 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.03.06  17:06:52
 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      0.3779: real time      0.3815
 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      0.0021: real time      0.0021


--------------------------------------- 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      1.1936: real time      1.2027
    SETDIJ:  cpu time      1.2392: real time      1.2447
    TRIAL :  cpu time    325.5902: real time    328.5459
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    328.2301: real time    331.8160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1014407E+02  (-0.1239868E+00)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.1682133 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.13895261
  -exchange      EXHF   =        26.45466968
  -V(xc)+E(xc)   XCENC  =       -66.97108037
  PAW double counting   =       339.38411603     -258.63434540
  entropy T*S    EENTRO =         0.00114859
  eigenvalues    EBANDS =       -33.75076424
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14407262 eV

  energy without entropy =      -10.14522121  energy(sigma->0) =      -10.14445549
  exchange ACFDT corr.  =        -0.00266528  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6493
    SETDIJ:  cpu time      1.2303: real time      1.2360
    TRIAL :  cpu time    322.4114: real time    325.2205
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2017: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    324.4907: real time    327.3131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151424E+00  (-0.1564194E+00)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.1459145 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.75958059
  -exchange      EXHF   =        26.45698283
  -V(xc)+E(xc)   XCENC  =       -66.95138784
  PAW double counting   =       497.76524954     -417.00011820
  entropy T*S    EENTRO =         0.00111409
  eigenvalues    EBANDS =       -34.28275205
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.25921498 eV

  energy without entropy =      -10.26032907  energy(sigma->0) =      -10.25958634
  exchange ACFDT corr.  =        -0.00255545  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6495
    SETDIJ:  cpu time      1.2377: real time      1.2437
    TRIAL :  cpu time    322.5936: real time    325.3689
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    324.6798: real time    327.4688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1402757E+00  (-0.1403258E+00)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.1228239 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.40659298
  -exchange      EXHF   =        26.46299259
  -V(xc)+E(xc)   XCENC  =       -66.92470341
  PAW double counting   =       972.62789953     -891.84353487
  entropy T*S    EENTRO =         0.00084413
  eigenvalues    EBANDS =       -34.82790837
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.39949067 eV

  energy without entropy =      -10.40033480  energy(sigma->0) =      -10.39977205
  exchange ACFDT corr.  =        -0.00269056  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2302: real time      1.2360
    TRIAL :  cpu time    321.9507: real time    324.7174
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2014: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    324.0287: real time    326.8091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1253339E+00  (-0.1162310E+00)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.1017506 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.30462115
  -exchange      EXHF   =        26.47315252
  -V(xc)+E(xc)   XCENC  =       -66.90015112
  PAW double counting   =      2088.02862774    -2007.22885858
  entropy T*S    EENTRO =         0.00042597
  eigenvalues    EBANDS =       -35.10506089
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.52482459 eV

  energy without entropy =      -10.52525056  energy(sigma->0) =      -10.52496658
  exchange ACFDT corr.  =        -0.00274882  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2291: real time      1.2350
    TRIAL :  cpu time    321.9184: real time    324.6755
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    323.9955: real time    326.7658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051403E+00  (-0.9648809E-01)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0834667 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.43285784
  -exchange      EXHF   =        26.48494880
  -V(xc)+E(xc)   XCENC  =       -66.88323743
  PAW double counting   =      4229.54545087    -4148.73802281
  entropy T*S    EENTRO =        -0.00000370
  eigenvalues    EBANDS =       -35.11791524
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.62996493 eV

  energy without entropy =      -10.62996124  energy(sigma->0) =      -10.62996370
  exchange ACFDT corr.  =        -0.00286614  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time    322.4351: real time    325.2038
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2007: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    324.5187: real time    327.3012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8785506E-01  (-0.7870619E-01)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0676293 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.64260729
  -exchange      EXHF   =        26.49440493
  -V(xc)+E(xc)   XCENC  =       -66.87552749
  PAW double counting   =      7723.47408486    -7642.66681477
  entropy T*S    EENTRO =        -0.00036896
  eigenvalues    EBANDS =       -35.01259929
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.71781999 eV

  energy without entropy =      -10.71745104  energy(sigma->0) =      -10.71769701
  exchange ACFDT corr.  =        -0.00297606  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2327: real time      1.2387
    TRIAL :  cpu time    322.8963: real time    325.6579
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    324.9778: real time    327.7526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7115202E-01  (-0.6084556E-01)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0535931 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.80347898
  -exchange      EXHF   =        26.49894108
  -V(xc)+E(xc)   XCENC  =       -66.87524287
  PAW double counting   =     12797.09020230   -12716.28873500
  entropy T*S    EENTRO =        -0.00065812
  eigenvalues    EBANDS =       -34.92153234
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78897201 eV

  energy without entropy =      -10.78831389  energy(sigma->0) =      -10.78875264
  exchange ACFDT corr.  =        -0.00305779  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2247: real time      1.2304
    TRIAL :  cpu time    322.4226: real time    325.1274
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2006: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    324.4946: real time    327.2127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5424484E-01  (-0.4412759E-01)
 number of electron      12.0000000 magnetization      -0.0000070
 augmentation part       -0.0409469 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.86662617
  -exchange      EXHF   =        26.49883009
  -V(xc)+E(xc)   XCENC  =       -66.87875924
  PAW double counting   =     19595.75866976   -19514.96512668
  entropy T*S    EENTRO =        -0.00088935
  eigenvalues    EBANDS =       -34.90078926
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84321685 eV

  energy without entropy =      -10.84232750  energy(sigma->0) =      -10.84292040
  exchange ACFDT corr.  =        -0.00311559  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2303: real time      1.2360
    TRIAL :  cpu time    322.3466: real time    325.0792
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    324.4250: real time    327.1706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3874347E-01  (-0.2990905E-01)
 number of electron      12.0000000 magnetization      -0.0000119
 augmentation part       -0.0297651 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.85996974
  -exchange      EXHF   =        26.49653011
  -V(xc)+E(xc)   XCENC  =       -66.88254917
  PAW double counting   =     28136.58190653   -28055.79575015
  entropy T*S    EENTRO =        -0.00108188
  eigenvalues    EBANDS =       -34.93248130
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88196032 eV

  energy without entropy =      -10.88087844  energy(sigma->0) =      -10.88159970
  exchange ACFDT corr.  =        -0.00316050  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2329: real time      1.2385
    TRIAL :  cpu time    322.8409: real time    325.5477
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.9217: real time    327.6418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2582478E-01  (-0.1860059E-01)
 number of electron      12.0000000 magnetization      -0.0000169
 augmentation part       -0.0204559 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.84616286
  -exchange      EXHF   =        26.49467742
  -V(xc)+E(xc)   XCENC  =       -66.88461803
  PAW double counting   =     38086.01221912   -38005.23160010
  entropy T*S    EENTRO =        -0.00124919
  eigenvalues    EBANDS =       -34.96246151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90778510 eV

  energy without entropy =      -10.90653590  energy(sigma->0) =      -10.90736870
  exchange ACFDT corr.  =        -0.00320072  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2340: real time      1.2396
    TRIAL :  cpu time    322.7329: real time    325.4936
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2009: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.8142: real time    327.5887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572951E-01  (-0.1042890E-01)
 number of electron      12.0000000 magnetization      -0.0000216
 augmentation part       -0.0132862 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.86294544
  -exchange      EXHF   =        26.49424754
  -V(xc)+E(xc)   XCENC  =       -66.88503456
  PAW double counting   =     48568.70808821   -48487.93124811
  entropy T*S    EENTRO =        -0.00139636
  eigenvalues    EBANDS =       -34.95661581
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92351461 eV

  energy without entropy =      -10.92211825  energy(sigma->0) =      -10.92304916
  exchange ACFDT corr.  =        -0.00324091  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2329: real time      1.2387
    TRIAL :  cpu time    322.6048: real time    325.3533
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2019: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.6864: real time    327.4481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8599092E-02  (-0.5238879E-02)
 number of electron      12.0000000 magnetization      -0.0000256
 augmentation part       -0.0081740 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.89858721
  -exchange      EXHF   =        26.49460258
  -V(xc)+E(xc)   XCENC  =       -66.88492016
  PAW double counting   =     58444.52849156   -58363.75444036
  entropy T*S    EENTRO =        -0.00152332
  eigenvalues    EBANDS =       -34.92710651
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93211371 eV

  energy without entropy =      -10.93059038  energy(sigma->0) =      -10.93160593
  exchange ACFDT corr.  =        -0.00328142  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2247: real time      1.2303
    TRIAL :  cpu time    322.2622: real time    324.9951
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    324.3347: real time    327.0808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4192913E-02  (-0.2346984E-02)
 number of electron      12.0000000 magnetization      -0.0000291
 augmentation part       -0.0047804 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.92602494
  -exchange      EXHF   =        26.49490337
  -V(xc)+E(xc)   XCENC  =       -66.88514409
  PAW double counting   =     66787.87449020   -66707.10291013
  entropy T*S    EENTRO =        -0.00163023
  eigenvalues    EBANDS =       -34.90134046
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93630662 eV

  energy without entropy =      -10.93467639  energy(sigma->0) =      -10.93576321
  exchange ACFDT corr.  =        -0.00331998  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2359: real time      1.2415
    TRIAL :  cpu time    322.3743: real time    325.1366
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    324.4584: real time    327.2340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807877E-02  (-0.9279474E-03)
 number of electron      12.0000000 magnetization      -0.0000321
 augmentation part       -0.0026815 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93535506
  -exchange      EXHF   =        26.49490744
  -V(xc)+E(xc)   XCENC  =       -66.88580835
  PAW double counting   =     73141.29860128   -73060.52907280
  entropy T*S    EENTRO =        -0.00171960
  eigenvalues    EBANDS =       -34.89099953
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93811450 eV

  energy without entropy =      -10.93639489  energy(sigma->0) =      -10.93754129
  exchange ACFDT corr.  =        -0.00335473  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2327: real time      1.2385
    TRIAL :  cpu time    321.7060: real time    324.4589
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2008: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    323.7864: real time    326.5527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6808719E-03  (-0.3351977E-03)
 number of electron      12.0000000 magnetization      -0.0000345
 augmentation part       -0.0014929 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93488923
  -exchange      EXHF   =        26.49482386
  -V(xc)+E(xc)   XCENC  =       -66.88654585
  PAW double counting   =     77489.68322341   -77408.91541567
  entropy T*S    EENTRO =        -0.00179481
  eigenvalues    EBANDS =       -34.88951504
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93879537 eV

  energy without entropy =      -10.93700056  energy(sigma->0) =      -10.93819710
  exchange ACFDT corr.  =        -0.00338556  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6493
    SETDIJ:  cpu time      1.2354: real time      1.2412
    TRIAL :  cpu time    322.4635: real time    325.2453
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    324.5477: real time    327.3434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2374449E-03  (-0.1339274E-03)
 number of electron      12.0000000 magnetization      -0.0000363
 augmentation part       -0.0009029 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93535350
  -exchange      EXHF   =        26.49487332
  -V(xc)+E(xc)   XCENC  =       -66.88705065
  PAW double counting   =     80119.09136966   -80038.32466107
  entropy T*S    EENTRO =        -0.00185833
  eigenvalues    EBANDS =       -34.88765852
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93903281 eV

  energy without entropy =      -10.93717448  energy(sigma->0) =      -10.93841337
  exchange ACFDT corr.  =        -0.00341319  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2381: real time      1.2441
    TRIAL :  cpu time    322.5500: real time    325.3281
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.6368: real time    327.4280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9860941E-04  (-0.7482043E-04)
 number of electron      12.0000000 magnetization      -0.0000377
 augmentation part       -0.0006806 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93975299
  -exchange      EXHF   =        26.49506801
  -V(xc)+E(xc)   XCENC  =       -66.88729218
  PAW double counting   =     81482.73140378   -81401.96529732
  entropy T*S    EENTRO =        -0.00191156
  eigenvalues    EBANDS =       -34.88264514
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93913142 eV

  energy without entropy =      -10.93721987  energy(sigma->0) =      -10.93849424
  exchange ACFDT corr.  =        -0.00343705  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2365: real time      1.2423
    TRIAL :  cpu time    322.4371: real time    325.1871
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    324.5215: real time    327.2849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6151538E-04  (-0.5403666E-04)
 number of electron      12.0000000 magnetization      -0.0000387
 augmentation part       -0.0006623 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94508603
  -exchange      EXHF   =        26.49532300
  -V(xc)+E(xc)   XCENC  =       -66.88737821
  PAW double counting   =     82030.32552078   -81949.55965994
  entropy T*S    EENTRO =        -0.00195563
  eigenvalues    EBANDS =       -34.87724373
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93919294 eV

  energy without entropy =      -10.93723730  energy(sigma->0) =      -10.93854106
  exchange ACFDT corr.  =        -0.00345927  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2351: real time      1.2408
    TRIAL :  cpu time    322.8083: real time    325.5146
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    324.8913: real time    327.6110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4776639E-04  (-0.4043727E-04)
 number of electron      12.0000000 magnetization      -0.0000392
 augmentation part       -0.0007412 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94876314
  -exchange      EXHF   =        26.49557257
  -V(xc)+E(xc)   XCENC  =       -66.88740532
  PAW double counting   =     82118.37514821   -82037.60938886
  entropy T*S    EENTRO =        -0.00199197
  eigenvalues    EBANDS =       -34.87369128
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93924070 eV

  energy without entropy =      -10.93724873  energy(sigma->0) =      -10.93857671
  exchange ACFDT corr.  =        -0.00347854  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2358: real time      1.2416
    TRIAL :  cpu time    322.9487: real time    325.7096
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    325.0327: real time    327.8073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3676688E-04  (-0.2877142E-04)
 number of electron      12.0000000 magnetization      -0.0000395
 augmentation part       -0.0008535 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95082972
  -exchange      EXHF   =        26.49579102
  -V(xc)+E(xc)   XCENC  =       -66.88741878
  PAW double counting   =     81986.43963627   -81905.67390919
  entropy T*S    EENTRO =        -0.00202200
  eigenvalues    EBANDS =       -34.87179786
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93927747 eV

  energy without entropy =      -10.93725547  energy(sigma->0) =      -10.93860347
  exchange ACFDT corr.  =        -0.00349509  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2360: real time      1.2421
    TRIAL :  cpu time    322.3286: real time    325.0963
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2005: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    324.4124: real time    327.1935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2645880E-04  (-0.1928268E-04)
 number of electron      12.0000000 magnetization      -0.0000396
 augmentation part       -0.0009644 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95251599
  -exchange      EXHF   =        26.49597876
  -V(xc)+E(xc)   XCENC  =       -66.88742741
  PAW double counting   =     81775.30307844   -81694.53735692
  entropy T*S    EENTRO =        -0.00204690
  eigenvalues    EBANDS =       -34.87028157
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93930393 eV

  energy without entropy =      -10.93725703  energy(sigma->0) =      -10.93862163
  exchange ACFDT corr.  =        -0.00350934  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2182: real time      1.2242
    TRIAL :  cpu time    322.2991: real time    325.0500
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    324.3659: real time    327.1303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1790095E-04  (-0.1234500E-04)
 number of electron      12.0000000 magnetization      -0.0000395
 augmentation part       -0.0010578 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95447577
  -exchange      EXHF   =        26.49614182
  -V(xc)+E(xc)   XCENC  =       -66.88742829
  PAW double counting   =     81560.80422418   -81480.03842092
  entropy T*S    EENTRO =        -0.00206754
  eigenvalues    EBANDS =       -34.86855871
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93932183 eV

  energy without entropy =      -10.93725429  energy(sigma->0) =      -10.93863265
  exchange ACFDT corr.  =        -0.00352162  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6493
    SETDIJ:  cpu time      1.2365: real time      1.2424
    TRIAL :  cpu time    322.4613: real time    325.2251
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1998: real time      0.2015
    --------------------------------------------
      LOOP:  cpu time    324.5448: real time    327.3219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163628E-04  (-0.7805482E-05)
 number of electron      12.0000000 magnetization      -0.0000393
 augmentation part       -0.0011294 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95655459
  -exchange      EXHF   =        26.49628360
  -V(xc)+E(xc)   XCENC  =       -66.88742112
  PAW double counting   =     81379.34137306   -81298.57558480
  entropy T*S    EENTRO =        -0.00208459
  eigenvalues    EBANDS =       -34.86660483
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93933347 eV

  energy without entropy =      -10.93724888  energy(sigma->0) =      -10.93863860
  exchange ACFDT corr.  =        -0.00353219  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6494
    SETDIJ:  cpu time      1.2348: real time      1.2406
    TRIAL :  cpu time    322.0675: real time    324.8276
    CORREC:  cpu time      0.0030: real time      0.0031
    EDDIAG:  cpu time    321.7134: real time    324.4343
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    645.8639: real time    651.3583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7495604E-05  (-0.5058069E-05)
 number of electron      12.0000000 magnetization      -0.0000390
 augmentation part       -0.0011806 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95838633
  -exchange      EXHF   =        26.49651015
  -V(xc)+E(xc)   XCENC  =       -66.88740920
  PAW double counting   =     81241.94668489   -81161.18084837
  entropy T*S    EENTRO =        -0.00209865
  eigenvalues    EBANDS =       -34.86494608
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93934096 eV

  energy without entropy =      -10.93724231  energy(sigma->0) =      -10.93864141
  exchange ACFDT corr.  =        -0.00354123  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.1911


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

 Fermi energy:         2.6787140241

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3492      1.00000
      2     -10.0730      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      11.6198      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      11.6186      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      11.6186      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       9.6888      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      0.25788
      9       5.2635     -0.00000
     10       5.7014     -0.00000
     11       8.4768      0.00000
     12       9.7226      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       9.5353      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      11.3662      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       5.7095     -0.00000
      8       7.1894     -0.00000
      9       7.7360     -0.00000
     10       8.2074     -0.00000
     11       8.5481      0.00000
     12       9.6743      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       8.1936     -0.00000
     11       8.4672      0.00000
     12       9.7312      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       8.1805     -0.00000
     11       8.4766      0.00000
     12       9.6272      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       7.1893     -0.00000
      9       7.7361     -0.00000
     10       8.2084     -0.00000
     11       8.5623      0.00000
     12       9.6898      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       7.7357     -0.00000
     10       8.1943     -0.00000
     11       8.4654      0.00000
     12       9.6696      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       8.2082     -0.00000
     11       8.7667      0.00000
     12       9.8818      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       9.0399      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       9.0399      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       9.0399      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       9.0399      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       9.0399      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       9.0398      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       8.9138      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       8.9139      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      0.49747
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.9139      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       8.9140      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       8.9139      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      0.49745
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.9140      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       0.5673      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      0.06768
      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    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       7.6700     -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       7.6689     -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       7.6676     -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       7.6676     -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       7.6687     -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       7.6673     -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       5.6647     -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:         2.6787140241

 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      11.6183      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      11.6183      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      11.6184      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      10.4172      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       1.2034      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      10.4169      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       9.5616      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       9.5923      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      0.25798
      9       5.2635     -0.00000
     10       5.7014     -0.00000
     11       8.4768      0.00000
     12       9.4926      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      0.62245
      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      0.62245
      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    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      0.62245
      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       9.0386      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       9.0386      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       9.0386      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       9.0386      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       9.0386      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       9.0386      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      0.49770
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8882      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      0.49771
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8883      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      0.49770
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8884      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      0.49770
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6369     -0.00000
     12       8.8897      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      0.49770
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6369     -0.00000
     12       8.8893      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      0.49771
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8883      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       7.6711     -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       7.6713     -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       7.6725     -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       7.6723     -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       7.6730     -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       7.6718     -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    264.8387: real time    266.7829
    FORNL :  cpu time      0.3688: real time      0.3739
    FORCOR:  cpu time      1.8780: real time      1.8897
    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
 -----------------------------------------------------------------------------------------------
   0.129E-05 -.402E-05 0.156E+03   0.410E-13 0.244E-13 -.155E+03   -.152E-05 0.343E-05 -.125E+01
   -.175E-07 0.145E-05 0.520E+02   -.130E-12 -.787E-13 -.519E+02   0.598E-06 -.760E-06 0.128E+00
   -.190E-05 -.113E-05 -.520E+02   0.130E-12 0.811E-13 0.519E+02   -.155E-07 0.109E-05 -.128E+00
   0.380E-05 -.663E-06 -.156E+03   -.406E-13 -.220E-13 0.155E+03   -.388E-05 0.202E-05 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.389E-05 -.435E-05 0.357E-04   0.721E-15 0.484E-14 -.284E-13   -.482E-05 0.578E-05 -.130E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000001     -0.054013
      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  =       -10.93934096 eV

  energy  without entropy=      -10.93724231  energy(sigma->0) =      -10.93864141
 


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


    POTLOK:  cpu time      1.8676: real time      1.8792


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.214E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.0802: real time      1.8996
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0503: real time      0.0506
    POTLOK:  cpu time      1.8779: real time      1.8901
    EDDIAG:  cpu time    322.0672: real time    324.6816
    CHARGE:  cpu time      0.2009: real time      0.2026
 writing wavefunctions
     LOOP+:  cpu time   8708.6228: real time   8785.6290


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


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2351: real time      1.2409
    TRIAL :  cpu time    321.8845: real time    324.5677
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    323.9743: real time    326.6719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5362834E-03  (-0.1251085E-02)
 number of electron      12.0000000 magnetization      -0.0000364
 augmentation part       -0.0012249 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.33068535
  -exchange      EXHF   =        26.49687104
  -V(xc)+E(xc)   XCENC  =       -66.88746216
  PAW double counting   =     81152.71298737   -81071.94718705
  entropy T*S    EENTRO =        -0.00236997
  eigenvalues    EBANDS =       -34.59995337
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93879718 eV

  energy without entropy =      -10.93642722  energy(sigma->0) =      -10.93800719
  exchange ACFDT corr.  =        -0.00372537  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2354: real time      1.2418
    TRIAL :  cpu time    321.8370: real time    324.5326
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    323.9203: real time    326.6295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026249E-02  (-0.9799826E-03)
 number of electron      12.0000000 magnetization      -0.0000360
 augmentation part       -0.0012192 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.21425670
  -exchange      EXHF   =        26.49531419
  -V(xc)+E(xc)   XCENC  =       -66.88808486
  PAW double counting   =     81152.27029403   -81071.50440278
  entropy T*S    EENTRO =        -0.00236775
  eigenvalues    EBANDS =       -34.71532284
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93982343 eV

  energy without entropy =      -10.93745569  energy(sigma->0) =      -10.93903418
  exchange ACFDT corr.  =        -0.00372287  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2367: real time      1.2425
    TRIAL :  cpu time    321.9023: real time    324.5789
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    323.9863: real time    326.6764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6977878E-03  (-0.3931613E-03)
 number of electron      12.0000000 magnetization      -0.0000355
 augmentation part       -0.0012203 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.09285440
  -exchange      EXHF   =        26.49382167
  -V(xc)+E(xc)   XCENC  =       -66.88870481
  PAW double counting   =     81152.73109501   -81071.96513985
  entropy T*S    EENTRO =        -0.00236913
  eigenvalues    EBANDS =       -34.83537659
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94052122 eV

  energy without entropy =      -10.93815209  energy(sigma->0) =      -10.93973151
  exchange ACFDT corr.  =        -0.00372057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2206: real time      1.2265
    TRIAL :  cpu time    321.6061: real time    324.2830
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.6740: real time    326.3644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2641556E-03  (-0.1838598E-03)
 number of electron      12.0000000 magnetization      -0.0000350
 augmentation part       -0.0012245 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.03162407
  -exchange      EXHF   =        26.49333658
  -V(xc)+E(xc)   XCENC  =       -66.88896345
  PAW double counting   =     81152.69846745   -81071.93252750
  entropy T*S    EENTRO =        -0.00237458
  eigenvalues    EBANDS =       -34.89611076
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94078538 eV

  energy without entropy =      -10.93841079  energy(sigma->0) =      -10.93999385
  exchange ACFDT corr.  =        -0.00372028  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2365: real time      1.2426
    TRIAL :  cpu time    321.5027: real time    324.1819
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    323.5869: real time    326.2795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1373335E-03  (-0.1225718E-03)
 number of electron      12.0000000 magnetization      -0.0000345
 augmentation part       -0.0012284 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.03156900
  -exchange      EXHF   =        26.49370167
  -V(xc)+E(xc)   XCENC  =       -66.88889300
  PAW double counting   =     81153.42215927   -81072.65627225
  entropy T*S    EENTRO =        -0.00238237
  eigenvalues    EBANDS =       -34.89668030
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94092271 eV

  energy without entropy =      -10.93854034  energy(sigma->0) =      -10.94012859
  exchange ACFDT corr.  =        -0.00372166  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2355: real time      1.2412
    TRIAL :  cpu time    321.2590: real time    323.9386
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    323.3419: real time    326.0349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9421531E-04  (-0.6988080E-04)
 number of electron      12.0000000 magnetization      -0.0000340
 augmentation part       -0.0012311 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.06347715
  -exchange      EXHF   =        26.49438449
  -V(xc)+E(xc)   XCENC  =       -66.88868180
  PAW double counting   =     81154.95730842   -81074.19149664
  entropy T*S    EENTRO =        -0.00239009
  eigenvalues    EBANDS =       -34.86567738
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94101692 eV

  energy without entropy =      -10.93862683  energy(sigma->0) =      -10.94022023
  exchange ACFDT corr.  =        -0.00372575  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6478
    SETDIJ:  cpu time      1.2247: real time      1.2304
    TRIAL :  cpu time    321.6078: real time    324.3182
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    323.6795: real time    326.4033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5231427E-04  (-0.3611902E-04)
 number of electron      12.0000000 magnetization      -0.0000334
 augmentation part       -0.0012320 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.09799245
  -exchange      EXHF   =        26.49498010
  -V(xc)+E(xc)   XCENC  =       -66.88848198
  PAW double counting   =     81156.99860661   -81076.23287932
  entropy T*S    EENTRO =        -0.00239627
  eigenvalues    EBANDS =       -34.83191760
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94106924 eV

  energy without entropy =      -10.93867297  energy(sigma->0) =      -10.94027048
  exchange ACFDT corr.  =        -0.00373017  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2359: real time      1.2417
    TRIAL :  cpu time    322.0798: real time    324.7809
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    324.1642: real time    326.8788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2751731E-04  (-0.2158351E-04)
 number of electron      12.0000000 magnetization      -0.0000329
 augmentation part       -0.0012305 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.11976522
  -exchange      EXHF   =        26.49532413
  -V(xc)+E(xc)   XCENC  =       -66.88836352
  PAW double counting   =     81159.87428869   -81079.10857851
  entropy T*S    EENTRO =        -0.00240075
  eigenvalues    EBANDS =       -34.81061156
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94109676 eV

  energy without entropy =      -10.93869600  energy(sigma->0) =      -10.94029650
  exchange ACFDT corr.  =        -0.00373443  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2246: real time      1.2303
    TRIAL :  cpu time    321.4156: real time    324.1089
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    323.4878: real time    326.1946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1748223E-04  (-0.1475915E-04)
 number of electron      12.0000000 magnetization      -0.0000324
 augmentation part       -0.0012271 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.12570712
  -exchange      EXHF   =        26.49540039
  -V(xc)+E(xc)   XCENC  =       -66.88833662
  PAW double counting   =     81164.18255891   -81083.41681935
  entropy T*S    EENTRO =        -0.00240412
  eigenvalues    EBANDS =       -34.80481520
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94111424 eV

  energy without entropy =      -10.93871012  energy(sigma->0) =      -10.94031287
  exchange ACFDT corr.  =        -0.00373725  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2345: real time      1.2409
    TRIAL :  cpu time    321.7000: real time    324.3724
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    323.7829: real time    326.4691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1205664E-04  (-0.9212916E-05)
 number of electron      12.0000000 magnetization      -0.0000319
 augmentation part       -0.0012229 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.12100918
  -exchange      EXHF   =        26.49530462
  -V(xc)+E(xc)   XCENC  =       -66.88836910
  PAW double counting   =     81170.08907027   -81089.32332507
  entropy T*S    EENTRO =        -0.00240702
  eigenvalues    EBANDS =       -34.80939922
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94112629 eV

  energy without entropy =      -10.93871928  energy(sigma->0) =      -10.94032396
  exchange ACFDT corr.  =        -0.00373950  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6487
    SETDIJ:  cpu time      1.2368: real time      1.2426
    TRIAL :  cpu time    321.9110: real time    324.5976
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    321.9311: real time    324.6335
    CHARGE:  cpu time      0.2014: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    645.9269: real time    651.3295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7368522E-05  (-0.5111517E-05)
 number of electron      12.0000000 magnetization      -0.0000314
 augmentation part       -0.0012195 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.70957235
  -Hartree energ DENC   =      -509.11342920
  -exchange      EXHF   =        26.49510479
  -V(xc)+E(xc)   XCENC  =       -66.88841490
  PAW double counting   =     81176.72261453   -81095.95685215
  entropy T*S    EENTRO =        -0.00240982
  eigenvalues    EBANDS =       -34.81682377
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94113366 eV

  energy without entropy =      -10.93872385  energy(sigma->0) =      -10.94033039
  exchange ACFDT corr.  =        -0.00374150  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0604


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4519       2 -70.3857       3 -70.3890       4 -70.4559
 
 
 
 E-fermi :   2.6839     XC(G=0):  -4.7785     alpha+bet : -8.1680

 Fermi energy:         2.6838863994

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3504      1.00000
      2     -10.0511      1.00000
      3      -8.0145      1.00000
      4      -5.2168      1.00000
      5      -1.9176      1.00000
      6       2.0481      1.00003
      7       4.5209     -0.00000
      8       6.5188     -0.00000
      9       6.7201     -0.00000
     10      10.8436      0.00000
     11      10.8621      0.00000
     12      15.5582      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1422      1.00000
      2      -9.8421      1.00000
      3      -7.8040      1.00000
      4      -5.0018      1.00000
      5      -1.7070      1.00000
      6       2.2562      1.00487
      7       4.6987     -0.00000
      8       6.6923     -0.00000
      9       6.8892     -0.00000
     10      10.9600      0.00000
     11      11.0134      0.00000
     12      12.6325      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1422      1.00000
      2      -9.8421      1.00000
      3      -7.8040      1.00000
      4      -5.0018      1.00000
      5      -1.7070      1.00000
      6       2.2562      1.00487
      7       4.6987     -0.00000
      8       6.6923     -0.00000
      9       6.8892     -0.00000
     10      10.9600      0.00000
     11      11.0134      0.00000
     12      12.6325      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1422      1.00000
      2      -9.8421      1.00000
      3      -7.8040      1.00000
      4      -5.0018      1.00000
      5      -1.7070      1.00000
      6       2.2562      1.00487
      7       4.6987     -0.00000
      8       6.6923     -0.00000
      9       6.8892     -0.00000
     10      10.9600      0.00000
     11      11.0134      0.00000
     12      12.6325      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5172      1.00000
      2      -9.2150      1.00000
      3      -7.1725      1.00000
      4      -4.3586      1.00000
      5      -1.0780      1.00000
      6       2.8560     -0.00284
      7       5.2200     -0.00000
      8       7.1839     -0.00000
      9       7.3607     -0.00000
     10       9.1332      0.00000
     11      10.0317      0.00000
     12      11.5971      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5172      1.00000
      2      -9.2150      1.00000
      3      -7.1725      1.00000
      4      -4.3586      1.00000
      5      -1.0780      1.00000
      6       2.8560     -0.00284
      7       5.2200     -0.00000
      8       7.1839     -0.00000
      9       7.3607     -0.00000
     10       9.1332      0.00000
     11      10.0317      0.00000
     12      11.5960      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5172      1.00000
      2      -9.2150      1.00000
      3      -7.1725      1.00000
      4      -4.3586      1.00000
      5      -1.0780      1.00000
      6       2.8560     -0.00284
      7       5.2200     -0.00000
      8       7.1839     -0.00000
      9       7.3607     -0.00000
     10       9.1332      0.00000
     11      10.0317      0.00000
     12      11.5960      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4747      1.00000
      2      -8.1686      1.00000
      3      -6.1195      1.00000
      4      -3.2919      1.00000
      5      -0.0436      1.00000
      6       3.7302     -0.00000
      7       5.4029     -0.00000
      8       6.2635     -0.00000
      9       6.7019     -0.00000
     10       8.0974     -0.00000
     11       8.2520      0.00000
     12       8.6253      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4747      1.00000
      2      -8.1686      1.00000
      3      -6.1195      1.00000
      4      -3.2919      1.00000
      5      -0.0436      1.00000
      6       3.7302     -0.00000
      7       5.4029     -0.00000
      8       6.2635     -0.00000
      9       6.7019     -0.00000
     10       8.0974     -0.00000
     11       8.2520      0.00000
     12       8.6253      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4747      1.00000
      2      -8.1686      1.00000
      3      -6.1195      1.00000
      4      -3.2919      1.00000
      5      -0.0436      1.00000
      6       3.7302     -0.00000
      7       5.4029     -0.00000
      8       6.2635     -0.00000
      9       6.7019     -0.00000
     10       8.0974     -0.00000
     11       8.2520      0.00000
     12       8.6253      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0126      1.00000
      2      -6.7008      1.00000
      3      -4.6454      1.00000
      4      -1.8246      1.00000
      5       1.2044      1.00000
      6       2.2141      1.00220
      7       3.4270     -0.00000
      8       5.2279     -0.00000
      9       5.3959     -0.00000
     10       7.3840     -0.00000
     11       7.8647     -0.00000
     12      10.4154      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0126      1.00000
      2      -6.7008      1.00000
      3      -4.6454      1.00000
      4      -1.8246      1.00000
      5       1.2044      1.00000
      6       2.2141      1.00220
      7       3.4270     -0.00000
      8       5.2279     -0.00000
      9       5.3959     -0.00000
     10       7.3840     -0.00000
     11       7.8647     -0.00000
     12      10.4155      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0126      1.00000
      2      -6.7008      1.00000
      3      -4.6454      1.00000
      4      -1.8246      1.00000
      5       1.2044      1.00000
      6       2.2141      1.00220
      7       3.4270     -0.00000
      8       5.2279     -0.00000
      9       5.3959     -0.00000
     10       7.3840     -0.00000
     11       7.8647     -0.00000
     12      10.4155      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1270      1.00000
      2      -4.8112      1.00000
      3      -2.7715      1.00000
      4      -1.1665      1.00000
      5      -0.2297      1.00000
      6       0.7135      1.00000
      7       2.4047      1.03185
      8       3.3808     -0.00000
      9       5.0723     -0.00000
     10       6.8701     -0.00000
     11       7.8835     -0.00000
     12       9.9159      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1270      1.00000
      2      -4.8112      1.00000
      3      -2.7715      1.00000
      4      -1.1665      1.00000
      5      -0.2297      1.00000
      6       0.7135      1.00000
      7       2.4047      1.03185
      8       3.3808     -0.00000
      9       5.0723     -0.00000
     10       6.8701     -0.00000
     11       7.8835     -0.00000
     12       9.9158      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1270      1.00000
      2      -4.8112      1.00000
      3      -2.7715      1.00000
      4      -1.1665      1.00000
      5      -0.2297      1.00000
      6       0.7135      1.00000
      7       2.4047      1.03185
      8       3.3808     -0.00000
      9       5.0723     -0.00000
     10       6.8701     -0.00000
     11       7.8835     -0.00000
     12       9.9156      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8458      1.00000
      2      -3.7922      1.00000
      3      -2.5696      1.00000
      4      -2.4975      1.00000
      5      -0.7994      1.00000
      6       0.0695      1.00000
      7       2.3778      1.02617
      8       2.7406      0.27156
      9       5.2645     -0.00000
     10       5.7020     -0.00000
     11       8.4791      0.00000
     12       9.6650      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8458      1.00000
      2      -3.7922      1.00000
      3      -2.5696      1.00000
      4      -2.4975      1.00000
      5      -0.7994      1.00000
      6       0.0695      1.00000
      7       2.3778      1.02617
      8       2.7406      0.27156
      9       5.2645     -0.00000
     10       5.7020     -0.00000
     11       8.4791      0.00000
     12       9.7102      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8458      1.00000
      2      -3.7922      1.00000
      3      -2.5696      1.00000
      4      -2.4975      1.00000
      5      -0.7994      1.00000
      6       0.0695      1.00000
      7       2.3778      1.02617
      8       2.7406      0.27156
      9       5.2645     -0.00000
     10       5.7020     -0.00000
     11       8.4791      0.00000
     12       9.4817      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7255      1.00000
      2      -9.4241      1.00000
      3      -7.3830      1.00000
      4      -4.5727      1.00000
      5      -1.2871      1.00000
      6       2.6604      0.60364
      7       5.0493     -0.00000
      8       7.0321     -0.00000
      9       7.2154     -0.00000
     10      10.7582      0.00000
     11      10.8443      0.00000
     12      11.3778      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7255      1.00000
      2      -9.4241      1.00000
      3      -7.3830      1.00000
      4      -4.5727      1.00000
      5      -1.2871      1.00000
      6       2.6604      0.60364
      7       5.0493     -0.00000
      8       7.0321     -0.00000
      9       7.2154     -0.00000
     10      10.7582      0.00000
     11      10.8442      0.00000
     12      11.3761      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7255      1.00000
      2      -9.4241      1.00000
      3      -7.3830      1.00000
      4      -4.5727      1.00000
      5      -1.2871      1.00000
      6       2.6604      0.60364
      7       5.0493     -0.00000
      8       7.0321     -0.00000
      9       7.2154     -0.00000
     10      10.7583      0.00000
     11      10.8440      0.00000
     12      11.3768      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8918      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7175      1.00000
      5      -0.4539      1.00000
      6       3.4197     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1612      0.00000
     11       8.5251      0.00000
     12       9.6333      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8918      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7175      1.00000
      5      -0.4539      1.00000
      6       3.4197     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1597      0.00000
     11       8.5149      0.00000
     12       9.6759      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8918      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7175      1.00000
      5      -0.4539      1.00000
      6       3.4197     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1597      0.00000
     11       8.5148      0.00000
     12       9.6102      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8918      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7175      1.00000
      5      -0.4539      1.00000
      6       3.4197     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1616      0.00000
     11       8.5271      0.00000
     12       9.6409      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8918      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7175      1.00000
      5      -0.4539      1.00000
      6       3.4197     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1597      0.00000
     11       8.5148      0.00000
     12       9.6345      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8918      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7175      1.00000
      5      -0.4539      1.00000
      6       3.4197     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1679      0.00000
     11       8.5710      0.00000
     12       9.8494      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6682     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0315      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6682     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0315      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6682     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0315      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6682     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0315      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6682     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0315      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6682     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0314      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49081
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5979     -0.00000
     11       7.6372     -0.00000
     12       8.9256      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49080
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5979     -0.00000
     11       7.6372     -0.00000
     12       8.9259      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49081
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5979     -0.00000
     11       7.6372     -0.00000
     12       8.9259      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49081
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5979     -0.00000
     11       7.6372     -0.00000
     12       8.9259      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49081
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5979     -0.00000
     11       7.6372     -0.00000
     12       8.9259      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49080
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5979     -0.00000
     11       7.6372     -0.00000
     12       8.9259      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5562      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5562      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5562      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5562      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5562      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5562      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8486      1.00000
      2      -7.5398      1.00000
      3      -5.4872      1.00000
      4      -2.6556      1.00000
      5       0.5683      1.00000
      6       4.2238     -0.00000
      7       5.7406     -0.00000
      8       6.2087     -0.00000
      9       6.8589     -0.00000
     10       7.1556     -0.00000
     11       7.2773     -0.00000
     12       8.7375      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8486      1.00000
      2      -7.5398      1.00000
      3      -5.4872      1.00000
      4      -2.6556      1.00000
      5       0.5683      1.00000
      6       4.2238     -0.00000
      7       5.7406     -0.00000
      8       6.2087     -0.00000
      9       6.8589     -0.00000
     10       7.1556     -0.00000
     11       7.2773     -0.00000
     12       8.7375      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8486      1.00000
      2      -7.5398      1.00000
      3      -5.4872      1.00000
      4      -2.6556      1.00000
      5       0.5683      1.00000
      6       4.2238     -0.00000
      7       5.7406     -0.00000
      8       6.2087     -0.00000
      9       6.8589     -0.00000
     10       7.1556     -0.00000
     11       7.2773     -0.00000
     12       8.7375      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7880      1.00000
      6       2.8030      0.08272
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7880      1.00000
      6       2.8030      0.08272
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7880      1.00000
      6       2.8030      0.08272
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7880      1.00000
      6       2.8030      0.08272
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7880      1.00000
      6       2.8030      0.08272
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7880      1.00000
      6       2.8030      0.08272
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03391
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4014     -0.00000
     11       6.1785     -0.00000
     12       7.6609     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03391
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4014     -0.00000
     11       6.1785     -0.00000
     12       7.6598     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03391
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4014     -0.00000
     11       6.1785     -0.00000
     12       7.6586     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03391
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4014     -0.00000
     11       6.1785     -0.00000
     12       7.6585     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03391
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4014     -0.00000
     11       6.1785     -0.00000
     12       7.6597     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03391
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4014     -0.00000
     11       6.1785     -0.00000
     12       7.6583     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2210      1.00000
      2      -3.1614      1.00000
      3      -1.9376      1.00000
      4      -1.8829      1.00000
      5      -0.1988      1.00000
      6       0.6901      1.00000
      7       2.8672     -0.01370
      8       3.1274     -0.00375
      9       4.3193     -0.00000
     10       5.6018     -0.00000
     11       5.9902     -0.00000
     12       6.4287     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2210      1.00000
      2      -3.1614      1.00000
      3      -1.9376      1.00000
      4      -1.8829      1.00000
      5      -0.1988      1.00000
      6       0.6901      1.00000
      7       2.8672     -0.01370
      8       3.1274     -0.00375
      9       4.3193     -0.00000
     10       5.6018     -0.00000
     11       5.9902     -0.00000
     12       6.4287     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2210      1.00000
      2      -3.1614      1.00000
      3      -1.9376      1.00000
      4      -1.8829      1.00000
      5      -0.1988      1.00000
      6       0.6901      1.00000
      7       2.8672     -0.01370
      8       3.1274     -0.00375
      9       4.3193     -0.00000
     10       5.6018     -0.00000
     11       5.9902     -0.00000
     12       6.4287     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7085      1.00000
      2      -4.3900      1.00000
      3      -2.3460      1.00000
      4       0.3116      1.00000
      5       1.5978      1.00000
      6       1.9046      1.00000
      7       2.9835     -0.02791
      8       3.2584     -0.00019
      9       4.0178     -0.00000
     10       4.8179     -0.00000
     11       5.6553     -0.00000
     12       7.2720     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7085      1.00000
      2      -4.3900      1.00000
      3      -2.3460      1.00000
      4       0.3116      1.00000
      5       1.5978      1.00000
      6       1.9046      1.00000
      7       2.9835     -0.02791
      8       3.2584     -0.00019
      9       4.0178     -0.00000
     10       4.8179     -0.00000
     11       5.6553     -0.00000
     12       7.2720     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7085      1.00000
      2      -4.3900      1.00000
      3      -2.3460      1.00000
      4       0.3116      1.00000
      5       1.5978      1.00000
      6       1.9046      1.00000
      7       2.9835     -0.02791
      8       3.2584     -0.00019
      9       4.0178     -0.00000
     10       4.8179     -0.00000
     11       5.6553     -0.00000
     12       7.2720     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3043      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5191     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7606     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3043      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5191     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7606     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3043      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5191     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7606     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3043      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5191     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7606     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3043      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5191     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7606     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3043      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5191     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7606     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3905      1.00000
      2      -1.2843      1.00000
      3      -1.2838      1.00000
      4      -0.1063      1.00000
      5      -0.0938      1.00000
      6      -0.0837      1.00000
      7       1.6864      1.00000
      8       1.6880      1.00000
      9       3.1704     -0.00156
     10       4.9012     -0.00000
     11       5.2566     -0.00000
     12       5.2652     -0.00000
 Fermi energy:         2.6838863994

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3505      1.00000
      2     -10.0511      1.00000
      3      -8.0145      1.00000
      4      -5.2168      1.00000
      5      -1.9176      1.00000
      6       2.0481      1.00003
      7       4.5209     -0.00000
      8       6.5188     -0.00000
      9       6.7201     -0.00000
     10      10.8436      0.00000
     11      10.8621      0.00000
     12      15.5564      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1422      1.00000
      2      -9.8421      1.00000
      3      -7.8040      1.00000
      4      -5.0018      1.00000
      5      -1.7070      1.00000
      6       2.2561      1.00486
      7       4.6986     -0.00000
      8       6.6923     -0.00000
      9       6.8892     -0.00000
     10      10.9600      0.00000
     11      11.0134      0.00000
     12      12.6325      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1422      1.00000
      2      -9.8421      1.00000
      3      -7.8040      1.00000
      4      -5.0018      1.00000
      5      -1.7070      1.00000
      6       2.2561      1.00486
      7       4.6986     -0.00000
      8       6.6923     -0.00000
      9       6.8892     -0.00000
     10      10.9600      0.00000
     11      11.0134      0.00000
     12      12.6325      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1422      1.00000
      2      -9.8421      1.00000
      3      -7.8040      1.00000
      4      -5.0018      1.00000
      5      -1.7070      1.00000
      6       2.2561      1.00486
      7       4.6986     -0.00000
      8       6.6923     -0.00000
      9       6.8892     -0.00000
     10      10.9600      0.00000
     11      11.0134      0.00000
     12      12.6325      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5172      1.00000
      2      -9.2150      1.00000
      3      -7.1725      1.00000
      4      -4.3586      1.00000
      5      -1.0780      1.00000
      6       2.8560     -0.00278
      7       5.2200     -0.00000
      8       7.1839     -0.00000
      9       7.3607     -0.00000
     10       9.1332      0.00000
     11      10.0317      0.00000
     12      11.5957      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5172      1.00000
      2      -9.2150      1.00000
      3      -7.1725      1.00000
      4      -4.3586      1.00000
      5      -1.0780      1.00000
      6       2.8560     -0.00278
      7       5.2200     -0.00000
      8       7.1839     -0.00000
      9       7.3607     -0.00000
     10       9.1332      0.00000
     11      10.0317      0.00000
     12      11.5957      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5172      1.00000
      2      -9.2150      1.00000
      3      -7.1725      1.00000
      4      -4.3586      1.00000
      5      -1.0780      1.00000
      6       2.8560     -0.00278
      7       5.2200     -0.00000
      8       7.1839     -0.00000
      9       7.3607     -0.00000
     10       9.1332      0.00000
     11      10.0317      0.00000
     12      11.5958      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4747      1.00000
      2      -8.1686      1.00000
      3      -6.1195      1.00000
      4      -3.2920      1.00000
      5      -0.0437      1.00000
      6       3.7301     -0.00000
      7       5.4029     -0.00000
      8       6.2635     -0.00000
      9       6.7019     -0.00000
     10       8.0974     -0.00000
     11       8.2520      0.00000
     12       8.6253      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4747      1.00000
      2      -8.1686      1.00000
      3      -6.1195      1.00000
      4      -3.2920      1.00000
      5      -0.0437      1.00000
      6       3.7301     -0.00000
      7       5.4029     -0.00000
      8       6.2635     -0.00000
      9       6.7019     -0.00000
     10       8.0974     -0.00000
     11       8.2520      0.00000
     12       8.6253      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4747      1.00000
      2      -8.1686      1.00000
      3      -6.1195      1.00000
      4      -3.2920      1.00000
      5      -0.0437      1.00000
      6       3.7301     -0.00000
      7       5.4029     -0.00000
      8       6.2635     -0.00000
      9       6.7019     -0.00000
     10       8.0974     -0.00000
     11       8.2520      0.00000
     12       8.6253      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0126      1.00000
      2      -6.7008      1.00000
      3      -4.6454      1.00000
      4      -1.8246      1.00000
      5       1.2044      1.00000
      6       2.2140      1.00220
      7       3.4270     -0.00000
      8       5.2279     -0.00000
      9       5.3958     -0.00000
     10       7.3840     -0.00000
     11       7.8647     -0.00000
     12      10.4152      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0126      1.00000
      2      -6.7008      1.00000
      3      -4.6454      1.00000
      4      -1.8246      1.00000
      5       1.2044      1.00000
      6       2.2140      1.00220
      7       3.4270     -0.00000
      8       5.2279     -0.00000
      9       5.3958     -0.00000
     10       7.3840     -0.00000
     11       7.8647     -0.00000
     12      10.4154      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0126      1.00000
      2      -6.7008      1.00000
      3      -4.6454      1.00000
      4      -1.8246      1.00000
      5       1.2044      1.00000
      6       2.2140      1.00220
      7       3.4270     -0.00000
      8       5.2279     -0.00000
      9       5.3958     -0.00000
     10       7.3840     -0.00000
     11       7.8647     -0.00000
     12      10.4144      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1270      1.00000
      2      -4.8112      1.00000
      3      -2.7716      1.00000
      4      -1.1665      1.00000
      5      -0.2297      1.00000
      6       0.7134      1.00000
      7       2.4047      1.03185
      8       3.3808     -0.00000
      9       5.0723     -0.00000
     10       6.8700     -0.00000
     11       7.8835     -0.00000
     12       9.9158      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1270      1.00000
      2      -4.8112      1.00000
      3      -2.7716      1.00000
      4      -1.1665      1.00000
      5      -0.2297      1.00000
      6       0.7134      1.00000
      7       2.4047      1.03185
      8       3.3808     -0.00000
      9       5.0723     -0.00000
     10       6.8700     -0.00000
     11       7.8835     -0.00000
     12       9.9148      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1270      1.00000
      2      -4.8112      1.00000
      3      -2.7716      1.00000
      4      -1.1665      1.00000
      5      -0.2297      1.00000
      6       0.7134      1.00000
      7       2.4047      1.03185
      8       3.3808     -0.00000
      9       5.0723     -0.00000
     10       6.8700     -0.00000
     11       7.8835     -0.00000
     12       9.9157      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8458      1.00000
      2      -3.7922      1.00000
      3      -2.5696      1.00000
      4      -2.4975      1.00000
      5      -0.7994      1.00000
      6       0.0695      1.00000
      7       2.3778      1.02616
      8       2.7406      0.27163
      9       5.2644     -0.00000
     10       5.7020     -0.00000
     11       8.4790      0.00000
     12       9.5109      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8458      1.00000
      2      -3.7922      1.00000
      3      -2.5696      1.00000
      4      -2.4975      1.00000
      5      -0.7994      1.00000
      6       0.0695      1.00000
      7       2.3778      1.02616
      8       2.7406      0.27163
      9       5.2644     -0.00000
     10       5.7020     -0.00000
     11       8.4790      0.00000
     12       9.5460      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8458      1.00000
      2      -3.7922      1.00000
      3      -2.5696      1.00000
      4      -2.4975      1.00000
      5      -0.7994      1.00000
      6       0.0695      1.00000
      7       2.3778      1.02616
      8       2.7406      0.27163
      9       5.2644     -0.00000
     10       5.7020     -0.00000
     11       8.4790      0.00000
     12       9.4359      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7255      1.00000
      2      -9.4241      1.00000
      3      -7.3831      1.00000
      4      -4.5728      1.00000
      5      -1.2872      1.00000
      6       2.6603      0.60386
      7       5.0493     -0.00000
      8       7.0321     -0.00000
      9       7.2154     -0.00000
     10      10.7582      0.00000
     11      10.8446      0.00000
     12      11.3783      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7255      1.00000
      2      -9.4241      1.00000
      3      -7.3831      1.00000
      4      -4.5728      1.00000
      5      -1.2872      1.00000
      6       2.6603      0.60386
      7       5.0493     -0.00000
      8       7.0321     -0.00000
      9       7.2154     -0.00000
     10      10.7582      0.00000
     11      10.8444      0.00000
     12      11.3777      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7255      1.00000
      2      -9.4241      1.00000
      3      -7.3831      1.00000
      4      -4.5728      1.00000
      5      -1.2872      1.00000
      6       2.6603      0.60386
      7       5.0493     -0.00000
      8       7.0321     -0.00000
      9       7.2154     -0.00000
     10      10.7582      0.00000
     11      10.8446      0.00000
     12      11.3769      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7176      1.00000
      5      -0.4539      1.00000
      6       3.4196     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1597      0.00000
     11       8.5148      0.00000
     12       9.5891      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7176      1.00000
      5      -0.4539      1.00000
      6       3.4196     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1597      0.00000
     11       8.5148      0.00000
     12       9.5891      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7176      1.00000
      5      -0.4539      1.00000
      6       3.4196     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1597      0.00000
     11       8.5148      0.00000
     12       9.5891      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7176      1.00000
      5      -0.4539      1.00000
      6       3.4196     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1597      0.00000
     11       8.5148      0.00000
     12       9.5891      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7176      1.00000
      5      -0.4539      1.00000
      6       3.4196     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1597      0.00000
     11       8.5148      0.00000
     12       9.5891      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.5873      1.00000
      3      -6.5408      1.00000
      4      -3.7176      1.00000
      5      -0.4539      1.00000
      6       3.4196     -0.00000
      7       5.7039     -0.00000
      8       7.1846     -0.00000
      9       7.7340     -0.00000
     10       8.1597      0.00000
     11       8.5148      0.00000
     12       9.5891      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6681     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0302      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6681     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0302      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6681     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0302      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6681     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0302      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6681     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0302      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6397      1.00000
      2      -7.3302      1.00000
      3      -5.2767      1.00000
      4      -2.4460      1.00000
      5       0.7571      1.00000
      6       3.6681     -0.00000
      7       4.7045     -0.00000
      8       5.3095     -0.00000
      9       6.7364     -0.00000
     10       7.1018     -0.00000
     11       8.2362      0.00000
     12       9.0302      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49098
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5978     -0.00000
     11       7.6372     -0.00000
     12       8.8858      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49099
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5978     -0.00000
     11       7.6372     -0.00000
     12       8.8859      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49098
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5978     -0.00000
     11       7.6372     -0.00000
     12       8.8860      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49098
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5978     -0.00000
     11       7.6372     -0.00000
     12       8.8879      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49098
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5978     -0.00000
     11       7.6372     -0.00000
     12       8.8874      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9660      1.00000
      2      -5.6506      1.00000
      3      -3.5966      1.00000
      4      -0.8450      1.00000
      5       0.5525      1.00000
      6       1.9104      1.00000
      7       2.6866      0.49099
      8       3.9821     -0.00000
      9       6.0114     -0.00000
     10       6.5978     -0.00000
     11       7.6372     -0.00000
     12       8.8860      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5563      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5563      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5563      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5563      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5563      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8677      1.00000
      2      -3.5563      1.00000
      3      -2.3613      1.00000
      4      -1.6483      1.00000
      5      -0.9467      1.00000
      6       1.0038      1.00000
      7       1.7078      1.00000
      8       3.9047     -0.00000
      9       4.5016     -0.00000
     10       6.7082     -0.00000
     11       7.1823     -0.00000
     12       8.0285     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8487      1.00000
      2      -7.5398      1.00000
      3      -5.4872      1.00000
      4      -2.6556      1.00000
      5       0.5683      1.00000
      6       4.2238     -0.00000
      7       5.7406     -0.00000
      8       6.2087     -0.00000
      9       6.8589     -0.00000
     10       7.1556     -0.00000
     11       7.2773     -0.00000
     12       8.7375      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8487      1.00000
      2      -7.5398      1.00000
      3      -5.4872      1.00000
      4      -2.6556      1.00000
      5       0.5683      1.00000
      6       4.2238     -0.00000
      7       5.7406     -0.00000
      8       6.2087     -0.00000
      9       6.8589     -0.00000
     10       7.1556     -0.00000
     11       7.2773     -0.00000
     12       8.7375      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8487      1.00000
      2      -7.5398      1.00000
      3      -5.4872      1.00000
      4      -2.6556      1.00000
      5       0.5683      1.00000
      6       4.2238     -0.00000
      7       5.7406     -0.00000
      8       6.2087     -0.00000
      9       6.8589     -0.00000
     10       7.1556     -0.00000
     11       7.2773     -0.00000
     12       8.7375      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7879      1.00000
      6       2.8029      0.08276
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7879      1.00000
      6       2.8029      0.08277
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7879      1.00000
      6       2.8029      0.08277
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7879      1.00000
      6       2.8029      0.08277
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7879      1.00000
      6       2.8029      0.08277
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3852      1.00000
      2      -6.0705      1.00000
      3      -4.0141      1.00000
      4      -1.2017      1.00000
      5       1.7879      1.00000
      6       2.8029      0.08277
      7       3.9985     -0.00000
      8       4.8338     -0.00000
      9       5.7014     -0.00000
     10       5.9296     -0.00000
     11       6.6067     -0.00000
     12       7.8079     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03392
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4013     -0.00000
     11       6.1785     -0.00000
     12       7.6620     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03392
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4013     -0.00000
     11       6.1785     -0.00000
     12       7.6621     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03392
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4014     -0.00000
     11       6.1785     -0.00000
     12       7.6633     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03392
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4014     -0.00000
     11       6.1785     -0.00000
     12       7.6631     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03392
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4013     -0.00000
     11       6.1785     -0.00000
     12       7.6637     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4981      1.00000
      2      -4.1808      1.00000
      3      -2.1479      1.00000
      4      -0.5511      1.00000
      5       0.3703      1.00000
      6       1.3136      1.00000
      7       2.9508     -0.03392
      8       3.7735     -0.00000
      9       4.4875     -0.00000
     10       5.4013     -0.00000
     11       6.1785     -0.00000
     12       7.6626     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2210      1.00000
      2      -3.1614      1.00000
      3      -1.9376      1.00000
      4      -1.8829      1.00000
      5      -0.1989      1.00000
      6       0.6901      1.00000
      7       2.8672     -0.01369
      8       3.1274     -0.00375
      9       4.3192     -0.00000
     10       5.6018     -0.00000
     11       5.9902     -0.00000
     12       6.4287     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2210      1.00000
      2      -3.1614      1.00000
      3      -1.9376      1.00000
      4      -1.8829      1.00000
      5      -0.1989      1.00000
      6       0.6901      1.00000
      7       2.8672     -0.01369
      8       3.1274     -0.00375
      9       4.3192     -0.00000
     10       5.6018     -0.00000
     11       5.9902     -0.00000
     12       6.4287     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2210      1.00000
      2      -3.1614      1.00000
      3      -1.9376      1.00000
      4      -1.8829      1.00000
      5      -0.1989      1.00000
      6       0.6901      1.00000
      7       2.8672     -0.01369
      8       3.1274     -0.00375
      9       4.3192     -0.00000
     10       5.6018     -0.00000
     11       5.9902     -0.00000
     12       6.4287     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7085      1.00000
      2      -4.3900      1.00000
      3      -2.3460      1.00000
      4       0.3116      1.00000
      5       1.5978      1.00000
      6       1.9046      1.00000
      7       2.9835     -0.02791
      8       3.2584     -0.00019
      9       4.0177     -0.00000
     10       4.8179     -0.00000
     11       5.6553     -0.00000
     12       7.2720     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7085      1.00000
      2      -4.3900      1.00000
      3      -2.3460      1.00000
      4       0.3116      1.00000
      5       1.5978      1.00000
      6       1.9046      1.00000
      7       2.9835     -0.02791
      8       3.2584     -0.00019
      9       4.0177     -0.00000
     10       4.8179     -0.00000
     11       5.6553     -0.00000
     12       7.2720     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7085      1.00000
      2      -4.3900      1.00000
      3      -2.3460      1.00000
      4       0.3116      1.00000
      5       1.5978      1.00000
      6       1.9046      1.00000
      7       2.9835     -0.02791
      8       3.2584     -0.00019
      9       4.0177     -0.00000
     10       4.8179     -0.00000
     11       5.6553     -0.00000
     12       7.2720     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3044      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5190     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7605     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3044      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5190     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7605     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3044      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5190     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7605     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3044      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5190     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7605     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3044      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5190     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7605     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6105      1.00000
      2      -2.3044      1.00000
      3      -1.1175      1.00000
      4      -0.4414      1.00000
      5       0.2724      1.00000
      6       1.2731      1.00000
      7       2.1448      1.00046
      8       2.2589      1.00515
      9       3.5190     -0.00000
     10       4.8245     -0.00000
     11       5.4672     -0.00000
     12       5.7605     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3905      1.00000
      2      -1.2843      1.00000
      3      -1.2838      1.00000
      4      -0.1063      1.00000
      5      -0.0938      1.00000
      6      -0.0837      1.00000
      7       1.6864      1.00000
      8       1.6880      1.00000
      9       3.1704     -0.00156
     10       4.9012     -0.00000
     11       5.2566     -0.00000
     12       5.2652     -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  15.775  -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  23.558   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
 -0.007  -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
115.980 -61.945  -0.000  -0.095  -0.000   0.000  -0.021   0.000
-61.945  33.086   0.000   0.041   0.000  -0.000   0.013  -0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.095   0.041   0.000   1.684   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
 -0.021   0.013  -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    265.9732: real time    267.9553
    FORNL :  cpu time      0.3701: real time      0.3751
    FORCOR:  cpu time      1.8801: real time      1.8915
    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
 -----------------------------------------------------------------------------------------------
   0.274E-06 -.132E-05 0.156E+03   0.411E-13 0.247E-13 -.155E+03   -.451E-06 0.154E-05 -.124E+01
   -.208E-05 0.364E-06 0.521E+02   -.133E-12 -.765E-13 -.520E+02   0.200E-05 -.327E-06 0.876E-01
   0.306E-05 -.589E-06 -.524E+02   0.130E-12 0.856E-13 0.523E+02   -.315E-05 0.671E-06 -.193E-01
   0.418E-05 -.287E-05 -.156E+03   -.374E-13 -.289E-13 0.155E+03   -.435E-05 0.331E-05 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.685E-05 -.402E-05 0.620E-02   0.721E-15 0.484E-14 0.000E+00   -.596E-05 0.520E-05 -.165E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.049604
      1.42873      0.82488      2.33311        -0.000001     -0.000001      0.169736
      2.85746      1.64976      4.65639         0.000001      0.000000     -0.134734
      0.00000      0.00000      7.00193        -0.000000      0.000000      0.014601
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.004898


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94113366 eV

  energy  without entropy=      -10.93872385  energy(sigma->0) =      -10.94033039
 
 d Force = 0.1752153E-02[ 0.136E-02, 0.214E-02]  d Energy = 0.1792701E-02-0.405E-04
 d Force =-0.1077632E+00[-0.110E+00,-0.106E+00]  d Ewald  =-0.1077627E+00-0.432E-06


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


    POTLOK:  cpu time      1.8784: real time      1.8903


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.886E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5621
 eigenvalue spectrum of G is  2.5621


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


    WAVPRE:  cpu time      0.0054: real time      0.1413
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0552: real time      0.0555
    POTLOK:  cpu time      1.8675: real time      1.8799
    EDDIAG:  cpu time    322.3083: real time    324.9961
    CHARGE:  cpu time      0.2004: real time      0.2022
 writing wavefunctions
     LOOP+:  cpu time   4478.7925: real time   4517.4484


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


    POTLOK:  cpu time      0.6432: real time      0.6504
    SETDIJ:  cpu time      1.2208: real time      1.2262
    TRIAL :  cpu time    321.8092: real time    324.4567
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    323.8850: real time    326.5476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4469789E-02  (-0.2951279E-02)
 number of electron      12.0000000 magnetization      -0.0000284
 augmentation part       -0.0013009 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -510.01287190
  -exchange      EXHF   =        26.49763457
  -V(xc)+E(xc)   XCENC  =       -66.88777028
  PAW double counting   =     81123.76778338   -81043.00218843
  entropy T*S    EENTRO =        -0.00289129
  eigenvalues    EBANDS =       -34.51288612
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93665651 eV

  energy without entropy =      -10.93376521  energy(sigma->0) =      -10.93569274
  exchange ACFDT corr.  =        -0.00407625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2248: real time      1.2302
    TRIAL :  cpu time    321.8008: real time    324.4531
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2015: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    323.8733: real time    326.5389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2451757E-02  (-0.2417519E-02)
 number of electron      12.0000000 magnetization      -0.0000281
 augmentation part       -0.0012866 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.90385793
  -exchange      EXHF   =        26.49595836
  -V(xc)+E(xc)   XCENC  =       -66.88850199
  PAW double counting   =     81120.43948552   -81039.67383059
  entropy T*S    EENTRO =        -0.00289843
  eigenvalues    EBANDS =       -34.62199499
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93910826 eV

  energy without entropy =      -10.93620984  energy(sigma->0) =      -10.93814212
  exchange ACFDT corr.  =        -0.00408083  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2264: real time      1.2321
    TRIAL :  cpu time    321.8498: real time    324.5211
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    323.9232: real time    326.6073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1781663E-02  (-0.1079755E-02)
 number of electron      12.0000000 magnetization      -0.0000277
 augmentation part       -0.0012804 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.76628624
  -exchange      EXHF   =        26.49430286
  -V(xc)+E(xc)   XCENC  =       -66.88925336
  PAW double counting   =     81116.06717867   -81035.30145208
  entropy T*S    EENTRO =        -0.00290249
  eigenvalues    EBANDS =       -34.75900600
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94088993 eV

  energy without entropy =      -10.93798744  energy(sigma->0) =      -10.93992243
  exchange ACFDT corr.  =        -0.00408243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6484
    SETDIJ:  cpu time      1.2252: real time      1.2307
    TRIAL :  cpu time    321.5133: real time    324.1544
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    323.5858: real time    326.2399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7605566E-03  (-0.5075038E-03)
 number of electron      12.0000000 magnetization      -0.0000273
 augmentation part       -0.0012777 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.66981693
  -exchange      EXHF   =        26.49374139
  -V(xc)+E(xc)   XCENC  =       -66.88959503
  PAW double counting   =     81113.24614235   -81032.48039491
  entropy T*S    EENTRO =        -0.00290857
  eigenvalues    EBANDS =       -34.85534951
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94165048 eV

  energy without entropy =      -10.93874192  energy(sigma->0) =      -10.94068096
  exchange ACFDT corr.  =        -0.00408098  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2157: real time      1.2212
    TRIAL :  cpu time    322.1386: real time    324.8119
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    324.2013: real time    326.8878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3828790E-03  (-0.3138188E-03)
 number of electron      12.0000000 magnetization      -0.0000268
 augmentation part       -0.0012749 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.64552382
  -exchange      EXHF   =        26.49419210
  -V(xc)+E(xc)   XCENC  =       -66.88952132
  PAW double counting   =     81114.75001929   -81033.98436744
  entropy T*S    EENTRO =        -0.00291890
  eigenvalues    EBANDS =       -34.88044826
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94203336 eV

  energy without entropy =      -10.93911446  energy(sigma->0) =      -10.94106039
  exchange ACFDT corr.  =        -0.00408143  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6493
    SETDIJ:  cpu time      1.2192: real time      1.2252
    TRIAL :  cpu time    321.8527: real time    324.5140
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1999: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time    323.9192: real time    326.5939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2438345E-03  (-0.1821933E-03)
 number of electron      12.0000000 magnetization      -0.0000264
 augmentation part       -0.0012711 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.67937981
  -exchange      EXHF   =        26.49509153
  -V(xc)+E(xc)   XCENC  =       -66.88924121
  PAW double counting   =     81120.63953691   -81039.87394083
  entropy T*S    EENTRO =        -0.00293096
  eigenvalues    EBANDS =       -34.84794953
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94227720 eV

  energy without entropy =      -10.93934624  energy(sigma->0) =      -10.94130021
  exchange ACFDT corr.  =        -0.00408617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6483
    SETDIJ:  cpu time      1.2267: real time      1.2323
    TRIAL :  cpu time    321.9021: real time    324.5805
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2014: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    323.9764: real time    326.6682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398800E-03  (-0.9940340E-04)
 number of electron      12.0000000 magnetization      -0.0000260
 augmentation part       -0.0012659 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.73249208
  -exchange      EXHF   =        26.49592998
  -V(xc)+E(xc)   XCENC  =       -66.88895376
  PAW double counting   =     81129.46241170   -81048.69684139
  entropy T*S    EENTRO =        -0.00294118
  eigenvalues    EBANDS =       -34.79606524
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94241708 eV

  energy without entropy =      -10.93947589  energy(sigma->0) =      -10.94143668
  exchange ACFDT corr.  =        -0.00409336  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2278: real time      1.2337
    TRIAL :  cpu time    321.9165: real time    324.5666
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    323.9934: real time    326.6568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7740568E-04  (-0.5905945E-04)
 number of electron      12.0000000 magnetization      -0.0000256
 augmentation part       -0.0012587 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.77173573
  -exchange      EXHF   =        26.49644027
  -V(xc)+E(xc)   XCENC  =       -66.88877256
  PAW double counting   =     81139.99098115   -81059.22544654
  entropy T*S    EENTRO =        -0.00294819
  eigenvalues    EBANDS =       -34.75754455
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94249448 eV

  energy without entropy =      -10.93954629  energy(sigma->0) =      -10.94151175
  exchange ACFDT corr.  =        -0.00410007  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2297: real time      1.2354
    TRIAL :  cpu time    322.1627: real time    324.8280
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.2406: real time    326.9194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4810169E-04  (-0.3904542E-04)
 number of electron      12.0000000 magnetization      -0.0000252
 augmentation part       -0.0012500 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.78382551
  -exchange      EXHF   =        26.49656110
  -V(xc)+E(xc)   XCENC  =       -66.88872589
  PAW double counting   =     81151.58643324   -81070.82088219
  entropy T*S    EENTRO =        -0.00295291
  eigenvalues    EBANDS =       -34.74567981
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94254258 eV

  energy without entropy =      -10.93958967  energy(sigma->0) =      -10.94155828
  exchange ACFDT corr.  =        -0.00410492  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2261: real time      1.2320
    TRIAL :  cpu time    322.2826: real time    324.9669
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2014: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.3570: real time    327.0546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3204598E-04  (-0.2405219E-04)
 number of electron      12.0000000 magnetization      -0.0000248
 augmentation part       -0.0012413 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.77556248
  -exchange      EXHF   =        26.49641750
  -V(xc)+E(xc)   XCENC  =       -66.88877097
  PAW double counting   =     81163.83293965   -81083.06738314
  entropy T*S    EENTRO =        -0.00295698
  eigenvalues    EBANDS =       -34.75378693
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94257463 eV

  energy without entropy =      -10.93961765  energy(sigma->0) =      -10.94158897
  exchange ACFDT corr.  =        -0.00410831  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2256: real time      1.2315
    TRIAL :  cpu time    321.9296: real time    324.5786
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.0037: real time    326.6659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1942657E-04  (-0.1342716E-04)
 number of electron      12.0000000 magnetization      -0.0000244
 augmentation part       -0.0012338 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.76214600
  -exchange      EXHF   =        26.49621425
  -V(xc)+E(xc)   XCENC  =       -66.88883795
  PAW double counting   =     81175.71876324   -81094.95317597
  entropy T*S    EENTRO =        -0.00296134
  eigenvalues    EBANDS =       -34.76697931
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94259406 eV

  energy without entropy =      -10.93963272  energy(sigma->0) =      -10.94160694
  exchange ACFDT corr.  =        -0.00411127  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2314: real time      1.2370
    TRIAL :  cpu time    322.0298: real time    324.6966
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.1089: real time    326.7888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076162E-04  (-0.7166738E-05)
 number of electron      12.0000000 magnetization      -0.0000240
 augmentation part       -0.0012283 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.75453380
  -exchange      EXHF   =        26.49610250
  -V(xc)+E(xc)   XCENC  =       -66.88887738
  PAW double counting   =     81186.67349815   -81105.90791397
  entropy T*S    EENTRO =        -0.00296587
  eigenvalues    EBANDS =       -34.77444364
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94260482 eV

  energy without entropy =      -10.93963894  energy(sigma->0) =      -10.94161619
  exchange ACFDT corr.  =        -0.00411445  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2276: real time      1.2332
    TRIAL :  cpu time    321.9339: real time    324.5703
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    321.2212: real time    323.8953
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    645.2305: real time    650.5542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5779904E-05  (-0.3845253E-05)
 number of electron      12.0000000 magnetization      -0.0000236
 augmentation part       -0.0012245 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.30709150
  -Hartree energ DENC   =      -509.75418828
  -exchange      EXHF   =        26.49617140
  -V(xc)+E(xc)   XCENC  =       -66.88888015
  PAW double counting   =     81195.74557176   -81114.97999660
  entropy T*S    EENTRO =        -0.00297003
  eigenvalues    EBANDS =       -34.77478345
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94261060 eV

  energy without entropy =      -10.93964057  energy(sigma->0) =      -10.94162059
  exchange ACFDT corr.  =        -0.00411774  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0249


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4510       2 -70.3750       3 -70.3810       4 -70.4593
 
 
 
 E-fermi :   2.6891     XC(G=0):  -4.7781     alpha+bet : -8.1680

 Fermi energy:         2.6890764027

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3577      1.00000
      2     -10.0203      1.00000
      3      -8.0280      1.00000
      4      -5.2116      1.00000
      5      -1.9152      1.00000
      6       2.0592      1.00004
      7       4.5154     -0.00000
      8       6.5204     -0.00000
      9       6.7157     -0.00000
     10      10.8452      0.00000
     11      10.8614      0.00000
     12      15.5450      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1495      1.00000
      2      -9.8113      1.00000
      3      -7.8176      1.00000
      4      -4.9967      1.00000
      5      -1.7046      1.00000
      6       2.2670      1.00542
      7       4.6932     -0.00000
      8       6.6937     -0.00000
      9       6.8849     -0.00000
     10      10.9604      0.00000
     11      11.0133      0.00000
     12      12.6261      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1495      1.00000
      2      -9.8113      1.00000
      3      -7.8176      1.00000
      4      -4.9967      1.00000
      5      -1.7046      1.00000
      6       2.2670      1.00542
      7       4.6932     -0.00000
      8       6.6937     -0.00000
      9       6.8849     -0.00000
     10      10.9604      0.00000
     11      11.0133      0.00000
     12      12.6261      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1495      1.00000
      2      -9.8113      1.00000
      3      -7.8176      1.00000
      4      -4.9967      1.00000
      5      -1.7046      1.00000
      6       2.2670      1.00542
      7       4.6932     -0.00000
      8       6.6937     -0.00000
      9       6.8849     -0.00000
     10      10.9604      0.00000
     11      11.0133      0.00000
     12      12.6261      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5246      1.00000
      2      -9.1840      1.00000
      3      -7.1863      1.00000
      4      -4.3536      1.00000
      5      -1.0758      1.00000
      6       2.8659     -0.00780
      7       5.2149     -0.00000
      8       7.1841     -0.00000
      9       7.3578     -0.00000
     10       9.1227      0.00000
     11      10.0609      0.00000
     12      11.5719      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5246      1.00000
      2      -9.1840      1.00000
      3      -7.1863      1.00000
      4      -4.3536      1.00000
      5      -1.0758      1.00000
      6       2.8659     -0.00780
      7       5.2149     -0.00000
      8       7.1841     -0.00000
      9       7.3578     -0.00000
     10       9.1227      0.00000
     11      10.0609      0.00000
     12      11.5709      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5246      1.00000
      2      -9.1840      1.00000
      3      -7.1863      1.00000
      4      -4.3536      1.00000
      5      -1.0758      1.00000
      6       2.8659     -0.00780
      7       5.2149     -0.00000
      8       7.1841     -0.00000
      9       7.3578     -0.00000
     10       9.1227      0.00000
     11      10.0609      0.00000
     12      11.5709      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4824      1.00000
      2      -8.1374      1.00000
      3      -6.1334      1.00000
      4      -3.2872      1.00000
      5      -0.0417      1.00000
      6       3.7366     -0.00000
      7       5.3993     -0.00000
      8       6.2545     -0.00000
      9       6.7326     -0.00000
     10       8.0969     -0.00000
     11       8.2442      0.00000
     12       8.6175      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4824      1.00000
      2      -8.1374      1.00000
      3      -6.1334      1.00000
      4      -3.2872      1.00000
      5      -0.0417      1.00000
      6       3.7366     -0.00000
      7       5.3993     -0.00000
      8       6.2545     -0.00000
      9       6.7326     -0.00000
     10       8.0969     -0.00000
     11       8.2442      0.00000
     12       8.6175      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4824      1.00000
      2      -8.1374      1.00000
      3      -6.1334      1.00000
      4      -3.2872      1.00000
      5      -0.0417      1.00000
      6       3.7366     -0.00000
      7       5.3993     -0.00000
      8       6.2545     -0.00000
      9       6.7326     -0.00000
     10       8.0969     -0.00000
     11       8.2442      0.00000
     12       8.6175      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0207      1.00000
      2      -6.6692      1.00000
      3      -4.6596      1.00000
      4      -1.8200      1.00000
      5       1.2049      1.00000
      6       2.2050      1.00165
      7       3.4585     -0.00000
      8       5.2245     -0.00000
      9       5.3939     -0.00000
     10       7.3797     -0.00000
     11       7.8682     -0.00000
     12      10.4064      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0207      1.00000
      2      -6.6692      1.00000
      3      -4.6596      1.00000
      4      -1.8200      1.00000
      5       1.2049      1.00000
      6       2.2050      1.00165
      7       3.4585     -0.00000
      8       5.2245     -0.00000
      9       5.3939     -0.00000
     10       7.3797     -0.00000
     11       7.8682     -0.00000
     12      10.4065      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0207      1.00000
      2      -6.6692      1.00000
      3      -4.6596      1.00000
      4      -1.8200      1.00000
      5       1.2049      1.00000
      6       2.2050      1.00165
      7       3.4585     -0.00000
      8       5.2245     -0.00000
      9       5.3939     -0.00000
     10       7.3797     -0.00000
     11       7.8682     -0.00000
     12      10.4068      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1356      1.00000
      2      -4.7792      1.00000
      3      -2.7855      1.00000
      4      -1.1765      1.00000
      5      -0.2112      1.00000
      6       0.7289      1.00000
      7       2.3931      1.02857
      8       3.3810     -0.00001
      9       5.0772     -0.00000
     10       6.8783     -0.00000
     11       7.8831     -0.00000
     12       9.9071      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1356      1.00000
      2      -4.7792      1.00000
      3      -2.7855      1.00000
      4      -1.1765      1.00000
      5      -0.2112      1.00000
      6       0.7289      1.00000
      7       2.3931      1.02857
      8       3.3810     -0.00001
      9       5.0772     -0.00000
     10       6.8783     -0.00000
     11       7.8831     -0.00000
     12       9.9069      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1356      1.00000
      2      -4.7792      1.00000
      3      -2.7855      1.00000
      4      -1.1765      1.00000
      5      -0.2112      1.00000
      6       0.7289      1.00000
      7       2.3931      1.02857
      8       3.3810     -0.00001
      9       5.0772     -0.00000
     10       6.8783     -0.00000
     11       7.8831     -0.00000
     12       9.9063      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8509      1.00000
      2      -3.8061      1.00000
      3      -2.5356      1.00000
      4      -2.4680      1.00000
      5      -0.8115      1.00000
      6       0.0531      1.00000
      7       2.3832      1.02628
      8       2.7441      0.27650
      9       5.2663     -0.00000
     10       5.7038     -0.00000
     11       8.4842      0.00000
     12       9.6269      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8509      1.00000
      2      -3.8061      1.00000
      3      -2.5356      1.00000
      4      -2.4680      1.00000
      5      -0.8115      1.00000
      6       0.0531      1.00000
      7       2.3832      1.02628
      8       2.7441      0.27649
      9       5.2663     -0.00000
     10       5.7038     -0.00000
     11       8.4842      0.00000
     12       9.6823      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8509      1.00000
      2      -3.8061      1.00000
      3      -2.5356      1.00000
      4      -2.4680      1.00000
      5      -0.8115      1.00000
      6       0.0531      1.00000
      7       2.3832      1.02628
      8       2.7441      0.27649
      9       5.2663     -0.00000
     10       5.7038     -0.00000
     11       8.4842      0.00000
     12       9.4034      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7329      1.00000
      2      -9.3931      1.00000
      3      -7.3967      1.00000
      4      -4.5677      1.00000
      5      -1.2849      1.00000
      6       2.6706      0.58148
      7       5.0440     -0.00000
      8       7.0331     -0.00000
      9       7.2116     -0.00000
     10      10.7443      0.00000
     11      10.8356      0.00000
     12      11.3924      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7329      1.00000
      2      -9.3931      1.00000
      3      -7.3967      1.00000
      4      -4.5677      1.00000
      5      -1.2849      1.00000
      6       2.6706      0.58148
      7       5.0440     -0.00000
      8       7.0331     -0.00000
      9       7.2116     -0.00000
     10      10.7443      0.00000
     11      10.8351      0.00000
     12      11.3896      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7329      1.00000
      2      -9.3931      1.00000
      3      -7.3967      1.00000
      4      -4.5677      1.00000
      5      -1.2849      1.00000
      6       2.6706      0.58148
      7       5.0440     -0.00000
      8       7.0331     -0.00000
      9       7.2116     -0.00000
     10      10.7443      0.00000
     11      10.8352      0.00000
     12      11.3901      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
      4      -3.7127      1.00000
      5      -0.4518      1.00000
      6       3.4284     -0.00000
      7       5.6995     -0.00000
      8       7.1773     -0.00000
      9       7.7345     -0.00000
     10       8.1555      0.00000
     11       8.5419      0.00000
     12       9.5992      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
      4      -3.7127      1.00000
      5      -0.4518      1.00000
      6       3.4284     -0.00000
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      9       7.7345     -0.00000
     10       8.1554      0.00000
     11       8.5414      0.00000
     12       9.6217      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
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     10       8.1554      0.00000
     11       8.5414      0.00000
     12       9.5907      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
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     10       8.1555      0.00000
     11       8.5421      0.00000
     12       9.6017      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
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     10       8.1554      0.00000
     11       8.5414      0.00000
     12       9.6005      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
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     10       8.1558      0.00000
     11       8.5471      0.00000
     12       9.7707      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
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      8       5.3348     -0.00000
      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0197      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
      4      -2.4413      1.00000
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      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0198      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
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      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0197      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
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     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0197      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
      4      -2.4413      1.00000
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     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0197      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
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      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0197      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.6188      1.00000
      3      -3.6108      1.00000
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      8       3.9671     -0.00000
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     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.9381      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
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     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.9385      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
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     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.9385      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
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     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.9386      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
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      3      -3.6108      1.00000
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     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.9385      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
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      3      -3.6108      1.00000
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     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.9386      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
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     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
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      3      -2.3714      1.00000
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     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -3.5240      1.00000
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     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
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     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
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     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
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     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8565      1.00000
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      3      -5.5013      1.00000
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     10       7.1824     -0.00000
     11       7.3100     -0.00000
     12       8.7255      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8565      1.00000
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      3      -5.5013      1.00000
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     10       7.1824     -0.00000
     11       7.3100     -0.00000
     12       8.7255      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8565      1.00000
      2      -7.5085      1.00000
      3      -5.5013      1.00000
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     10       7.1824     -0.00000
     11       7.3100     -0.00000
     12       8.7255      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
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      3      -4.0284      1.00000
      4      -1.1972      1.00000
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      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
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     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
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      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
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      7       4.0294     -0.00000
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      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
      6       2.7935      0.11705
      7       4.0294     -0.00000
      8       4.8255     -0.00000
      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
      6       2.7935      0.11705
      7       4.0294     -0.00000
      8       4.8255     -0.00000
      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4827     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6467     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4827     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6457     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4827     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6447     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4827     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6447     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4827     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6457     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4827     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6445     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1755      1.00000
      3      -1.9038      1.00000
      4      -1.8529      1.00000
      5      -0.2111      1.00000
      6       0.6740      1.00000
      7       2.8747     -0.01582
      8       3.1253     -0.00427
      9       4.3180     -0.00000
     10       5.6203     -0.00000
     11       5.9903     -0.00000
     12       6.4398     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1755      1.00000
      3      -1.9038      1.00000
      4      -1.8529      1.00000
      5      -0.2111      1.00000
      6       0.6740      1.00000
      7       2.8747     -0.01582
      8       3.1253     -0.00427
      9       4.3180     -0.00000
     10       5.6203     -0.00000
     11       5.9903     -0.00000
     12       6.4398     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1755      1.00000
      3      -1.9038      1.00000
      4      -1.8529      1.00000
      5      -0.2111      1.00000
      6       0.6740      1.00000
      7       2.8747     -0.01582
      8       3.1253     -0.00427
      9       4.3180     -0.00000
     10       5.6203     -0.00000
     11       5.9903     -0.00000
     12       6.4398     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7172      1.00000
      2      -4.3579      1.00000
      3      -2.3602      1.00000
      4       0.3155      1.00000
      5       1.5931      1.00000
      6       1.8935      1.00000
      7       3.0054     -0.02381
      8       3.2881     -0.00010
      9       4.0239     -0.00000
     10       4.8066     -0.00000
     11       5.6389     -0.00000
     12       7.2819     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7172      1.00000
      2      -4.3579      1.00000
      3      -2.3602      1.00000
      4       0.3155      1.00000
      5       1.5931      1.00000
      6       1.8935      1.00000
      7       3.0054     -0.02381
      8       3.2881     -0.00010
      9       4.0239     -0.00000
     10       4.8066     -0.00000
     11       5.6389     -0.00000
     12       7.2819     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7172      1.00000
      2      -4.3579      1.00000
      3      -2.3602      1.00000
      4       0.3155      1.00000
      5       1.5931      1.00000
      6       1.8935      1.00000
      7       3.0054     -0.02381
      8       3.2881     -0.00010
      9       4.0239     -0.00000
     10       4.8066     -0.00000
     11       5.6389     -0.00000
     12       7.2819     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4467      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5281     -0.00000
     10       4.8142     -0.00000
     11       5.4687     -0.00000
     12       5.7609     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4467      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5281     -0.00000
     10       4.8142     -0.00000
     11       5.4687     -0.00000
     12       5.7609     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4467      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5281     -0.00000
     10       4.8142     -0.00000
     11       5.4687     -0.00000
     12       5.7609     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4467      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5281     -0.00000
     10       4.8142     -0.00000
     11       5.4687     -0.00000
     12       5.7609     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4467      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5281     -0.00000
     10       4.8142     -0.00000
     11       5.4687     -0.00000
     12       5.7609     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4467      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5281     -0.00000
     10       4.8142     -0.00000
     11       5.4687     -0.00000
     12       5.7609     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3913      1.00000
      2      -1.2991      1.00000
      3      -1.2988      1.00000
      4      -0.0890      1.00000
      5      -0.0560      1.00000
      6      -0.0436      1.00000
      7       1.6734      1.00000
      8       1.6758      1.00000
      9       3.1535     -0.00246
     10       4.9029     -0.00000
     11       5.2560     -0.00000
     12       5.2774     -0.00000
 Fermi energy:         2.6890764027

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3577      1.00000
      2     -10.0203      1.00000
      3      -8.0280      1.00000
      4      -5.2116      1.00000
      5      -1.9152      1.00000
      6       2.0592      1.00004
      7       4.5154     -0.00000
      8       6.5204     -0.00000
      9       6.7157     -0.00000
     10      10.8452      0.00000
     11      10.8614      0.00000
     12      15.5411      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1495      1.00000
      2      -9.8113      1.00000
      3      -7.8176      1.00000
      4      -4.9967      1.00000
      5      -1.7047      1.00000
      6       2.2670      1.00541
      7       4.6932     -0.00000
      8       6.6937     -0.00000
      9       6.8849     -0.00000
     10      10.9604      0.00000
     11      11.0133      0.00000
     12      12.6261      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1495      1.00000
      2      -9.8113      1.00000
      3      -7.8176      1.00000
      4      -4.9967      1.00000
      5      -1.7047      1.00000
      6       2.2670      1.00541
      7       4.6932     -0.00000
      8       6.6937     -0.00000
      9       6.8849     -0.00000
     10      10.9604      0.00000
     11      11.0133      0.00000
     12      12.6261      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1495      1.00000
      2      -9.8113      1.00000
      3      -7.8176      1.00000
      4      -4.9967      1.00000
      5      -1.7047      1.00000
      6       2.2670      1.00541
      7       4.6932     -0.00000
      8       6.6937     -0.00000
      9       6.8849     -0.00000
     10      10.9604      0.00000
     11      11.0133      0.00000
     12      12.6261      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5246      1.00000
      2      -9.1840      1.00000
      3      -7.1863      1.00000
      4      -4.3536      1.00000
      5      -1.0759      1.00000
      6       2.8659     -0.00776
      7       5.2148     -0.00000
      8       7.1841     -0.00000
      9       7.3578     -0.00000
     10       9.1227      0.00000
     11      10.0609      0.00000
     12      11.5706      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5246      1.00000
      2      -9.1840      1.00000
      3      -7.1863      1.00000
      4      -4.3536      1.00000
      5      -1.0759      1.00000
      6       2.8659     -0.00776
      7       5.2148     -0.00000
      8       7.1841     -0.00000
      9       7.3578     -0.00000
     10       9.1227      0.00000
     11      10.0609      0.00000
     12      11.5706      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5246      1.00000
      2      -9.1840      1.00000
      3      -7.1863      1.00000
      4      -4.3536      1.00000
      5      -1.0759      1.00000
      6       2.8659     -0.00776
      7       5.2148     -0.00000
      8       7.1841     -0.00000
      9       7.3578     -0.00000
     10       9.1227      0.00000
     11      10.0609      0.00000
     12      11.5706      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4824      1.00000
      2      -8.1374      1.00000
      3      -6.1334      1.00000
      4      -3.2872      1.00000
      5      -0.0417      1.00000
      6       3.7366     -0.00000
      7       5.3993     -0.00000
      8       6.2545     -0.00000
      9       6.7326     -0.00000
     10       8.0969     -0.00000
     11       8.2441      0.00000
     12       8.6175      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4824      1.00000
      2      -8.1374      1.00000
      3      -6.1334      1.00000
      4      -3.2872      1.00000
      5      -0.0417      1.00000
      6       3.7366     -0.00000
      7       5.3993     -0.00000
      8       6.2545     -0.00000
      9       6.7326     -0.00000
     10       8.0969     -0.00000
     11       8.2441      0.00000
     12       8.6175      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4824      1.00000
      2      -8.1374      1.00000
      3      -6.1334      1.00000
      4      -3.2872      1.00000
      5      -0.0417      1.00000
      6       3.7366     -0.00000
      7       5.3993     -0.00000
      8       6.2545     -0.00000
      9       6.7326     -0.00000
     10       8.0969     -0.00000
     11       8.2441      0.00000
     12       8.6175      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0207      1.00000
      2      -6.6692      1.00000
      3      -4.6596      1.00000
      4      -1.8200      1.00000
      5       1.2049      1.00000
      6       2.2050      1.00165
      7       3.4585     -0.00000
      8       5.2245     -0.00000
      9       5.3938     -0.00000
     10       7.3797     -0.00000
     11       7.8681     -0.00000
     12      10.4056      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0207      1.00000
      2      -6.6692      1.00000
      3      -4.6596      1.00000
      4      -1.8200      1.00000
      5       1.2049      1.00000
      6       2.2050      1.00165
      7       3.4585     -0.00000
      8       5.2245     -0.00000
      9       5.3938     -0.00000
     10       7.3797     -0.00000
     11       7.8681     -0.00000
     12      10.4065      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0207      1.00000
      2      -6.6692      1.00000
      3      -4.6596      1.00000
      4      -1.8200      1.00000
      5       1.2049      1.00000
      6       2.2050      1.00165
      7       3.4585     -0.00000
      8       5.2245     -0.00000
      9       5.3938     -0.00000
     10       7.3797     -0.00000
     11       7.8681     -0.00000
     12      10.4032      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1356      1.00000
      2      -4.7792      1.00000
      3      -2.7855      1.00000
      4      -1.1765      1.00000
      5      -0.2112      1.00000
      6       0.7289      1.00000
      7       2.3931      1.02857
      8       3.3809     -0.00001
      9       5.0772     -0.00000
     10       6.8783     -0.00000
     11       7.8831     -0.00000
     12       9.9069      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1356      1.00000
      2      -4.7792      1.00000
      3      -2.7855      1.00000
      4      -1.1765      1.00000
      5      -0.2112      1.00000
      6       0.7289      1.00000
      7       2.3931      1.02857
      8       3.3809     -0.00001
      9       5.0772     -0.00000
     10       6.8783     -0.00000
     11       7.8831     -0.00000
     12       9.9035      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1356      1.00000
      2      -4.7792      1.00000
      3      -2.7855      1.00000
      4      -1.1765      1.00000
      5      -0.2112      1.00000
      6       0.7289      1.00000
      7       2.3931      1.02857
      8       3.3809     -0.00001
      9       5.0772     -0.00000
     10       6.8783     -0.00000
     11       7.8831     -0.00000
     12       9.9067      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8509      1.00000
      2      -3.8061      1.00000
      3      -2.5356      1.00000
      4      -2.4680      1.00000
      5      -0.8115      1.00000
      6       0.0531      1.00000
      7       2.3832      1.02627
      8       2.7441      0.27654
      9       5.2663     -0.00000
     10       5.7038     -0.00000
     11       8.4841      0.00000
     12       9.4478      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8509      1.00000
      2      -3.8061      1.00000
      3      -2.5356      1.00000
      4      -2.4680      1.00000
      5      -0.8115      1.00000
      6       0.0531      1.00000
      7       2.3832      1.02627
      8       2.7441      0.27655
      9       5.2663     -0.00000
     10       5.7038     -0.00000
     11       8.4841      0.00000
     12       9.4858      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8509      1.00000
      2      -3.8061      1.00000
      3      -2.5356      1.00000
      4      -2.4680      1.00000
      5      -0.8115      1.00000
      6       0.0531      1.00000
      7       2.3832      1.02627
      8       2.7441      0.27654
      9       5.2663     -0.00000
     10       5.7038     -0.00000
     11       8.4841      0.00000
     12       9.3222      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7329      1.00000
      2      -9.3931      1.00000
      3      -7.3967      1.00000
      4      -4.5677      1.00000
      5      -1.2849      1.00000
      6       2.6705      0.58165
      7       5.0440     -0.00000
      8       7.0331     -0.00000
      9       7.2116     -0.00000
     10      10.7443      0.00000
     11      10.8359      0.00000
     12      11.3937      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7329      1.00000
      2      -9.3931      1.00000
      3      -7.3967      1.00000
      4      -4.5677      1.00000
      5      -1.2849      1.00000
      6       2.6705      0.58165
      7       5.0440     -0.00000
      8       7.0331     -0.00000
      9       7.2116     -0.00000
     10      10.7443      0.00000
     11      10.8356      0.00000
     12      11.3923      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7329      1.00000
      2      -9.3931      1.00000
      3      -7.3967      1.00000
      4      -4.5677      1.00000
      5      -1.2849      1.00000
      6       2.6705      0.58165
      7       5.0440     -0.00000
      8       7.0331     -0.00000
      9       7.2116     -0.00000
     10      10.7443      0.00000
     11      10.8356      0.00000
     12      11.3918      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
      4      -3.7127      1.00000
      5      -0.4519      1.00000
      6       3.4283     -0.00000
      7       5.6995     -0.00000
      8       7.1773     -0.00000
      9       7.7345     -0.00000
     10       8.1554      0.00000
     11       8.5414      0.00000
     12       9.5811      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
      4      -3.7127      1.00000
      5      -0.4519      1.00000
      6       3.4283     -0.00000
      7       5.6995     -0.00000
      8       7.1773     -0.00000
      9       7.7345     -0.00000
     10       8.1554      0.00000
     11       8.5414      0.00000
     12       9.5811      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
      4      -3.7127      1.00000
      5      -0.4519      1.00000
      6       3.4283     -0.00000
      7       5.6995     -0.00000
      8       7.1773     -0.00000
      9       7.7345     -0.00000
     10       8.1554      0.00000
     11       8.5414      0.00000
     12       9.5811      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
      4      -3.7127      1.00000
      5      -0.4519      1.00000
      6       3.4283     -0.00000
      7       5.6995     -0.00000
      8       7.1773     -0.00000
      9       7.7345     -0.00000
     10       8.1554      0.00000
     11       8.5414      0.00000
     12       9.5811      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
      4      -3.7127      1.00000
      5      -0.4519      1.00000
      6       3.4283     -0.00000
      7       5.6995     -0.00000
      8       7.1773     -0.00000
      9       7.7345     -0.00000
     10       8.1554      0.00000
     11       8.5414      0.00000
     12       9.5811      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8994      1.00000
      2      -8.5562      1.00000
      3      -6.5546      1.00000
      4      -3.7127      1.00000
      5      -0.4519      1.00000
      6       3.4283     -0.00000
      7       5.6995     -0.00000
      8       7.1773     -0.00000
      9       7.7345     -0.00000
     10       8.1554      0.00000
     11       8.5414      0.00000
     12       9.5811      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
      4      -2.4413      1.00000
      5       0.7589      1.00000
      6       3.6595     -0.00000
      7       4.7177     -0.00000
      8       5.3348     -0.00000
      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0185      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
      4      -2.4413      1.00000
      5       0.7589      1.00000
      6       3.6595     -0.00000
      7       4.7177     -0.00000
      8       5.3348     -0.00000
      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0185      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
      4      -2.4413      1.00000
      5       0.7589      1.00000
      6       3.6595     -0.00000
      7       4.7177     -0.00000
      8       5.3348     -0.00000
      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0185      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
      4      -2.4413      1.00000
      5       0.7589      1.00000
      6       3.6595     -0.00000
      7       4.7177     -0.00000
      8       5.3348     -0.00000
      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0185      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
      4      -2.4413      1.00000
      5       0.7589      1.00000
      6       3.6595     -0.00000
      7       4.7177     -0.00000
      8       5.3348     -0.00000
      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0185      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6476      1.00000
      2      -7.2988      1.00000
      3      -5.2908      1.00000
      4      -2.4413      1.00000
      5       0.7589      1.00000
      6       3.6595     -0.00000
      7       4.7177     -0.00000
      8       5.3348     -0.00000
      9       6.7250     -0.00000
     10       7.0947     -0.00000
     11       8.2294      0.00000
     12       9.0185      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.6188      1.00000
      3      -3.6108      1.00000
      4      -0.8409      1.00000
      5       0.5452      1.00000
      6       1.9317      1.00000
      7       2.6964      0.46968
      8       3.9671     -0.00000
      9       6.0170     -0.00000
     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.8739      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.6188      1.00000
      3      -3.6108      1.00000
      4      -0.8409      1.00000
      5       0.5452      1.00000
      6       1.9317      1.00000
      7       2.6964      0.46968
      8       3.9671     -0.00000
      9       6.0170     -0.00000
     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.8742      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.6188      1.00000
      3      -3.6108      1.00000
      4      -0.8409      1.00000
      5       0.5452      1.00000
      6       1.9317      1.00000
      7       2.6964      0.46968
      8       3.9671     -0.00000
      9       6.0170     -0.00000
     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.8743      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.6188      1.00000
      3      -3.6108      1.00000
      4      -0.8409      1.00000
      5       0.5452      1.00000
      6       1.9317      1.00000
      7       2.6964      0.46968
      8       3.9671     -0.00000
      9       6.0170     -0.00000
     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.8772      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.6188      1.00000
      3      -3.6108      1.00000
      4      -0.8409      1.00000
      5       0.5452      1.00000
      6       1.9317      1.00000
      7       2.6964      0.46968
      8       3.9671     -0.00000
      9       6.0170     -0.00000
     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.8763      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.6188      1.00000
      3      -3.6108      1.00000
      4      -0.8409      1.00000
      5       0.5452      1.00000
      6       1.9317      1.00000
      7       2.6964      0.46968
      8       3.9671     -0.00000
      9       6.0170     -0.00000
     10       6.6036     -0.00000
     11       7.6344     -0.00000
     12       8.8743      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -3.5240      1.00000
      3      -2.3714      1.00000
      4      -1.6538      1.00000
      5      -0.9233      1.00000
      6       0.9912      1.00000
      7       1.7103      1.00000
      8       3.9073     -0.00000
      9       4.5046     -0.00000
     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -3.5240      1.00000
      3      -2.3714      1.00000
      4      -1.6538      1.00000
      5      -0.9233      1.00000
      6       0.9912      1.00000
      7       1.7103      1.00000
      8       3.9073     -0.00000
      9       4.5046     -0.00000
     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -3.5240      1.00000
      3      -2.3714      1.00000
      4      -1.6538      1.00000
      5      -0.9233      1.00000
      6       0.9912      1.00000
      7       1.7103      1.00000
      8       3.9073     -0.00000
      9       4.5046     -0.00000
     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -3.5240      1.00000
      3      -2.3714      1.00000
      4      -1.6538      1.00000
      5      -0.9233      1.00000
      6       0.9912      1.00000
      7       1.7103      1.00000
      8       3.9073     -0.00000
      9       4.5046     -0.00000
     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -3.5240      1.00000
      3      -2.3714      1.00000
      4      -1.6538      1.00000
      5      -0.9233      1.00000
      6       0.9912      1.00000
      7       1.7103      1.00000
      8       3.9073     -0.00000
      9       4.5046     -0.00000
     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -3.5240      1.00000
      3      -2.3714      1.00000
      4      -1.6538      1.00000
      5      -0.9233      1.00000
      6       0.9912      1.00000
      7       1.7103      1.00000
      8       3.9073     -0.00000
      9       4.5046     -0.00000
     10       6.7089     -0.00000
     11       7.1780     -0.00000
     12       8.0361     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8565      1.00000
      2      -7.5085      1.00000
      3      -5.5013      1.00000
      4      -2.6509      1.00000
      5       0.5701      1.00000
      6       4.2282     -0.00000
      7       5.7381     -0.00000
      8       6.1996     -0.00000
      9       6.8504     -0.00000
     10       7.1824     -0.00000
     11       7.3100     -0.00000
     12       8.7255      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8565      1.00000
      2      -7.5085      1.00000
      3      -5.5013      1.00000
      4      -2.6509      1.00000
      5       0.5701      1.00000
      6       4.2282     -0.00000
      7       5.7381     -0.00000
      8       6.1996     -0.00000
      9       6.8504     -0.00000
     10       7.1824     -0.00000
     11       7.3100     -0.00000
     12       8.7255      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8565      1.00000
      2      -7.5085      1.00000
      3      -5.5013      1.00000
      4      -2.6509      1.00000
      5       0.5701      1.00000
      6       4.2282     -0.00000
      7       5.7381     -0.00000
      8       6.1996     -0.00000
      9       6.8504     -0.00000
     10       7.1824     -0.00000
     11       7.3100     -0.00000
     12       8.7255      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
      6       2.7935      0.11710
      7       4.0294     -0.00000
      8       4.8255     -0.00000
      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
      6       2.7935      0.11710
      7       4.0294     -0.00000
      8       4.8255     -0.00000
      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
      6       2.7935      0.11710
      7       4.0294     -0.00000
      8       4.8255     -0.00000
      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
      6       2.7935      0.11710
      7       4.0294     -0.00000
      8       4.8255     -0.00000
      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
      6       2.7935      0.11710
      7       4.0294     -0.00000
      8       4.8255     -0.00000
      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3934      1.00000
      2      -6.0388      1.00000
      3      -4.0284      1.00000
      4      -1.1972      1.00000
      5       1.7886      1.00000
      6       2.7935      0.11710
      7       4.0294     -0.00000
      8       4.8255     -0.00000
      9       5.6976     -0.00000
     10       5.9406     -0.00000
     11       6.6243     -0.00000
     12       7.7866     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4826     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6477     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4826     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6478     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4826     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6488     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4826     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6486     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4826     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6492     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5069      1.00000
      2      -4.1486      1.00000
      3      -2.1618      1.00000
      4      -0.5612      1.00000
      5       0.3889      1.00000
      6       1.3284      1.00000
      7       2.9411     -0.03527
      8       3.7698     -0.00000
      9       4.4826     -0.00000
     10       5.4172     -0.00000
     11       6.1941     -0.00000
     12       7.6482     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1755      1.00000
      3      -1.9038      1.00000
      4      -1.8529      1.00000
      5      -0.2111      1.00000
      6       0.6740      1.00000
      7       2.8747     -0.01581
      8       3.1253     -0.00427
      9       4.3180     -0.00000
     10       5.6203     -0.00000
     11       5.9903     -0.00000
     12       6.4397     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1755      1.00000
      3      -1.9038      1.00000
      4      -1.8529      1.00000
      5      -0.2111      1.00000
      6       0.6740      1.00000
      7       2.8747     -0.01580
      8       3.1253     -0.00427
      9       4.3180     -0.00000
     10       5.6203     -0.00000
     11       5.9903     -0.00000
     12       6.4397     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1755      1.00000
      3      -1.9038      1.00000
      4      -1.8529      1.00000
      5      -0.2111      1.00000
      6       0.6740      1.00000
      7       2.8747     -0.01581
      8       3.1253     -0.00427
      9       4.3180     -0.00000
     10       5.6203     -0.00000
     11       5.9903     -0.00000
     12       6.4397     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7172      1.00000
      2      -4.3579      1.00000
      3      -2.3602      1.00000
      4       0.3154      1.00000
      5       1.5930      1.00000
      6       1.8935      1.00000
      7       3.0054     -0.02382
      8       3.2881     -0.00010
      9       4.0239     -0.00000
     10       4.8066     -0.00000
     11       5.6389     -0.00000
     12       7.2819     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7172      1.00000
      2      -4.3579      1.00000
      3      -2.3602      1.00000
      4       0.3154      1.00000
      5       1.5930      1.00000
      6       1.8935      1.00000
      7       3.0054     -0.02382
      8       3.2881     -0.00010
      9       4.0239     -0.00000
     10       4.8066     -0.00000
     11       5.6389     -0.00000
     12       7.2819     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7172      1.00000
      2      -4.3579      1.00000
      3      -2.3602      1.00000
      4       0.3154      1.00000
      5       1.5930      1.00000
      6       1.8935      1.00000
      7       3.0054     -0.02382
      8       3.2881     -0.00010
      9       4.0239     -0.00000
     10       4.8066     -0.00000
     11       5.6389     -0.00000
     12       7.2819     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4468      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5280     -0.00000
     10       4.8141     -0.00000
     11       5.4687     -0.00000
     12       5.7608     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4468      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5280     -0.00000
     10       4.8141     -0.00000
     11       5.4687     -0.00000
     12       5.7608     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4468      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5280     -0.00000
     10       4.8141     -0.00000
     11       5.4687     -0.00000
     12       5.7608     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4468      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5280     -0.00000
     10       4.8141     -0.00000
     11       5.4687     -0.00000
     12       5.7608     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4468      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5280     -0.00000
     10       4.8141     -0.00000
     11       5.4687     -0.00000
     12       5.7608     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6198      1.00000
      2      -2.2721      1.00000
      3      -1.1274      1.00000
      4      -0.4468      1.00000
      5       0.2963      1.00000
      6       1.2621      1.00000
      7       2.1341      1.00031
      8       2.2803      1.00692
      9       3.5280     -0.00000
     10       4.8141     -0.00000
     11       5.4687     -0.00000
     12       5.7608     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3914      1.00000
      2      -1.2991      1.00000
      3      -1.2988      1.00000
      4      -0.0890      1.00000
      5      -0.0560      1.00000
      6      -0.0436      1.00000
      7       1.6734      1.00000
      8       1.6758      1.00000
      9       3.1535     -0.00246
     10       4.9029     -0.00000
     11       5.2560     -0.00000
     12       5.2773     -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
115.985 -61.950  -0.000  -0.099  -0.000   0.000  -0.021   0.000
-61.950  33.089   0.000   0.044   0.000  -0.000   0.012  -0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.099   0.044   0.000   1.684   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
 -0.021   0.012  -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      0.0014
    FORHF :  cpu time    265.1372: real time    267.1039
    FORNL :  cpu time      0.3680: real time      0.3735
    FORCOR:  cpu time      1.8758: real time      1.8871
    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
 -----------------------------------------------------------------------------------------------
   -.471E-06 -.551E-06 0.156E+03   0.408E-13 0.246E-13 -.155E+03   0.336E-06 0.651E-06 -.124E+01
   -.138E-05 -.609E-07 0.523E+02   -.142E-12 -.826E-13 -.522E+02   0.107E-05 0.665E-07 0.967E-02
   0.237E-05 -.226E-05 -.531E+02   0.148E-12 0.883E-13 0.529E+02   -.260E-05 0.283E-05 0.154E+00
   0.245E-05 0.131E-06 -.155E+03   -.457E-13 -.256E-13 0.154E+03   -.250E-05 0.245E-06 0.107E+01
 -----------------------------------------------------------------------------------------------
   0.352E-05 -.271E-05 0.151E-01   0.721E-15 0.484E-14 0.000E+00   -.370E-05 0.380E-05 -.851E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.043019
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.117534
      2.85746      1.64976      4.63973        -0.000000      0.000000     -0.035499
      0.00000      0.00000      7.00374         0.000000      0.000000     -0.039016
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.006879


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94261060 eV

  energy  without entropy=      -10.93964057  energy(sigma->0) =      -10.94162059
 
 d Force = 0.1395438E-02[ 0.521E-03, 0.227E-02]  d Energy = 0.1476934E-02-0.815E-04
 d Force =-0.5975197E+00[-0.603E+00,-0.592E+00]  d Ewald  =-0.5975192E+00-0.523E-06


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


    POTLOK:  cpu time      1.8722: real time      1.8833


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.134E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8502
 eigenvalue spectrum of G is  2.8502


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


    WAVPRE:  cpu time      0.0054: real time      0.1873
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0541: real time      0.0547
    POTLOK:  cpu time      1.8666: real time      1.8788
    EDDIAG:  cpu time    321.8996: real time    324.6067
    CHARGE:  cpu time      0.2015: real time      0.2032
 writing wavefunctions
     LOOP+:  cpu time   5127.3091: real time   5170.8964


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


    POTLOK:  cpu time      0.6427: real time      0.6488
    SETDIJ:  cpu time      1.2280: real time      1.2337
    TRIAL :  cpu time    321.8745: real time    324.5531
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    323.9575: real time    326.6505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3044626E-04  (-0.8634829E-04)
 number of electron      12.0000000 magnetization      -0.0000212
 augmentation part       -0.0012173 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.77284421
  -Hartree energ DENC   =      -510.16430886
  -exchange      EXHF   =        26.49862145
  -V(xc)+E(xc)   XCENC  =       -66.88811087
  PAW double counting   =     81211.64562328   -81130.88032142
  entropy T*S    EENTRO =        -0.00311584
  eigenvalues    EBANDS =       -34.83325215
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94257437 eV

  energy without entropy =      -10.93945853  energy(sigma->0) =      -10.94153576
  exchange ACFDT corr.  =        -0.00422580  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6477
    SETDIJ:  cpu time      1.2291: real time      1.2351
    TRIAL :  cpu time    322.1182: real time    324.7813
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    324.1950: real time    326.8716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7134018E-04  (-0.7208755E-04)
 number of electron      12.0000000 magnetization      -0.0000210
 augmentation part       -0.0012148 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.77284421
  -Hartree energ DENC   =      -510.22621360
  -exchange      EXHF   =        26.49903991
  -V(xc)+E(xc)   XCENC  =       -66.88799288
  PAW double counting   =     81213.85504692   -81133.08970786
  entropy T*S    EENTRO =        -0.00312497
  eigenvalues    EBANDS =       -34.77197971
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94264571 eV

  energy without entropy =      -10.93952074  energy(sigma->0) =      -10.94160406
  exchange ACFDT corr.  =        -0.00423608  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6487
    SETDIJ:  cpu time      1.2317: real time      1.2373
    TRIAL :  cpu time    322.3784: real time    325.0291
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.4580: real time    327.1225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5936511E-04  (-0.4811286E-04)
 number of electron      12.0000000 magnetization      -0.0000207
 augmentation part       -0.0012116 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.77284421
  -Hartree energ DENC   =      -510.26257613
  -exchange      EXHF   =        26.49936541
  -V(xc)+E(xc)   XCENC  =       -66.88791003
  PAW double counting   =     81216.74585812   -81135.98050137
  entropy T*S    EENTRO =        -0.00312615
  eigenvalues    EBANDS =       -34.73609348
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94270508 eV

  energy without entropy =      -10.93957892  energy(sigma->0) =      -10.94166303
  exchange ACFDT corr.  =        -0.00424282  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6486
    SETDIJ:  cpu time      1.2226: real time      1.2280
    TRIAL :  cpu time    322.2156: real time    324.8646
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    324.2880: real time    326.9497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3933573E-04  (-0.2769091E-04)
 number of electron      12.0000000 magnetization      -0.0000204
 augmentation part       -0.0012081 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.77284421
  -Hartree energ DENC   =      -510.25230893
  -exchange      EXHF   =        26.49945007
  -V(xc)+E(xc)   XCENC  =       -66.88790265
  PAW double counting   =     81219.54828234   -81138.78290631
  entropy T*S    EENTRO =        -0.00312438
  eigenvalues    EBANDS =       -34.74651014
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94274441 eV

  energy without entropy =      -10.93962003  energy(sigma->0) =      -10.94170295
  exchange ACFDT corr.  =        -0.00424254  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6479
    SETDIJ:  cpu time      1.2208: real time      1.2264
    TRIAL :  cpu time    321.4505: real time    324.1006
    CORREC:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.2024: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    323.5197: real time    326.1829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2237616E-04  (-0.1508968E-04)
 number of electron      12.0000000 magnetization      -0.0000201
 augmentation part       -0.0012047 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.77284421
  -Hartree energ DENC   =      -510.22629603
  -exchange      EXHF   =        26.49942813
  -V(xc)+E(xc)   XCENC  =       -66.88792321
  PAW double counting   =     81222.43548775   -81141.67009037
  entropy T*S    EENTRO =        -0.00312474
  eigenvalues    EBANDS =       -34.77252604
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94276679 eV

  energy without entropy =      -10.93964205  energy(sigma->0) =      -10.94172521
  exchange ACFDT corr.  =        -0.00423998  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2302: real time      1.2359
    TRIAL :  cpu time    321.7619: real time    324.3966
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    323.8406: real time    326.4883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239308E-04  (-0.9140617E-05)
 number of electron      12.0000000 magnetization      -0.0000198
 augmentation part       -0.0012017 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.77284421
  -Hartree energ DENC   =      -510.21492631
  -exchange      EXHF   =        26.49944742
  -V(xc)+E(xc)   XCENC  =       -66.88792222
  PAW double counting   =     81225.71430840   -81144.94891305
  entropy T*S    EENTRO =        -0.00312782
  eigenvalues    EBANDS =       -34.78392605
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94277918 eV

  energy without entropy =      -10.93965136  energy(sigma->0) =      -10.94173657
  exchange ACFDT corr.  =        -0.00423965  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2274: real time      1.2331
    TRIAL :  cpu time    321.8979: real time    324.5381
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    321.5645: real time    324.2243
    CHARGE:  cpu time      0.2012: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    645.5379: real time    650.8511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7811090E-05  (-0.6085122E-05)
 number of electron      12.0000000 magnetization      -0.0000194
 augmentation part       -0.0011991 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.77284421
  -Hartree energ DENC   =      -510.22136720
  -exchange      EXHF   =        26.49960395
  -V(xc)+E(xc)   XCENC  =       -66.88789695
  PAW double counting   =     81229.03821109   -81148.27282260
  entropy T*S    EENTRO =        -0.00313147
  eigenvalues    EBANDS =       -34.77758690
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94278699 eV

  energy without entropy =      -10.93965553  energy(sigma->0) =      -10.94174317
  exchange ACFDT corr.  =        -0.00424197  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8457


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4476       2 -70.3737       3 -70.3803       4 -70.4597
 
 
 
 E-fermi :   2.6905     XC(G=0):  -4.7776     alpha+bet : -8.1680

 Fermi energy:         2.6905316446

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3613      1.00000
      2     -10.0174      1.00000
      3      -8.0294      1.00000
      4      -5.2084      1.00000
      5      -1.9136      1.00000
      6       2.0656      1.00004
      7       4.5160     -0.00000
      8       6.5212     -0.00000
      9       6.7165     -0.00000
     10      10.8474      0.00000
     11      10.8609      0.00000
     12      15.5403      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1531      1.00000
      2      -9.8084      1.00000
      3      -7.8190      1.00000
      4      -4.9936      1.00000
      5      -1.7032      1.00000
      6       2.2731      1.00584
      7       4.6938     -0.00000
      8       6.6945     -0.00000
      9       6.8857     -0.00000
     10      10.9620      0.00000
     11      11.0130      0.00000
     12      12.6227      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1531      1.00000
      2      -9.8084      1.00000
      3      -7.8190      1.00000
      4      -4.9936      1.00000
      5      -1.7032      1.00000
      6       2.2731      1.00584
      7       4.6938     -0.00000
      8       6.6945     -0.00000
      9       6.8857     -0.00000
     10      10.9620      0.00000
     11      11.0130      0.00000
     12      12.6227      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1531      1.00000
      2      -9.8084      1.00000
      3      -7.8190      1.00000
      4      -4.9936      1.00000
      5      -1.7032      1.00000
      6       2.2731      1.00584
      7       4.6938     -0.00000
      8       6.6945     -0.00000
      9       6.8857     -0.00000
     10      10.9620      0.00000
     11      11.0130      0.00000
     12      12.6227      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5283      1.00000
      2      -9.1811      1.00000
      3      -7.1878      1.00000
      4      -4.3506      1.00000
      5      -1.0745      1.00000
      6       2.8714     -0.01124
      7       5.2153     -0.00000
      8       7.1844     -0.00000
      9       7.3585     -0.00000
     10       9.1188      0.00000
     11      10.0636      0.00000
     12      11.5613      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5283      1.00000
      2      -9.1811      1.00000
      3      -7.1878      1.00000
      4      -4.3506      1.00000
      5      -1.0745      1.00000
      6       2.8714     -0.01124
      7       5.2153     -0.00000
      8       7.1844     -0.00000
      9       7.3585     -0.00000
     10       9.1188      0.00000
     11      10.0636      0.00000
     12      11.5603      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5283      1.00000
      2      -9.1811      1.00000
      3      -7.1878      1.00000
      4      -4.3506      1.00000
      5      -1.0745      1.00000
      6       2.8714     -0.01124
      7       5.2153     -0.00000
      8       7.1844     -0.00000
      9       7.3585     -0.00000
     10       9.1188      0.00000
     11      10.0636      0.00000
     12      11.5603      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4861      1.00000
      2      -8.1345      1.00000
      3      -6.1350      1.00000
      4      -3.2843      1.00000
      5      -0.0406      1.00000
      6       3.7405     -0.00000
      7       5.3972     -0.00000
      8       6.2535     -0.00000
      9       6.7355     -0.00000
     10       8.0972     -0.00000
     11       8.2435      0.00000
     12       8.6174      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4861      1.00000
      2      -8.1345      1.00000
      3      -6.1350      1.00000
      4      -3.2843      1.00000
      5      -0.0406      1.00000
      6       3.7405     -0.00000
      7       5.3972     -0.00000
      8       6.2535     -0.00000
      9       6.7355     -0.00000
     10       8.0972     -0.00000
     11       8.2435      0.00000
     12       8.6174      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4861      1.00000
      2      -8.1345      1.00000
      3      -6.1350      1.00000
      4      -3.2843      1.00000
      5      -0.0406      1.00000
      6       3.7405     -0.00000
      7       5.3972     -0.00000
      8       6.2535     -0.00000
      9       6.7355     -0.00000
     10       8.0972     -0.00000
     11       8.2435      0.00000
     12       8.6174      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0245      1.00000
      2      -6.6663      1.00000
      3      -4.6613      1.00000
      4      -1.8173      1.00000
      5       1.2049      1.00000
      6       2.2014      1.00149
      7       3.4613     -0.00000
      8       5.2254     -0.00000
      9       5.3955     -0.00000
     10       7.3801     -0.00000
     11       7.8705     -0.00000
     12      10.4020      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0245      1.00000
      2      -6.6663      1.00000
      3      -4.6613      1.00000
      4      -1.8173      1.00000
      5       1.2049      1.00000
      6       2.2014      1.00149
      7       3.4613     -0.00000
      8       5.2254     -0.00000
      9       5.3955     -0.00000
     10       7.3801     -0.00000
     11       7.8705     -0.00000
     12      10.4023      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0245      1.00000
      2      -6.6663      1.00000
      3      -4.6613      1.00000
      4      -1.8173      1.00000
      5       1.2049      1.00000
      6       2.2014      1.00149
      7       3.4613     -0.00000
      8       5.2254     -0.00000
      9       5.3955     -0.00000
     10       7.3801     -0.00000
     11       7.8705     -0.00000
     12      10.4027      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1396      1.00000
      2      -4.7763      1.00000
      3      -2.7873      1.00000
      4      -1.1807      1.00000
      5      -0.2085      1.00000
      6       0.7311      1.00000
      7       2.3918      1.02788
      8       3.3816     -0.00001
      9       5.0798     -0.00000
     10       6.8824     -0.00000
     11       7.8839     -0.00000
     12       9.9030      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1396      1.00000
      2      -4.7763      1.00000
      3      -2.7873      1.00000
      4      -1.1807      1.00000
      5      -0.2085      1.00000
      6       0.7311      1.00000
      7       2.3918      1.02788
      8       3.3816     -0.00001
      9       5.0798     -0.00000
     10       6.8824     -0.00000
     11       7.8839     -0.00000
     12       9.9026      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1396      1.00000
      2      -4.7763      1.00000
      3      -2.7873      1.00000
      4      -1.1807      1.00000
      5      -0.2085      1.00000
      6       0.7311      1.00000
      7       2.3918      1.02788
      8       3.3816     -0.00001
      9       5.0798     -0.00000
     10       6.8824     -0.00000
     11       7.8839     -0.00000
     12       9.9015      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8546      1.00000
      2      -3.8110      1.00000
      3      -2.5326      1.00000
      4      -2.4654      1.00000
      5      -0.8131      1.00000
      6       0.0511      1.00000
      7       2.3859      1.02653
      8       2.7468      0.27262
      9       5.2670     -0.00000
     10       5.7051     -0.00000
     11       8.4879      0.00000
     12       9.5993      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8546      1.00000
      2      -3.8110      1.00000
      3      -2.5326      1.00000
      4      -2.4654      1.00000
      5      -0.8131      1.00000
      6       0.0511      1.00000
      7       2.3859      1.02653
      8       2.7468      0.27262
      9       5.2670     -0.00000
     10       5.7051     -0.00000
     11       8.4879      0.00000
     12       9.6645      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8546      1.00000
      2      -3.8110      1.00000
      3      -2.5326      1.00000
      4      -2.4654      1.00000
      5      -0.8131      1.00000
      6       0.0511      1.00000
      7       2.3859      1.02653
      8       2.7468      0.27262
      9       5.2670     -0.00000
     10       5.7051     -0.00000
     11       8.4879      0.00000
     12       9.3585      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7366      1.00000
      2      -9.3902      1.00000
      3      -7.3982      1.00000
      4      -4.5647      1.00000
      5      -1.2836      1.00000
      6       2.6763      0.56485
      7       5.0445     -0.00000
      8       7.0337     -0.00000
      9       7.2124     -0.00000
     10      10.7409      0.00000
     11      10.8311      0.00000
     12      11.3944      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7366      1.00000
      2      -9.3902      1.00000
      3      -7.3982      1.00000
      4      -4.5647      1.00000
      5      -1.2836      1.00000
      6       2.6763      0.56485
      7       5.0445     -0.00000
      8       7.0337     -0.00000
      9       7.2124     -0.00000
     10      10.7409      0.00000
     11      10.8308      0.00000
     12      11.3916      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7366      1.00000
      2      -9.3902      1.00000
      3      -7.3982      1.00000
      4      -4.5647      1.00000
      5      -1.2836      1.00000
      6       2.6763      0.56485
      7       5.0445     -0.00000
      8       7.0337     -0.00000
      9       7.2124     -0.00000
     10      10.7409      0.00000
     11      10.8308      0.00000
     12      11.3920      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4333     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5437      0.00000
     12       9.5904      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4333     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5435      0.00000
     12       9.6073      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4333     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5435      0.00000
     12       9.5845      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4333     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5438      0.00000
     12       9.5923      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4333     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5435      0.00000
     12       9.5914      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4333     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5456      0.00000
     12       9.7284      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7599      1.00000
      6       3.6564     -0.00000
      7       4.7206     -0.00000
      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0118      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7599      1.00000
      6       3.6564     -0.00000
      7       4.7206     -0.00000
      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0118      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7599      1.00000
      6       3.6564     -0.00000
      7       4.7206     -0.00000
      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0118      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7599      1.00000
      6       3.6564     -0.00000
      7       4.7206     -0.00000
      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0118      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7599      1.00000
      6       3.6564     -0.00000
      7       4.7206     -0.00000
      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0118      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7599      1.00000
      6       3.6564     -0.00000
      7       4.7206     -0.00000
      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0118      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8386      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46827
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6324     -0.00000
     12       8.9286      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8386      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46827
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6324     -0.00000
     12       8.9291      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8386      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46827
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6324     -0.00000
     12       8.9292      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8386      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46827
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6324     -0.00000
     12       8.9292      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8386      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46827
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6324     -0.00000
     12       8.9291      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8386      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46827
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6324     -0.00000
     12       8.9292      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9097     -0.00000
      9       4.5057     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0384     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9097     -0.00000
      9       4.5057     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0384     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9097     -0.00000
      9       4.5057     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0384     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9097     -0.00000
      9       4.5057     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0384     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9097     -0.00000
      9       4.5057     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0384     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9097     -0.00000
      9       4.5057     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0384     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8603      1.00000
      2      -7.5056      1.00000
      3      -5.5030      1.00000
      4      -2.6481      1.00000
      5       0.5711      1.00000
      6       4.2313     -0.00000
      7       5.7357     -0.00000
      8       6.1962     -0.00000
      9       6.8492     -0.00000
     10       7.1850     -0.00000
     11       7.3130     -0.00000
     12       8.7237      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8603      1.00000
      2      -7.5056      1.00000
      3      -5.5030      1.00000
      4      -2.6481      1.00000
      5       0.5711      1.00000
      6       4.2313     -0.00000
      7       5.7357     -0.00000
      8       6.1962     -0.00000
      9       6.8492     -0.00000
     10       7.1850     -0.00000
     11       7.3130     -0.00000
     12       8.7237      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8603      1.00000
      2      -7.5056      1.00000
      3      -5.5030      1.00000
      4      -2.6481      1.00000
      5       0.5711      1.00000
      6       4.2313     -0.00000
      7       5.7357     -0.00000
      8       6.1962     -0.00000
      9       6.8492     -0.00000
     10       7.1850     -0.00000
     11       7.3130     -0.00000
     12       8.7237      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0301      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13002
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0301      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13002
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0301      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13002
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0301      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13002
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0301      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13002
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0301      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13002
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7690     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6450     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7690     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6441     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7690     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6432     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7690     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6431     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7690     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6441     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7690     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6429     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2300      1.00000
      2      -3.1804      1.00000
      3      -1.9008      1.00000
      4      -1.8504      1.00000
      5      -0.2127      1.00000
      6       0.6721      1.00000
      7       2.8774     -0.01668
      8       3.1259     -0.00433
      9       4.3163     -0.00000
     10       5.6220     -0.00000
     11       5.9907     -0.00000
     12       6.4421     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2300      1.00000
      2      -3.1804      1.00000
      3      -1.9008      1.00000
      4      -1.8504      1.00000
      5      -0.2127      1.00000
      6       0.6721      1.00000
      7       2.8774     -0.01668
      8       3.1259     -0.00433
      9       4.3163     -0.00000
     10       5.6220     -0.00000
     11       5.9907     -0.00000
     12       6.4421     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2300      1.00000
      2      -3.1804      1.00000
      3      -1.9008      1.00000
      4      -1.8504      1.00000
      5      -0.2127      1.00000
      6       0.6721      1.00000
      7       2.8774     -0.01668
      8       3.1259     -0.00433
      9       4.3163     -0.00000
     10       5.6220     -0.00000
     11       5.9907     -0.00000
     12       6.4421     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7212      1.00000
      2      -4.3551      1.00000
      3      -2.3620      1.00000
      4       0.3174      1.00000
      5       1.5896      1.00000
      6       1.8892      1.00000
      7       3.0073     -0.02377
      8       3.2905     -0.00009
      9       4.0251     -0.00000
     10       4.8052     -0.00000
     11       5.6370     -0.00000
     12       7.2858     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7212      1.00000
      2      -4.3551      1.00000
      3      -2.3620      1.00000
      4       0.3174      1.00000
      5       1.5896      1.00000
      6       1.8892      1.00000
      7       3.0073     -0.02377
      8       3.2905     -0.00009
      9       4.0251     -0.00000
     10       4.8052     -0.00000
     11       5.6370     -0.00000
     12       7.2858     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7212      1.00000
      2      -4.3551      1.00000
      3      -2.3620      1.00000
      4       0.3174      1.00000
      5       1.5896      1.00000
      6       1.8892      1.00000
      7       3.0073     -0.02377
      8       3.2905     -0.00009
      9       4.0251     -0.00000
     10       4.8052     -0.00000
     11       5.6370     -0.00000
     12       7.2858     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2986      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2986      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2986      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2986      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2986      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2986      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3946      1.00000
      2      -1.3041      1.00000
      3      -1.3040      1.00000
      4      -0.0867      1.00000
      5      -0.0537      1.00000
      6      -0.0401      1.00000
      7       1.6709      1.00000
      8       1.6751      1.00000
      9       3.1515     -0.00265
     10       4.9050     -0.00000
     11       5.2581     -0.00000
     12       5.2811     -0.00000
 Fermi energy:         2.6905316446

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3613      1.00000
      2     -10.0174      1.00000
      3      -8.0294      1.00000
      4      -5.2085      1.00000
      5      -1.9137      1.00000
      6       2.0655      1.00004
      7       4.5160     -0.00000
      8       6.5212     -0.00000
      9       6.7165     -0.00000
     10      10.8474      0.00000
     11      10.8609      0.00000
     12      15.5364      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1531      1.00000
      2      -9.8084      1.00000
      3      -7.8190      1.00000
      4      -4.9936      1.00000
      5      -1.7032      1.00000
      6       2.2731      1.00584
      7       4.6938     -0.00000
      8       6.6945     -0.00000
      9       6.8857     -0.00000
     10      10.9620      0.00000
     11      11.0130      0.00000
     12      12.6227      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1531      1.00000
      2      -9.8084      1.00000
      3      -7.8190      1.00000
      4      -4.9936      1.00000
      5      -1.7032      1.00000
      6       2.2731      1.00584
      7       4.6938     -0.00000
      8       6.6945     -0.00000
      9       6.8857     -0.00000
     10      10.9620      0.00000
     11      11.0130      0.00000
     12      12.6227      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1531      1.00000
      2      -9.8084      1.00000
      3      -7.8190      1.00000
      4      -4.9936      1.00000
      5      -1.7032      1.00000
      6       2.2731      1.00584
      7       4.6938     -0.00000
      8       6.6945     -0.00000
      9       6.8857     -0.00000
     10      10.9620      0.00000
     11      11.0130      0.00000
     12      12.6227      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5283      1.00000
      2      -9.1811      1.00000
      3      -7.1878      1.00000
      4      -4.3506      1.00000
      5      -1.0746      1.00000
      6       2.8714     -0.01121
      7       5.2153     -0.00000
      8       7.1844     -0.00000
      9       7.3585     -0.00000
     10       9.1188      0.00000
     11      10.0636      0.00000
     12      11.5600      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5283      1.00000
      2      -9.1811      1.00000
      3      -7.1878      1.00000
      4      -4.3506      1.00000
      5      -1.0746      1.00000
      6       2.8714     -0.01121
      7       5.2153     -0.00000
      8       7.1844     -0.00000
      9       7.3585     -0.00000
     10       9.1188      0.00000
     11      10.0636      0.00000
     12      11.5600      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5283      1.00000
      2      -9.1811      1.00000
      3      -7.1878      1.00000
      4      -4.3506      1.00000
      5      -1.0746      1.00000
      6       2.8714     -0.01121
      7       5.2153     -0.00000
      8       7.1844     -0.00000
      9       7.3585     -0.00000
     10       9.1188      0.00000
     11      10.0636      0.00000
     12      11.5600      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4861      1.00000
      2      -8.1345      1.00000
      3      -6.1350      1.00000
      4      -3.2843      1.00000
      5      -0.0406      1.00000
      6       3.7405     -0.00000
      7       5.3972     -0.00000
      8       6.2535     -0.00000
      9       6.7355     -0.00000
     10       8.0972     -0.00000
     11       8.2435      0.00000
     12       8.6174      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4861      1.00000
      2      -8.1345      1.00000
      3      -6.1350      1.00000
      4      -3.2843      1.00000
      5      -0.0406      1.00000
      6       3.7405     -0.00000
      7       5.3972     -0.00000
      8       6.2535     -0.00000
      9       6.7355     -0.00000
     10       8.0972     -0.00000
     11       8.2435      0.00000
     12       8.6174      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4861      1.00000
      2      -8.1345      1.00000
      3      -6.1350      1.00000
      4      -3.2843      1.00000
      5      -0.0406      1.00000
      6       3.7405     -0.00000
      7       5.3972     -0.00000
      8       6.2535     -0.00000
      9       6.7355     -0.00000
     10       8.0972     -0.00000
     11       8.2435      0.00000
     12       8.6174      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0245      1.00000
      2      -6.6663      1.00000
      3      -4.6613      1.00000
      4      -1.8173      1.00000
      5       1.2049      1.00000
      6       2.2014      1.00149
      7       3.4613     -0.00000
      8       5.2254     -0.00000
      9       5.3955     -0.00000
     10       7.3801     -0.00000
     11       7.8705     -0.00000
     12      10.4005      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0245      1.00000
      2      -6.6663      1.00000
      3      -4.6613      1.00000
      4      -1.8173      1.00000
      5       1.2049      1.00000
      6       2.2014      1.00149
      7       3.4613     -0.00000
      8       5.2254     -0.00000
      9       5.3955     -0.00000
     10       7.3801     -0.00000
     11       7.8705     -0.00000
     12      10.4021      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0245      1.00000
      2      -6.6663      1.00000
      3      -4.6613      1.00000
      4      -1.8173      1.00000
      5       1.2049      1.00000
      6       2.2014      1.00149
      7       3.4613     -0.00000
      8       5.2254     -0.00000
      9       5.3955     -0.00000
     10       7.3801     -0.00000
     11       7.8705     -0.00000
     12      10.3961      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1397      1.00000
      2      -4.7763      1.00000
      3      -2.7873      1.00000
      4      -1.1807      1.00000
      5      -0.2085      1.00000
      6       0.7311      1.00000
      7       2.3917      1.02787
      8       3.3816     -0.00001
      9       5.0798     -0.00000
     10       6.8823     -0.00000
     11       7.8838     -0.00000
     12       9.9026      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1397      1.00000
      2      -4.7763      1.00000
      3      -2.7873      1.00000
      4      -1.1807      1.00000
      5      -0.2085      1.00000
      6       0.7311      1.00000
      7       2.3917      1.02787
      8       3.3816     -0.00001
      9       5.0798     -0.00000
     10       6.8823     -0.00000
     11       7.8838     -0.00000
     12       9.8969      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1397      1.00000
      2      -4.7763      1.00000
      3      -2.7873      1.00000
      4      -1.1807      1.00000
      5      -0.2085      1.00000
      6       0.7311      1.00000
      7       2.3917      1.02787
      8       3.3816     -0.00001
      9       5.0798     -0.00000
     10       6.8823     -0.00000
     11       7.8838     -0.00000
     12       9.9022      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8546      1.00000
      2      -3.8110      1.00000
      3      -2.5326      1.00000
      4      -2.4654      1.00000
      5      -0.8131      1.00000
      6       0.0511      1.00000
      7       2.3859      1.02653
      8       2.7468      0.27266
      9       5.2670     -0.00000
     10       5.7051     -0.00000
     11       8.4878      0.00000
     12       9.4072      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8546      1.00000
      2      -3.8110      1.00000
      3      -2.5326      1.00000
      4      -2.4654      1.00000
      5      -0.8131      1.00000
      6       0.0511      1.00000
      7       2.3859      1.02653
      8       2.7468      0.27267
      9       5.2670     -0.00000
     10       5.7051     -0.00000
     11       8.4878      0.00000
     12       9.4459      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8546      1.00000
      2      -3.8110      1.00000
      3      -2.5326      1.00000
      4      -2.4654      1.00000
      5      -0.8131      1.00000
      6       0.0511      1.00000
      7       2.3859      1.02653
      8       2.7468      0.27266
      9       5.2670     -0.00000
     10       5.7051     -0.00000
     11       8.4878      0.00000
     12       9.2496      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7366      1.00000
      2      -9.3902      1.00000
      3      -7.3982      1.00000
      4      -4.5647      1.00000
      5      -1.2836      1.00000
      6       2.6763      0.56499
      7       5.0445     -0.00000
      8       7.0337     -0.00000
      9       7.2124     -0.00000
     10      10.7409      0.00000
     11      10.8313      0.00000
     12      11.3958      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7366      1.00000
      2      -9.3902      1.00000
      3      -7.3982      1.00000
      4      -4.5647      1.00000
      5      -1.2836      1.00000
      6       2.6763      0.56499
      7       5.0445     -0.00000
      8       7.0337     -0.00000
      9       7.2124     -0.00000
     10      10.7409      0.00000
     11      10.8311      0.00000
     12      11.3943      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7366      1.00000
      2      -9.3902      1.00000
      3      -7.3982      1.00000
      4      -4.5647      1.00000
      5      -1.2836      1.00000
      6       2.6763      0.56500
      7       5.0445     -0.00000
      8       7.0337     -0.00000
      9       7.2124     -0.00000
     10      10.7409      0.00000
     11      10.8311      0.00000
     12      11.3939      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4332     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5435      0.00000
     12       9.5775      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4332     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5435      0.00000
     12       9.5775      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4332     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5435      0.00000
     12       9.5775      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4332     -0.00000
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      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5435      0.00000
     12       9.5775      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4332     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5435      0.00000
     12       9.5775      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9031      1.00000
      2      -8.5533      1.00000
      3      -6.5562      1.00000
      4      -3.7098      1.00000
      5      -0.4507      1.00000
      6       3.4332     -0.00000
      7       5.7000     -0.00000
      8       7.1744     -0.00000
      9       7.7350     -0.00000
     10       8.1552      0.00000
     11       8.5435      0.00000
     12       9.5775      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7598      1.00000
      6       3.6564     -0.00000
      7       4.7206     -0.00000
      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0106      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7598      1.00000
      6       3.6564     -0.00000
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      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0107      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7598      1.00000
      6       3.6564     -0.00000
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      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0106      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7598      1.00000
      6       3.6564     -0.00000
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      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0106      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7598      1.00000
      6       3.6564     -0.00000
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      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0106      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6514      1.00000
      2      -7.2959      1.00000
      3      -5.2924      1.00000
      4      -2.4385      1.00000
      5       0.7598      1.00000
      6       3.6564     -0.00000
      7       4.7206     -0.00000
      8       5.3380     -0.00000
      9       6.7241     -0.00000
     10       7.0939     -0.00000
     11       8.2263      0.00000
     12       9.0106      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8387      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46837
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6325     -0.00000
     12       8.8469      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8387      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46837
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6325     -0.00000
     12       8.8473      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8387      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
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      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6325     -0.00000
     12       8.8474      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8387      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
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      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6324     -0.00000
     12       8.8509      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8387      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46837
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6324     -0.00000
     12       8.8498      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9783      1.00000
      2      -5.6159      1.00000
      3      -3.6126      1.00000
      4      -0.8387      1.00000
      5       0.5415      1.00000
      6       1.9334      1.00000
      7       2.6981      0.46837
      8       3.9651     -0.00000
      9       6.0199     -0.00000
     10       6.6066     -0.00000
     11       7.6325     -0.00000
     12       8.8474      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
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      8       3.9096     -0.00000
      9       4.5056     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0383     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9096     -0.00000
      9       4.5056     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0383     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9096     -0.00000
      9       4.5056     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0383     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9096     -0.00000
      9       4.5056     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0383     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9096     -0.00000
      9       4.5056     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0383     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8809      1.00000
      2      -3.5212      1.00000
      3      -2.3759      1.00000
      4      -1.6550      1.00000
      5      -0.9211      1.00000
      6       0.9899      1.00000
      7       1.7123      1.00000
      8       3.9096     -0.00000
      9       4.5056     -0.00000
     10       6.7092     -0.00000
     11       7.1761     -0.00000
     12       8.0383     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8603      1.00000
      2      -7.5056      1.00000
      3      -5.5030      1.00000
      4      -2.6481      1.00000
      5       0.5711      1.00000
      6       4.2313     -0.00000
      7       5.7357     -0.00000
      8       6.1962     -0.00000
      9       6.8492     -0.00000
     10       7.1850     -0.00000
     11       7.3130     -0.00000
     12       8.7237      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8603      1.00000
      2      -7.5056      1.00000
      3      -5.5030      1.00000
      4      -2.6481      1.00000
      5       0.5711      1.00000
      6       4.2313     -0.00000
      7       5.7357     -0.00000
      8       6.1962     -0.00000
      9       6.8492     -0.00000
     10       7.1850     -0.00000
     11       7.3130     -0.00000
     12       8.7237      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8603      1.00000
      2      -7.5056      1.00000
      3      -5.5030      1.00000
      4      -2.6481      1.00000
      5       0.5711      1.00000
      6       4.2313     -0.00000
      7       5.7357     -0.00000
      8       6.1962     -0.00000
      9       6.8492     -0.00000
     10       7.1850     -0.00000
     11       7.3130     -0.00000
     12       8.7237      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0302      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13006
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0302      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13006
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0302      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13006
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0302      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13006
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0302      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13006
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0360      1.00000
      3      -4.0302      1.00000
      4      -1.1946      1.00000
      5       1.7885      1.00000
      6       2.7899      0.13006
      7       4.0322     -0.00000
      8       4.8221     -0.00000
      9       5.6966     -0.00000
     10       5.9434     -0.00000
     11       6.6271     -0.00000
     12       7.7847     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7689     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6460     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7689     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6461     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7689     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6471     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7689     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6469     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7689     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6474     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5110      1.00000
      2      -4.1458      1.00000
      3      -2.1636      1.00000
      4      -0.5655      1.00000
      5       0.3916      1.00000
      6       1.3304      1.00000
      7       2.9399     -0.03539
      8       3.7689     -0.00000
      9       4.4804     -0.00000
     10       5.4195     -0.00000
     11       6.1966     -0.00000
     12       7.6465     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2300      1.00000
      2      -3.1804      1.00000
      3      -1.9008      1.00000
      4      -1.8504      1.00000
      5      -0.2127      1.00000
      6       0.6721      1.00000
      7       2.8774     -0.01667
      8       3.1259     -0.00433
      9       4.3163     -0.00000
     10       5.6220     -0.00000
     11       5.9906     -0.00000
     12       6.4421     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2300      1.00000
      2      -3.1804      1.00000
      3      -1.9008      1.00000
      4      -1.8504      1.00000
      5      -0.2127      1.00000
      6       0.6721      1.00000
      7       2.8774     -0.01667
      8       3.1259     -0.00433
      9       4.3163     -0.00000
     10       5.6220     -0.00000
     11       5.9906     -0.00000
     12       6.4421     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2300      1.00000
      2      -3.1804      1.00000
      3      -1.9008      1.00000
      4      -1.8504      1.00000
      5      -0.2127      1.00000
      6       0.6721      1.00000
      7       2.8774     -0.01667
      8       3.1259     -0.00433
      9       4.3163     -0.00000
     10       5.6220     -0.00000
     11       5.9906     -0.00000
     12       6.4421     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7212      1.00000
      2      -4.3551      1.00000
      3      -2.3621      1.00000
      4       0.3174      1.00000
      5       1.5896      1.00000
      6       1.8892      1.00000
      7       3.0073     -0.02377
      8       3.2905     -0.00009
      9       4.0251     -0.00000
     10       4.8051     -0.00000
     11       5.6370     -0.00000
     12       7.2858     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7212      1.00000
      2      -4.3551      1.00000
      3      -2.3621      1.00000
      4       0.3174      1.00000
      5       1.5896      1.00000
      6       1.8892      1.00000
      7       3.0073     -0.02377
      8       3.2905     -0.00009
      9       4.0251     -0.00000
     10       4.8051     -0.00000
     11       5.6370     -0.00000
     12       7.2858     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7212      1.00000
      2      -4.3551      1.00000
      3      -2.3621      1.00000
      4       0.3174      1.00000
      5       1.5896      1.00000
      6       1.8892      1.00000
      7       3.0073     -0.02377
      8       3.2905     -0.00009
      9       4.0251     -0.00000
     10       4.8052     -0.00000
     11       5.6370     -0.00000
     12       7.2858     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2985      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2985      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2985      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2985      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2985      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -2.2693      1.00000
      3      -1.1318      1.00000
      4      -0.4480      1.00000
      5       0.2985      1.00000
      6       1.2578      1.00000
      7       2.1331      1.00029
      8       2.2826      1.00704
      9       3.5301     -0.00000
     10       4.8133     -0.00000
     11       5.4706     -0.00000
     12       5.7616     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3946      1.00000
      2      -1.3041      1.00000
      3      -1.3040      1.00000
      4      -0.0867      1.00000
      5      -0.0537      1.00000
      6      -0.0401      1.00000
      7       1.6709      1.00000
      8       1.6751      1.00000
      9       3.1515     -0.00265
     10       4.9050     -0.00000
     11       5.2581     -0.00000
     12       5.2811     -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
115.987 -61.951  -0.000  -0.102  -0.000  -0.000  -0.020   0.000
-61.951  33.090   0.000   0.045   0.000   0.000   0.012  -0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.102   0.045   0.000   1.684   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
 -0.020   0.012  -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      0.0014
    FORHF :  cpu time    265.8046: real time    267.7859
    FORNL :  cpu time      0.3684: real time      0.3734
    FORCOR:  cpu time      1.8763: real time      1.8873
    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
 -----------------------------------------------------------------------------------------------
   -.311E-06 -.251E-06 0.156E+03   0.410E-13 0.247E-13 -.155E+03   0.232E-06 0.249E-06 -.124E+01
   0.370E-05 -.155E-05 0.523E+02   -.142E-12 -.762E-13 -.522E+02   -.379E-05 0.159E-05 -.311E-02
   0.370E-05 -.198E-05 -.532E+02   0.144E-12 0.856E-13 0.530E+02   -.386E-05 0.203E-05 0.180E+00
   0.142E-05 -.683E-06 -.156E+03   -.423E-13 -.293E-13 0.154E+03   -.152E-05 0.418E-06 0.107E+01
 -----------------------------------------------------------------------------------------------
   0.947E-05 -.438E-05 0.100E-01   0.721E-15 0.484E-14 0.000E+00   -.894E-05 0.429E-05 0.628E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.042473
      1.42873      0.82488      2.33311         0.000000      0.000000      0.107059
      2.85746      1.64976      4.63669         0.000000      0.000000     -0.023279
      0.00000      0.00000      7.00177        -0.000000     -0.000000     -0.041308
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.017903


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94278699 eV

  energy  without entropy=      -10.93965553  energy(sigma->0) =      -10.94174317
 
 d Force = 0.1686755E-03[ 0.152E-03, 0.185E-03]  d Energy = 0.1763952E-03-0.772E-05
 d Force =-0.4657527E+00[-0.466E+00,-0.466E+00]  d Ewald  =-0.4657527E+00 0.135E-07


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


    POTLOK:  cpu time      1.8693: real time      1.8807


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.108E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3874
 eigenvalue spectrum of G is  4.3874


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


    WAVPRE:  cpu time      0.0054: real time      0.1590
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0542: real time      0.0545
    POTLOK:  cpu time      1.8675: real time      1.8793
    EDDIAG:  cpu time    322.4104: real time    325.0996
    CHARGE:  cpu time      0.2019: real time      0.2036
 writing wavefunctions
     LOOP+:  cpu time   3184.9839: real time   3212.4248


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


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2222: real time      1.2280
    TRIAL :  cpu time    322.5480: real time    325.2357
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.6250: real time    327.3269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3486012E-03  (-0.2695593E-03)
 number of electron      12.0000000 magnetization      -0.0000174
 augmentation part       -0.0011863 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -510.96881651
  -exchange      EXHF   =        26.50429424
  -V(xc)+E(xc)   XCENC  =       -66.88638814
  PAW double counting   =     81235.79189302   -81155.02693561
  entropy T*S    EENTRO =        -0.00333398
  eigenvalues    EBANDS =       -34.95797247
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94243058 eV

  energy without entropy =      -10.93909660  energy(sigma->0) =      -10.94131925
  exchange ACFDT corr.  =        -0.00440451  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2205: real time      1.2263
    TRIAL :  cpu time    322.5034: real time    325.1861
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.5722: real time    327.2683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2148780E-03  (-0.2031219E-03)
 number of electron      12.0000000 magnetization      -0.0000173
 augmentation part       -0.0011828 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -511.12387587
  -exchange      EXHF   =        26.50540721
  -V(xc)+E(xc)   XCENC  =       -66.88603878
  PAW double counting   =     81238.31592899   -81157.55099459
  entropy T*S    EENTRO =        -0.00335085
  eigenvalues    EBANDS =       -34.80454302
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94264546 eV

  energy without entropy =      -10.93929461  energy(sigma->0) =      -10.94152851
  exchange ACFDT corr.  =        -0.00442900  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2248: real time      1.2303
    TRIAL :  cpu time    322.2989: real time    324.9563
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.3716: real time    327.0422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633860E-03  (-0.1370667E-03)
 number of electron      12.0000000 magnetization      -0.0000171
 augmentation part       -0.0011780 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -511.22394763
  -exchange      EXHF   =        26.50630067
  -V(xc)+E(xc)   XCENC  =       -66.88576215
  PAW double counting   =     81240.61373615   -81159.84886010
  entropy T*S    EENTRO =        -0.00335180
  eigenvalues    EBANDS =       -34.70572950
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94280884 eV

  energy without entropy =      -10.93945705  energy(sigma->0) =      -10.94169158
  exchange ACFDT corr.  =        -0.00444197  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2269: real time      1.2325
    TRIAL :  cpu time    322.1243: real time    324.7577
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    324.1995: real time    326.8459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1129044E-03  (-0.8427997E-04)
 number of electron      12.0000000 magnetization      -0.0000168
 augmentation part       -0.0011728 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -511.21337599
  -exchange      EXHF   =        26.50654583
  -V(xc)+E(xc)   XCENC  =       -66.88569781
  PAW double counting   =     81241.24233058   -81160.47740059
  entropy T*S    EENTRO =        -0.00334649
  eigenvalues    EBANDS =       -34.71677654
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94292175 eV

  energy without entropy =      -10.93957526  energy(sigma->0) =      -10.94180625
  exchange ACFDT corr.  =        -0.00444072  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2261: real time      1.2317
    TRIAL :  cpu time    321.6509: real time    324.3111
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2023: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    323.7255: real time    326.3988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6854869E-04  (-0.4855201E-04)
 number of electron      12.0000000 magnetization      -0.0000165
 augmentation part       -0.0011682 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -511.15839971
  -exchange      EXHF   =        26.50644591
  -V(xc)+E(xc)   XCENC  =       -66.88574498
  PAW double counting   =     81241.68763117   -81160.92267751
  entropy T*S    EENTRO =        -0.00334513
  eigenvalues    EBANDS =       -34.77170327
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94299030 eV

  energy without entropy =      -10.93964517  energy(sigma->0) =      -10.94187526
  exchange ACFDT corr.  =        -0.00443381  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2209: real time      1.2265
    TRIAL :  cpu time    322.0985: real time    324.7487
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.1681: real time    326.8314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4003056E-04  (-0.3047281E-04)
 number of electron      12.0000000 magnetization      -0.0000163
 augmentation part       -0.0011647 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -511.13043432
  -exchange      EXHF   =        26.50639389
  -V(xc)+E(xc)   XCENC  =       -66.88576918
  PAW double counting   =     81242.61038443   -81161.84542376
  entropy T*S    EENTRO =        -0.00334919
  eigenvalues    EBANDS =       -34.79964083
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94303033 eV

  energy without entropy =      -10.93968114  energy(sigma->0) =      -10.94191393
  exchange ACFDT corr.  =        -0.00443171  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6486
    SETDIJ:  cpu time      1.2205: real time      1.2259
    TRIAL :  cpu time    322.2589: real time    324.9084
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2018: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.3277: real time    326.9899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2601926E-04  (-0.2019507E-04)
 number of electron      12.0000000 magnetization      -0.0000160
 augmentation part       -0.0011620 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -511.14026846
  -exchange      EXHF   =        26.50647546
  -V(xc)+E(xc)   XCENC  =       -66.88574360
  PAW double counting   =     81243.63895306   -81162.87396562
  entropy T*S    EENTRO =        -0.00335447
  eigenvalues    EBANDS =       -34.78996259
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94305635 eV

  energy without entropy =      -10.93970187  energy(sigma->0) =      -10.94193819
  exchange ACFDT corr.  =        -0.00443545  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2287: real time      1.2344
    TRIAL :  cpu time    321.6045: real time    324.2631
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    323.6811: real time    326.3530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1707526E-04  (-0.1288365E-04)
 number of electron      12.0000000 magnetization      -0.0000157
 augmentation part       -0.0011594 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -511.16009983
  -exchange      EXHF   =        26.50658241
  -V(xc)+E(xc)   XCENC  =       -66.88570682
  PAW double counting   =     81244.54217870   -81163.77715957
  entropy T*S    EENTRO =        -0.00335763
  eigenvalues    EBANDS =       -34.77031841
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94307342 eV

  energy without entropy =      -10.93971579  energy(sigma->0) =      -10.94195421
  exchange ACFDT corr.  =        -0.00444068  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6480
    SETDIJ:  cpu time      1.2201: real time      1.2256
    TRIAL :  cpu time    322.1155: real time    324.7737
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2023: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    324.1842: real time    326.8556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123904E-04  (-0.9095874E-05)
 number of electron      12.0000000 magnetization      -0.0000154
 augmentation part       -0.0011568 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -511.16756523
  -exchange      EXHF   =        26.50662916
  -V(xc)+E(xc)   XCENC  =       -66.88569043
  PAW double counting   =     81245.72664477   -81164.96162281
  entropy T*S    EENTRO =        -0.00335862
  eigenvalues    EBANDS =       -34.76292705
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94308466 eV

  energy without entropy =      -10.93972604  energy(sigma->0) =      -10.94196512
  exchange ACFDT corr.  =        -0.00444437  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6477
    SETDIJ:  cpu time      1.2212: real time      1.2269
    TRIAL :  cpu time    322.5290: real time    325.1920
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.1198: real time    324.8155
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    646.7178: real time    652.0894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8006144E-05  (-0.6051871E-05)
 number of electron      12.0000000 magnetization      -0.0000151
 augmentation part       -0.0011543 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.69537142
  -Hartree energ DENC   =      -511.16188018
  -exchange      EXHF   =        26.50660362
  -V(xc)+E(xc)   XCENC  =       -66.88569452
  PAW double counting   =     81247.11202693   -81166.34701852
  entropy T*S    EENTRO =        -0.00335914
  eigenvalues    EBANDS =       -34.76859075
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94309267 eV

  energy without entropy =      -10.93973353  energy(sigma->0) =      -10.94197295
  exchange ACFDT corr.  =        -0.00444574  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9692


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4485       2 -70.3674       3 -70.3734       4 -70.4580
 
 
 
 E-fermi :   2.6934     XC(G=0):  -4.7768     alpha+bet : -8.1680

 Fermi energy:         2.6933544896

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3642      1.00000
      2     -10.0141      1.00000
      3      -8.0302      1.00000
      4      -5.2014      1.00000
      5      -1.9098      1.00000
      6       2.0783      1.00006
      7       4.5165     -0.00000
      8       6.5215     -0.00000
      9       6.7175     -0.00000
     10      10.8512      0.00000
     11      10.8588      0.00000
     12      15.5362      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1560      1.00000
      2      -9.8051      1.00000
      3      -7.8198      1.00000
      4      -4.9866      1.00000
      5      -1.6994      1.00000
      6       2.2855      1.00680
      7       4.6943     -0.00000
      8       6.6948     -0.00000
      9       6.8867     -0.00000
     10      10.9649      0.00000
     11      11.0113      0.00000
     12      12.6204      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1560      1.00000
      2      -9.8051      1.00000
      3      -7.8198      1.00000
      4      -4.9866      1.00000
      5      -1.6994      1.00000
      6       2.2855      1.00680
      7       4.6943     -0.00000
      8       6.6948     -0.00000
      9       6.8867     -0.00000
     10      10.9649      0.00000
     11      11.0113      0.00000
     12      12.6204      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1560      1.00000
      2      -9.8051      1.00000
      3      -7.8198      1.00000
      4      -4.9866      1.00000
      5      -1.6994      1.00000
      6       2.2855      1.00680
      7       4.6943     -0.00000
      8       6.6948     -0.00000
      9       6.8867     -0.00000
     10      10.9649      0.00000
     11      11.0113      0.00000
     12      12.6204      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5312      1.00000
      2      -9.1779      1.00000
      3      -7.1887      1.00000
      4      -4.3438      1.00000
      5      -1.0712      1.00000
      6       2.8826     -0.01746
      7       5.2156     -0.00000
      8       7.1843     -0.00000
      9       7.3592     -0.00000
     10       9.1155      0.00000
     11      10.0666      0.00000
     12      11.5494      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5312      1.00000
      2      -9.1779      1.00000
      3      -7.1887      1.00000
      4      -4.3438      1.00000
      5      -1.0712      1.00000
      6       2.8826     -0.01746
      7       5.2156     -0.00000
      8       7.1843     -0.00000
      9       7.3592     -0.00000
     10       9.1155      0.00000
     11      10.0666      0.00000
     12      11.5484      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5312      1.00000
      2      -9.1779      1.00000
      3      -7.1887      1.00000
      4      -4.3438      1.00000
      5      -1.0712      1.00000
      6       2.8826     -0.01746
      7       5.2156     -0.00000
      8       7.1843     -0.00000
      9       7.3592     -0.00000
     10       9.1155      0.00000
     11      10.0666      0.00000
     12      11.5484      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4892      1.00000
      2      -8.1313      1.00000
      3      -6.1361      1.00000
      4      -3.2777      1.00000
      5      -0.0377      1.00000
      6       3.7489     -0.00000
      7       5.3955     -0.00000
      8       6.2518     -0.00000
      9       6.7391     -0.00000
     10       8.0967     -0.00000
     11       8.2428      0.00000
     12       8.6181      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4892      1.00000
      2      -8.1313      1.00000
      3      -6.1361      1.00000
      4      -3.2777      1.00000
      5      -0.0377      1.00000
      6       3.7489     -0.00000
      7       5.3955     -0.00000
      8       6.2518     -0.00000
      9       6.7391     -0.00000
     10       8.0967     -0.00000
     11       8.2428      0.00000
     12       8.6181      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4892      1.00000
      2      -8.1313      1.00000
      3      -6.1361      1.00000
      4      -3.2777      1.00000
      5      -0.0377      1.00000
      6       3.7489     -0.00000
      7       5.3955     -0.00000
      8       6.2518     -0.00000
      9       6.7391     -0.00000
     10       8.0967     -0.00000
     11       8.2428      0.00000
     12       8.6181      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6632      1.00000
      3      -4.6626      1.00000
      4      -1.8110      1.00000
      5       1.2063      1.00000
      6       2.1981      1.00126
      7       3.4642     -0.00000
      8       5.2277     -0.00000
      9       5.4005     -0.00000
     10       7.3799     -0.00000
     11       7.8761     -0.00000
     12      10.3978      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6632      1.00000
      3      -4.6626      1.00000
      4      -1.8110      1.00000
      5       1.2063      1.00000
      6       2.1981      1.00126
      7       3.4642     -0.00000
      8       5.2277     -0.00000
      9       5.4005     -0.00000
     10       7.3799     -0.00000
     11       7.8761     -0.00000
     12      10.3981      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6632      1.00000
      3      -4.6626      1.00000
      4      -1.8110      1.00000
      5       1.2063      1.00000
      6       2.1981      1.00126
      7       3.4642     -0.00000
      8       5.2277     -0.00000
      9       5.4005     -0.00000
     10       7.3799     -0.00000
     11       7.8761     -0.00000
     12      10.3992      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1433      1.00000
      2      -4.7733      1.00000
      3      -2.7887      1.00000
      4      -1.1846      1.00000
      5      -0.2040      1.00000
      6       0.7347      1.00000
      7       2.3907      1.02690
      8       3.3839     -0.00001
      9       5.0859     -0.00000
     10       6.8906     -0.00000
     11       7.8864     -0.00000
     12       9.8995      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1433      1.00000
      2      -4.7733      1.00000
      3      -2.7887      1.00000
      4      -1.1846      1.00000
      5      -0.2040      1.00000
      6       0.7347      1.00000
      7       2.3907      1.02690
      8       3.3839     -0.00001
      9       5.0859     -0.00000
     10       6.8906     -0.00000
     11       7.8864     -0.00000
     12       9.8985      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1433      1.00000
      2      -4.7733      1.00000
      3      -2.7887      1.00000
      4      -1.1846      1.00000
      5      -0.2040      1.00000
      6       0.7347      1.00000
      7       2.3907      1.02690
      8       3.3839     -0.00001
      9       5.0859     -0.00000
     10       6.8906     -0.00000
     11       7.8864     -0.00000
     12       9.8964      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8579      1.00000
      2      -3.8157      1.00000
      3      -2.5292      1.00000
      4      -2.4632      1.00000
      5      -0.8145      1.00000
      6       0.0495      1.00000
      7       2.3909      1.02699
      8       2.7541      0.26038
      9       5.2687     -0.00000
     10       5.7087     -0.00000
     11       8.4955      0.00000
     12       9.5609      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8579      1.00000
      2      -3.8157      1.00000
      3      -2.5292      1.00000
      4      -2.4632      1.00000
      5      -0.8145      1.00000
      6       0.0495      1.00000
      7       2.3909      1.02699
      8       2.7541      0.26038
      9       5.2687     -0.00000
     10       5.7087     -0.00000
     11       8.4955      0.00000
     12       9.6393      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8579      1.00000
      2      -3.8157      1.00000
      3      -2.5292      1.00000
      4      -2.4632      1.00000
      5      -0.8145      1.00000
      6       0.0495      1.00000
      7       2.3909      1.02699
      8       2.7541      0.26038
      9       5.2687     -0.00000
     10       5.7087     -0.00000
     11       8.4955      0.00000
     12       9.2342      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7395      1.00000
      2      -9.3870      1.00000
      3      -7.3991      1.00000
      4      -4.5578      1.00000
      5      -1.2801      1.00000
      6       2.6879      0.53039
      7       5.0449     -0.00000
      8       7.0338     -0.00000
      9       7.2132     -0.00000
     10      10.7378      0.00000
     11      10.8264      0.00000
     12      11.3978      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7395      1.00000
      2      -9.3870      1.00000
      3      -7.3991      1.00000
      4      -4.5578      1.00000
      5      -1.2801      1.00000
      6       2.6879      0.53039
      7       5.0449     -0.00000
      8       7.0338     -0.00000
      9       7.2132     -0.00000
     10      10.7378      0.00000
     11      10.8262      0.00000
     12      11.3954      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7395      1.00000
      2      -9.3870      1.00000
      3      -7.3991      1.00000
      4      -4.5578      1.00000
      5      -1.2801      1.00000
      6       2.6879      0.53039
      7       5.0449     -0.00000
      8       7.0338     -0.00000
      9       7.2132     -0.00000
     10      10.7378      0.00000
     11      10.8262      0.00000
     12      11.3955      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5501      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4433     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5457      0.00000
     12       9.5816      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5501      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4433     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5456      0.00000
     12       9.5914      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5501      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4433     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5456      0.00000
     12       9.5784      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5501      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4433     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5457      0.00000
     12       9.5826      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5501      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4433     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5456      0.00000
     12       9.5822      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5501      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4433     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5460      0.00000
     12       9.6692      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.2928      1.00000
      3      -5.2936      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7259     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0034      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.2928      1.00000
      3      -5.2936      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7259     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0035      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.2928      1.00000
      3      -5.2936      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7259     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0034      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.2928      1.00000
      3      -5.2936      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7259     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0034      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.2928      1.00000
      3      -5.2936      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7259     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0034      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.2928      1.00000
      3      -5.2936      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7259     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0034      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47067
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.9099      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47067
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.9106      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47067
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.9107      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47067
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.9108      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47067
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.9106      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47067
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.9108      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8635      1.00000
      2      -7.5025      1.00000
      3      -5.5041      1.00000
      4      -2.6416      1.00000
      5       0.5738      1.00000
      6       4.2381     -0.00000
      7       5.7335     -0.00000
      8       6.1932     -0.00000
      9       6.8473     -0.00000
     10       7.1873     -0.00000
     11       7.3171     -0.00000
     12       8.7226      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8635      1.00000
      2      -7.5025      1.00000
      3      -5.5041      1.00000
      4      -2.6416      1.00000
      5       0.5738      1.00000
      6       4.2381     -0.00000
      7       5.7335     -0.00000
      8       6.1932     -0.00000
      9       6.8473     -0.00000
     10       7.1873     -0.00000
     11       7.3171     -0.00000
     12       8.7226      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8635      1.00000
      2      -7.5025      1.00000
      3      -5.5041      1.00000
      4      -2.6416      1.00000
      5       0.5738      1.00000
      6       4.2381     -0.00000
      7       5.7335     -0.00000
      8       6.1932     -0.00000
      9       6.8473     -0.00000
     10       7.1873     -0.00000
     11       7.3171     -0.00000
     12       8.7226      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15215
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7833     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15215
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7833     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15215
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7833     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15215
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7833     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15215
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7833     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15215
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7833     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4791     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6439     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4791     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6431     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4791     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6422     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4791     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6422     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4791     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6430     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4791     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6420     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2333      1.00000
      2      -3.1852      1.00000
      3      -1.8974      1.00000
      4      -1.8482      1.00000
      5      -0.2141      1.00000
      6       0.6705      1.00000
      7       2.8823     -0.01799
      8       3.1301     -0.00432
      9       4.3159     -0.00000
     10       5.6240     -0.00000
     11       5.9917     -0.00000
     12       6.4467     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2333      1.00000
      2      -3.1852      1.00000
      3      -1.8974      1.00000
      4      -1.8482      1.00000
      5      -0.2141      1.00000
      6       0.6705      1.00000
      7       2.8823     -0.01799
      8       3.1301     -0.00432
      9       4.3159     -0.00000
     10       5.6240     -0.00000
     11       5.9917     -0.00000
     12       6.4467     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2333      1.00000
      2      -3.1852      1.00000
      3      -1.8974      1.00000
      4      -1.8482      1.00000
      5      -0.2141      1.00000
      6       0.6705      1.00000
      7       2.8823     -0.01799
      8       3.1301     -0.00432
      9       4.3159     -0.00000
     10       5.6240     -0.00000
     11       5.9917     -0.00000
     12       6.4467     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7249      1.00000
      2      -4.3521      1.00000
      3      -2.3635      1.00000
      4       0.3224      1.00000
      5       1.5866      1.00000
      6       1.8851      1.00000
      7       3.0087     -0.02426
      8       3.2935     -0.00009
      9       4.0275     -0.00000
     10       4.8040     -0.00000
     11       5.6357     -0.00000
     12       7.2934     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7249      1.00000
      2      -4.3521      1.00000
      3      -2.3635      1.00000
      4       0.3224      1.00000
      5       1.5866      1.00000
      6       1.8851      1.00000
      7       3.0087     -0.02426
      8       3.2935     -0.00009
      9       4.0275     -0.00000
     10       4.8040     -0.00000
     11       5.6357     -0.00000
     12       7.2934     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7249      1.00000
      2      -4.3521      1.00000
      3      -2.3635      1.00000
      4       0.3224      1.00000
      5       1.5866      1.00000
      6       1.8851      1.00000
      7       3.0087     -0.02426
      8       3.2935     -0.00009
      9       4.0275     -0.00000
     10       4.8040     -0.00000
     11       5.6357     -0.00000
     12       7.2934     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6279      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00697
      9       3.5342     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6279      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00697
      9       3.5342     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6279      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00697
      9       3.5342     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6279      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00697
      9       3.5342     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6279      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00697
      9       3.5341     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6279      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00697
      9       3.5342     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3972      1.00000
      2      -1.3089      1.00000
      3      -1.3089      1.00000
      4      -0.0852      1.00000
      5      -0.0516      1.00000
      6      -0.0355      1.00000
      7       1.6701      1.00000
      8       1.6729      1.00000
      9       3.1503     -0.00290
     10       4.9085     -0.00000
     11       5.2659     -0.00000
     12       5.2882     -0.00000
 Fermi energy:         2.6933544896

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3642      1.00000
      2     -10.0141      1.00000
      3      -8.0302      1.00000
      4      -5.2014      1.00000
      5      -1.9098      1.00000
      6       2.0782      1.00006
      7       4.5165     -0.00000
      8       6.5215     -0.00000
      9       6.7175     -0.00000
     10      10.8512      0.00000
     11      10.8588      0.00000
     12      15.5324      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1560      1.00000
      2      -9.8052      1.00000
      3      -7.8199      1.00000
      4      -4.9866      1.00000
      5      -1.6995      1.00000
      6       2.2855      1.00680
      7       4.6943     -0.00000
      8       6.6948     -0.00000
      9       6.8867     -0.00000
     10      10.9649      0.00000
     11      11.0113      0.00000
     12      12.6204      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1560      1.00000
      2      -9.8052      1.00000
      3      -7.8199      1.00000
      4      -4.9866      1.00000
      5      -1.6995      1.00000
      6       2.2855      1.00680
      7       4.6943     -0.00000
      8       6.6948     -0.00000
      9       6.8867     -0.00000
     10      10.9649      0.00000
     11      11.0113      0.00000
     12      12.6204      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1560      1.00000
      2      -9.8052      1.00000
      3      -7.8199      1.00000
      4      -4.9866      1.00000
      5      -1.6995      1.00000
      6       2.2855      1.00680
      7       4.6943     -0.00000
      8       6.6948     -0.00000
      9       6.8867     -0.00000
     10      10.9649      0.00000
     11      11.0113      0.00000
     12      12.6204      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.1779      1.00000
      3      -7.1887      1.00000
      4      -4.3438      1.00000
      5      -1.0712      1.00000
      6       2.8826     -0.01744
      7       5.2156     -0.00000
      8       7.1843     -0.00000
      9       7.3591     -0.00000
     10       9.1155      0.00000
     11      10.0666      0.00000
     12      11.5482      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.1779      1.00000
      3      -7.1887      1.00000
      4      -4.3438      1.00000
      5      -1.0712      1.00000
      6       2.8826     -0.01744
      7       5.2156     -0.00000
      8       7.1843     -0.00000
      9       7.3592     -0.00000
     10       9.1155      0.00000
     11      10.0666      0.00000
     12      11.5482      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.1779      1.00000
      3      -7.1887      1.00000
      4      -4.3438      1.00000
      5      -1.0712      1.00000
      6       2.8826     -0.01744
      7       5.2156     -0.00000
      8       7.1843     -0.00000
      9       7.3591     -0.00000
     10       9.1155      0.00000
     11      10.0666      0.00000
     12      11.5482      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4893      1.00000
      2      -8.1313      1.00000
      3      -6.1361      1.00000
      4      -3.2777      1.00000
      5      -0.0377      1.00000
      6       3.7488     -0.00000
      7       5.3955     -0.00000
      8       6.2518     -0.00000
      9       6.7391     -0.00000
     10       8.0967     -0.00000
     11       8.2428      0.00000
     12       8.6181      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4893      1.00000
      2      -8.1313      1.00000
      3      -6.1361      1.00000
      4      -3.2777      1.00000
      5      -0.0377      1.00000
      6       3.7488     -0.00000
      7       5.3955     -0.00000
      8       6.2518     -0.00000
      9       6.7391     -0.00000
     10       8.0967     -0.00000
     11       8.2428      0.00000
     12       8.6181      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4893      1.00000
      2      -8.1313      1.00000
      3      -6.1361      1.00000
      4      -3.2777      1.00000
      5      -0.0377      1.00000
      6       3.7488     -0.00000
      7       5.3955     -0.00000
      8       6.2518     -0.00000
      9       6.7391     -0.00000
     10       8.0967     -0.00000
     11       8.2428      0.00000
     12       8.6181      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6633      1.00000
      3      -4.6626      1.00000
      4      -1.8110      1.00000
      5       1.2063      1.00000
      6       2.1981      1.00126
      7       3.4642     -0.00000
      8       5.2277     -0.00000
      9       5.4005     -0.00000
     10       7.3799     -0.00000
     11       7.8761     -0.00000
     12      10.3945      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6633      1.00000
      3      -4.6626      1.00000
      4      -1.8110      1.00000
      5       1.2063      1.00000
      6       2.1981      1.00126
      7       3.4642     -0.00000
      8       5.2277     -0.00000
      9       5.4005     -0.00000
     10       7.3799     -0.00000
     11       7.8761     -0.00000
     12      10.3979      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6633      1.00000
      3      -4.6626      1.00000
      4      -1.8110      1.00000
      5       1.2063      1.00000
      6       2.1981      1.00126
      7       3.4642     -0.00000
      8       5.2277     -0.00000
      9       5.4005     -0.00000
     10       7.3799     -0.00000
     11       7.8761     -0.00000
     12      10.3853      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1433      1.00000
      2      -4.7733      1.00000
      3      -2.7887      1.00000
      4      -1.1846      1.00000
      5      -0.2040      1.00000
      6       0.7347      1.00000
      7       2.3907      1.02690
      8       3.3839     -0.00001
      9       5.0859     -0.00000
     10       6.8905     -0.00000
     11       7.8864     -0.00000
     12       9.8985      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1433      1.00000
      2      -4.7733      1.00000
      3      -2.7887      1.00000
      4      -1.1846      1.00000
      5      -0.2040      1.00000
      6       0.7347      1.00000
      7       2.3907      1.02690
      8       3.3839     -0.00001
      9       5.0859     -0.00000
     10       6.8905     -0.00000
     11       7.8864     -0.00000
     12       9.8875      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1433      1.00000
      2      -4.7733      1.00000
      3      -2.7887      1.00000
      4      -1.1846      1.00000
      5      -0.2040      1.00000
      6       0.7347      1.00000
      7       2.3907      1.02690
      8       3.3839     -0.00001
      9       5.0859     -0.00000
     10       6.8905     -0.00000
     11       7.8864     -0.00000
     12       9.8977      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8580      1.00000
      2      -3.8157      1.00000
      3      -2.5292      1.00000
      4      -2.4632      1.00000
      5      -0.8145      1.00000
      6       0.0495      1.00000
      7       2.3909      1.02699
      8       2.7541      0.26042
      9       5.2686     -0.00000
     10       5.7087     -0.00000
     11       8.4955      0.00000
     12       9.3236      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8580      1.00000
      2      -3.8157      1.00000
      3      -2.5292      1.00000
      4      -2.4632      1.00000
      5      -0.8145      1.00000
      6       0.0495      1.00000
      7       2.3909      1.02699
      8       2.7541      0.26042
      9       5.2686     -0.00000
     10       5.7087     -0.00000
     11       8.4955      0.00000
     12       9.3956      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8580      1.00000
      2      -3.8157      1.00000
      3      -2.5292      1.00000
      4      -2.4632      1.00000
      5      -0.8145      1.00000
      6       0.0495      1.00000
      7       2.3909      1.02699
      8       2.7541      0.26040
      9       5.2686     -0.00000
     10       5.7087     -0.00000
     11       8.4955      0.00000
     12       9.1579      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7395      1.00000
      2      -9.3870      1.00000
      3      -7.3991      1.00000
      4      -4.5578      1.00000
      5      -1.2801      1.00000
      6       2.6879      0.53050
      7       5.0448     -0.00000
      8       7.0338     -0.00000
      9       7.2132     -0.00000
     10      10.7378      0.00000
     11      10.8266      0.00000
     12      11.3991      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7395      1.00000
      2      -9.3870      1.00000
      3      -7.3991      1.00000
      4      -4.5578      1.00000
      5      -1.2801      1.00000
      6       2.6879      0.53050
      7       5.0448     -0.00000
      8       7.0338     -0.00000
      9       7.2132     -0.00000
     10      10.7378      0.00000
     11      10.8264      0.00000
     12      11.3977      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7395      1.00000
      2      -9.3870      1.00000
      3      -7.3991      1.00000
      4      -4.5578      1.00000
      5      -1.2801      1.00000
      6       2.6879      0.53050
      7       5.0448     -0.00000
      8       7.0338     -0.00000
      9       7.2131     -0.00000
     10      10.7378      0.00000
     11      10.8264      0.00000
     12      11.3975      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5502      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4432     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5456      0.00000
     12       9.5745      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5502      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4432     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5456      0.00000
     12       9.5745      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5502      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4432     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5456      0.00000
     12       9.5745      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5502      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4432     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5456      0.00000
     12       9.5745      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5502      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4432     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5456      0.00000
     12       9.5745      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9062      1.00000
      2      -8.5502      1.00000
      3      -6.5572      1.00000
      4      -3.7031      1.00000
      5      -0.4476      1.00000
      6       3.4432     -0.00000
      7       5.7002     -0.00000
      8       7.1709     -0.00000
      9       7.7350     -0.00000
     10       8.1558      0.00000
     11       8.5456      0.00000
     12       9.5745      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6547      1.00000
      2      -7.2928      1.00000
      3      -5.2937      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7258     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0023      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6547      1.00000
      2      -7.2928      1.00000
      3      -5.2936      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7258     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0024      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6547      1.00000
      2      -7.2928      1.00000
      3      -5.2937      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7258     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0023      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6547      1.00000
      2      -7.2928      1.00000
      3      -5.2937      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7258     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0023      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6547      1.00000
      2      -7.2928      1.00000
      3      -5.2936      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7258     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0023      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6547      1.00000
      2      -7.2928      1.00000
      3      -5.2937      1.00000
      4      -2.4321      1.00000
      5       0.7625      1.00000
      6       3.6540     -0.00000
      7       4.7258     -0.00000
      8       5.3428     -0.00000
      9       6.7232     -0.00000
     10       7.0929     -0.00000
     11       8.2229      0.00000
     12       9.0023      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47075
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.8023      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47075
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.8027      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47075
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.8029      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47075
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.8071      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47075
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.8059      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9818      1.00000
      2      -5.6129      1.00000
      3      -3.6140      1.00000
      4      -0.8331      1.00000
      5       0.5381      1.00000
      6       1.9353      1.00000
      7       2.7008      0.47075
      8       3.9636     -0.00000
      9       6.0263     -0.00000
     10       6.6131     -0.00000
     11       7.6311     -0.00000
     12       8.8029      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.5182      1.00000
      3      -2.3801      1.00000
      4      -1.6559      1.00000
      5      -0.9187      1.00000
      6       0.9894      1.00000
      7       1.7170      1.00000
      8       3.9154     -0.00000
      9       4.5083     -0.00000
     10       6.7112     -0.00000
     11       7.1753     -0.00000
     12       8.0428     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8635      1.00000
      2      -7.5025      1.00000
      3      -5.5042      1.00000
      4      -2.6417      1.00000
      5       0.5738      1.00000
      6       4.2381     -0.00000
      7       5.7335     -0.00000
      8       6.1932     -0.00000
      9       6.8473     -0.00000
     10       7.1873     -0.00000
     11       7.3171     -0.00000
     12       8.7226      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8635      1.00000
      2      -7.5025      1.00000
      3      -5.5042      1.00000
      4      -2.6417      1.00000
      5       0.5738      1.00000
      6       4.2381     -0.00000
      7       5.7335     -0.00000
      8       6.1932     -0.00000
      9       6.8473     -0.00000
     10       7.1873     -0.00000
     11       7.3171     -0.00000
     12       8.7226      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8635      1.00000
      2      -7.5025      1.00000
      3      -5.5042      1.00000
      4      -2.6417      1.00000
      5       0.5738      1.00000
      6       4.2381     -0.00000
      7       5.7335     -0.00000
      8       6.1932     -0.00000
      9       6.8473     -0.00000
     10       7.1873     -0.00000
     11       7.3171     -0.00000
     12       8.7226      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15219
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7832     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15219
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7832     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15219
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7832     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15219
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7832     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15219
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7832     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4007      1.00000
      2      -6.0329      1.00000
      3      -4.0315      1.00000
      4      -1.1884      1.00000
      5       1.7898      1.00000
      6       2.7865      0.15219
      7       4.0350     -0.00000
      8       4.8195     -0.00000
      9       5.6958     -0.00000
     10       5.9482     -0.00000
     11       6.6323     -0.00000
     12       7.7832     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4790     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6447     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4790     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6449     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4790     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6459     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4790     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6458     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4790     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6462     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5147      1.00000
      2      -4.1428      1.00000
      3      -2.1651      1.00000
      4      -0.5693      1.00000
      5       0.3960      1.00000
      6       1.3337      1.00000
      7       2.9389     -0.03546
      8       3.7694     -0.00000
      9       4.4790     -0.00000
     10       5.4232     -0.00000
     11       6.2005     -0.00000
     12       7.6452     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2333      1.00000
      2      -3.1852      1.00000
      3      -1.8974      1.00000
      4      -1.8482      1.00000
      5      -0.2142      1.00000
      6       0.6705      1.00000
      7       2.8823     -0.01798
      8       3.1301     -0.00432
      9       4.3158     -0.00000
     10       5.6240     -0.00000
     11       5.9917     -0.00000
     12       6.4466     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2333      1.00000
      2      -3.1852      1.00000
      3      -1.8974      1.00000
      4      -1.8482      1.00000
      5      -0.2142      1.00000
      6       0.6705      1.00000
      7       2.8823     -0.01798
      8       3.1301     -0.00432
      9       4.3158     -0.00000
     10       5.6240     -0.00000
     11       5.9917     -0.00000
     12       6.4466     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2333      1.00000
      2      -3.1852      1.00000
      3      -1.8974      1.00000
      4      -1.8482      1.00000
      5      -0.2142      1.00000
      6       0.6705      1.00000
      7       2.8823     -0.01798
      8       3.1301     -0.00432
      9       4.3158     -0.00000
     10       5.6240     -0.00000
     11       5.9917     -0.00000
     12       6.4466     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7249      1.00000
      2      -4.3521      1.00000
      3      -2.3635      1.00000
      4       0.3224      1.00000
      5       1.5866      1.00000
      6       1.8851      1.00000
      7       3.0087     -0.02426
      8       3.2935     -0.00009
      9       4.0275     -0.00000
     10       4.8040     -0.00000
     11       5.6357     -0.00000
     12       7.2934     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7249      1.00000
      2      -4.3521      1.00000
      3      -2.3635      1.00000
      4       0.3224      1.00000
      5       1.5866      1.00000
      6       1.8851      1.00000
      7       3.0087     -0.02426
      8       3.2935     -0.00009
      9       4.0275     -0.00000
     10       4.8040     -0.00000
     11       5.6357     -0.00000
     12       7.2934     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7249      1.00000
      2      -4.3521      1.00000
      3      -2.3635      1.00000
      4       0.3224      1.00000
      5       1.5866      1.00000
      6       1.8851      1.00000
      7       3.0087     -0.02426
      8       3.2935     -0.00009
      9       4.0275     -0.00000
     10       4.8040     -0.00000
     11       5.6357     -0.00000
     12       7.2934     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00696
      9       3.5341     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00696
      9       3.5341     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00696
      9       3.5341     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00696
      9       3.5341     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00696
      9       3.5341     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2664      1.00000
      3      -1.1359      1.00000
      4      -0.4490      1.00000
      5       0.3010      1.00000
      6       1.2539      1.00000
      7       2.1324      1.00026
      8       2.2857      1.00696
      9       3.5341     -0.00000
     10       4.8130     -0.00000
     11       5.4756     -0.00000
     12       5.7640     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3972      1.00000
      2      -1.3089      1.00000
      3      -1.3089      1.00000
      4      -0.0852      1.00000
      5      -0.0516      1.00000
      6      -0.0355      1.00000
      7       1.6701      1.00000
      8       1.6729      1.00000
      9       3.1503     -0.00290
     10       4.9085     -0.00000
     11       5.2659     -0.00000
     12       5.2882     -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
115.994 -61.955   0.000  -0.109  -0.000  -0.000  -0.019   0.000
-61.955  33.092  -0.000   0.049   0.000   0.000   0.012  -0.000
  0.000  -0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.109   0.049   0.000   1.683   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
 -0.019   0.012  -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      0.0014
    FORHF :  cpu time    265.9676: real time    267.9668
    FORNL :  cpu time      0.3711: real time      0.3761
    FORCOR:  cpu time      1.8689: real time      1.8803
    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
 -----------------------------------------------------------------------------------------------
   -.472E-06 0.127E-06 0.157E+03   0.412E-13 0.248E-13 -.155E+03   0.493E-06 -.855E-07 -.123E+01
   0.254E-05 -.178E-05 0.525E+02   -.141E-12 -.778E-13 -.523E+02   -.257E-05 0.163E-05 -.204E-01
   0.252E-05 -.495E-06 -.533E+02   0.143E-12 0.823E-13 0.531E+02   -.275E-05 0.113E-06 0.189E+00
   0.174E-05 0.109E-06 -.156E+03   -.424E-13 -.245E-13 0.155E+03   -.192E-05 -.177E-06 0.106E+01
 -----------------------------------------------------------------------------------------------
   0.842E-05 -.109E-05 0.120E-01   0.721E-15 0.484E-14 0.284E-13   -.674E-05 0.148E-05 0.320E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.037234
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.094609
      2.85746      1.64976      4.63255         0.000000      0.000000     -0.015646
      0.00000      0.00000      6.99722        -0.000000      0.000000     -0.041728
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.013627


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94309267 eV

  energy  without entropy=      -10.93973353  energy(sigma->0) =      -10.94197295
 
 d Force = 0.2693840E-03[ 0.255E-03, 0.284E-03]  d Energy = 0.3056751E-03-0.363E-04
 d Force =-0.9225272E+00[-0.923E+00,-0.922E+00]  d Ewald  =-0.9225272E+00 0.357E-07


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


    POTLOK:  cpu time      1.8654: real time      1.8766


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.958E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.5319
 eigenvalue spectrum of G is 10.5319


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


    WAVPRE:  cpu time      0.0055: real time      0.1543
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0555: real time      0.0558
    POTLOK:  cpu time      1.8612: real time      1.8735
    EDDIAG:  cpu time    322.1067: real time    324.8034
    CHARGE:  cpu time      0.2003: real time      0.2023
 writing wavefunctions
     LOOP+:  cpu time   4159.6030: real time   4194.9385


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


    POTLOK:  cpu time      0.6445: real time      0.6503
    SETDIJ:  cpu time      1.2208: real time      1.2264
    TRIAL :  cpu time    322.8120: real time    325.4611
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2011: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    324.8885: real time    327.5517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1990516E-02  (-0.1130537E-02)
 number of electron      12.0000000 magnetization      -0.0000142
 augmentation part       -0.0011452 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -512.71779465
  -exchange      EXHF   =        26.51681491
  -V(xc)+E(xc)   XCENC  =       -66.88244294
  PAW double counting   =     81229.44067311   -81148.67658771
  entropy T*S    EENTRO =        -0.00365911
  eigenvalues    EBANDS =       -35.15693531
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94109415 eV

  energy without entropy =      -10.93743504  energy(sigma->0) =      -10.93987444
  exchange ACFDT corr.  =        -0.00476320  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2215: real time      1.2270
    TRIAL :  cpu time    322.7799: real time    325.4363
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.8492: real time    327.5185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8819973E-03  (-0.8219454E-03)
 number of electron      12.0000000 magnetization      -0.0000143
 augmentation part       -0.0011357 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.01581063
  -exchange      EXHF   =        26.51915653
  -V(xc)+E(xc)   XCENC  =       -66.88169197
  PAW double counting   =     81232.57321673   -81151.80920237
  entropy T*S    EENTRO =        -0.00368067
  eigenvalues    EBANDS =       -34.86279110
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94197614 eV

  energy without entropy =      -10.93829548  energy(sigma->0) =      -10.94074925
  exchange ACFDT corr.  =        -0.00489688  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2220: real time      1.2275
    TRIAL :  cpu time    322.4595: real time    325.1196
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.5297: real time    327.2029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6517933E-03  (-0.5351479E-03)
 number of electron      12.0000000 magnetization      -0.0000142
 augmentation part       -0.0011233 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.21388475
  -exchange      EXHF   =        26.52109166
  -V(xc)+E(xc)   XCENC  =       -66.88107876
  PAW double counting   =     81235.62927750   -81154.86527205
  entropy T*S    EENTRO =        -0.00368160
  eigenvalues    EBANDS =       -34.66788663
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94262794 eV

  energy without entropy =      -10.93894634  energy(sigma->0) =      -10.94140074
  exchange ACFDT corr.  =        -0.00484759  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6479
    SETDIJ:  cpu time      1.2231: real time      1.2287
    TRIAL :  cpu time    322.2705: real time    324.9163
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    324.3408: real time    326.9997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4241389E-03  (-0.3037844E-03)
 number of electron      12.0000000 magnetization      -0.0000140
 augmentation part       -0.0011111 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.20491361
  -exchange      EXHF   =        26.52171458
  -V(xc)+E(xc)   XCENC  =       -66.88090179
  PAW double counting   =     81236.93458714   -81156.17049510
  entropy T*S    EENTRO =        -0.00367370
  eigenvalues    EBANDS =       -34.67816747
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94305208 eV

  energy without entropy =      -10.93937838  energy(sigma->0) =      -10.94182751
  exchange ACFDT corr.  =        -0.00483432  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2284: real time      1.2340
    TRIAL :  cpu time    323.2178: real time    325.8783
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2018: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    325.2942: real time    327.9680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2431311E-03  (-0.1792150E-03)
 number of electron      12.0000000 magnetization      -0.0000138
 augmentation part       -0.0011012 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.10843107
  -exchange      EXHF   =        26.52157841
  -V(xc)+E(xc)   XCENC  =       -66.88097407
  PAW double counting   =     81237.76448984   -81157.00031875
  entropy T*S    EENTRO =        -0.00367018
  eigenvalues    EBANDS =       -34.77477163
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94329521 eV

  energy without entropy =      -10.93962503  energy(sigma->0) =      -10.94207181
  exchange ACFDT corr.  =        -0.00481338  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6479
    SETDIJ:  cpu time      1.2205: real time      1.2260
    TRIAL :  cpu time    322.6509: real time    325.3109
    CORREC:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      0.2020: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    324.7195: real time    327.3927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1438622E-03  (-0.1073411E-03)
 number of electron      12.0000000 magnetization      -0.0000136
 augmentation part       -0.0010940 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.05565505
  -exchange      EXHF   =        26.52143879
  -V(xc)+E(xc)   XCENC  =       -66.88103876
  PAW double counting   =     81238.97383994   -81158.20965409
  entropy T*S    EENTRO =        -0.00367335
  eigenvalues    EBANDS =       -34.82750550
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94343907 eV

  energy without entropy =      -10.93976572  energy(sigma->0) =      -10.94221462
  exchange ACFDT corr.  =        -0.00480083  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2210: real time      1.2266
    TRIAL :  cpu time    322.2379: real time    324.8945
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.3069: real time    326.9766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8927888E-04  (-0.6956415E-04)
 number of electron      12.0000000 magnetization      -0.0000134
 augmentation part       -0.0010884 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.06915845
  -exchange      EXHF   =        26.52151025
  -V(xc)+E(xc)   XCENC  =       -66.88102429
  PAW double counting   =     81240.43927447   -81159.67503771
  entropy T*S    EENTRO =        -0.00367800
  eigenvalues    EBANDS =       -34.81422503
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94352835 eV

  energy without entropy =      -10.93985035  energy(sigma->0) =      -10.94230235
  exchange ACFDT corr.  =        -0.00479808  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2269: real time      1.2327
    TRIAL :  cpu time    322.6880: real time    325.3499
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    324.7626: real time    327.4375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5710208E-04  (-0.4229353E-04)
 number of electron      12.0000000 magnetization      -0.0000131
 augmentation part       -0.0010839 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.10062907
  -exchange      EXHF   =        26.52164130
  -V(xc)+E(xc)   XCENC  =       -66.88098479
  PAW double counting   =     81242.06910937   -81161.30489704
  entropy T*S    EENTRO =        -0.00368000
  eigenvalues    EBANDS =       -34.78295298
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94358545 eV

  energy without entropy =      -10.93990545  energy(sigma->0) =      -10.94235878
  exchange ACFDT corr.  =        -0.00479803  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2290: real time      1.2345
    TRIAL :  cpu time    322.6695: real time    325.3312
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.7460: real time    327.4211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3629958E-04  (-0.2967594E-04)
 number of electron      12.0000000 magnetization      -0.0000128
 augmentation part       -0.0010799 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.11109525
  -exchange      EXHF   =        26.52169756
  -V(xc)+E(xc)   XCENC  =       -66.88096845
  PAW double counting   =     81243.44101602   -81162.67678314
  entropy T*S    EENTRO =        -0.00367950
  eigenvalues    EBANDS =       -34.77261426
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94362175 eV

  energy without entropy =      -10.93994224  energy(sigma->0) =      -10.94239525
  exchange ACFDT corr.  =        -0.00479535  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2341: real time      1.2399
    TRIAL :  cpu time    323.2103: real time    325.8839
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    325.2925: real time    327.9795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2563195E-04  (-0.1896699E-04)
 number of electron      12.0000000 magnetization      -0.0000124
 augmentation part       -0.0010762 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.10017403
  -exchange      EXHF   =        26.52168084
  -V(xc)+E(xc)   XCENC  =       -66.88097696
  PAW double counting   =     81244.80161069   -81164.03738278
  entropy T*S    EENTRO =        -0.00367871
  eigenvalues    EBANDS =       -34.78353140
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94364738 eV

  energy without entropy =      -10.93996867  energy(sigma->0) =      -10.94242114
  exchange ACFDT corr.  =        -0.00479004  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2308: real time      1.2367
    TRIAL :  cpu time    322.5015: real time    325.1632
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.5809: real time    327.2558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1622022E-04  (-0.1184191E-04)
 number of electron      12.0000000 magnetization      -0.0000121
 augmentation part       -0.0010724 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.08828065
  -exchange      EXHF   =        26.52167402
  -V(xc)+E(xc)   XCENC  =       -66.88098234
  PAW double counting   =     81246.73633464   -81165.97209995
  entropy T*S    EENTRO =        -0.00367893
  eigenvalues    EBANDS =       -34.79543636
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94366360 eV

  energy without entropy =      -10.93998467  energy(sigma->0) =      -10.94243729
  exchange ACFDT corr.  =        -0.00478476  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2228: real time      1.2282
    TRIAL :  cpu time    322.1242: real time    324.7940
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    324.1953: real time    326.8783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016544E-04  (-0.7346485E-05)
 number of electron      12.0000000 magnetization      -0.0000118
 augmentation part       -0.0010683 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.08791418
  -exchange      EXHF   =        26.52172395
  -V(xc)+E(xc)   XCENC  =       -66.88096859
  PAW double counting   =     81249.83643675   -81169.07218953
  entropy T*S    EENTRO =        -0.00367980
  eigenvalues    EBANDS =       -34.79588900
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94367377 eV

  energy without entropy =      -10.93999397  energy(sigma->0) =      -10.94244717
  exchange ACFDT corr.  =        -0.00478120  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2294: real time      1.2352
    TRIAL :  cpu time    321.7329: real time    324.3795
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    321.5231: real time    324.2183
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    645.3343: real time    650.6889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6306393E-05  (-0.4538542E-05)
 number of electron      12.0000000 magnetization      -0.0000115
 augmentation part       -0.0010646 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.62937261
  -Hartree energ DENC   =      -513.09525632
  -exchange      EXHF   =        26.52186369
  -V(xc)+E(xc)   XCENC  =       -66.88094461
  PAW double counting   =     81254.07913658   -81173.31489414
  entropy T*S    EENTRO =        -0.00368039
  eigenvalues    EBANDS =       -34.78865022
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94368007 eV

  energy without entropy =      -10.93999968  energy(sigma->0) =      -10.94245327
  exchange ACFDT corr.  =        -0.00477901  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0679


 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 -70.3624       3 -70.3661       4 -70.4550
 
 
 
 E-fermi :   2.6983     XC(G=0):  -4.7747     alpha+bet : -8.1680

 Fermi energy:         2.6982667757

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3751      1.00000
      2     -10.0126      1.00000
      3      -8.0322      1.00000
      4      -5.1883      1.00000
      5      -1.9034      1.00000
      6       2.1037      1.00010
      7       4.5206     -0.00000
      8       6.5242     -0.00000
      9       6.7224     -0.00000
     10      10.8577      0.00000
     11      10.8587      0.00000
     12      15.5234      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1670      1.00000
      2      -9.8036      1.00000
      3      -7.8220      1.00000
      4      -4.9736      1.00000
      5      -1.6933      1.00000
      6       2.3102      1.00931
      7       4.6982     -0.00000
      8       6.6973     -0.00000
      9       6.8914     -0.00000
     10      10.9714      0.00000
     11      11.0099      0.00000
     12      12.6107      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1670      1.00000
      2      -9.8036      1.00000
      3      -7.8220      1.00000
      4      -4.9736      1.00000
      5      -1.6933      1.00000
      6       2.3102      1.00931
      7       4.6982     -0.00000
      8       6.6973     -0.00000
      9       6.8914     -0.00000
     10      10.9714      0.00000
     11      11.0099      0.00000
     12      12.6107      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1670      1.00000
      2      -9.8036      1.00000
      3      -7.8220      1.00000
      4      -4.9736      1.00000
      5      -1.6933      1.00000
      6       2.3102      1.00931
      7       4.6982     -0.00000
      8       6.6973     -0.00000
      9       6.8914     -0.00000
     10      10.9714      0.00000
     11      11.0099      0.00000
     12      12.6107      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5424      1.00000
      2      -9.1765      1.00000
      3      -7.1911      1.00000
      4      -4.3312      1.00000
      5      -1.0657      1.00000
      6       2.9049     -0.02742
      7       5.2191     -0.00000
      8       7.1857     -0.00000
      9       7.3630     -0.00000
     10       9.1044      0.00000
     11      10.0680      0.00000
     12      11.5350      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5424      1.00000
      2      -9.1765      1.00000
      3      -7.1911      1.00000
      4      -4.3312      1.00000
      5      -1.0657      1.00000
      6       2.9049     -0.02742
      7       5.2191     -0.00000
      8       7.1857     -0.00000
      9       7.3630     -0.00000
     10       9.1044      0.00000
     11      10.0680      0.00000
     12      11.5342      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5424      1.00000
      2      -9.1765      1.00000
      3      -7.1911      1.00000
      4      -4.3312      1.00000
      5      -1.0657      1.00000
      6       2.9049     -0.02742
      7       5.2191     -0.00000
      8       7.1857     -0.00000
      9       7.3630     -0.00000
     10       9.1044      0.00000
     11      10.0680      0.00000
     12      11.5342      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5006      1.00000
      2      -8.1300      1.00000
      3      -6.1388      1.00000
      4      -3.2657      1.00000
      5      -0.0332      1.00000
      6       3.7649     -0.00000
      7       5.3887     -0.00000
      8       6.2507     -0.00000
      9       6.7410     -0.00000
     10       8.0977     -0.00000
     11       8.2426      0.00000
     12       8.6199      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5006      1.00000
      2      -8.1300      1.00000
      3      -6.1388      1.00000
      4      -3.2657      1.00000
      5      -0.0332      1.00000
      6       3.7649     -0.00000
      7       5.3887     -0.00000
      8       6.2507     -0.00000
      9       6.7410     -0.00000
     10       8.0977     -0.00000
     11       8.2426      0.00000
     12       8.6199      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5006      1.00000
      2      -8.1300      1.00000
      3      -6.1388      1.00000
      4      -3.2657      1.00000
      5      -0.0332      1.00000
      6       3.7649     -0.00000
      7       5.3887     -0.00000
      8       6.2507     -0.00000
      9       6.7410     -0.00000
     10       8.0977     -0.00000
     11       8.2426      0.00000
     12       8.6199      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0397      1.00000
      2      -6.6621      1.00000
      3      -4.6657      1.00000
      4      -1.7997      1.00000
      5       1.2068      1.00000
      6       2.1875      1.00091
      7       3.4649     -0.00000
      8       5.2316     -0.00000
      9       5.4102     -0.00000
     10       7.3823     -0.00000
     11       7.8862     -0.00000
     12      10.3834      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0397      1.00000
      2      -6.6621      1.00000
      3      -4.6657      1.00000
      4      -1.7997      1.00000
      5       1.2068      1.00000
      6       2.1875      1.00091
      7       3.4649     -0.00000
      8       5.2316     -0.00000
      9       5.4102     -0.00000
     10       7.3823     -0.00000
     11       7.8862     -0.00000
     12      10.3840      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0397      1.00000
      2      -6.6621      1.00000
      3      -4.6657      1.00000
      4      -1.7997      1.00000
      5       1.2068      1.00000
      6       2.1875      1.00091
      7       3.4649     -0.00000
      8       5.2316     -0.00000
      9       5.4102     -0.00000
     10       7.3823     -0.00000
     11       7.8862     -0.00000
     12      10.3870      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1557      1.00000
      2      -4.7724      1.00000
      3      -2.7923      1.00000
      4      -1.1974      1.00000
      5      -0.1984      1.00000
      6       0.7392      1.00000
      7       2.3879      1.02520
      8       3.3871     -0.00001
      9       5.0967     -0.00000
     10       6.9065     -0.00000
     11       7.8904     -0.00000
     12       9.8871      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1557      1.00000
      2      -4.7724      1.00000
      3      -2.7923      1.00000
      4      -1.1974      1.00000
      5      -0.1984      1.00000
      6       0.7392      1.00000
      7       2.3879      1.02520
      8       3.3871     -0.00001
      9       5.0967     -0.00000
     10       6.9065     -0.00000
     11       7.8904     -0.00000
     12       9.8847      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1557      1.00000
      2      -4.7724      1.00000
      3      -2.7923      1.00000
      4      -1.1974      1.00000
      5      -0.1984      1.00000
      6       0.7392      1.00000
      7       2.3879      1.02520
      8       3.3871     -0.00001
      9       5.0967     -0.00000
     10       6.9065     -0.00000
     11       7.8904     -0.00000
     12       9.8806      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8702      1.00000
      2      -3.8299      1.00000
      3      -2.5281      1.00000
      4      -2.4634      1.00000
      5      -0.8179      1.00000
      6       0.0461      1.00000
      7       2.4004      1.02804
      8       2.7670      0.23117
      9       5.2708     -0.00000
     10       5.7145     -0.00000
     11       8.5108      0.00000
     12       9.5070      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8702      1.00000
      2      -3.8299      1.00000
      3      -2.5281      1.00000
      4      -2.4634      1.00000
      5      -0.8179      1.00000
      6       0.0461      1.00000
      7       2.4004      1.02804
      8       2.7670      0.23117
      9       5.2708     -0.00000
     10       5.7145     -0.00000
     11       8.5108      0.00000
     12       9.5986      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8702      1.00000
      2      -3.8299      1.00000
      3      -2.5281      1.00000
      4      -2.4634      1.00000
      5      -0.8179      1.00000
      6       0.0461      1.00000
      7       2.4004      1.02804
      8       2.7670      0.23117
      9       5.2708     -0.00000
     10       5.7145     -0.00000
     11       8.5108      0.00000
     12       9.1212      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7506      1.00000
      2      -9.3855      1.00000
      3      -7.4014      1.00000
      4      -4.5451      1.00000
      5      -1.2744      1.00000
      6       2.7110      0.45476
      7       5.0485     -0.00000
      8       7.0359     -0.00000
      9       7.2175     -0.00000
     10      10.7293      0.00000
     11      10.8137      0.00000
     12      11.4023      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7506      1.00000
      2      -9.3855      1.00000
      3      -7.4014      1.00000
      4      -4.5451      1.00000
      5      -1.2744      1.00000
      6       2.7110      0.45476
      7       5.0485     -0.00000
      8       7.0359     -0.00000
      9       7.2175     -0.00000
     10      10.7293      0.00000
     11      10.8135      0.00000
     12      11.4004      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7506      1.00000
      2      -9.3855      1.00000
      3      -7.4014      1.00000
      4      -4.5451      1.00000
      5      -1.2744      1.00000
      6       2.7110      0.45476
      7       5.0485     -0.00000
      8       7.0359     -0.00000
      9       7.2175     -0.00000
     10      10.7293      0.00000
     11      10.8135      0.00000
     12      11.4003      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5672      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5708      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5659      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5677      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5675      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.6045      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9940      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9940      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9940      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9940      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9940      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9940      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47618
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.8754      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47619
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.8764      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47618
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.8766      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47618
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.8767      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47618
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.8765      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47619
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.8767      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1705     -0.00000
     12       8.0509     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1705     -0.00000
     12       8.0509     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1705     -0.00000
     12       8.0509     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1705     -0.00000
     12       8.0509     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1705     -0.00000
     12       8.0509     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1705     -0.00000
     12       8.0509     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8750      1.00000
      2      -7.5013      1.00000
      3      -5.5071      1.00000
      4      -2.6299      1.00000
      5       0.5779      1.00000
      6       4.2510     -0.00000
      7       5.7252     -0.00000
      8       6.1834     -0.00000
      9       6.8453     -0.00000
     10       7.1879     -0.00000
     11       7.3195     -0.00000
     12       8.7196      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8750      1.00000
      2      -7.5013      1.00000
      3      -5.5071      1.00000
      4      -2.6299      1.00000
      5       0.5779      1.00000
      6       4.2510     -0.00000
      7       5.7252     -0.00000
      8       6.1834     -0.00000
      9       6.8453     -0.00000
     10       7.1879     -0.00000
     11       7.3195     -0.00000
     12       8.7196      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8750      1.00000
      2      -7.5013      1.00000
      3      -5.5071      1.00000
      4      -2.6299      1.00000
      5       0.5779      1.00000
      6       4.2510     -0.00000
      7       5.7252     -0.00000
      8       6.1834     -0.00000
      9       6.8453     -0.00000
     10       7.1879     -0.00000
     11       7.3195     -0.00000
     12       8.7196      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7901      1.00000
      6       2.7757      0.19837
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6924     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7901      1.00000
      6       2.7757      0.19837
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6924     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7901      1.00000
      6       2.7757      0.19837
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6924     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7901      1.00000
      6       2.7757      0.19837
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6924     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7901      1.00000
      6       2.7757      0.19837
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6924     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7901      1.00000
      6       2.7757      0.19837
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6924     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2059     -0.00000
     12       7.6430     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2059     -0.00000
     12       7.6424     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2059     -0.00000
     12       7.6417     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2059     -0.00000
     12       7.6417     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2059     -0.00000
     12       7.6423     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2059     -0.00000
     12       7.6415     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2457      1.00000
      2      -3.1995      1.00000
      3      -1.8963      1.00000
      4      -1.8485      1.00000
      5      -0.2178      1.00000
      6       0.6672      1.00000
      7       2.8911     -0.02071
      8       3.1360     -0.00422
      9       4.3108     -0.00000
     10       5.6247     -0.00000
     11       5.9931     -0.00000
     12       6.4533     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2457      1.00000
      2      -3.1995      1.00000
      3      -1.8963      1.00000
      4      -1.8485      1.00000
      5      -0.2178      1.00000
      6       0.6672      1.00000
      7       2.8911     -0.02071
      8       3.1360     -0.00422
      9       4.3108     -0.00000
     10       5.6247     -0.00000
     11       5.9931     -0.00000
     12       6.4533     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2457      1.00000
      2      -3.1995      1.00000
      3      -1.8963      1.00000
      4      -1.8485      1.00000
      5      -0.2178      1.00000
      6       0.6672      1.00000
      7       2.8911     -0.02071
      8       3.1360     -0.00422
      9       4.3108     -0.00000
     10       5.6247     -0.00000
     11       5.9931     -0.00000
     12       6.4533     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7373      1.00000
      2      -4.3512      1.00000
      3      -2.3672      1.00000
      4       0.3306      1.00000
      5       1.5753      1.00000
      6       1.8724      1.00000
      7       3.0081     -0.02552
      8       3.2941     -0.00011
      9       4.0305     -0.00000
     10       4.8008     -0.00000
     11       5.6328     -0.00000
     12       7.3080     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7373      1.00000
      2      -4.3512      1.00000
      3      -2.3672      1.00000
      4       0.3306      1.00000
      5       1.5753      1.00000
      6       1.8724      1.00000
      7       3.0081     -0.02552
      8       3.2941     -0.00011
      9       4.0305     -0.00000
     10       4.8008     -0.00000
     11       5.6328     -0.00000
     12       7.3080     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7373      1.00000
      2      -4.3512      1.00000
      3      -2.3672      1.00000
      4       0.3306      1.00000
      5       1.5753      1.00000
      6       1.8724      1.00000
      7       3.0081     -0.02552
      8       3.2941     -0.00011
      9       4.0305     -0.00000
     10       4.8008     -0.00000
     11       5.6328     -0.00000
     12       7.3080     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4085      1.00000
      2      -1.3237      1.00000
      3      -1.3233      1.00000
      4      -0.0848      1.00000
      5      -0.0534      1.00000
      6      -0.0336      1.00000
      7       1.6670      1.00000
      8       1.6691      1.00000
      9       3.1475     -0.00335
     10       4.9160     -0.00000
     11       5.2798     -0.00000
     12       5.3001     -0.00000
 Fermi energy:         2.6982667757

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3751      1.00000
      2     -10.0126      1.00000
      3      -8.0322      1.00000
      4      -5.1883      1.00000
      5      -1.9034      1.00000
      6       2.1037      1.00010
      7       4.5206     -0.00000
      8       6.5242     -0.00000
      9       6.7224     -0.00000
     10      10.8577      0.00000
     11      10.8587      0.00000
     12      15.5197      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1670      1.00000
      2      -9.8036      1.00000
      3      -7.8220      1.00000
      4      -4.9736      1.00000
      5      -1.6933      1.00000
      6       2.3102      1.00931
      7       4.6982     -0.00000
      8       6.6973     -0.00000
      9       6.8914     -0.00000
     10      10.9714      0.00000
     11      11.0099      0.00000
     12      12.6107      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1670      1.00000
      2      -9.8036      1.00000
      3      -7.8220      1.00000
      4      -4.9736      1.00000
      5      -1.6933      1.00000
      6       2.3102      1.00931
      7       4.6982     -0.00000
      8       6.6973     -0.00000
      9       6.8914     -0.00000
     10      10.9714      0.00000
     11      11.0099      0.00000
     12      12.6107      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1670      1.00000
      2      -9.8036      1.00000
      3      -7.8220      1.00000
      4      -4.9736      1.00000
      5      -1.6933      1.00000
      6       2.3102      1.00931
      7       4.6982     -0.00000
      8       6.6973     -0.00000
      9       6.8914     -0.00000
     10      10.9714      0.00000
     11      11.0099      0.00000
     12      12.6107      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5424      1.00000
      2      -9.1765      1.00000
      3      -7.1911      1.00000
      4      -4.3312      1.00000
      5      -1.0657      1.00000
      6       2.9049     -0.02741
      7       5.2191     -0.00000
      8       7.1857     -0.00000
      9       7.3630     -0.00000
     10       9.1044      0.00000
     11      10.0680      0.00000
     12      11.5339      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5424      1.00000
      2      -9.1765      1.00000
      3      -7.1911      1.00000
      4      -4.3312      1.00000
      5      -1.0657      1.00000
      6       2.9049     -0.02741
      7       5.2191     -0.00000
      8       7.1857     -0.00000
      9       7.3630     -0.00000
     10       9.1044      0.00000
     11      10.0680      0.00000
     12      11.5340      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5424      1.00000
      2      -9.1765      1.00000
      3      -7.1911      1.00000
      4      -4.3312      1.00000
      5      -1.0657      1.00000
      6       2.9049     -0.02741
      7       5.2191     -0.00000
      8       7.1857     -0.00000
      9       7.3630     -0.00000
     10       9.1044      0.00000
     11      10.0680      0.00000
     12      11.5340      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5006      1.00000
      2      -8.1301      1.00000
      3      -6.1388      1.00000
      4      -3.2657      1.00000
      5      -0.0332      1.00000
      6       3.7649     -0.00000
      7       5.3887     -0.00000
      8       6.2507     -0.00000
      9       6.7410     -0.00000
     10       8.0977     -0.00000
     11       8.2426      0.00000
     12       8.6199      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5006      1.00000
      2      -8.1301      1.00000
      3      -6.1388      1.00000
      4      -3.2657      1.00000
      5      -0.0332      1.00000
      6       3.7649     -0.00000
      7       5.3887     -0.00000
      8       6.2507     -0.00000
      9       6.7410     -0.00000
     10       8.0977     -0.00000
     11       8.2426      0.00000
     12       8.6199      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5006      1.00000
      2      -8.1301      1.00000
      3      -6.1388      1.00000
      4      -3.2657      1.00000
      5      -0.0332      1.00000
      6       3.7649     -0.00000
      7       5.3887     -0.00000
      8       6.2507     -0.00000
      9       6.7410     -0.00000
     10       8.0977     -0.00000
     11       8.2426      0.00000
     12       8.6199      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0397      1.00000
      2      -6.6622      1.00000
      3      -4.6657      1.00000
      4      -1.7997      1.00000
      5       1.2068      1.00000
      6       2.1875      1.00091
      7       3.4649     -0.00000
      8       5.2316     -0.00000
      9       5.4102     -0.00000
     10       7.3823     -0.00000
     11       7.8862     -0.00000
     12      10.3761      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0397      1.00000
      2      -6.6622      1.00000
      3      -4.6657      1.00000
      4      -1.7997      1.00000
      5       1.2068      1.00000
      6       2.1875      1.00091
      7       3.4649     -0.00000
      8       5.2316     -0.00000
      9       5.4102     -0.00000
     10       7.3823     -0.00000
     11       7.8862     -0.00000
     12      10.3836      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0397      1.00000
      2      -6.6622      1.00000
      3      -4.6657      1.00000
      4      -1.7997      1.00000
      5       1.2068      1.00000
      6       2.1875      1.00091
      7       3.4649     -0.00000
      8       5.2316     -0.00000
      9       5.4102     -0.00000
     10       7.3823     -0.00000
     11       7.8862     -0.00000
     12      10.3554      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1557      1.00000
      2      -4.7724      1.00000
      3      -2.7923      1.00000
      4      -1.1974      1.00000
      5      -0.1984      1.00000
      6       0.7392      1.00000
      7       2.3879      1.02520
      8       3.3871     -0.00001
      9       5.0967     -0.00000
     10       6.9065     -0.00000
     11       7.8904     -0.00000
     12       9.8848      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1557      1.00000
      2      -4.7724      1.00000
      3      -2.7923      1.00000
      4      -1.1974      1.00000
      5      -0.1984      1.00000
      6       0.7392      1.00000
      7       2.3879      1.02520
      8       3.3871     -0.00001
      9       5.0967     -0.00000
     10       6.9065     -0.00000
     11       7.8904     -0.00000
     12       9.8622      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1557      1.00000
      2      -4.7724      1.00000
      3      -2.7923      1.00000
      4      -1.1974      1.00000
      5      -0.1984      1.00000
      6       0.7392      1.00000
      7       2.3879      1.02520
      8       3.3871     -0.00001
      9       5.0967     -0.00000
     10       6.9065     -0.00000
     11       7.8904     -0.00000
     12       9.8832      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8702      1.00000
      2      -3.8299      1.00000
      3      -2.5281      1.00000
      4      -2.4634      1.00000
      5      -0.8179      1.00000
      6       0.0461      1.00000
      7       2.4004      1.02804
      8       2.7670      0.23121
      9       5.2708     -0.00000
     10       5.7145     -0.00000
     11       8.5108      0.00000
     12       9.1650      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8702      1.00000
      2      -3.8299      1.00000
      3      -2.5281      1.00000
      4      -2.4634      1.00000
      5      -0.8179      1.00000
      6       0.0461      1.00000
      7       2.4004      1.02804
      8       2.7670      0.23121
      9       5.2708     -0.00000
     10       5.7145     -0.00000
     11       8.5108      0.00000
     12       9.2347      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8702      1.00000
      2      -3.8299      1.00000
      3      -2.5281      1.00000
      4      -2.4634      1.00000
      5      -0.8179      1.00000
      6       0.0461      1.00000
      7       2.4004      1.02804
      8       2.7670      0.23118
      9       5.2708     -0.00000
     10       5.7145     -0.00000
     11       8.5108      0.00000
     12       9.0907      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7506      1.00000
      2      -9.3856      1.00000
      3      -7.4014      1.00000
      4      -4.5451      1.00000
      5      -1.2744      1.00000
      6       2.7110      0.45482
      7       5.0485     -0.00000
      8       7.0359     -0.00000
      9       7.2175     -0.00000
     10      10.7294      0.00000
     11      10.8137      0.00000
     12      11.4037      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7506      1.00000
      2      -9.3856      1.00000
      3      -7.4014      1.00000
      4      -4.5451      1.00000
      5      -1.2744      1.00000
      6       2.7110      0.45482
      7       5.0485     -0.00000
      8       7.0359     -0.00000
      9       7.2175     -0.00000
     10      10.7293      0.00000
     11      10.8136      0.00000
     12      11.4023      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7506      1.00000
      2      -9.3856      1.00000
      3      -7.4014      1.00000
      4      -4.5451      1.00000
      5      -1.2744      1.00000
      6       2.7110      0.45482
      7       5.0485     -0.00000
      8       7.0359     -0.00000
      9       7.2175     -0.00000
     10      10.7293      0.00000
     11      10.8136      0.00000
     12      11.4025      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5641      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5641      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5641      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5641      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5641      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5488      1.00000
      3      -6.5598      1.00000
      4      -3.6909      1.00000
      5      -0.4427      1.00000
      6       3.4630     -0.00000
      7       5.7032     -0.00000
      8       7.1615     -0.00000
      9       7.7366     -0.00000
     10       8.1571      0.00000
     11       8.5453      0.00000
     12       9.5641      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9930      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9930      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9930      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9930      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9929      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6663      1.00000
      2      -7.2916      1.00000
      3      -5.2966      1.00000
      4      -2.4204      1.00000
      5       0.7663      1.00000
      6       3.6450     -0.00000
      7       4.7345     -0.00000
      8       5.3481     -0.00000
      9       6.7228     -0.00000
     10       7.0913     -0.00000
     11       8.2132      0.00000
     12       8.9930      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47625
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.7381      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47625
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.7385      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47624
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.7387      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47625
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.7436      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47624
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.7422      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -5.6119      1.00000
      3      -3.6173      1.00000
      4      -0.8235      1.00000
      5       0.5264      1.00000
      6       1.9352      1.00000
      7       2.7041      0.47625
      8       3.9600     -0.00000
      9       6.0380     -0.00000
     10       6.6248     -0.00000
     11       7.6250     -0.00000
     12       8.7387      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1704     -0.00000
     12       8.0509     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1704     -0.00000
     12       8.0509     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1704     -0.00000
     12       8.0509     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1704     -0.00000
     12       8.0509     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1704     -0.00000
     12       8.0509     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8976      1.00000
      2      -3.5175      1.00000
      3      -2.3937      1.00000
      4      -1.6594      1.00000
      5      -0.9180      1.00000
      6       0.9881      1.00000
      7       1.7253      1.00000
      8       3.9256     -0.00000
      9       4.5122     -0.00000
     10       6.7130     -0.00000
     11       7.1704     -0.00000
     12       8.0509     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8750      1.00000
      2      -7.5013      1.00000
      3      -5.5071      1.00000
      4      -2.6299      1.00000
      5       0.5779      1.00000
      6       4.2510     -0.00000
      7       5.7252     -0.00000
      8       6.1834     -0.00000
      9       6.8453     -0.00000
     10       7.1879     -0.00000
     11       7.3195     -0.00000
     12       8.7196      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8750      1.00000
      2      -7.5013      1.00000
      3      -5.5071      1.00000
      4      -2.6299      1.00000
      5       0.5779      1.00000
      6       4.2510     -0.00000
      7       5.7252     -0.00000
      8       6.1834     -0.00000
      9       6.8453     -0.00000
     10       7.1879     -0.00000
     11       7.3195     -0.00000
     12       8.7196      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8750      1.00000
      2      -7.5013      1.00000
      3      -5.5071      1.00000
      4      -2.6299      1.00000
      5       0.5779      1.00000
      6       4.2510     -0.00000
      7       5.7252     -0.00000
      8       6.1834     -0.00000
      9       6.8453     -0.00000
     10       7.1879     -0.00000
     11       7.3195     -0.00000
     12       8.7196      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7900      1.00000
      6       2.7757      0.19841
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6923     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7900      1.00000
      6       2.7757      0.19841
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6923     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7900      1.00000
      6       2.7757      0.19841
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6924     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7900      1.00000
      6       2.7757      0.19841
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6924     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7900      1.00000
      6       2.7757      0.19841
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6923     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4127      1.00000
      2      -6.0319      1.00000
      3      -4.0348      1.00000
      4      -1.1774      1.00000
      5       1.7900      1.00000
      6       2.7757      0.19841
      7       4.0357     -0.00000
      8       4.8098     -0.00000
      9       5.6923     -0.00000
     10       5.9564     -0.00000
     11       6.6391     -0.00000
     12       7.7835     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2058     -0.00000
     12       7.6437     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2058     -0.00000
     12       7.6438     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2058     -0.00000
     12       7.6446     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2058     -0.00000
     12       7.6445     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2058     -0.00000
     12       7.6449     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5272      1.00000
      2      -4.1420      1.00000
      3      -2.1688      1.00000
      4      -0.5821      1.00000
      5       0.4015      1.00000
      6       1.3375      1.00000
      7       2.9361     -0.03523
      8       3.7677     -0.00000
      9       4.4727     -0.00000
     10       5.4278     -0.00000
     11       6.2058     -0.00000
     12       7.6440     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2457      1.00000
      2      -3.1995      1.00000
      3      -1.8963      1.00000
      4      -1.8485      1.00000
      5      -0.2178      1.00000
      6       0.6672      1.00000
      7       2.8911     -0.02071
      8       3.1360     -0.00422
      9       4.3108     -0.00000
     10       5.6247     -0.00000
     11       5.9931     -0.00000
     12       6.4533     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2457      1.00000
      2      -3.1995      1.00000
      3      -1.8963      1.00000
      4      -1.8485      1.00000
      5      -0.2178      1.00000
      6       0.6672      1.00000
      7       2.8911     -0.02071
      8       3.1359     -0.00422
      9       4.3108     -0.00000
     10       5.6247     -0.00000
     11       5.9931     -0.00000
     12       6.4533     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2457      1.00000
      2      -3.1995      1.00000
      3      -1.8963      1.00000
      4      -1.8485      1.00000
      5      -0.2178      1.00000
      6       0.6672      1.00000
      7       2.8911     -0.02071
      8       3.1360     -0.00422
      9       4.3108     -0.00000
     10       5.6247     -0.00000
     11       5.9931     -0.00000
     12       6.4533     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7373      1.00000
      2      -4.3512      1.00000
      3      -2.3672      1.00000
      4       0.3306      1.00000
      5       1.5753      1.00000
      6       1.8724      1.00000
      7       3.0081     -0.02552
      8       3.2941     -0.00011
      9       4.0305     -0.00000
     10       4.8008     -0.00000
     11       5.6328     -0.00000
     12       7.3080     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7373      1.00000
      2      -4.3512      1.00000
      3      -2.3672      1.00000
      4       0.3306      1.00000
      5       1.5753      1.00000
      6       1.8724      1.00000
      7       3.0081     -0.02552
      8       3.2941     -0.00011
      9       4.0305     -0.00000
     10       4.8008     -0.00000
     11       5.6328     -0.00000
     12       7.3080     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7373      1.00000
      2      -4.3512      1.00000
      3      -2.3672      1.00000
      4       0.3306      1.00000
      5       1.5753      1.00000
      6       1.8724      1.00000
      7       3.0081     -0.02552
      8       3.2941     -0.00011
      9       4.0305     -0.00000
     10       4.8008     -0.00000
     11       5.6328     -0.00000
     12       7.3080     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6410      1.00000
      2      -2.2658      1.00000
      3      -1.1494      1.00000
      4      -0.4528      1.00000
      5       0.3017      1.00000
      6       1.2412      1.00000
      7       2.1306      1.00022
      8       2.2881      1.00670
      9       3.5402     -0.00000
     10       4.8122     -0.00000
     11       5.4843     -0.00000
     12       5.7675     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4085      1.00000
      2      -1.3237      1.00000
      3      -1.3233      1.00000
      4      -0.0848      1.00000
      5      -0.0534      1.00000
      6      -0.0336      1.00000
      7       1.6670      1.00000
      8       1.6691      1.00000
      9       3.1475     -0.00335
     10       4.9160     -0.00000
     11       5.2797     -0.00000
     12       5.3001     -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
116.012 -61.964   0.000  -0.125  -0.000  -0.000  -0.017   0.000
-61.964  33.097  -0.000   0.058   0.000   0.000   0.010  -0.000
  0.000  -0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.125   0.058   0.000   1.682   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
 -0.017   0.010  -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    265.1737: real time    267.1681
    FORNL :  cpu time      0.3695: real time      0.3747
    FORCOR:  cpu time      1.8660: real time      1.8770
    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
 -----------------------------------------------------------------------------------------------
   0.167E-06 -.434E-06 0.157E+03   0.408E-13 0.246E-13 -.156E+03   -.896E-07 0.544E-06 -.121E+01
   0.267E-05 -.277E-05 0.527E+02   -.143E-12 -.836E-13 -.526E+02   -.275E-05 0.287E-05 -.526E-01
   0.184E-05 -.191E-05 -.535E+02   0.148E-12 0.913E-13 0.533E+02   -.229E-05 0.165E-05 0.205E+00
   0.257E-05 -.109E-05 -.156E+03   -.449E-13 -.274E-13 0.155E+03   -.283E-05 0.899E-06 0.106E+01
 -----------------------------------------------------------------------------------------------
   0.743E-05 -.663E-05 0.108E-01   0.721E-15 0.484E-14 0.000E+00   -.796E-05 0.596E-05 -.183E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.026804
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.079687
      2.85746      1.64976      4.62522         0.000001      0.000000     -0.006243
      0.00000      0.00000      6.98724        -0.000000     -0.000000     -0.046640
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.009804


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94368007 eV

  energy  without entropy=      -10.93999968  energy(sigma->0) =      -10.94245327
 
 d Force = 0.5210605E-03[ 0.511E-03, 0.531E-03]  d Energy = 0.5874055E-03-0.663E-04
 d Force =-0.1934001E+01[-0.194E+01,-0.193E+01]  d Ewald  =-0.1934001E+01 0.210E-06


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


    POTLOK:  cpu time      1.8656: real time      1.8769


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.107E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.6709
 eigenvalue spectrum of G is  3.6709


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


    WAVPRE:  cpu time      0.0054: real time      0.2193
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0542: real time      0.0545
    POTLOK:  cpu time      1.8630: real time      1.8752
    EDDIAG:  cpu time    322.2290: real time    324.9314
    CHARGE:  cpu time      0.2007: real time      0.2024
 writing wavefunctions
     LOOP+:  cpu time   5136.1949: real time   5179.8866


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


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2151: real time      1.2209
    TRIAL :  cpu time    323.0266: real time    325.7211
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    325.0958: real time    327.8041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5141948E-02  (-0.2253066E-02)
 number of electron      12.0000000 magnetization      -0.0000133
 augmentation part       -0.0012141 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -511.02691243
  -exchange      EXHF   =        26.50864587
  -V(xc)+E(xc)   XCENC  =       -66.88509042
  PAW double counting   =     81102.38922512   -81021.62374237
  entropy T*S    EENTRO =        -0.00329660
  eigenvalues    EBANDS =       -34.25426095
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93853182 eV

  energy without entropy =      -10.93523522  energy(sigma->0) =      -10.93743295
  exchange ACFDT corr.  =        -0.00443602  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6479
    SETDIJ:  cpu time      1.2167: real time      1.2222
    TRIAL :  cpu time    323.1203: real time    325.8030
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    325.1837: real time    327.8797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1717485E-02  (-0.1665328E-02)
 number of electron      12.0000000 magnetization      -0.0000136
 augmentation part       -0.0012161 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.59586885
  -exchange      EXHF   =        26.50523437
  -V(xc)+E(xc)   XCENC  =       -66.88620171
  PAW double counting   =     81087.94874017   -81007.18317513
  entropy T*S    EENTRO =        -0.00325781
  eigenvalues    EBANDS =       -34.68264098
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94024930 eV

  energy without entropy =      -10.93699149  energy(sigma->0) =      -10.93916337
  exchange ACFDT corr.  =        -0.00438413  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6476
    SETDIJ:  cpu time      1.2194: real time      1.2249
    TRIAL :  cpu time    322.4077: real time    325.0869
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2008: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    324.4734: real time    327.1655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1246255E-02  (-0.1006328E-02)
 number of electron      12.0000000 magnetization      -0.0000134
 augmentation part       -0.0012258 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.31315542
  -exchange      EXHF   =        26.50238245
  -V(xc)+E(xc)   XCENC  =       -66.88711797
  PAW double counting   =     81076.41695902   -80995.65139654
  entropy T*S    EENTRO =        -0.00326297
  eigenvalues    EBANDS =       -34.96286871
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94149556 eV

  energy without entropy =      -10.93823259  energy(sigma->0) =      -10.94040790
  exchange ACFDT corr.  =        -0.00435151  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6483
    SETDIJ:  cpu time      1.2241: real time      1.2296
    TRIAL :  cpu time    322.7907: real time    325.4833
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2008: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    324.8610: real time    327.5670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7283205E-03  (-0.4825084E-03)
 number of electron      12.0000000 magnetization      -0.0000131
 augmentation part       -0.0012351 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.35160267
  -exchange      EXHF   =        26.50160139
  -V(xc)+E(xc)   XCENC  =       -66.88735808
  PAW double counting   =     81074.54493721   -80993.77947241
  entropy T*S    EENTRO =        -0.00328143
  eigenvalues    EBANDS =       -34.92402578
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94222388 eV

  energy without entropy =      -10.93894245  energy(sigma->0) =      -10.94113007
  exchange ACFDT corr.  =        -0.00435774  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6482
    SETDIJ:  cpu time      1.2171: real time      1.2225
    TRIAL :  cpu time    322.3442: real time    325.0293
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    324.4087: real time    327.1073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3384832E-03  (-0.2113513E-03)
 number of electron      12.0000000 magnetization      -0.0000128
 augmentation part       -0.0012391 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.50886405
  -exchange      EXHF   =        26.50203860
  -V(xc)+E(xc)   XCENC  =       -66.88719787
  PAW double counting   =     81083.09926671   -81002.33393202
  entropy T*S    EENTRO =        -0.00328599
  eigenvalues    EBANDS =       -34.76755173
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94256236 eV

  energy without entropy =      -10.93927637  energy(sigma->0) =      -10.94146703
  exchange ACFDT corr.  =        -0.00437866  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6479
    SETDIJ:  cpu time      1.2143: real time      1.2197
    TRIAL :  cpu time    322.4524: real time    325.1426
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    324.5135: real time    327.2167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428395E-03  (-0.1004109E-03)
 number of electron      12.0000000 magnetization      -0.0000125
 augmentation part       -0.0012369 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.58623805
  -exchange      EXHF   =        26.50249220
  -V(xc)+E(xc)   XCENC  =       -66.88703104
  PAW double counting   =     81097.70695774   -81016.94175145
  entropy T*S    EENTRO =        -0.00327545
  eigenvalues    EBANDS =       -34.69080805
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94270520 eV

  energy without entropy =      -10.93942975  energy(sigma->0) =      -10.94161338
  exchange ACFDT corr.  =        -0.00438421  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2265: real time      1.2321
    TRIAL :  cpu time    322.3023: real time    324.9647
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    324.3767: real time    327.0521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7414242E-04  (-0.6123573E-04)
 number of electron      12.0000000 magnetization      -0.0000123
 augmentation part       -0.0012309 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.56057471
  -exchange      EXHF   =        26.50253689
  -V(xc)+E(xc)   XCENC  =       -66.88700115
  PAW double counting   =     81114.84245206   -81034.07724595
  entropy T*S    EENTRO =        -0.00326210
  eigenvalues    EBANDS =       -34.71663046
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94277934 eV

  energy without entropy =      -10.93951724  energy(sigma->0) =      -10.94169198
  exchange ACFDT corr.  =        -0.00437704  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6483
    SETDIJ:  cpu time      1.2238: real time      1.2292
    TRIAL :  cpu time    322.6154: real time    325.3001
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.6873: real time    327.3848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4497067E-04  (-0.3629172E-04)
 number of electron      12.0000000 magnetization      -0.0000121
 augmentation part       -0.0012239 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.51252745
  -exchange      EXHF   =        26.50239237
  -V(xc)+E(xc)   XCENC  =       -66.88703898
  PAW double counting   =     81132.47680434   -81051.71160019
  entropy T*S    EENTRO =        -0.00325435
  eigenvalues    EBANDS =       -34.76455173
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94282431 eV

  energy without entropy =      -10.93956997  energy(sigma->0) =      -10.94173953
  exchange ACFDT corr.  =        -0.00436450  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2219: real time      1.2275
    TRIAL :  cpu time    322.8950: real time    325.5792
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    324.9648: real time    327.6620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2974999E-04  (-0.2691779E-04)
 number of electron      12.0000000 magnetization      -0.0000120
 augmentation part       -0.0012169 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.50064069
  -exchange      EXHF   =        26.50231569
  -V(xc)+E(xc)   XCENC  =       -66.88705908
  PAW double counting   =     81148.95073602   -81068.18549553
  entropy T*S    EENTRO =        -0.00325126
  eigenvalues    EBANDS =       -34.77641556
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94285406 eV

  energy without entropy =      -10.93960280  energy(sigma->0) =      -10.94177031
  exchange ACFDT corr.  =        -0.00435738  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2197: real time      1.2252
    TRIAL :  cpu time    321.9072: real time    324.5949
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    323.9750: real time    326.6757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117886E-04  (-0.1393414E-04)
 number of electron      12.0000000 magnetization      -0.0000118
 augmentation part       -0.0012104 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.51729275
  -exchange      EXHF   =        26.50230732
  -V(xc)+E(xc)   XCENC  =       -66.88705880
  PAW double counting   =     81163.86926497   -81083.10399889
  entropy T*S    EENTRO =        -0.00324828
  eigenvalues    EBANDS =       -34.75980526
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94287524 eV

  energy without entropy =      -10.93962697  energy(sigma->0) =      -10.94179248
  exchange ACFDT corr.  =        -0.00435474  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6479
    SETDIJ:  cpu time      1.2239: real time      1.2295
    TRIAL :  cpu time    322.6490: real time    325.3314
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.7204: real time    327.4159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061485E-04  (-0.7025416E-05)
 number of electron      12.0000000 magnetization      -0.0000116
 augmentation part       -0.0012050 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.53112735
  -exchange      EXHF   =        26.50228015
  -V(xc)+E(xc)   XCENC  =       -66.88706530
  PAW double counting   =     81177.02783045   -81096.26256209
  entropy T*S    EENTRO =        -0.00324330
  eigenvalues    EBANDS =       -34.74595288
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94288586 eV

  energy without entropy =      -10.93964256  energy(sigma->0) =      -10.94180476
  exchange ACFDT corr.  =        -0.00435222  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2236: real time      1.2296
    TRIAL :  cpu time    322.4230: real time    325.0962
    CORREC:  cpu time      0.0030: real time      0.0031
    EDDIAG:  cpu time    321.4256: real time    324.1023
    CHARGE:  cpu time      0.2008: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    645.9191: real time    651.2827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5420326E-05  (-0.3557718E-05)
 number of electron      12.0000000 magnetization      -0.0000114
 augmentation part       -0.0012008 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.04752628
  -Hartree energ DENC   =      -510.52832503
  -exchange      EXHF   =        26.50211335
  -V(xc)+E(xc)   XCENC  =       -66.88708778
  PAW double counting   =     81187.62990975   -81106.86462736
  entropy T*S    EENTRO =        -0.00323762
  eigenvalues    EBANDS =       -34.74868098
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94289128 eV

  energy without entropy =      -10.93965366  energy(sigma->0) =      -10.94181207
  exchange ACFDT corr.  =        -0.00434776  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9514


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4484       2 -70.3676       3 -70.3746       4 -70.4576
 
 
 
 E-fermi :   2.6943     XC(G=0):  -4.7777     alpha+bet : -8.1680

 Fermi energy:         2.6943294772

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3589      1.00000
      2     -10.0141      1.00000
      3      -8.0278      1.00000
      4      -5.2042      1.00000
      5      -1.9108      1.00000
      6       2.0731      1.00006
      7       4.5146     -0.00000
      8       6.5203     -0.00000
      9       6.7150     -0.00000
     10      10.8493      0.00000
     11      10.8575      0.00000
     12      15.5415      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1507      1.00000
      2      -9.8051      1.00000
      3      -7.8175      1.00000
      4      -4.9894      1.00000
      5      -1.7004      1.00000
      6       2.2804      1.00665
      7       4.6923     -0.00000
      8       6.6936     -0.00000
      9       6.8842     -0.00000
     10      10.9630      0.00000
     11      11.0104      0.00000
     12      12.6250      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1507      1.00000
      2      -9.8051      1.00000
      3      -7.8175      1.00000
      4      -4.9894      1.00000
      5      -1.7004      1.00000
      6       2.2804      1.00665
      7       4.6923     -0.00000
      8       6.6936     -0.00000
      9       6.8842     -0.00000
     10      10.9630      0.00000
     11      11.0104      0.00000
     12      12.6250      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1507      1.00000
      2      -9.8051      1.00000
      3      -7.8175      1.00000
      4      -4.9894      1.00000
      5      -1.7004      1.00000
      6       2.2804      1.00665
      7       4.6923     -0.00000
      8       6.6936     -0.00000
      9       6.8842     -0.00000
     10      10.9630      0.00000
     11      11.0104      0.00000
     12      12.6250      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5259      1.00000
      2      -9.1779      1.00000
      3      -7.1863      1.00000
      4      -4.3466      1.00000
      5      -1.0721      1.00000
      6       2.8778     -0.01613
      7       5.2138     -0.00000
      8       7.1835     -0.00000
      9       7.3569     -0.00000
     10       9.1205      0.00000
     11      10.0665      0.00000
     12      11.5164      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5259      1.00000
      2      -9.1779      1.00000
      3      -7.1863      1.00000
      4      -4.3466      1.00000
      5      -1.0721      1.00000
      6       2.8778     -0.01613
      7       5.2138     -0.00000
      8       7.1835     -0.00000
      9       7.3569     -0.00000
     10       9.1205      0.00000
     11      10.0665      0.00000
     12      11.5156      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5259      1.00000
      2      -9.1779      1.00000
      3      -7.1863      1.00000
      4      -4.3466      1.00000
      5      -1.0721      1.00000
      6       2.8778     -0.01613
      7       5.2138     -0.00000
      8       7.1835     -0.00000
      9       7.3569     -0.00000
     10       9.1205      0.00000
     11      10.0665      0.00000
     12      11.5156      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4839      1.00000
      2      -8.1313      1.00000
      3      -6.1336      1.00000
      4      -3.2805      1.00000
      5      -0.0385      1.00000
      6       3.7455     -0.00000
      7       5.3988     -0.00000
      8       6.2516     -0.00000
      9       6.7388     -0.00000
     10       8.0958     -0.00000
     11       8.2427      0.00000
     12       8.6182      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4839      1.00000
      2      -8.1313      1.00000
      3      -6.1336      1.00000
      4      -3.2805      1.00000
      5      -0.0385      1.00000
      6       3.7455     -0.00000
      7       5.3988     -0.00000
      8       6.2516     -0.00000
      9       6.7388     -0.00000
     10       8.0958     -0.00000
     11       8.2427      0.00000
     12       8.6182      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4839      1.00000
      2      -8.1313      1.00000
      3      -6.1336      1.00000
      4      -3.2805      1.00000
      5      -0.0385      1.00000
      6       3.7455     -0.00000
      7       5.3988     -0.00000
      8       6.2516     -0.00000
      9       6.7388     -0.00000
     10       8.0958     -0.00000
     11       8.2427      0.00000
     12       8.6182      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0223      1.00000
      2      -6.6632      1.00000
      3      -4.6600      1.00000
      4      -1.8137      1.00000
      5       1.2070      1.00000
      6       2.2027      1.00137
      7       3.4640     -0.00000
      8       5.2275     -0.00000
      9       5.3990     -0.00000
     10       7.3781     -0.00000
     11       7.8737     -0.00000
     12      10.3965      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0223      1.00000
      2      -6.6632      1.00000
      3      -4.6600      1.00000
      4      -1.8137      1.00000
      5       1.2070      1.00000
      6       2.2027      1.00137
      7       3.4640     -0.00000
      8       5.2275     -0.00000
      9       5.3990     -0.00000
     10       7.3781     -0.00000
     11       7.8737     -0.00000
     12      10.3976      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0223      1.00000
      2      -6.6632      1.00000
      3      -4.6600      1.00000
      4      -1.8137      1.00000
      5       1.2070      1.00000
      6       2.2027      1.00137
      7       3.4640     -0.00000
      8       5.2275     -0.00000
      9       5.3990     -0.00000
     10       7.3781     -0.00000
     11       7.8737     -0.00000
     12      10.4044      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1376      1.00000
      2      -4.7732      1.00000
      3      -2.7860      1.00000
      4      -1.1788      1.00000
      5      -0.2052      1.00000
      6       0.7338      1.00000
      7       2.3929      1.02736
      8       3.3833     -0.00001
      9       5.0832     -0.00000
     10       6.8862     -0.00000
     11       7.8857     -0.00000
     12       9.9038      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1376      1.00000
      2      -4.7732      1.00000
      3      -2.7860      1.00000
      4      -1.1788      1.00000
      5      -0.2052      1.00000
      6       0.7338      1.00000
      7       2.3929      1.02736
      8       3.3833     -0.00001
      9       5.0832     -0.00000
     10       6.8862     -0.00000
     11       7.8857     -0.00000
     12       9.8989      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1376      1.00000
      2      -4.7732      1.00000
      3      -2.7860      1.00000
      4      -1.1788      1.00000
      5      -0.2052      1.00000
      6       0.7338      1.00000
      7       2.3929      1.02736
      8       3.3833     -0.00001
      9       5.0832     -0.00000
     10       6.8862     -0.00000
     11       7.8857     -0.00000
     12       9.8900      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8525      1.00000
      2      -3.8093      1.00000
      3      -2.5291      1.00000
      4      -2.4628      1.00000
      5      -0.8118      1.00000
      6       0.0520      1.00000
      7       2.3883      1.02642
      8       2.7511      0.26607
      9       5.2683     -0.00000
     10       5.7073     -0.00000
     11       8.4913      0.00000
     12       9.4607      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8525      1.00000
      2      -3.8093      1.00000
      3      -2.5291      1.00000
      4      -2.4628      1.00000
      5      -0.8118      1.00000
      6       0.0520      1.00000
      7       2.3883      1.02642
      8       2.7511      0.26607
      9       5.2683     -0.00000
     10       5.7073     -0.00000
     11       8.4913      0.00000
     12       9.5702      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8525      1.00000
      2      -3.8093      1.00000
      3      -2.5291      1.00000
      4      -2.4628      1.00000
      5      -0.8118      1.00000
      6       0.0520      1.00000
      7       2.3883      1.02642
      8       2.7511      0.26611
      9       5.2683     -0.00000
     10       5.7073     -0.00000
     11       8.4913      0.00000
     12       9.0703      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7342      1.00000
      2      -9.3870      1.00000
      3      -7.3967      1.00000
      4      -4.5606      1.00000
      5      -1.2810      1.00000
      6       2.6830      0.53748
      7       5.0429     -0.00000
      8       7.0328     -0.00000
      9       7.2107     -0.00000
     10      10.7418      0.00000
     11      10.8297      0.00000
     12      11.3965      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7342      1.00000
      2      -9.3870      1.00000
      3      -7.3967      1.00000
      4      -4.5606      1.00000
      5      -1.2810      1.00000
      6       2.6830      0.53748
      7       5.0429     -0.00000
      8       7.0328     -0.00000
      9       7.2107     -0.00000
     10      10.7418      0.00000
     11      10.8296      0.00000
     12      11.3940      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7342      1.00000
      2      -9.3870      1.00000
      3      -7.3967      1.00000
      4      -4.5606      1.00000
      5      -1.2810      1.00000
      6       2.6830      0.53748
      7       5.0429     -0.00000
      8       7.0328     -0.00000
      9       7.2107     -0.00000
     10      10.7418      0.00000
     11      10.8296      0.00000
     12      11.3942      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
      4      -3.7059      1.00000
      5      -0.4485      1.00000
      6       3.4389     -0.00000
      7       5.6985     -0.00000
      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5812      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
      4      -3.7059      1.00000
      5      -0.4485      1.00000
      6       3.4389     -0.00000
      7       5.6985     -0.00000
      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5821      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
      4      -3.7059      1.00000
      5      -0.4485      1.00000
      6       3.4389     -0.00000
      7       5.6985     -0.00000
      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5800      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
      4      -3.7059      1.00000
      5      -0.4485      1.00000
      6       3.4389     -0.00000
      7       5.6985     -0.00000
      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5815      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
      4      -3.7059      1.00000
      5      -0.4485      1.00000
      6       3.4389     -0.00000
      7       5.6985     -0.00000
      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5812      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
      4      -3.7059      1.00000
      5      -0.4485      1.00000
      6       3.4389     -0.00000
      7       5.6985     -0.00000
      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5981      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
      7       4.7239     -0.00000
      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9701      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
      7       4.7239     -0.00000
      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9701      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
      7       4.7239     -0.00000
      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9701      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
      7       4.7239     -0.00000
      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9701      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
      7       4.7239     -0.00000
      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9701      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
      7       4.7239     -0.00000
      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9701      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47580
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.8253      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47581
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.8267      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47581
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.8269      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47580
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.8271      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47581
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.8268      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47581
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.8271      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
      7       1.7152      1.00000
      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
      7       1.7152      1.00000
      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
      7       1.7152      1.00000
      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
      7       1.7152      1.00000
      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
      7       1.7152      1.00000
      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
      7       1.7152      1.00000
      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8580      1.00000
      2      -7.5024      1.00000
      3      -5.5016      1.00000
      4      -2.6444      1.00000
      5       0.5730      1.00000
      6       4.2355     -0.00000
      7       5.7373     -0.00000
      8       6.1978     -0.00000
      9       6.8472     -0.00000
     10       7.1874     -0.00000
     11       7.3167     -0.00000
     12       8.7222      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8580      1.00000
      2      -7.5024      1.00000
      3      -5.5016      1.00000
      4      -2.6444      1.00000
      5       0.5730      1.00000
      6       4.2355     -0.00000
      7       5.7373     -0.00000
      8       6.1978     -0.00000
      9       6.8472     -0.00000
     10       7.1874     -0.00000
     11       7.3167     -0.00000
     12       8.7222      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8580      1.00000
      2      -7.5024      1.00000
      3      -5.5016      1.00000
      4      -2.6444      1.00000
      5       0.5730      1.00000
      6       4.2355     -0.00000
      7       5.7373     -0.00000
      8       6.1978     -0.00000
      9       6.8472     -0.00000
     10       7.1874     -0.00000
     11       7.3167     -0.00000
     12       8.7222      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14044
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14044
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14044
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14044
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14044
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14044
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5635      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6413     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5635      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6405     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5635      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6396     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5635      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6396     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5635      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6404     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5635      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6394     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2279      1.00000
      2      -3.1788      1.00000
      3      -1.8974      1.00000
      4      -1.8478      1.00000
      5      -0.2114      1.00000
      6       0.6730      1.00000
      7       2.8800     -0.01639
      8       3.1296     -0.00429
      9       4.3188     -0.00000
     10       5.6242     -0.00000
     11       5.9917     -0.00000
     12       6.4449     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2279      1.00000
      2      -3.1788      1.00000
      3      -1.8974      1.00000
      4      -1.8478      1.00000
      5      -0.2114      1.00000
      6       0.6730      1.00000
      7       2.8800     -0.01639
      8       3.1296     -0.00429
      9       4.3188     -0.00000
     10       5.6242     -0.00000
     11       5.9917     -0.00000
     12       6.4449     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2279      1.00000
      2      -3.1788      1.00000
      3      -1.8974      1.00000
      4      -1.8478      1.00000
      5      -0.2114      1.00000
      6       0.6730      1.00000
      7       2.8800     -0.01639
      8       3.1296     -0.00429
      9       4.3188     -0.00000
     10       5.6242     -0.00000
     11       5.9917     -0.00000
     12       6.4449     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7192      1.00000
      2      -4.3520      1.00000
      3      -2.3608      1.00000
      4       0.3208      1.00000
      5       1.5918      1.00000
      6       1.8908      1.00000
      7       3.0093     -0.02415
      8       3.2936     -0.00009
      9       4.0268     -0.00000
     10       4.8064     -0.00000
     11       5.6381     -0.00000
     12       7.2893     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7192      1.00000
      2      -4.3520      1.00000
      3      -2.3608      1.00000
      4       0.3208      1.00000
      5       1.5918      1.00000
      6       1.8908      1.00000
      7       3.0093     -0.02415
      8       3.2936     -0.00009
      9       4.0268     -0.00000
     10       4.8064     -0.00000
     11       5.6381     -0.00000
     12       7.2893     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7192      1.00000
      2      -4.3520      1.00000
      3      -2.3608      1.00000
      4       0.3208      1.00000
      5       1.5918      1.00000
      6       1.8908      1.00000
      7       3.0093     -0.02415
      8       3.2936     -0.00009
      9       4.0268     -0.00000
     10       4.8064     -0.00000
     11       5.6381     -0.00000
     12       7.2893     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3922      1.00000
      2      -1.3025      1.00000
      3      -1.3023      1.00000
      4      -0.0846      1.00000
      5      -0.0508      1.00000
      6      -0.0359      1.00000
      7       1.6725      1.00000
      8       1.6756      1.00000
      9       3.1524     -0.00279
     10       4.9065     -0.00000
     11       5.2625     -0.00000
     12       5.2852     -0.00000
 Fermi energy:         2.6943294772

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3589      1.00000
      2     -10.0141      1.00000
      3      -8.0278      1.00000
      4      -5.2042      1.00000
      5      -1.9108      1.00000
      6       2.0731      1.00006
      7       4.5146     -0.00000
      8       6.5203     -0.00000
      9       6.7150     -0.00000
     10      10.8493      0.00000
     11      10.8575      0.00000
     12      15.5379      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1507      1.00000
      2      -9.8051      1.00000
      3      -7.8175      1.00000
      4      -4.9894      1.00000
      5      -1.7004      1.00000
      6       2.2804      1.00665
      7       4.6923     -0.00000
      8       6.6936     -0.00000
      9       6.8842     -0.00000
     10      10.9630      0.00000
     11      11.0104      0.00000
     12      12.6250      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1507      1.00000
      2      -9.8051      1.00000
      3      -7.8175      1.00000
      4      -4.9894      1.00000
      5      -1.7004      1.00000
      6       2.2804      1.00665
      7       4.6923     -0.00000
      8       6.6936     -0.00000
      9       6.8842     -0.00000
     10      10.9630      0.00000
     11      11.0104      0.00000
     12      12.6250      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1507      1.00000
      2      -9.8051      1.00000
      3      -7.8175      1.00000
      4      -4.9894      1.00000
      5      -1.7004      1.00000
      6       2.2804      1.00665
      7       4.6923     -0.00000
      8       6.6936     -0.00000
      9       6.8842     -0.00000
     10      10.9630      0.00000
     11      11.0104      0.00000
     12      12.6250      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5259      1.00000
      2      -9.1779      1.00000
      3      -7.1863      1.00000
      4      -4.3466      1.00000
      5      -1.0721      1.00000
      6       2.8778     -0.01611
      7       5.2138     -0.00000
      8       7.1835     -0.00000
      9       7.3569     -0.00000
     10       9.1205      0.00000
     11      10.0665      0.00000
     12      11.5154      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5259      1.00000
      2      -9.1779      1.00000
      3      -7.1863      1.00000
      4      -4.3466      1.00000
      5      -1.0721      1.00000
      6       2.8778     -0.01611
      7       5.2138     -0.00000
      8       7.1835     -0.00000
      9       7.3569     -0.00000
     10       9.1205      0.00000
     11      10.0665      0.00000
     12      11.5154      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5259      1.00000
      2      -9.1779      1.00000
      3      -7.1863      1.00000
      4      -4.3466      1.00000
      5      -1.0721      1.00000
      6       2.8778     -0.01611
      7       5.2138     -0.00000
      8       7.1835     -0.00000
      9       7.3569     -0.00000
     10       9.1205      0.00000
     11      10.0665      0.00000
     12      11.5154      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4839      1.00000
      2      -8.1313      1.00000
      3      -6.1336      1.00000
      4      -3.2805      1.00000
      5      -0.0385      1.00000
      6       3.7455     -0.00000
      7       5.3988     -0.00000
      8       6.2516     -0.00000
      9       6.7388     -0.00000
     10       8.0958     -0.00000
     11       8.2427      0.00000
     12       8.6182      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4839      1.00000
      2      -8.1313      1.00000
      3      -6.1336      1.00000
      4      -3.2805      1.00000
      5      -0.0385      1.00000
      6       3.7455     -0.00000
      7       5.3988     -0.00000
      8       6.2516     -0.00000
      9       6.7388     -0.00000
     10       8.0958     -0.00000
     11       8.2427      0.00000
     12       8.6182      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4839      1.00000
      2      -8.1313      1.00000
      3      -6.1336      1.00000
      4      -3.2805      1.00000
      5      -0.0385      1.00000
      6       3.7455     -0.00000
      7       5.3988     -0.00000
      8       6.2516     -0.00000
      9       6.7388     -0.00000
     10       8.0958     -0.00000
     11       8.2427      0.00000
     12       8.6182      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0223      1.00000
      2      -6.6632      1.00000
      3      -4.6600      1.00000
      4      -1.8137      1.00000
      5       1.2070      1.00000
      6       2.2027      1.00137
      7       3.4640     -0.00000
      8       5.2275     -0.00000
      9       5.3990     -0.00000
     10       7.3781     -0.00000
     11       7.8737     -0.00000
     12      10.3796      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0223      1.00000
      2      -6.6632      1.00000
      3      -4.6600      1.00000
      4      -1.8137      1.00000
      5       1.2070      1.00000
      6       2.2027      1.00137
      7       3.4640     -0.00000
      8       5.2275     -0.00000
      9       5.3990     -0.00000
     10       7.3781     -0.00000
     11       7.8737     -0.00000
     12      10.3970      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0223      1.00000
      2      -6.6632      1.00000
      3      -4.6600      1.00000
      4      -1.8137      1.00000
      5       1.2070      1.00000
      6       2.2027      1.00137
      7       3.4640     -0.00000
      8       5.2275     -0.00000
      9       5.3990     -0.00000
     10       7.3781     -0.00000
     11       7.8737     -0.00000
     12      10.3335      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1376      1.00000
      2      -4.7732      1.00000
      3      -2.7860      1.00000
      4      -1.1788      1.00000
      5      -0.2052      1.00000
      6       0.7338      1.00000
      7       2.3929      1.02736
      8       3.3832     -0.00001
      9       5.0832     -0.00000
     10       6.8862     -0.00000
     11       7.8857     -0.00000
     12       9.8993      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1376      1.00000
      2      -4.7732      1.00000
      3      -2.7860      1.00000
      4      -1.1788      1.00000
      5      -0.2052      1.00000
      6       0.7338      1.00000
      7       2.3929      1.02736
      8       3.3832     -0.00001
      9       5.0832     -0.00000
     10       6.8862     -0.00000
     11       7.8857     -0.00000
     12       9.8520      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1376      1.00000
      2      -4.7732      1.00000
      3      -2.7860      1.00000
      4      -1.1788      1.00000
      5      -0.2052      1.00000
      6       0.7338      1.00000
      7       2.3929      1.02736
      8       3.3832     -0.00001
      9       5.0832     -0.00000
     10       6.8862     -0.00000
     11       7.8857     -0.00000
     12       9.8958      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8525      1.00000
      2      -3.8093      1.00000
      3      -2.5291      1.00000
      4      -2.4628      1.00000
      5      -0.8118      1.00000
      6       0.0520      1.00000
      7       2.3883      1.02642
      8       2.7511      0.26612
      9       5.2683     -0.00000
     10       5.7073     -0.00000
     11       8.4913      0.00000
     12       9.0886      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8525      1.00000
      2      -3.8093      1.00000
      3      -2.5291      1.00000
      4      -2.4628      1.00000
      5      -0.8118      1.00000
      6       0.0520      1.00000
      7       2.3883      1.02642
      8       2.7511      0.26611
      9       5.2683     -0.00000
     10       5.7073     -0.00000
     11       8.4913      0.00000
     12       9.1215      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8525      1.00000
      2      -3.8093      1.00000
      3      -2.5291      1.00000
      4      -2.4628      1.00000
      5      -0.8118      1.00000
      6       0.0520      1.00000
      7       2.3883      1.02642
      8       2.7511      0.26613
      9       5.2683     -0.00000
     10       5.7073     -0.00000
     11       8.4913      0.00000
     12       9.0585      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7342      1.00000
      2      -9.3870      1.00000
      3      -7.3967      1.00000
      4      -4.5606      1.00000
      5      -1.2810      1.00000
      6       2.6830      0.53756
      7       5.0429     -0.00000
      8       7.0328     -0.00000
      9       7.2107     -0.00000
     10      10.7418      0.00000
     11      10.8297      0.00000
     12      11.3980      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7342      1.00000
      2      -9.3870      1.00000
      3      -7.3967      1.00000
      4      -4.5606      1.00000
      5      -1.2810      1.00000
      6       2.6830      0.53756
      7       5.0429     -0.00000
      8       7.0328     -0.00000
      9       7.2107     -0.00000
     10      10.7418      0.00000
     11      10.8297      0.00000
     12      11.3965      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7342      1.00000
      2      -9.3870      1.00000
      3      -7.3967      1.00000
      4      -4.5606      1.00000
      5      -1.2810      1.00000
      6       2.6830      0.53756
      7       5.0429     -0.00000
      8       7.0328     -0.00000
      9       7.2107     -0.00000
     10      10.7418      0.00000
     11      10.8297      0.00000
     12      11.3963      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
      4      -3.7059      1.00000
      5      -0.4485      1.00000
      6       3.4389     -0.00000
      7       5.6985     -0.00000
      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5790      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
      4      -3.7059      1.00000
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      6       3.4389     -0.00000
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      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5790      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
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      6       3.4389     -0.00000
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      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5790      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
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      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5790      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
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      5      -0.4485      1.00000
      6       3.4389     -0.00000
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      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5790      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9008      1.00000
      2      -8.5501      1.00000
      3      -6.5548      1.00000
      4      -3.7059      1.00000
      5      -0.4485      1.00000
      6       3.4389     -0.00000
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      8       7.1745     -0.00000
      9       7.7339     -0.00000
     10       8.1553     -0.00000
     11       8.5460      0.00000
     12       9.5790      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
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      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9692      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
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      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9692      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
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      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9692      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
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      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9692      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
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      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9692      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2927      1.00000
      3      -5.2911      1.00000
      4      -2.4348      1.00000
      5       0.7618      1.00000
      6       3.6584     -0.00000
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      8       5.3417     -0.00000
      9       6.7233     -0.00000
     10       7.0939     -0.00000
     11       8.2267      0.00000
     12       8.9692      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
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      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.6681      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
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      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.6685      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47587
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.6687      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47587
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.6737      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47587
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.6722      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9762      1.00000
      2      -5.6128      1.00000
      3      -3.6113      1.00000
      4      -0.8351      1.00000
      5       0.5434      1.00000
      6       1.9358      1.00000
      7       2.6998      0.47587
      8       3.9663     -0.00000
      9       6.0235     -0.00000
     10       6.6102     -0.00000
     11       7.6341     -0.00000
     12       8.6687      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
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      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
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      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
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      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
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      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
      7       1.7152      1.00000
      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8789      1.00000
      2      -3.5181      1.00000
      3      -2.3740      1.00000
      4      -1.6534      1.00000
      5      -0.9184      1.00000
      6       0.9912      1.00000
      7       1.7152      1.00000
      8       3.9130     -0.00000
      9       4.5075     -0.00000
     10       6.7113     -0.00000
     11       7.1781     -0.00000
     12       8.0408     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8580      1.00000
      2      -7.5024      1.00000
      3      -5.5016      1.00000
      4      -2.6444      1.00000
      5       0.5730      1.00000
      6       4.2355     -0.00000
      7       5.7373     -0.00000
      8       6.1978     -0.00000
      9       6.8472     -0.00000
     10       7.1874     -0.00000
     11       7.3167     -0.00000
     12       8.7222      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8580      1.00000
      2      -7.5024      1.00000
      3      -5.5016      1.00000
      4      -2.6444      1.00000
      5       0.5730      1.00000
      6       4.2355     -0.00000
      7       5.7373     -0.00000
      8       6.1978     -0.00000
      9       6.8472     -0.00000
     10       7.1874     -0.00000
     11       7.3167     -0.00000
     12       8.7222      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8580      1.00000
      2      -7.5024      1.00000
      3      -5.5016      1.00000
      4      -2.6444      1.00000
      5       0.5730      1.00000
      6       4.2355     -0.00000
      7       5.7373     -0.00000
      8       6.1978     -0.00000
      9       6.8472     -0.00000
     10       7.1874     -0.00000
     11       7.3167     -0.00000
     12       8.7222      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14046
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14046
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14046
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14046
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14046
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3952      1.00000
      2      -6.0328      1.00000
      3      -4.0289      1.00000
      4      -1.1910      1.00000
      5       1.7905      1.00000
      6       2.7912      0.14046
      7       4.0350     -0.00000
      8       4.8241     -0.00000
      9       5.6982     -0.00000
     10       5.9461     -0.00000
     11       6.6309     -0.00000
     12       7.7821     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5636      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6421     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5636      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6423     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5636      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6433     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5636      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6432     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5636      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6437     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5090      1.00000
      2      -4.1427      1.00000
      3      -2.1624      1.00000
      4      -0.5636      1.00000
      5       0.3949      1.00000
      6       1.3330      1.00000
      7       2.9411     -0.03544
      8       3.7708     -0.00000
      9       4.4822     -0.00000
     10       5.4224     -0.00000
     11       6.1992     -0.00000
     12       7.6426     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2279      1.00000
      2      -3.1788      1.00000
      3      -1.8974      1.00000
      4      -1.8478      1.00000
      5      -0.2114      1.00000
      6       0.6730      1.00000
      7       2.8800     -0.01638
      8       3.1296     -0.00429
      9       4.3188     -0.00000
     10       5.6242     -0.00000
     11       5.9917     -0.00000
     12       6.4449     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2279      1.00000
      2      -3.1788      1.00000
      3      -1.8974      1.00000
      4      -1.8478      1.00000
      5      -0.2114      1.00000
      6       0.6730      1.00000
      7       2.8800     -0.01638
      8       3.1296     -0.00429
      9       4.3188     -0.00000
     10       5.6242     -0.00000
     11       5.9917     -0.00000
     12       6.4449     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2279      1.00000
      2      -3.1788      1.00000
      3      -1.8974      1.00000
      4      -1.8478      1.00000
      5      -0.2114      1.00000
      6       0.6730      1.00000
      7       2.8800     -0.01638
      8       3.1296     -0.00429
      9       4.3188     -0.00000
     10       5.6242     -0.00000
     11       5.9917     -0.00000
     12       6.4449     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7192      1.00000
      2      -4.3520      1.00000
      3      -2.3608      1.00000
      4       0.3208      1.00000
      5       1.5918      1.00000
      6       1.8908      1.00000
      7       3.0093     -0.02415
      8       3.2936     -0.00009
      9       4.0268     -0.00000
     10       4.8064     -0.00000
     11       5.6380     -0.00000
     12       7.2893     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7192      1.00000
      2      -4.3520      1.00000
      3      -2.3608      1.00000
      4       0.3208      1.00000
      5       1.5918      1.00000
      6       1.8908      1.00000
      7       3.0093     -0.02415
      8       3.2936     -0.00009
      9       4.0268     -0.00000
     10       4.8064     -0.00000
     11       5.6380     -0.00000
     12       7.2893     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7192      1.00000
      2      -4.3520      1.00000
      3      -2.3608      1.00000
      4       0.3208      1.00000
      5       1.5918      1.00000
      6       1.8908      1.00000
      7       3.0093     -0.02415
      8       3.2936     -0.00009
      9       4.0268     -0.00000
     10       4.8064     -0.00000
     11       5.6380     -0.00000
     12       7.2893     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6221      1.00000
      2      -2.2662      1.00000
      3      -1.1299      1.00000
      4      -0.4464      1.00000
      5       0.3013      1.00000
      6       1.2597      1.00000
      7       2.1342      1.00027
      8       2.2855      1.00696
      9       3.5329     -0.00000
     10       4.8144     -0.00000
     11       5.4737     -0.00000
     12       5.7634     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3922      1.00000
      2      -1.3025      1.00000
      3      -1.3023      1.00000
      4      -0.0846      1.00000
      5      -0.0508      1.00000
      6      -0.0359      1.00000
      7       1.6725      1.00000
      8       1.6756      1.00000
      9       3.1524     -0.00279
     10       4.9065     -0.00000
     11       5.2625     -0.00000
     12       5.2852     -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
115.993 -61.954   0.000  -0.112   0.000  -0.000  -0.019  -0.000
-61.954  33.091  -0.000   0.051  -0.000   0.000   0.011   0.000
  0.000  -0.000   2.113  -0.000  -0.000  -0.328   0.000   0.000
 -0.112   0.051  -0.000   1.683   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
 -0.019   0.011   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      0.0014
    FORHF :  cpu time    265.4234: real time    267.3836
    FORNL :  cpu time      0.3679: real time      0.3733
    FORCOR:  cpu time      1.8654: real time      1.8765
    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
 -----------------------------------------------------------------------------------------------
   -.211E-06 0.828E-06 0.156E+03   0.409E-13 0.246E-13 -.155E+03   0.118E-06 -.109E-05 -.123E+01
   -.113E-05 0.468E-05 0.524E+02   -.143E-12 -.828E-13 -.523E+02   0.810E-06 -.470E-05 -.741E-02
   -.473E-06 -.235E-05 -.533E+02   0.150E-12 0.933E-13 0.531E+02   0.643E-06 0.200E-05 0.165E+00
   -.145E-05 0.105E-05 -.156E+03   -.469E-13 -.303E-13 0.155E+03   0.159E-05 -.101E-05 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.159E-05 0.548E-05 0.208E-01   0.721E-15 0.484E-14 0.000E+00   0.316E-05 -.479E-05 -.269E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.032573
      1.42873      0.82488      2.33311        -0.000000      0.000000      0.107882
      2.85746      1.64976      4.63533         0.000001      0.000000     -0.029088
      0.00000      0.00000      7.00045        -0.000000     -0.000000     -0.046220
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000     -0.007051


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94289128 eV

  energy  without entropy=      -10.93965366  energy(sigma->0) =      -10.94181207
 
 d Force =-0.7921312E-03[-0.905E-03,-0.679E-03]  d Energy =-0.7887945E-03-0.334E-05
 d Force = 0.2581846E+01[ 0.258E+01, 0.259E+01]  d Ewald  = 0.2581846E+01-0.540E-06


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


    POTLOK:  cpu time      1.8684: real time      1.8799


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.144E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.9509
 eigenvalue spectrum of G is  8.9509


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


    WAVPRE:  cpu time      0.0054: real time      0.1378
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0544: real time      0.0550
    POTLOK:  cpu time      1.8582: real time      1.8713
    EDDIAG:  cpu time    320.9535: real time    323.6263
    CHARGE:  cpu time      0.2006: real time      0.2022
 writing wavefunctions
     LOOP+:  cpu time   4810.5061: real time   4851.3237


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


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2147: real time      1.2200
    TRIAL :  cpu time    322.0446: real time    324.7148
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    324.1156: real time    326.7993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7028036E-02  (-0.3826337E-02)
 number of electron      12.0000000 magnetization      -0.0000176
 augmentation part       -0.0012380 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -513.29406561
  -exchange      EXHF   =        26.52006246
  -V(xc)+E(xc)   XCENC  =       -66.88132259
  PAW double counting   =     81090.04869754   -81009.28508429
  entropy T*S    EENTRO =        -0.00372656
  eigenvalues    EBANDS =       -35.54051714
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93585782 eV

  energy without entropy =      -10.93213126  energy(sigma->0) =      -10.93461564
  exchange ACFDT corr.  =        -0.00485936  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2197: real time      1.2252
    TRIAL :  cpu time    322.4412: real time    325.1124
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    324.5100: real time    327.1943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2971171E-02  (-0.2712690E-02)
 number of electron      12.0000000 magnetization      -0.0000190
 augmentation part       -0.0012114 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -513.88983311
  -exchange      EXHF   =        26.52470733
  -V(xc)+E(xc)   XCENC  =       -66.87982454
  PAW double counting   =     81098.06654720   -81017.30308006
  entropy T*S    EENTRO =        -0.00376085
  eigenvalues    EBANDS =       -34.95366427
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93882899 eV

  energy without entropy =      -10.93506814  energy(sigma->0) =      -10.93757538
  exchange ACFDT corr.  =        -0.00494247  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6480
    SETDIJ:  cpu time      1.2192: real time      1.2246
    TRIAL :  cpu time    322.4591: real time    325.1385
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.5254: real time    327.2179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2099854E-02  (-0.1682131E-02)
 number of electron      12.0000000 magnetization      -0.0000192
 augmentation part       -0.0011781 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.28953472
  -exchange      EXHF   =        26.52855518
  -V(xc)+E(xc)   XCENC  =       -66.87858773
  PAW double counting   =     81109.41753328   -81028.65404005
  entropy T*S    EENTRO =        -0.00376166
  eigenvalues    EBANDS =       -34.56113898
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94092885 eV

  energy without entropy =      -10.93716718  energy(sigma->0) =      -10.93967496
  exchange ACFDT corr.  =        -0.00495996  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6486
    SETDIJ:  cpu time      1.2273: real time      1.2330
    TRIAL :  cpu time    322.1259: real time    324.7983
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.2022: real time    326.8869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1310914E-02  (-0.9396058E-03)
 number of electron      12.0000000 magnetization      -0.0000189
 augmentation part       -0.0011453 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.27649905
  -exchange      EXHF   =        26.52977499
  -V(xc)+E(xc)   XCENC  =       -66.87822179
  PAW double counting   =     81120.23122201   -81039.46757793
  entropy T*S    EENTRO =        -0.00374756
  eigenvalues    EBANDS =       -34.57722135
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94223976 eV

  energy without entropy =      -10.93849220  energy(sigma->0) =      -10.94099058
  exchange ACFDT corr.  =        -0.00491759  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2302: real time      1.2357
    TRIAL :  cpu time    322.4991: real time    325.1539
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.5772: real time    327.2454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7287012E-03  (-0.5188686E-03)
 number of electron      12.0000000 magnetization      -0.0000185
 augmentation part       -0.0011180 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.08524344
  -exchange      EXHF   =        26.52943680
  -V(xc)+E(xc)   XCENC  =       -66.87837305
  PAW double counting   =     81130.94045205   -81050.17671679
  entropy T*S    EENTRO =        -0.00374007
  eigenvalues    EBANDS =       -34.76882149
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94296846 eV

  energy without entropy =      -10.93922840  energy(sigma->0) =      -10.94172177
  exchange ACFDT corr.  =        -0.00487945  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2271: real time      1.2328
    TRIAL :  cpu time    322.6192: real time    325.2940
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    324.6950: real time    327.3829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4015170E-03  (-0.2954279E-03)
 number of electron      12.0000000 magnetization      -0.0000181
 augmentation part       -0.0010971 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -513.97758929
  -exchange      EXHF   =        26.52904901
  -V(xc)+E(xc)   XCENC  =       -66.87853231
  PAW double counting   =     81142.35221080   -81061.58831886
  entropy T*S    EENTRO =        -0.00374358
  eigenvalues    EBANDS =       -34.87649428
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94336998 eV

  energy without entropy =      -10.93962640  energy(sigma->0) =      -10.94212212
  exchange ACFDT corr.  =        -0.00487490  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6479
    SETDIJ:  cpu time      1.2281: real time      1.2337
    TRIAL :  cpu time    322.5494: real time    325.2048
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    324.6257: real time    327.2941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2365236E-03  (-0.1795404E-03)
 number of electron      12.0000000 magnetization      -0.0000176
 augmentation part       -0.0010817 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.00125453
  -exchange      EXHF   =        26.52908504
  -V(xc)+E(xc)   XCENC  =       -66.87854493
  PAW double counting   =     81154.75569014   -81073.99176674
  entropy T*S    EENTRO =        -0.00374950
  eigenvalues    EBANDS =       -34.85311691
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94360650 eV

  energy without entropy =      -10.93985700  energy(sigma->0) =      -10.94235667
  exchange ACFDT corr.  =        -0.00486820  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2231: real time      1.2286
    TRIAL :  cpu time    322.8027: real time    325.4550
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    324.8749: real time    327.5402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405545E-03  (-0.1000249E-03)
 number of electron      12.0000000 magnetization      -0.0000170
 augmentation part       -0.0010701 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.06126740
  -exchange      EXHF   =        26.52927786
  -V(xc)+E(xc)   XCENC  =       -66.87850115
  PAW double counting   =     81166.36899738   -81085.60507350
  entropy T*S    EENTRO =        -0.00375114
  eigenvalues    EBANDS =       -34.79347577
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94374706 eV

  energy without entropy =      -10.93999592  energy(sigma->0) =      -10.94249668
  exchange ACFDT corr.  =        -0.00486616  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2204: real time      1.2257
    TRIAL :  cpu time    322.6175: real time    325.2735
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    324.6861: real time    327.3549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8337767E-04  (-0.6951955E-04)
 number of electron      12.0000000 magnetization      -0.0000164
 augmentation part       -0.0010604 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.08085718
  -exchange      EXHF   =        26.52936341
  -V(xc)+E(xc)   XCENC  =       -66.87848955
  PAW double counting   =     81176.66048370   -81095.89657868
  entropy T*S    EENTRO =        -0.00374894
  eigenvalues    EBANDS =       -34.77404602
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94383044 eV

  energy without entropy =      -10.94008149  energy(sigma->0) =      -10.94258079
  exchange ACFDT corr.  =        -0.00485980  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2250: real time      1.2306
    TRIAL :  cpu time    322.9231: real time    325.6069
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2022: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    324.9964: real time    327.6932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5832553E-04  (-0.4173904E-04)
 number of electron      12.0000000 magnetization      -0.0000158
 augmentation part       -0.0010515 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.05958796
  -exchange      EXHF   =        26.52932434
  -V(xc)+E(xc)   XCENC  =       -66.87851554
  PAW double counting   =     81186.55794060   -81105.79407497
  entropy T*S    EENTRO =        -0.00374649
  eigenvalues    EBANDS =       -34.79527131
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94388876 eV

  energy without entropy =      -10.94014227  energy(sigma->0) =      -10.94263993
  exchange ACFDT corr.  =        -0.00484473  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2238: real time      1.2292
    TRIAL :  cpu time    322.8175: real time    325.4712
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.8889: real time    327.5557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3433185E-04  (-0.2375628E-04)
 number of electron      12.0000000 magnetization      -0.0000152
 augmentation part       -0.0010436 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.03720799
  -exchange      EXHF   =        26.52930789
  -V(xc)+E(xc)   XCENC  =       -66.87852902
  PAW double counting   =     81197.06744081   -81116.30360185
  entropy T*S    EENTRO =        -0.00374572
  eigenvalues    EBANDS =       -34.81763146
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94392309 eV

  energy without entropy =      -10.94017737  energy(sigma->0) =      -10.94267452
  exchange ACFDT corr.  =        -0.00483921  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2259: real time      1.2316
    TRIAL :  cpu time    322.4448: real time    325.1173
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.5191: real time    327.2044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1977767E-04  (-0.1375545E-04)
 number of electron      12.0000000 magnetization      -0.0000146
 augmentation part       -0.0010363 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.03719027
  -exchange      EXHF   =        26.52939712
  -V(xc)+E(xc)   XCENC  =       -66.87850286
  PAW double counting   =     81207.95377685   -81127.18989982
  entropy T*S    EENTRO =        -0.00374596
  eigenvalues    EBANDS =       -34.81782319
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94394287 eV

  energy without entropy =      -10.94019691  energy(sigma->0) =      -10.94269422
  exchange ACFDT corr.  =        -0.00483223  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2271: real time      1.2327
    TRIAL :  cpu time    322.1239: real time    324.7856
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.1990: real time    326.8737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137066E-04  (-0.7886203E-05)
 number of electron      12.0000000 magnetization      -0.0000141
 augmentation part       -0.0010303 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.05148622
  -exchange      EXHF   =        26.52953566
  -V(xc)+E(xc)   XCENC  =       -66.87845844
  PAW double counting   =     81219.12159944   -81138.35772247
  entropy T*S    EENTRO =        -0.00374579
  eigenvalues    EBANDS =       -34.80372126
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94395424 eV

  energy without entropy =      -10.94020845  energy(sigma->0) =      -10.94270565
  exchange ACFDT corr.  =        -0.00482761  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6481
    SETDIJ:  cpu time      1.2256: real time      1.2316
    TRIAL :  cpu time    322.4133: real time    325.0755
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    322.0869: real time    324.7624
    CHARGE:  cpu time      0.2018: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    646.5744: real time    651.9251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6531569E-05  (-0.4567144E-05)
 number of electron      12.0000000 magnetization      -0.0000136
 augmentation part       -0.0010257 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.59061186
  -Hartree energ DENC   =      -514.06255865
  -exchange      EXHF   =        26.52966928
  -V(xc)+E(xc)   XCENC  =       -66.87842694
  PAW double counting   =     81229.31423406   -81148.55034796
  entropy T*S    EENTRO =        -0.00374466
  eigenvalues    EBANDS =       -34.79279646
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94396077 eV

  energy without entropy =      -10.94021611  energy(sigma->0) =      -10.94271255
  exchange ACFDT corr.  =        -0.00482339  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0854


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4456       2 -70.3576       3 -70.3619       4 -70.4543
 
 
 
 E-fermi :   2.6999     XC(G=0):  -4.7738     alpha+bet : -8.1680

 Fermi energy:         2.6998698057

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3785      1.00000
      2     -10.0138      1.00000
      3      -8.0317      1.00000
      4      -5.1815      1.00000
      5      -1.8998      1.00000
      6       2.1159      1.00013
      7       4.5226     -0.00000
      8       6.5249     -0.00000
      9       6.7248     -0.00000
     10      10.8563      0.00000
     11      10.8628      0.00000
     12      15.5193      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1704      1.00000
      2      -9.8049      1.00000
      3      -7.8215      1.00000
      4      -4.9669      1.00000
      5      -1.6899      1.00000
      6       2.3220      1.01071
      7       4.7001     -0.00000
      8       6.6980     -0.00000
      9       6.8937     -0.00000
     10      10.9744      0.00000
     11      11.0090      0.00000
     12      12.6080      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1704      1.00000
      2      -9.8049      1.00000
      3      -7.8215      1.00000
      4      -4.9669      1.00000
      5      -1.6899      1.00000
      6       2.3220      1.01071
      7       4.7001     -0.00000
      8       6.6980     -0.00000
      9       6.8937     -0.00000
     10      10.9744      0.00000
     11      11.0090      0.00000
     12      12.6080      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1704      1.00000
      2      -9.8049      1.00000
      3      -7.8215      1.00000
      4      -4.9669      1.00000
      5      -1.6899      1.00000
      6       2.3220      1.01071
      7       4.7001     -0.00000
      8       6.6980     -0.00000
      9       6.8937     -0.00000
     10      10.9744      0.00000
     11      11.0090      0.00000
     12      12.6080      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5458      1.00000
      2      -9.1778      1.00000
      3      -7.1907      1.00000
      4      -4.3247      1.00000
      5      -1.0626      1.00000
      6       2.9157     -0.03062
      7       5.2208     -0.00000
      8       7.1860     -0.00000
      9       7.3647     -0.00000
     10       9.1012      0.00000
     11      10.0668      0.00000
     12      11.5058      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5458      1.00000
      2      -9.1778      1.00000
      3      -7.1907      1.00000
      4      -4.3247      1.00000
      5      -1.0626      1.00000
      6       2.9157     -0.03062
      7       5.2208     -0.00000
      8       7.1860     -0.00000
      9       7.3647     -0.00000
     10       9.1012      0.00000
     11      10.0668      0.00000
     12      11.5051      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5458      1.00000
      2      -9.1778      1.00000
      3      -7.1907      1.00000
      4      -4.3247      1.00000
      5      -1.0626      1.00000
      6       2.9157     -0.03062
      7       5.2208     -0.00000
      8       7.1860     -0.00000
      9       7.3647     -0.00000
     10       9.1012      0.00000
     11      10.0668      0.00000
     12      11.5051      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.1315      1.00000
      3      -6.1386      1.00000
      4      -3.2594      1.00000
      5      -0.0305      1.00000
      6       3.7729     -0.00000
      7       5.3866     -0.00000
      8       6.2505     -0.00000
      9       6.7400     -0.00000
     10       8.0978     -0.00000
     11       8.2431      0.00000
     12       8.6216      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.1315      1.00000
      3      -6.1386      1.00000
      4      -3.2594      1.00000
      5      -0.0305      1.00000
      6       3.7729     -0.00000
      7       5.3866     -0.00000
      8       6.2505     -0.00000
      9       6.7400     -0.00000
     10       8.0978     -0.00000
     11       8.2431      0.00000
     12       8.6216      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.1315      1.00000
      3      -6.1386      1.00000
      4      -3.2594      1.00000
      5      -0.0305      1.00000
      6       3.7729     -0.00000
      7       5.3866     -0.00000
      8       6.2505     -0.00000
      9       6.7400     -0.00000
     10       8.0978     -0.00000
     11       8.2431      0.00000
     12       8.6216      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0434      1.00000
      2      -6.6637      1.00000
      3      -4.6656      1.00000
      4      -1.7937      1.00000
      5       1.2077      1.00000
      6       2.1842      1.00079
      7       3.4632     -0.00000
      8       5.2339     -0.00000
      9       5.4161     -0.00000
     10       7.3833     -0.00000
     11       7.8916     -0.00000
     12      10.3652      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0434      1.00000
      2      -6.6637      1.00000
      3      -4.6656      1.00000
      4      -1.7937      1.00000
      5       1.2077      1.00000
      6       2.1842      1.00079
      7       3.4632     -0.00000
      8       5.2339     -0.00000
      9       5.4161     -0.00000
     10       7.3833     -0.00000
     11       7.8916     -0.00000
     12      10.3671      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0434      1.00000
      2      -6.6637      1.00000
      3      -4.6656      1.00000
      4      -1.7937      1.00000
      5       1.2077      1.00000
      6       2.1842      1.00079
      7       3.4632     -0.00000
      8       5.2339     -0.00000
      9       5.4161     -0.00000
     10       7.3833     -0.00000
     11       7.8916     -0.00000
     12      10.3821      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1597      1.00000
      2      -4.7741      1.00000
      3      -2.7924      1.00000
      4      -1.2015      1.00000
      5      -0.1965      1.00000
      6       0.7406      1.00000
      7       2.3879      1.02468
      8       3.3893     -0.00001
      9       5.1025     -0.00000
     10       6.9143     -0.00000
     11       7.8930     -0.00000
     12       9.8800      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1597      1.00000
      2      -4.7741      1.00000
      3      -2.7924      1.00000
      4      -1.2015      1.00000
      5      -0.1965      1.00000
      6       0.7406      1.00000
      7       2.3879      1.02468
      8       3.3893     -0.00001
      9       5.1025     -0.00000
     10       6.9143     -0.00000
     11       7.8930     -0.00000
     12       9.8706      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1597      1.00000
      2      -4.7741      1.00000
      3      -2.7924      1.00000
      4      -1.2015      1.00000
      5      -0.1965      1.00000
      6       0.7406      1.00000
      7       2.3879      1.02468
      8       3.3893     -0.00001
      9       5.1025     -0.00000
     10       6.9143     -0.00000
     11       7.8930     -0.00000
     12       9.8522      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8745      1.00000
      2      -3.8344      1.00000
      3      -2.5296      1.00000
      4      -2.4656      1.00000
      5      -0.8182      1.00000
      6       0.0462      1.00000
      7       2.4051      1.02864
      8       2.7741      0.21624
      9       5.2722     -0.00000
     10       5.7179     -0.00000
     11       8.5185      0.00000
     12       9.3854      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8745      1.00000
      2      -3.8343      1.00000
      3      -2.5296      1.00000
      4      -2.4656      1.00000
      5      -0.8182      1.00000
      6       0.0462      1.00000
      7       2.4051      1.02864
      8       2.7741      0.21623
      9       5.2722     -0.00000
     10       5.7179     -0.00000
     11       8.5185      0.00000
     12       9.5001      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8744      1.00000
      2      -3.8344      1.00000
      3      -2.5296      1.00000
      4      -2.4656      1.00000
      5      -0.8182      1.00000
      6       0.0462      1.00000
      7       2.4052      1.02864
      8       2.7741      0.21628
      9       5.2722     -0.00000
     10       5.7179     -0.00000
     11       8.5185      0.00000
     12       9.0666      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7540      1.00000
      2      -9.3869      1.00000
      3      -7.4010      1.00000
      4      -4.5385      1.00000
      5      -1.2712      1.00000
      6       2.7221      0.41889
      7       5.0502     -0.00000
      8       7.0364     -0.00000
      9       7.2195     -0.00000
     10      10.7271      0.00000
     11      10.8085      0.00000
     12      11.4040      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7540      1.00000
      2      -9.3869      1.00000
      3      -7.4010      1.00000
      4      -4.5385      1.00000
      5      -1.2712      1.00000
      6       2.7221      0.41889
      7       5.0502     -0.00000
      8       7.0364     -0.00000
      9       7.2195     -0.00000
     10      10.7271      0.00000
     11      10.8085      0.00000
     12      11.4025      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7540      1.00000
      2      -9.3869      1.00000
      3      -7.4010      1.00000
      4      -4.5385      1.00000
      5      -1.2712      1.00000
      6       2.7221      0.41889
      7       5.0502     -0.00000
      8       7.0364     -0.00000
      9       7.2195     -0.00000
     10      10.7271      0.00000
     11      10.8085      0.00000
     12      11.4021      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5619      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5622      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5614      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5621      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5619      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5682      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3495     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9668      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3495     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9668      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3495     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9668      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3495     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9668      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3495     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9668      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3495     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9668      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47942
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.7632      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47942
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.7649      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47942
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.7650      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47942
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.7653      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47942
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.7649      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47942
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.7653      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9017      1.00000
      2      -3.5193      1.00000
      3      -2.3981      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
      6       0.9889      1.00000
      7       1.7299      1.00000
      8       3.9313     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9017      1.00000
      2      -3.5193      1.00000
      3      -2.3981      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
      6       0.9889      1.00000
      7       1.7299      1.00000
      8       3.9313     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9017      1.00000
      2      -3.5193      1.00000
      3      -2.3981      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
      6       0.9889      1.00000
      7       1.7299      1.00000
      8       3.9313     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9017      1.00000
      2      -3.5193      1.00000
      3      -2.3981      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
      6       0.9889      1.00000
      7       1.7299      1.00000
      8       3.9313     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9017      1.00000
      2      -3.5193      1.00000
      3      -2.3981      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
      6       0.9889      1.00000
      7       1.7299      1.00000
      8       3.9313     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9017      1.00000
      2      -3.5193      1.00000
      3      -2.3981      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
      6       0.9889      1.00000
      7       1.7299      1.00000
      8       3.9313     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8787      1.00000
      2      -7.5028      1.00000
      3      -5.5069      1.00000
      4      -2.6237      1.00000
      5       0.5804      1.00000
      6       4.2576     -0.00000
      7       5.7223     -0.00000
      8       6.1806     -0.00000
      9       6.8448     -0.00000
     10       7.1864     -0.00000
     11       7.3187     -0.00000
     12       8.7181      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8787      1.00000
      2      -7.5028      1.00000
      3      -5.5069      1.00000
      4      -2.6237      1.00000
      5       0.5804      1.00000
      6       4.2576     -0.00000
      7       5.7223     -0.00000
      8       6.1806     -0.00000
      9       6.8448     -0.00000
     10       7.1864     -0.00000
     11       7.3187     -0.00000
     12       8.7181      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8787      1.00000
      2      -7.5028      1.00000
      3      -5.5069      1.00000
      4      -2.6237      1.00000
      5       0.5804      1.00000
      6       4.2576     -0.00000
      7       5.7223     -0.00000
      8       6.1806     -0.00000
      9       6.8448     -0.00000
     10       7.1864     -0.00000
     11       7.3187     -0.00000
     12       8.7181      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21907
      7       4.0340     -0.00000
      8       4.8070     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6420     -0.00000
     12       7.7844     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21907
      7       4.0340     -0.00000
      8       4.8070     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6420     -0.00000
     12       7.7844     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21907
      7       4.0340     -0.00000
      8       4.8070     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6420     -0.00000
     12       7.7844     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21907
      7       4.0340     -0.00000
      8       4.8070     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6420     -0.00000
     12       7.7844     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21907
      7       4.0340     -0.00000
      8       4.8070     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6420     -0.00000
     12       7.7844     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21907
      7       4.0340     -0.00000
      8       4.8070     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6420     -0.00000
     12       7.7844     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1437      1.00000
      3      -2.1690      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6420     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1437      1.00000
      3      -2.1690      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6415     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1437      1.00000
      3      -2.1690      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6410     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1437      1.00000
      3      -2.1690      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6410     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1437      1.00000
      3      -2.1690      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6415     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1437      1.00000
      3      -2.1690      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6408     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2499      1.00000
      2      -3.2040      1.00000
      3      -1.8978      1.00000
      4      -1.8509      1.00000
      5      -0.2182      1.00000
      6       0.6672      1.00000
      7       2.8954     -0.02207
      8       3.1401     -0.00412
      9       4.3097     -0.00000
     10       5.6239     -0.00000
     11       5.9941     -0.00000
     12       6.4564     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2499      1.00000
      2      -3.2040      1.00000
      3      -1.8978      1.00000
      4      -1.8509      1.00000
      5      -0.2182      1.00000
      6       0.6672      1.00000
      7       2.8954     -0.02207
      8       3.1401     -0.00412
      9       4.3097     -0.00000
     10       5.6239     -0.00000
     11       5.9941     -0.00000
     12       6.4564     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2499      1.00000
      2      -3.2040      1.00000
      3      -1.8978      1.00000
      4      -1.8509      1.00000
      5      -0.2182      1.00000
      6       0.6672      1.00000
      7       2.8954     -0.02207
      8       3.1401     -0.00412
      9       4.3097     -0.00000
     10       5.6239     -0.00000
     11       5.9941     -0.00000
     12       6.4564     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7413      1.00000
      2      -4.3530      1.00000
      3      -2.3674      1.00000
      4       0.3352      1.00000
      5       1.5715      1.00000
      6       1.8682      1.00000
      7       3.0063     -0.02644
      8       3.2925     -0.00012
      9       4.0321     -0.00000
     10       4.8005     -0.00000
     11       5.6332     -0.00000
     12       7.3149     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7413      1.00000
      2      -4.3530      1.00000
      3      -2.3674      1.00000
      4       0.3352      1.00000
      5       1.5715      1.00000
      6       1.8682      1.00000
      7       3.0063     -0.02644
      8       3.2925     -0.00012
      9       4.0321     -0.00000
     10       4.8005     -0.00000
     11       5.6332     -0.00000
     12       7.3149     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7413      1.00000
      2      -4.3530      1.00000
      3      -2.3674      1.00000
      4       0.3352      1.00000
      5       1.5715      1.00000
      6       1.8682      1.00000
      7       3.0063     -0.02644
      8       3.2925     -0.00012
      9       4.0321     -0.00000
     10       4.8005     -0.00000
     11       5.6332     -0.00000
     12       7.3149     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6452      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6452      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6452      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6452      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6452      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6452      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4125      1.00000
      2      -1.3282      1.00000
      3      -1.3279      1.00000
      4      -0.0853      1.00000
      5      -0.0575      1.00000
      6      -0.0350      1.00000
      7       1.6664      1.00000
      8       1.6690      1.00000
      9       3.1480     -0.00346
     10       4.9197     -0.00000
     11       5.2876     -0.00000
     12       5.3062     -0.00000
 Fermi energy:         2.6998698057

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3785      1.00000
      2     -10.0138      1.00000
      3      -8.0317      1.00000
      4      -5.1816      1.00000
      5      -1.8999      1.00000
      6       2.1159      1.00013
      7       4.5226     -0.00000
      8       6.5249     -0.00000
      9       6.7248     -0.00000
     10      10.8563      0.00000
     11      10.8628      0.00000
     12      15.5159      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1704      1.00000
      2      -9.8049      1.00000
      3      -7.8215      1.00000
      4      -4.9669      1.00000
      5      -1.6899      1.00000
      6       2.3220      1.01070
      7       4.7001     -0.00000
      8       6.6980     -0.00000
      9       6.8937     -0.00000
     10      10.9744      0.00000
     11      11.0090      0.00000
     12      12.6080      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1704      1.00000
      2      -9.8049      1.00000
      3      -7.8215      1.00000
      4      -4.9669      1.00000
      5      -1.6899      1.00000
      6       2.3220      1.01070
      7       4.7001     -0.00000
      8       6.6980     -0.00000
      9       6.8937     -0.00000
     10      10.9744      0.00000
     11      11.0090      0.00000
     12      12.6080      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1704      1.00000
      2      -9.8049      1.00000
      3      -7.8215      1.00000
      4      -4.9669      1.00000
      5      -1.6899      1.00000
      6       2.3220      1.01070
      7       4.7001     -0.00000
      8       6.6980     -0.00000
      9       6.8937     -0.00000
     10      10.9744      0.00000
     11      11.0090      0.00000
     12      12.6080      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5458      1.00000
      2      -9.1778      1.00000
      3      -7.1907      1.00000
      4      -4.3247      1.00000
      5      -1.0626      1.00000
      6       2.9156     -0.03061
      7       5.2208     -0.00000
      8       7.1860     -0.00000
      9       7.3647     -0.00000
     10       9.1011      0.00000
     11      10.0668      0.00000
     12      11.5049      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5458      1.00000
      2      -9.1778      1.00000
      3      -7.1907      1.00000
      4      -4.3247      1.00000
      5      -1.0626      1.00000
      6       2.9156     -0.03061
      7       5.2208     -0.00000
      8       7.1860     -0.00000
      9       7.3647     -0.00000
     10       9.1011      0.00000
     11      10.0668      0.00000
     12      11.5049      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5458      1.00000
      2      -9.1778      1.00000
      3      -7.1907      1.00000
      4      -4.3247      1.00000
      5      -1.0626      1.00000
      6       2.9156     -0.03061
      7       5.2208     -0.00000
      8       7.1860     -0.00000
      9       7.3647     -0.00000
     10       9.1011      0.00000
     11      10.0668      0.00000
     12      11.5050      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.1315      1.00000
      3      -6.1386      1.00000
      4      -3.2594      1.00000
      5      -0.0305      1.00000
      6       3.7729     -0.00000
      7       5.3866     -0.00000
      8       6.2505     -0.00000
      9       6.7400     -0.00000
     10       8.0978     -0.00000
     11       8.2431      0.00000
     12       8.6215      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.1315      1.00000
      3      -6.1386      1.00000
      4      -3.2594      1.00000
      5      -0.0305      1.00000
      6       3.7729     -0.00000
      7       5.3866     -0.00000
      8       6.2505     -0.00000
      9       6.7400     -0.00000
     10       8.0978     -0.00000
     11       8.2431      0.00000
     12       8.6215      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.1315      1.00000
      3      -6.1386      1.00000
      4      -3.2594      1.00000
      5      -0.0305      1.00000
      6       3.7729     -0.00000
      7       5.3866     -0.00000
      8       6.2505     -0.00000
      9       6.7400     -0.00000
     10       8.0978     -0.00000
     11       8.2431      0.00000
     12       8.6215      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0434      1.00000
      2      -6.6637      1.00000
      3      -4.6656      1.00000
      4      -1.7937      1.00000
      5       1.2077      1.00000
      6       2.1842      1.00079
      7       3.4632     -0.00000
      8       5.2339     -0.00000
      9       5.4161     -0.00000
     10       7.3833     -0.00000
     11       7.8916     -0.00000
     12      10.3271      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0434      1.00000
      2      -6.6637      1.00000
      3      -4.6656      1.00000
      4      -1.7937      1.00000
      5       1.2077      1.00000
      6       2.1842      1.00079
      7       3.4632     -0.00000
      8       5.2339     -0.00000
      9       5.4161     -0.00000
     10       7.3833     -0.00000
     11       7.8916     -0.00000
     12      10.3662      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0434      1.00000
      2      -6.6637      1.00000
      3      -4.6656      1.00000
      4      -1.7937      1.00000
      5       1.2077      1.00000
      6       2.1842      1.00079
      7       3.4632     -0.00000
      8       5.2339     -0.00000
      9       5.4161     -0.00000
     10       7.3833     -0.00000
     11       7.8916     -0.00000
     12      10.2331      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1597      1.00000
      2      -4.7742      1.00000
      3      -2.7924      1.00000
      4      -1.2015      1.00000
      5      -0.1965      1.00000
      6       0.7406      1.00000
      7       2.3879      1.02468
      8       3.3893     -0.00001
      9       5.1025     -0.00000
     10       6.9143     -0.00000
     11       7.8930     -0.00000
     12       9.8693      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1597      1.00000
      2      -4.7742      1.00000
      3      -2.7924      1.00000
      4      -1.2015      1.00000
      5      -0.1965      1.00000
      6       0.7406      1.00000
      7       2.3879      1.02468
      8       3.3893     -0.00001
      9       5.1025     -0.00000
     10       6.9143     -0.00000
     11       7.8930     -0.00000
     12       9.7794      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1597      1.00000
      2      -4.7742      1.00000
      3      -2.7924      1.00000
      4      -1.2015      1.00000
      5      -0.1965      1.00000
      6       0.7406      1.00000
      7       2.3879      1.02468
      8       3.3893     -0.00001
      9       5.1025     -0.00000
     10       6.9143     -0.00000
     11       7.8930     -0.00000
     12       9.8640      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8745      1.00000
      2      -3.8344      1.00000
      3      -2.5297      1.00000
      4      -2.4656      1.00000
      5      -0.8182      1.00000
      6       0.0462      1.00000
      7       2.4051      1.02864
      8       2.7740      0.21632
      9       5.2722     -0.00000
     10       5.7179     -0.00000
     11       8.5185      0.00000
     12       9.0727      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8745      1.00000
      2      -3.8344      1.00000
      3      -2.5297      1.00000
      4      -2.4656      1.00000
      5      -0.8182      1.00000
      6       0.0462      1.00000
      7       2.4051      1.02864
      8       2.7740      0.21632
      9       5.2722     -0.00000
     10       5.7179     -0.00000
     11       8.5185      0.00000
     12       9.0801      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8745      1.00000
      2      -3.8344      1.00000
      3      -2.5297      1.00000
      4      -2.4656      1.00000
      5      -0.8182      1.00000
      6       0.0462      1.00000
      7       2.4051      1.02864
      8       2.7740      0.21633
      9       5.2722     -0.00000
     10       5.7179     -0.00000
     11       8.5185      0.00000
     12       9.0641      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7540      1.00000
      2      -9.3869      1.00000
      3      -7.4010      1.00000
      4      -4.5385      1.00000
      5      -1.2712      1.00000
      6       2.7221      0.41893
      7       5.0502     -0.00000
      8       7.0364     -0.00000
      9       7.2195     -0.00000
     10      10.7271      0.00000
     11      10.8085      0.00000
     12      11.4054      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7540      1.00000
      2      -9.3869      1.00000
      3      -7.4010      1.00000
      4      -4.5385      1.00000
      5      -1.2712      1.00000
      6       2.7221      0.41893
      7       5.0502     -0.00000
      8       7.0364     -0.00000
      9       7.2195     -0.00000
     10      10.7271      0.00000
     11      10.8085      0.00000
     12      11.4041      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7540      1.00000
      2      -9.3869      1.00000
      3      -7.4010      1.00000
      4      -4.5385      1.00000
      5      -1.2712      1.00000
      6       2.7221      0.41893
      7       5.0502     -0.00000
      8       7.0364     -0.00000
      9       7.2195     -0.00000
     10      10.7271      0.00000
     11      10.8085      0.00000
     12      11.4045      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5609      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5609      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5609      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
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      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5609      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5609      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9210      1.00000
      2      -8.5502      1.00000
      3      -6.5595      1.00000
      4      -3.6845      1.00000
      5      -0.4399      1.00000
      6       3.4726     -0.00000
      7       5.7046     -0.00000
      8       7.1581     -0.00000
      9       7.7370     -0.00000
     10       8.1584      0.00000
     11       8.5433      0.00000
     12       9.5609      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3494     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9660      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3494     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9660      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3494     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9660      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3494     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9660      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3494     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9660      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6699      1.00000
      2      -7.2931      1.00000
      3      -5.2965      1.00000
      4      -2.4143      1.00000
      5       0.7687      1.00000
      6       3.6424     -0.00000
      7       4.7381     -0.00000
      8       5.3494     -0.00000
      9       6.7235     -0.00000
     10       7.0910     -0.00000
     11       8.2097      0.00000
     12       8.9660      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47950
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.5797      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47950
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.5801      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47950
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.5803      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47950
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.5866      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47950
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.5852      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.6136      1.00000
      3      -3.6174      1.00000
      4      -0.8182      1.00000
      5       0.5226      1.00000
      6       1.9339      1.00000
      7       2.7055      0.47950
      8       3.9599     -0.00000
      9       6.0440     -0.00000
     10       6.6309     -0.00000
     11       7.6232     -0.00000
     12       8.5803      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9018      1.00000
      2      -3.5193      1.00000
      3      -2.3982      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
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      8       3.9312     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9018      1.00000
      2      -3.5193      1.00000
      3      -2.3982      1.00000
      4      -1.6602      1.00000
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      6       0.9889      1.00000
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      8       3.9312     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9018      1.00000
      2      -3.5193      1.00000
      3      -2.3982      1.00000
      4      -1.6602      1.00000
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      6       0.9889      1.00000
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      8       3.9312     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9018      1.00000
      2      -3.5193      1.00000
      3      -2.3982      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
      6       0.9889      1.00000
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      8       3.9312     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9018      1.00000
      2      -3.5193      1.00000
      3      -2.3982      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
      6       0.9889      1.00000
      7       1.7299      1.00000
      8       3.9312     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9018      1.00000
      2      -3.5193      1.00000
      3      -2.3982      1.00000
      4      -1.6602      1.00000
      5      -0.9192      1.00000
      6       0.9889      1.00000
      7       1.7299      1.00000
      8       3.9312     -0.00000
      9       4.5145     -0.00000
     10       6.7145     -0.00000
     11       7.1694     -0.00000
     12       8.0547     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8787      1.00000
      2      -7.5028      1.00000
      3      -5.5069      1.00000
      4      -2.6237      1.00000
      5       0.5804      1.00000
      6       4.2576     -0.00000
      7       5.7223     -0.00000
      8       6.1806     -0.00000
      9       6.8448     -0.00000
     10       7.1864     -0.00000
     11       7.3187     -0.00000
     12       8.7181      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8787      1.00000
      2      -7.5028      1.00000
      3      -5.5069      1.00000
      4      -2.6237      1.00000
      5       0.5804      1.00000
      6       4.2576     -0.00000
      7       5.7223     -0.00000
      8       6.1806     -0.00000
      9       6.8448     -0.00000
     10       7.1864     -0.00000
     11       7.3187     -0.00000
     12       8.7181      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8787      1.00000
      2      -7.5028      1.00000
      3      -5.5069      1.00000
      4      -2.6237      1.00000
      5       0.5804      1.00000
      6       4.2576     -0.00000
      7       5.7223     -0.00000
      8       6.1806     -0.00000
      9       6.8448     -0.00000
     10       7.1864     -0.00000
     11       7.3187     -0.00000
     12       8.7181      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21912
      7       4.0340     -0.00000
      8       4.8069     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6419     -0.00000
     12       7.7844     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21912
      7       4.0340     -0.00000
      8       4.8069     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6419     -0.00000
     12       7.7844     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21912
      7       4.0340     -0.00000
      8       4.8069     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6419     -0.00000
     12       7.7844     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21912
      7       4.0340     -0.00000
      8       4.8069     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6419     -0.00000
     12       7.7844     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21912
      7       4.0340     -0.00000
      8       4.8069     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6419     -0.00000
     12       7.7844     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0335      1.00000
      3      -4.0348      1.00000
      4      -1.1715      1.00000
      5       1.7909      1.00000
      6       2.7723      0.21912
      7       4.0340     -0.00000
      8       4.8069     -0.00000
      9       5.6915     -0.00000
     10       5.9599     -0.00000
     11       6.6419     -0.00000
     12       7.7844     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1438      1.00000
      3      -2.1691      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6425     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1438      1.00000
      3      -2.1691      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6426     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1438      1.00000
      3      -2.1691      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6433     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1438      1.00000
      3      -2.1691      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6432     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1438      1.00000
      3      -2.1691      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6435     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5313      1.00000
      2      -4.1438      1.00000
      3      -2.1691      1.00000
      4      -0.5861      1.00000
      5       0.4033      1.00000
      6       1.3388      1.00000
      7       2.9359     -0.03505
      8       3.7680     -0.00000
      9       4.4711     -0.00000
     10       5.4293     -0.00000
     11       6.2077     -0.00000
     12       7.6428     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2499      1.00000
      2      -3.2040      1.00000
      3      -1.8978      1.00000
      4      -1.8510      1.00000
      5      -0.2183      1.00000
      6       0.6672      1.00000
      7       2.8954     -0.02207
      8       3.1401     -0.00412
      9       4.3097     -0.00000
     10       5.6239     -0.00000
     11       5.9941     -0.00000
     12       6.4564     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2499      1.00000
      2      -3.2040      1.00000
      3      -1.8978      1.00000
      4      -1.8510      1.00000
      5      -0.2183      1.00000
      6       0.6672      1.00000
      7       2.8954     -0.02207
      8       3.1401     -0.00412
      9       4.3097     -0.00000
     10       5.6239     -0.00000
     11       5.9941     -0.00000
     12       6.4564     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2499      1.00000
      2      -3.2040      1.00000
      3      -1.8978      1.00000
      4      -1.8510      1.00000
      5      -0.2183      1.00000
      6       0.6672      1.00000
      7       2.8954     -0.02207
      8       3.1401     -0.00412
      9       4.3097     -0.00000
     10       5.6239     -0.00000
     11       5.9941     -0.00000
     12       6.4564     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7413      1.00000
      2      -4.3530      1.00000
      3      -2.3674      1.00000
      4       0.3352      1.00000
      5       1.5715      1.00000
      6       1.8682      1.00000
      7       3.0063     -0.02644
      8       3.2925     -0.00012
      9       4.0321     -0.00000
     10       4.8005     -0.00000
     11       5.6331     -0.00000
     12       7.3149     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7413      1.00000
      2      -4.3530      1.00000
      3      -2.3674      1.00000
      4       0.3352      1.00000
      5       1.5715      1.00000
      6       1.8682      1.00000
      7       3.0063     -0.02644
      8       3.2925     -0.00012
      9       4.0321     -0.00000
     10       4.8005     -0.00000
     11       5.6331     -0.00000
     12       7.3149     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7413      1.00000
      2      -4.3530      1.00000
      3      -2.3674      1.00000
      4       0.3352      1.00000
      5       1.5715      1.00000
      6       1.8682      1.00000
      7       3.0063     -0.02644
      8       3.2925     -0.00012
      9       4.0321     -0.00000
     10       4.8005     -0.00000
     11       5.6331     -0.00000
     12       7.3149     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6453      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6453      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6453      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6453      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6453      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6453      1.00000
      2      -2.2677      1.00000
      3      -1.1538      1.00000
      4      -0.4538      1.00000
      5       0.3005      1.00000
      6       1.2373      1.00000
      7       2.1310      1.00021
      8       2.2880      1.00642
      9       3.5431     -0.00000
     10       4.8130     -0.00000
     11       5.4893     -0.00000
     12       5.7697     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4125      1.00000
      2      -1.3282      1.00000
      3      -1.3280      1.00000
      4      -0.0853      1.00000
      5      -0.0575      1.00000
      6      -0.0350      1.00000
      7       1.6664      1.00000
      8       1.6690      1.00000
      9       3.1480     -0.00346
     10       4.9197     -0.00000
     11       5.2876     -0.00000
     12       5.3062     -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  15.782  -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  13.803  -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  15.782  -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
116.025 -61.971   0.000  -0.132   0.000  -0.000  -0.016  -0.000
-61.971  33.100  -0.000   0.061  -0.000   0.000   0.010   0.000
  0.000  -0.000   2.113   0.000  -0.000  -0.328   0.000   0.000
 -0.132   0.061   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
 -0.016   0.010   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      0.0014
    FORHF :  cpu time    265.3878: real time    267.3499
    FORNL :  cpu time      0.3666: real time      0.3719
    FORCOR:  cpu time      1.8710: real time      1.8822
    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
 -----------------------------------------------------------------------------------------------
   0.642E-06 -.346E-06 0.157E+03   0.409E-13 0.246E-13 -.156E+03   -.379E-06 0.424E-06 -.120E+01
   0.148E-05 -.191E-05 0.528E+02   -.146E-12 -.845E-13 -.527E+02   -.143E-05 0.177E-05 -.631E-01
   -.328E-06 -.446E-05 -.535E+02   0.148E-12 0.933E-13 0.533E+02   0.845E-06 0.528E-05 0.201E+00
   0.254E-05 -.342E-05 -.156E+03   -.415E-13 -.286E-13 0.155E+03   -.278E-05 0.384E-05 0.107E+01
 -----------------------------------------------------------------------------------------------
   0.249E-05 -.119E-04 0.666E-02   0.721E-15 0.484E-14 0.000E+00   -.375E-05 0.113E-04 -.472E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.021507
      1.42873      0.82488      2.33311        -0.000000     -0.000001      0.075223
      2.85746      1.64976      4.62279         0.000001      0.000001     -0.010818
      0.00000      0.00000      6.98187        -0.000000      0.000000     -0.042898
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.006848


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94396077 eV

  energy  without entropy=      -10.94021611  energy(sigma->0) =      -10.94271255
 
 d Force = 0.1078116E-02[ 0.933E-03, 0.122E-02]  d Energy = 0.1069494E-02 0.862E-05
 d Force =-0.3543084E+01[-0.355E+01,-0.354E+01]  d Ewald  =-0.3543086E+01 0.110E-05


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


    POTLOK:  cpu time      1.8662: real time      1.8775


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.944E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  17.4778
 eigenvalue spectrum of G is 17.4778


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


    WAVPRE:  cpu time      0.0058: real time      0.1345
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0560: real time      0.0563
    POTLOK:  cpu time      1.8680: real time      1.8802
    EDDIAG:  cpu time    321.9651: real time    324.6357
    CHARGE:  cpu time      0.2007: real time      0.2025
 writing wavefunctions
     LOOP+:  cpu time   5460.3041: real time   5506.4600


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


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2163: real time      1.2218
    TRIAL :  cpu time    321.8768: real time    324.5420
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    323.9485: real time    326.6274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8340773E-02  (-0.4433928E-02)
 number of electron      12.0000000 magnetization      -0.0000201
 augmentation part       -0.0010731 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -516.98698923
  -exchange      EXHF   =        26.54941360
  -V(xc)+E(xc)   XCENC  =       -66.87216364
  PAW double counting   =     81112.10938560   -81031.34732747
  entropy T*S    EENTRO =        -0.00375385
  eigenvalues    EBANDS =       -35.67165789
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93561347 eV

  energy without entropy =      -10.93185961  energy(sigma->0) =      -10.93436218
  exchange ACFDT corr.  =        -0.00495041  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2173: real time      1.2230
    TRIAL :  cpu time    322.0748: real time    324.7425
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    324.1406: real time    326.8216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3448101E-02  (-0.3128500E-02)
 number of electron      12.0000000 magnetization      -0.0000220
 augmentation part       -0.0010452 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.64245541
  -exchange      EXHF   =        26.55458974
  -V(xc)+E(xc)   XCENC  =       -66.87049312
  PAW double counting   =     81118.12198309   -81037.36006977
  entropy T*S    EENTRO =        -0.00374494
  eigenvalues    EBANDS =       -35.02634753
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93906157 eV

  energy without entropy =      -10.93531663  energy(sigma->0) =      -10.93781326
  exchange ACFDT corr.  =        -0.00501317  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2185: real time      1.2238
    TRIAL :  cpu time    322.6741: real time    325.3399
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2023: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    324.7414: real time    327.4205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2401766E-02  (-0.1894944E-02)
 number of electron      12.0000000 magnetization      -0.0000224
 augmentation part       -0.0010103 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -518.08847872
  -exchange      EXHF   =        26.55892213
  -V(xc)+E(xc)   XCENC  =       -66.86909788
  PAW double counting   =     81127.44044764   -81046.67857920
  entropy T*S    EENTRO =        -0.00374085
  eigenvalues    EBANDS =       -34.58841766
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94146334 eV

  energy without entropy =      -10.93772248  energy(sigma->0) =      -10.94021638
  exchange ACFDT corr.  =        -0.00499693  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2229: real time      1.2285
    TRIAL :  cpu time    322.6547: real time    325.3204
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2024: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    324.7266: real time    327.4052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1473107E-02  (-0.1071732E-02)
 number of electron      12.0000000 magnetization      -0.0000221
 augmentation part       -0.0009760 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -518.08452704
  -exchange      EXHF   =        26.56035128
  -V(xc)+E(xc)   XCENC  =       -66.86865851
  PAW double counting   =     81136.26603592   -81055.50405845
  entropy T*S    EENTRO =        -0.00373629
  eigenvalues    EBANDS =       -34.59582408
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94293644 eV

  energy without entropy =      -10.93920015  energy(sigma->0) =      -10.94169101
  exchange ACFDT corr.  =        -0.00497878  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2195: real time      1.2250
    TRIAL :  cpu time    322.6374: real time    325.3185
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.7049: real time    327.3991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8324306E-03  (-0.6026667E-03)
 number of electron      12.0000000 magnetization      -0.0000217
 augmentation part       -0.0009480 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.88004029
  -exchange      EXHF   =        26.55999942
  -V(xc)+E(xc)   XCENC  =       -66.86881518
  PAW double counting   =     81144.99382509   -81064.23166627
  entropy T*S    EENTRO =        -0.00372760
  eigenvalues    EBANDS =       -34.80082063
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94376887 eV

  energy without entropy =      -10.94004127  energy(sigma->0) =      -10.94252634
  exchange ACFDT corr.  =        -0.00493915  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2284: real time      1.2340
    TRIAL :  cpu time    322.7152: real time    325.3935
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.7913: real time    327.4826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4688193E-03  (-0.3506441E-03)
 number of electron      12.0000000 magnetization      -0.0000213
 augmentation part       -0.0009272 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.76020168
  -exchange      EXHF   =        26.55952520
  -V(xc)+E(xc)   XCENC  =       -66.86900966
  PAW double counting   =     81154.64432409   -81073.88202070
  entropy T*S    EENTRO =        -0.00371596
  eigenvalues    EBANDS =       -34.92061263
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94423769 eV

  energy without entropy =      -10.94052173  energy(sigma->0) =      -10.94299904
  exchange ACFDT corr.  =        -0.00490379  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6484
    SETDIJ:  cpu time      1.2229: real time      1.2283
    TRIAL :  cpu time    322.4008: real time    325.0579
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    324.4718: real time    327.1417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2811637E-03  (-0.2127046E-03)
 number of electron      12.0000000 magnetization      -0.0000208
 augmentation part       -0.0009125 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.78163537
  -exchange      EXHF   =        26.55950493
  -V(xc)+E(xc)   XCENC  =       -66.86904756
  PAW double counting   =     81165.54411732   -81084.78177870
  entropy T*S    EENTRO =        -0.00370327
  eigenvalues    EBANDS =       -34.89944881
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94451886 eV

  energy without entropy =      -10.94081559  energy(sigma->0) =      -10.94328443
  exchange ACFDT corr.  =        -0.00488329  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2188: real time      1.2244
    TRIAL :  cpu time    322.5218: real time    325.2203
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2023: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    324.5888: real time    327.3006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1673315E-03  (-0.1198918E-03)
 number of electron      12.0000000 magnetization      -0.0000203
 augmentation part       -0.0009018 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.84379466
  -exchange      EXHF   =        26.55968391
  -V(xc)+E(xc)   XCENC  =       -66.86901429
  PAW double counting   =     81176.04592459   -81095.28359306
  entropy T*S    EENTRO =        -0.00369118
  eigenvalues    EBANDS =       -34.83767468
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94468619 eV

  energy without entropy =      -10.94099500  energy(sigma->0) =      -10.94345579
  exchange ACFDT corr.  =        -0.00486514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2194: real time      1.2248
    TRIAL :  cpu time    322.7860: real time    325.4943
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2024: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    324.8541: real time    327.5757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004623E-03  (-0.8329153E-04)
 number of electron      12.0000000 magnetization      -0.0000197
 augmentation part       -0.0008926 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.86386161
  -exchange      EXHF   =        26.55977378
  -V(xc)+E(xc)   XCENC  =       -66.86900739
  PAW double counting   =     81185.61290041   -81104.85056940
  entropy T*S    EENTRO =        -0.00368039
  eigenvalues    EBANDS =       -34.81781653
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94478665 eV

  energy without entropy =      -10.94110626  energy(sigma->0) =      -10.94355985
  exchange ACFDT corr.  =        -0.00484636  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2186: real time      1.2243
    TRIAL :  cpu time    322.2748: real time    324.9596
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.3407: real time    327.0388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7005275E-04  (-0.5002306E-04)
 number of electron      12.0000000 magnetization      -0.0000190
 augmentation part       -0.0008838 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.84128338
  -exchange      EXHF   =        26.55974240
  -V(xc)+E(xc)   XCENC  =       -66.86903541
  PAW double counting   =     81195.36872639   -81114.60645377
  entropy T*S    EENTRO =        -0.00367055
  eigenvalues    EBANDS =       -34.84035783
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94485670 eV

  energy without entropy =      -10.94118615  energy(sigma->0) =      -10.94363319
  exchange ACFDT corr.  =        -0.00482741  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2242: real time      1.2301
    TRIAL :  cpu time    322.0672: real time    324.7381
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    324.1393: real time    326.8233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4128806E-04  (-0.2845526E-04)
 number of electron      12.0000000 magnetization      -0.0000184
 augmentation part       -0.0008754 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.81800386
  -exchange      EXHF   =        26.55973482
  -V(xc)+E(xc)   XCENC  =       -66.86904912
  PAW double counting   =     81206.29758484   -81125.53531506
  entropy T*S    EENTRO =        -0.00366120
  eigenvalues    EBANDS =       -34.86366434
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94489799 eV

  energy without entropy =      -10.94123679  energy(sigma->0) =      -10.94367759
  exchange ACFDT corr.  =        -0.00480999  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2269: real time      1.2326
    TRIAL :  cpu time    322.2629: real time    324.9502
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    324.3372: real time    327.0377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2377636E-04  (-0.1654283E-04)
 number of electron      12.0000000 magnetization      -0.0000179
 augmentation part       -0.0008678 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.81816544
  -exchange      EXHF   =        26.55983234
  -V(xc)+E(xc)   XCENC  =       -66.86902284
  PAW double counting   =     81218.49716535   -81137.73489244
  entropy T*S    EENTRO =        -0.00365232
  eigenvalues    EBANDS =       -34.86366282
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94492177 eV

  energy without entropy =      -10.94126945  energy(sigma->0) =      -10.94370433
  exchange ACFDT corr.  =        -0.00479506  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2199: real time      1.2254
    TRIAL :  cpu time    322.6502: real time    325.3325
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    324.7189: real time    327.4142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1376723E-04  (-0.9544181E-05)
 number of electron      12.0000000 magnetization      -0.0000174
 augmentation part       -0.0008617 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.83325017
  -exchange      EXHF   =        26.55997591
  -V(xc)+E(xc)   XCENC  =       -66.86897793
  PAW double counting   =     81230.75080293   -81149.98849944
  entropy T*S    EENTRO =        -0.00364426
  eigenvalues    EBANDS =       -34.84881980
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94493553 eV

  energy without entropy =      -10.94129127  energy(sigma->0) =      -10.94372078
  exchange ACFDT corr.  =        -0.00478237  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2229: real time      1.2288
    TRIAL :  cpu time    322.6503: real time    325.3224
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    322.2131: real time    324.9027
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    646.9342: real time    652.3094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7935669E-05  (-0.5507625E-05)
 number of electron      12.0000000 magnetization      -0.0000169
 augmentation part       -0.0008573 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.37805213
  -Hartree energ DENC   =      -517.84485571
  -exchange      EXHF   =        26.56010559
  -V(xc)+E(xc)   XCENC  =       -66.86894654
  PAW double counting   =     81241.74915930   -81160.98687907
  entropy T*S    EENTRO =        -0.00363725
  eigenvalues    EBANDS =       -34.83733849
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94494347 eV

  energy without entropy =      -10.94130622  energy(sigma->0) =      -10.94373105
  exchange ACFDT corr.  =        -0.00477126  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1437


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4433       2 -70.3451       3 -70.3482       4 -70.4498
 
 
 
 E-fermi :   2.7058     XC(G=0):  -4.7714     alpha+bet : -8.1680

 Fermi energy:         2.7057838014

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3977      1.00000
      2     -10.0159      1.00000
      3      -8.0338      1.00000
      4      -5.1567      1.00000
      5      -1.8875      1.00000
      6       2.1625      1.00038
      7       4.5289     -0.00000
      8       6.5299     -0.00000
      9       6.7294     -0.00000
     10      10.8428      0.00000
     11      10.8829      0.00000
     12      15.4977      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1897      1.00000
      2      -9.8070      1.00000
      3      -7.8237      1.00000
      4      -4.9423      1.00000
      5      -1.6780      1.00000
      6       2.3672      1.01813
      7       4.7060     -0.00000
      8       6.7026     -0.00000
      9       6.8981     -0.00000
     10      10.9793      0.00000
     11      11.0082      0.00000
     12      12.5913      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1897      1.00000
      2      -9.8070      1.00000
      3      -7.8237      1.00000
      4      -4.9423      1.00000
      5      -1.6780      1.00000
      6       2.3672      1.01813
      7       4.7060     -0.00000
      8       6.7026     -0.00000
      9       6.8981     -0.00000
     10      10.9793      0.00000
     11      11.0082      0.00000
     12      12.5913      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1897      1.00000
      2      -9.8070      1.00000
      3      -7.8237      1.00000
      4      -4.9423      1.00000
      5      -1.6780      1.00000
      6       2.3672      1.01813
      7       4.7060     -0.00000
      8       6.7026     -0.00000
      9       6.8981     -0.00000
     10      10.9793      0.00000
     11      11.0082      0.00000
     12      12.5913      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5655      1.00000
      2      -9.1801      1.00000
      3      -7.1933      1.00000
      4      -4.3007      1.00000
      5      -1.0519      1.00000
      6       2.9567     -0.03545
      7       5.2259     -0.00000
      8       7.1885     -0.00000
      9       7.3675     -0.00000
     10       9.0818      0.00000
     11      10.0648      0.00000
     12      11.4949      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5655      1.00000
      2      -9.1801      1.00000
      3      -7.1933      1.00000
      4      -4.3007      1.00000
      5      -1.0519      1.00000
      6       2.9567     -0.03545
      7       5.2259     -0.00000
      8       7.1885     -0.00000
      9       7.3675     -0.00000
     10       9.0818      0.00000
     11      10.0648      0.00000
     12      11.4944      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5655      1.00000
      2      -9.1801      1.00000
      3      -7.1933      1.00000
      4      -4.3007      1.00000
      5      -1.0519      1.00000
      6       2.9567     -0.03545
      7       5.2259     -0.00000
      8       7.1885     -0.00000
      9       7.3675     -0.00000
     10       9.0818      0.00000
     11      10.0648      0.00000
     12      11.4944      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5243      1.00000
      2      -8.1341      1.00000
      3      -6.1418      1.00000
      4      -3.2362      1.00000
      5      -0.0213      1.00000
      6       3.8023     -0.00000
      7       5.3743     -0.00000
      8       6.2476     -0.00000
      9       6.7390     -0.00000
     10       8.0984     -0.00000
     11       8.2418      0.00000
     12       8.6247      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5243      1.00000
      2      -8.1341      1.00000
      3      -6.1418      1.00000
      4      -3.2362      1.00000
      5      -0.0213      1.00000
      6       3.8023     -0.00000
      7       5.3743     -0.00000
      8       6.2476     -0.00000
      9       6.7390     -0.00000
     10       8.0984     -0.00000
     11       8.2418      0.00000
     12       8.6247      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5243      1.00000
      2      -8.1341      1.00000
      3      -6.1418      1.00000
      4      -3.2362      1.00000
      5      -0.0213      1.00000
      6       3.8023     -0.00000
      7       5.3743     -0.00000
      8       6.2476     -0.00000
      9       6.7390     -0.00000
     10       8.0984     -0.00000
     11       8.2418      0.00000
     12       8.6247      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6667      1.00000
      3      -4.6696      1.00000
      4      -1.7718      1.00000
      5       1.2090      1.00000
      6       2.1657      1.00044
      7       3.4599     -0.00000
      8       5.2388     -0.00000
      9       5.4388     -0.00000
     10       7.3861     -0.00000
     11       7.9112     -0.00000
     12      10.3229      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6667      1.00000
      3      -4.6696      1.00000
      4      -1.7718      1.00000
      5       1.2090      1.00000
      6       2.1657      1.00044
      7       3.4599     -0.00000
      8       5.2388     -0.00000
      9       5.4388     -0.00000
     10       7.3861     -0.00000
     11       7.9112     -0.00000
     12      10.3258      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6667      1.00000
      3      -4.6696      1.00000
      4      -1.7718      1.00000
      5       1.2090      1.00000
      6       2.1657      1.00044
      7       3.4599     -0.00000
      8       5.2388     -0.00000
      9       5.4388     -0.00000
     10       7.3861     -0.00000
     11       7.9112     -0.00000
     12      10.3583      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1818      1.00000
      2      -4.7777      1.00000
      3      -2.7973      1.00000
      4      -1.2243      1.00000
      5      -0.1885      1.00000
      6       0.7471      1.00000
      7       2.3844      1.02248
      8       3.3967     -0.00001
      9       5.1235     -0.00000
     10       6.9445     -0.00000
     11       7.9015     -0.00000
     12       9.8533      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1818      1.00000
      2      -4.7777      1.00000
      3      -2.7973      1.00000
      4      -1.2243      1.00000
      5      -0.1885      1.00000
      6       0.7471      1.00000
      7       2.3844      1.02248
      8       3.3967     -0.00001
      9       5.1235     -0.00000
     10       6.9445     -0.00000
     11       7.9015     -0.00000
     12       9.8352      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1818      1.00000
      2      -4.7777      1.00000
      3      -2.7973      1.00000
      4      -1.2243      1.00000
      5      -0.1885      1.00000
      6       0.7471      1.00000
      7       2.3844      1.02248
      8       3.3967     -0.00001
      9       5.1235     -0.00000
     10       6.9445     -0.00000
     11       7.9015     -0.00000
     12       9.7992      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -3.8591      1.00000
      3      -2.5329      1.00000
      4      -2.4710      1.00000
      5      -0.8231      1.00000
      6       0.0418      1.00000
      7       2.4230      1.03110
      8       2.7998      0.15382
      9       5.2769     -0.00000
     10       5.7300     -0.00000
     11       8.5480      0.00000
     12       9.2032      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -3.8591      1.00000
      3      -2.5329      1.00000
      4      -2.4710      1.00000
      5      -0.8231      1.00000
      6       0.0418      1.00000
      7       2.4230      1.03110
      8       2.7998      0.15381
      9       5.2769     -0.00000
     10       5.7300     -0.00000
     11       8.5480      0.00000
     12       9.4325      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -3.8591      1.00000
      3      -2.5329      1.00000
      4      -2.4710      1.00000
      5      -0.8231      1.00000
      6       0.0418      1.00000
      7       2.4230      1.03110
      8       2.7998      0.15384
      9       5.2769     -0.00000
     10       5.7300     -0.00000
     11       8.5480      0.00000
     12       9.0768      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7736      1.00000
      2      -9.3891      1.00000
      3      -7.4035      1.00000
      4      -4.5144      1.00000
      5      -1.2601      1.00000
      6       2.7646      0.27381
      7       5.0556     -0.00000
      8       7.0402     -0.00000
      9       7.2231     -0.00000
     10      10.7127      0.00000
     11      10.7856      0.00000
     12      11.4120      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7736      1.00000
      2      -9.3891      1.00000
      3      -7.4035      1.00000
      4      -4.5144      1.00000
      5      -1.2601      1.00000
      6       2.7646      0.27380
      7       5.0556     -0.00000
      8       7.0402     -0.00000
      9       7.2231     -0.00000
     10      10.7126      0.00000
     11      10.7856      0.00000
     12      11.4116      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7736      1.00000
      2      -9.3891      1.00000
      3      -7.4035      1.00000
      4      -4.5144      1.00000
      5      -1.2601      1.00000
      6       2.7646      0.27380
      7       5.0556     -0.00000
      8       7.0402     -0.00000
      9       7.2231     -0.00000
     10      10.7126      0.00000
     11      10.7856      0.00000
     12      11.4103      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5431      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5431      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5429      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5432      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5430      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5455      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3917      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9632      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3917      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9632      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3917      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9632      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3917      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9632      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3917      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9632      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3917      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9632      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47930
      8       3.9551     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.6901      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47930
      8       3.9551     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.6919      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47930
      8       3.9551     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.6921      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47930
      8       3.9551     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.6924      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47930
      8       3.9551     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.6920      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47930
      8       3.9551     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.6925      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
      7       1.7467      1.00000
      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
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      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
      7       1.7467      1.00000
      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
      7       1.7467      1.00000
      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
      7       1.7467      1.00000
      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
      7       1.7467      1.00000
      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8991      1.00000
      2      -7.5056      1.00000
      3      -5.5105      1.00000
      4      -2.6010      1.00000
      5       0.5888      1.00000
      6       4.2812     -0.00000
      7       5.7065     -0.00000
      8       6.1638     -0.00000
      9       6.8402     -0.00000
     10       7.1829     -0.00000
     11       7.3185     -0.00000
     12       8.7162      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8991      1.00000
      2      -7.5056      1.00000
      3      -5.5105      1.00000
      4      -2.6010      1.00000
      5       0.5888      1.00000
      6       4.2812     -0.00000
      7       5.7065     -0.00000
      8       6.1638     -0.00000
      9       6.8402     -0.00000
     10       7.1829     -0.00000
     11       7.3185     -0.00000
     12       8.7162      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8991      1.00000
      2      -7.5056      1.00000
      3      -5.5105      1.00000
      4      -2.6010      1.00000
      5       0.5888      1.00000
      6       4.2812     -0.00000
      7       5.7065     -0.00000
      8       6.1638     -0.00000
      9       6.8402     -0.00000
     10       7.1829     -0.00000
     11       7.3185     -0.00000
     12       8.7162      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1501      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30970
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1501      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30970
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1501      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30970
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1501      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30970
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1501      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30970
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1501      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30970
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1474      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9319     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6458     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1474      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9319     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6457     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1474      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9319     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6454     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1474      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9319     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6454     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1474      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9319     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6456     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1474      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9319     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6454     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2725      1.00000
      2      -3.2289      1.00000
      3      -1.9008      1.00000
      4      -1.8568      1.00000
      5      -0.2236      1.00000
      6       0.6629      1.00000
      7       2.9115     -0.02744
      8       3.1520     -0.00369
      9       4.3015     -0.00000
     10       5.6219     -0.00000
     11       5.9971     -0.00000
     12       6.4687     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2725      1.00000
      2      -3.2289      1.00000
      3      -1.9008      1.00000
      4      -1.8568      1.00000
      5      -0.2236      1.00000
      6       0.6629      1.00000
      7       2.9115     -0.02744
      8       3.1520     -0.00369
      9       4.3015     -0.00000
     10       5.6219     -0.00000
     11       5.9971     -0.00000
     12       6.4687     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2725      1.00000
      2      -3.2289      1.00000
      3      -1.9008      1.00000
      4      -1.8568      1.00000
      5      -0.2236      1.00000
      6       0.6629      1.00000
      7       2.9115     -0.02744
      8       3.1520     -0.00369
      9       4.3015     -0.00000
     10       5.6219     -0.00000
     11       5.9971     -0.00000
     12       6.4687     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7635      1.00000
      2      -4.3566      1.00000
      3      -2.3724      1.00000
      4       0.3509      1.00000
      5       1.5510      1.00000
      6       1.8456      1.00000
      7       3.0008     -0.02897
      8       3.2889     -0.00015
      9       4.0380     -0.00000
     10       4.7961     -0.00000
     11       5.6299     -0.00000
     12       7.3422     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7635      1.00000
      2      -4.3566      1.00000
      3      -2.3724      1.00000
      4       0.3509      1.00000
      5       1.5510      1.00000
      6       1.8456      1.00000
      7       3.0008     -0.02897
      8       3.2889     -0.00015
      9       4.0380     -0.00000
     10       4.7961     -0.00000
     11       5.6299     -0.00000
     12       7.3422     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7635      1.00000
      2      -4.3566      1.00000
      3      -2.3724      1.00000
      4       0.3509      1.00000
      5       1.5510      1.00000
      6       1.8456      1.00000
      7       3.0008     -0.02897
      8       3.2889     -0.00015
      9       4.0380     -0.00000
     10       4.7961     -0.00000
     11       5.6299     -0.00000
     12       7.3422     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6684      1.00000
      2      -2.2719      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6684      1.00000
      2      -2.2719      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6684      1.00000
      2      -2.2719      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6684      1.00000
      2      -2.2719      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6684      1.00000
      2      -2.2719      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6684      1.00000
      2      -2.2719      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4335      1.00000
      2      -1.3536      1.00000
      3      -1.3534      1.00000
      4      -0.0872      1.00000
      5      -0.0682      1.00000
      6      -0.0370      1.00000
      7       1.6617      1.00000
      8       1.6636      1.00000
      9       3.1452     -0.00408
     10       4.9338     -0.00000
     11       5.3156     -0.00000
     12       5.3286     -0.00000
 Fermi energy:         2.7057838014

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3978      1.00000
      2     -10.0159      1.00000
      3      -8.0338      1.00000
      4      -5.1567      1.00000
      5      -1.8876      1.00000
      6       2.1625      1.00038
      7       4.5289     -0.00000
      8       6.5299     -0.00000
      9       6.7294     -0.00000
     10      10.8428      0.00000
     11      10.8829      0.00000
     12      15.4947      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1897      1.00000
      2      -9.8070      1.00000
      3      -7.8237      1.00000
      4      -4.9424      1.00000
      5      -1.6780      1.00000
      6       2.3672      1.01813
      7       4.7060     -0.00000
      8       6.7026     -0.00000
      9       6.8981     -0.00000
     10      10.9793      0.00000
     11      11.0082      0.00000
     12      12.5912      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1897      1.00000
      2      -9.8070      1.00000
      3      -7.8237      1.00000
      4      -4.9424      1.00000
      5      -1.6780      1.00000
      6       2.3672      1.01813
      7       4.7060     -0.00000
      8       6.7026     -0.00000
      9       6.8981     -0.00000
     10      10.9793      0.00000
     11      11.0082      0.00000
     12      12.5912      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1897      1.00000
      2      -9.8070      1.00000
      3      -7.8237      1.00000
      4      -4.9424      1.00000
      5      -1.6780      1.00000
      6       2.3672      1.01813
      7       4.7060     -0.00000
      8       6.7026     -0.00000
      9       6.8981     -0.00000
     10      10.9793      0.00000
     11      11.0082      0.00000
     12      12.5912      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5655      1.00000
      2      -9.1801      1.00000
      3      -7.1933      1.00000
      4      -4.3007      1.00000
      5      -1.0519      1.00000
      6       2.9567     -0.03545
      7       5.2259     -0.00000
      8       7.1885     -0.00000
      9       7.3675     -0.00000
     10       9.0818      0.00000
     11      10.0648      0.00000
     12      11.4942      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5655      1.00000
      2      -9.1801      1.00000
      3      -7.1933      1.00000
      4      -4.3007      1.00000
      5      -1.0519      1.00000
      6       2.9567     -0.03545
      7       5.2259     -0.00000
      8       7.1885     -0.00000
      9       7.3675     -0.00000
     10       9.0818      0.00000
     11      10.0648      0.00000
     12      11.4942      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5655      1.00000
      2      -9.1801      1.00000
      3      -7.1933      1.00000
      4      -4.3007      1.00000
      5      -1.0519      1.00000
      6       2.9567     -0.03545
      7       5.2259     -0.00000
      8       7.1885     -0.00000
      9       7.3675     -0.00000
     10       9.0818      0.00000
     11      10.0648      0.00000
     12      11.4942      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5244      1.00000
      2      -8.1341      1.00000
      3      -6.1418      1.00000
      4      -3.2363      1.00000
      5      -0.0213      1.00000
      6       3.8023     -0.00000
      7       5.3743     -0.00000
      8       6.2476     -0.00000
      9       6.7390     -0.00000
     10       8.0984     -0.00000
     11       8.2418      0.00000
     12       8.6247      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5244      1.00000
      2      -8.1341      1.00000
      3      -6.1418      1.00000
      4      -3.2363      1.00000
      5      -0.0213      1.00000
      6       3.8023     -0.00000
      7       5.3743     -0.00000
      8       6.2476     -0.00000
      9       6.7390     -0.00000
     10       8.0984     -0.00000
     11       8.2418      0.00000
     12       8.6247      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5244      1.00000
      2      -8.1341      1.00000
      3      -6.1418      1.00000
      4      -3.2363      1.00000
      5      -0.0213      1.00000
      6       3.8023     -0.00000
      7       5.3743     -0.00000
      8       6.2476     -0.00000
      9       6.7390     -0.00000
     10       8.0984     -0.00000
     11       8.2418      0.00000
     12       8.6247      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6667      1.00000
      3      -4.6696      1.00000
      4      -1.7718      1.00000
      5       1.2090      1.00000
      6       2.1657      1.00044
      7       3.4598     -0.00000
      8       5.2388     -0.00000
      9       5.4388     -0.00000
     10       7.3861     -0.00000
     11       7.9112     -0.00000
     12      10.2431      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6667      1.00000
      3      -4.6696      1.00000
      4      -1.7718      1.00000
      5       1.2090      1.00000
      6       2.1657      1.00044
      7       3.4598     -0.00000
      8       5.2388     -0.00000
      9       5.4388     -0.00000
     10       7.3861     -0.00000
     11       7.9112     -0.00000
     12      10.3252      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6667      1.00000
      3      -4.6696      1.00000
      4      -1.7718      1.00000
      5       1.2090      1.00000
      6       2.1657      1.00044
      7       3.4598     -0.00000
      8       5.2388     -0.00000
      9       5.4388     -0.00000
     10       7.3861     -0.00000
     11       7.9112     -0.00000
     12      10.0819      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1818      1.00000
      2      -4.7777      1.00000
      3      -2.7973      1.00000
      4      -1.2243      1.00000
      5      -0.1885      1.00000
      6       0.7471      1.00000
      7       2.3843      1.02248
      8       3.3967     -0.00001
      9       5.1235     -0.00000
     10       6.9445     -0.00000
     11       7.9015     -0.00000
     12       9.8327      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1818      1.00000
      2      -4.7777      1.00000
      3      -2.7973      1.00000
      4      -1.2243      1.00000
      5      -0.1885      1.00000
      6       0.7471      1.00000
      7       2.3843      1.02248
      8       3.3967     -0.00001
      9       5.1235     -0.00000
     10       6.9445     -0.00000
     11       7.9015     -0.00000
     12       9.6742      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1818      1.00000
      2      -4.7777      1.00000
      3      -2.7973      1.00000
      4      -1.2243      1.00000
      5      -0.1885      1.00000
      6       0.7471      1.00000
      7       2.3843      1.02248
      8       3.3967     -0.00001
      9       5.1235     -0.00000
     10       6.9445     -0.00000
     11       7.9015     -0.00000
     12       9.8221      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -3.8591      1.00000
      3      -2.5329      1.00000
      4      -2.4711      1.00000
      5      -0.8231      1.00000
      6       0.0418      1.00000
      7       2.4230      1.03110
      8       2.7998      0.15389
      9       5.2769     -0.00000
     10       5.7300     -0.00000
     11       8.5480      0.00000
     12       9.0790      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -3.8591      1.00000
      3      -2.5329      1.00000
      4      -2.4711      1.00000
      5      -0.8231      1.00000
      6       0.0418      1.00000
      7       2.4230      1.03110
      8       2.7998      0.15389
      9       5.2769     -0.00000
     10       5.7300     -0.00000
     11       8.5480      0.00000
     12       9.0798      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -3.8591      1.00000
      3      -2.5329      1.00000
      4      -2.4711      1.00000
      5      -0.8231      1.00000
      6       0.0418      1.00000
      7       2.4230      1.03110
      8       2.7998      0.15389
      9       5.2769     -0.00000
     10       5.7300     -0.00000
     11       8.5480      0.00000
     12       9.0758      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7736      1.00000
      2      -9.3891      1.00000
      3      -7.4035      1.00000
      4      -4.5144      1.00000
      5      -1.2601      1.00000
      6       2.7646      0.27382
      7       5.0556     -0.00000
      8       7.0402     -0.00000
      9       7.2231     -0.00000
     10      10.7127      0.00000
     11      10.7856      0.00000
     12      11.4133      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7736      1.00000
      2      -9.3891      1.00000
      3      -7.4035      1.00000
      4      -4.5144      1.00000
      5      -1.2601      1.00000
      6       2.7646      0.27382
      7       5.0556     -0.00000
      8       7.0402     -0.00000
      9       7.2231     -0.00000
     10      10.7126      0.00000
     11      10.7856      0.00000
     12      11.4121      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7736      1.00000
      2      -9.3891      1.00000
      3      -7.4035      1.00000
      4      -4.5144      1.00000
      5      -1.2601      1.00000
      6       2.7646      0.27382
      7       5.0556     -0.00000
      8       7.0402     -0.00000
      9       7.2231     -0.00000
     10      10.7126      0.00000
     11      10.7856      0.00000
     12      11.4134      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5427      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5427      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
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      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5427      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
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      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5427      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5427      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9409      1.00000
      2      -8.5527      1.00000
      3      -6.5625      1.00000
      4      -3.6611      1.00000
      5      -0.4302      1.00000
      6       3.5092     -0.00000
      7       5.7089     -0.00000
      8       7.1400     -0.00000
      9       7.7386     -0.00000
     10       8.1595     -0.00000
     11       8.5382      0.00000
     12       9.5427      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3918      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9625      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3918      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9625      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3918      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9625      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3918      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9625      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3918      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9625      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6905      1.00000
      2      -7.2960      1.00000
      3      -5.3001      1.00000
      4      -2.3918      1.00000
      5       0.7767      1.00000
      6       3.6259     -0.00000
      7       4.7525     -0.00000
      8       5.3569     -0.00000
      9       6.7233     -0.00000
     10       7.0877     -0.00000
     11       8.1915      0.00000
     12       8.9625      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47941
      8       3.9550     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.3917      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47941
      8       3.9550     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.3918      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47941
      8       3.9550     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.3919      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47941
      8       3.9550     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.3942      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47941
      8       3.9550     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.3937      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0193      1.00000
      2      -5.6169      1.00000
      3      -3.6218      1.00000
      4      -0.7997      1.00000
      5       0.5016      1.00000
      6       1.9299      1.00000
      7       2.7115      0.47941
      8       3.9550     -0.00000
      9       6.0659     -0.00000
     10       6.6533     -0.00000
     11       7.6122     -0.00000
     12       8.3919      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
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      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
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      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
      7       1.7467      1.00000
      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
      7       1.7467      1.00000
      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
      7       1.7467      1.00000
      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5232      1.00000
      3      -2.4224      1.00000
      4      -1.6662      1.00000
      5      -0.9218      1.00000
      6       0.9878      1.00000
      7       1.7467      1.00000
      8       3.9514     -0.00000
      9       4.5226     -0.00000
     10       6.7183     -0.00000
     11       7.1610     -0.00000
     12       8.0697     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8991      1.00000
      2      -7.5056      1.00000
      3      -5.5105      1.00000
      4      -2.6010      1.00000
      5       0.5888      1.00000
      6       4.2812     -0.00000
      7       5.7064     -0.00000
      8       6.1638     -0.00000
      9       6.8402     -0.00000
     10       7.1829     -0.00000
     11       7.3185     -0.00000
     12       8.7162      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8991      1.00000
      2      -7.5056      1.00000
      3      -5.5105      1.00000
      4      -2.6010      1.00000
      5       0.5888      1.00000
      6       4.2812     -0.00000
      7       5.7064     -0.00000
      8       6.1638     -0.00000
      9       6.8402     -0.00000
     10       7.1829     -0.00000
     11       7.3185     -0.00000
     12       8.7162      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8991      1.00000
      2      -7.5056      1.00000
      3      -5.5105      1.00000
      4      -2.6010      1.00000
      5       0.5888      1.00000
      6       4.2812     -0.00000
      7       5.7064     -0.00000
      8       6.1638     -0.00000
      9       6.8402     -0.00000
     10       7.1829     -0.00000
     11       7.3185     -0.00000
     12       8.7162      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1502      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30977
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1502      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30977
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1502      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30977
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1502      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30977
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1502      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30977
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4377      1.00000
      2      -6.0367      1.00000
      3      -4.0390      1.00000
      4      -1.1502      1.00000
      5       1.7918      1.00000
      6       2.7534      0.30977
      7       4.0304     -0.00000
      8       4.7894     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6538     -0.00000
     12       7.7863     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1475      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9318     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6461     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1475      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9318     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6461     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1475      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9318     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6464     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1475      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9318     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6464     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1475      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9318     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6465     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5536      1.00000
      2      -4.1475      1.00000
      3      -2.1742      1.00000
      4      -0.6088      1.00000
      5       0.4112      1.00000
      6       1.3440      1.00000
      7       2.9318     -0.03371
      8       3.7658     -0.00000
      9       4.4603     -0.00000
     10       5.4356     -0.00000
     11       6.2160     -0.00000
     12       7.6462     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2725      1.00000
      2      -3.2289      1.00000
      3      -1.9008      1.00000
      4      -1.8568      1.00000
      5      -0.2236      1.00000
      6       0.6629      1.00000
      7       2.9115     -0.02744
      8       3.1520     -0.00369
      9       4.3015     -0.00000
     10       5.6219     -0.00000
     11       5.9970     -0.00000
     12       6.4687     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2725      1.00000
      2      -3.2289      1.00000
      3      -1.9008      1.00000
      4      -1.8568      1.00000
      5      -0.2236      1.00000
      6       0.6629      1.00000
      7       2.9115     -0.02744
      8       3.1520     -0.00369
      9       4.3015     -0.00000
     10       5.6219     -0.00000
     11       5.9970     -0.00000
     12       6.4687     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2725      1.00000
      2      -3.2289      1.00000
      3      -1.9008      1.00000
      4      -1.8568      1.00000
      5      -0.2236      1.00000
      6       0.6629      1.00000
      7       2.9115     -0.02744
      8       3.1520     -0.00369
      9       4.3015     -0.00000
     10       5.6219     -0.00000
     11       5.9970     -0.00000
     12       6.4687     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7635      1.00000
      2      -4.3566      1.00000
      3      -2.3724      1.00000
      4       0.3509      1.00000
      5       1.5510      1.00000
      6       1.8456      1.00000
      7       3.0008     -0.02897
      8       3.2889     -0.00015
      9       4.0379     -0.00000
     10       4.7961     -0.00000
     11       5.6299     -0.00000
     12       7.3422     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7635      1.00000
      2      -4.3566      1.00000
      3      -2.3724      1.00000
      4       0.3509      1.00000
      5       1.5510      1.00000
      6       1.8456      1.00000
      7       3.0008     -0.02897
      8       3.2889     -0.00015
      9       4.0379     -0.00000
     10       4.7961     -0.00000
     11       5.6299     -0.00000
     12       7.3422     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7635      1.00000
      2      -4.3566      1.00000
      3      -2.3724      1.00000
      4       0.3509      1.00000
      5       1.5510      1.00000
      6       1.8456      1.00000
      7       3.0008     -0.02897
      8       3.2889     -0.00015
      9       4.0379     -0.00000
     10       4.7961     -0.00000
     11       5.6299     -0.00000
     12       7.3422     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6685      1.00000
      2      -2.2720      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6685      1.00000
      2      -2.2720      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6685      1.00000
      2      -2.2720      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6685      1.00000
      2      -2.2720      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6685      1.00000
      2      -2.2720      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6685      1.00000
      2      -2.2720      1.00000
      3      -1.1779      1.00000
      4      -0.4605      1.00000
      5       0.2977      1.00000
      6       1.2149      1.00000
      7       2.1284      1.00017
      8       2.2895      1.00595
      9       3.5539     -0.00000
     10       4.8127     -0.00000
     11       5.5069     -0.00000
     12       5.7772     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4336      1.00000
      2      -1.3536      1.00000
      3      -1.3534      1.00000
      4      -0.0872      1.00000
      5      -0.0682      1.00000
      6      -0.0370      1.00000
      7       1.6617      1.00000
      8       1.6636      1.00000
      9       3.1452     -0.00408
     10       4.9337     -0.00000
     11       5.3156     -0.00000
     12       5.3286     -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
116.060 -61.990   0.000  -0.158   0.000  -0.000  -0.012  -0.000
-61.990  33.110  -0.000   0.075  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.113  -0.000  -0.000  -0.328   0.000   0.000
 -0.158   0.075  -0.000   1.679   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
 -0.012   0.008   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      0.0014
    FORHF :  cpu time    265.5803: real time    267.5557
    FORNL :  cpu time      0.3661: real time      0.3717
    FORCOR:  cpu time      1.8677: real time      1.8787
    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
 -----------------------------------------------------------------------------------------------
   0.103E-05 -.649E-06 0.157E+03   0.413E-13 0.248E-13 -.156E+03   -.673E-06 0.699E-06 -.117E+01
   0.570E-06 -.236E-05 0.532E+02   -.145E-12 -.842E-13 -.531E+02   -.286E-06 0.236E-05 -.118E+00
   -.341E-06 -.412E-05 -.537E+02   0.147E-12 0.875E-13 0.535E+02   0.637E-06 0.464E-05 0.215E+00
   0.256E-05 -.372E-05 -.157E+03   -.435E-13 -.233E-13 0.156E+03   -.312E-05 0.409E-05 0.108E+01
 -----------------------------------------------------------------------------------------------
   0.449E-05 -.112E-04 0.377E-03   0.721E-15 0.484E-14 0.000E+00   -.344E-05 0.118E-04 0.613E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000001     -0.006382
      1.42873      0.82488      2.33311        -0.000001     -0.000001      0.048191
      2.85746      1.64976      4.61077         0.000001      0.000001     -0.004583
      0.00000      0.00000      6.96163         0.000000      0.000001     -0.037227
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.007386


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94494347 eV

  energy  without entropy=      -10.94130622  energy(sigma->0) =      -10.94373105
 
 d Force = 0.9034736E-03[ 0.809E-03, 0.998E-03]  d Energy = 0.9826963E-03-0.792E-04
 d Force =-0.3787439E+01[-0.380E+01,-0.378E+01]  d Ewald  =-0.3787440E+01 0.116E-05


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


    POTLOK:  cpu time      1.8571: real time      1.8684


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.679E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  55.3598
 eigenvalue spectrum of G is 55.3598


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


    WAVPRE:  cpu time      0.0054: real time      0.1259
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0540: real time      0.0546
    POTLOK:  cpu time      1.8612: real time      1.8729
    EDDIAG:  cpu time    321.9368: real time    324.6447
    CHARGE:  cpu time      0.2009: real time      0.2026
 writing wavefunctions
     LOOP+:  cpu time   5459.8960: real time   5506.2385


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


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2179: real time      1.2235
    TRIAL :  cpu time    322.0206: real time    324.7434
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    324.0931: real time    326.8293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1016500E+00  (-0.4672252E-01)
 number of electron      12.0000000 magnetization      -0.0001428
 augmentation part       -0.0022880 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -527.92760830
  -exchange      EXHF   =        26.62682333
  -V(xc)+E(xc)   XCENC  =       -66.84727726
  PAW double counting   =     79270.89728427   -79190.14085304
  entropy T*S    EENTRO =        -0.00104902
  eigenvalues    EBANDS =       -37.72509338
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84328554 eV

  energy without entropy =      -10.84223652  energy(sigma->0) =      -10.84293586
  exchange ACFDT corr.  =        -0.00314489  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6479
    SETDIJ:  cpu time      1.2188: real time      1.2247
    TRIAL :  cpu time    322.6825: real time    325.3480
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2018: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    324.7486: real time    327.4281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3795483E-01  (-0.3665160E-01)
 number of electron      12.0000000 magnetization      -0.0001714
 augmentation part       -0.0020731 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -529.97142493
  -exchange      EXHF   =        26.64334006
  -V(xc)+E(xc)   XCENC  =       -66.84218908
  PAW double counting   =     79218.18179676   -79137.42575279
  entropy T*S    EENTRO =        -0.00087252
  eigenvalues    EBANDS =       -35.74074495
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88124037 eV

  energy without entropy =      -10.88036785  energy(sigma->0) =      -10.88094953
  exchange ACFDT corr.  =        -0.00294971  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2156: real time      1.2213
    TRIAL :  cpu time    322.2218: real time    324.9064
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    324.2846: real time    326.9823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2806579E-01  (-0.2100229E-01)
 number of electron      12.0000000 magnetization      -0.0001838
 augmentation part       -0.0018238 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -531.41043907
  -exchange      EXHF   =        26.65787088
  -V(xc)+E(xc)   XCENC  =       -66.83771151
  PAW double counting   =     79197.93546920   -79117.17945779
  entropy T*S    EENTRO =        -0.00092320
  eigenvalues    EBANDS =       -34.34894893
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90930615 eV

  energy without entropy =      -10.90838296  energy(sigma->0) =      -10.90899842
  exchange ACFDT corr.  =        -0.00271605  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2136: real time      1.2191
    TRIAL :  cpu time    322.7376: real time    325.4289
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2022: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    324.8001: real time    327.5047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1637452E-01  (-0.1197710E-01)
 number of electron      12.0000000 magnetization      -0.0001865
 augmentation part       -0.0015774 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -531.46106661
  -exchange      EXHF   =        26.66350560
  -V(xc)+E(xc)   XCENC  =       -66.83607680
  PAW double counting   =     79242.78885194   -79162.03249641
  entropy T*S    EENTRO =        -0.00105299
  eigenvalues    EBANDS =       -34.32225877
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92568067 eV

  energy without entropy =      -10.92462768  energy(sigma->0) =      -10.92532967
  exchange ACFDT corr.  =        -0.00439310  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2182: real time      1.2239
    TRIAL :  cpu time    322.8217: real time    325.5239
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.8887: real time    327.6039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9151610E-02  (-0.6248073E-02)
 number of electron      12.0000000 magnetization      -0.0001869
 augmentation part       -0.0013600 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.83886273
  -exchange      EXHF   =        26.66286387
  -V(xc)+E(xc)   XCENC  =       -66.83646489
  PAW double counting   =     79347.13686361   -79266.38000771
  entropy T*S    EENTRO =        -0.00111021
  eigenvalues    EBANDS =       -34.95295503
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93483228 eV

  energy without entropy =      -10.93372207  energy(sigma->0) =      -10.93446221
  exchange ACFDT corr.  =        -0.00284258  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2164: real time      1.2220
    TRIAL :  cpu time    322.7077: real time    325.4081
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    324.7728: real time    327.4864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4754165E-02  (-0.3467950E-02)
 number of electron      12.0000000 magnetization      -0.0001869
 augmentation part       -0.0011802 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.42389104
  -exchange      EXHF   =        26.66088928
  -V(xc)+E(xc)   XCENC  =       -66.83726174
  PAW double counting   =     79496.13488426   -79415.37766927
  entropy T*S    EENTRO =        -0.00107298
  eigenvalues    EBANDS =       -35.37021132
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93958644 eV

  energy without entropy =      -10.93851346  energy(sigma->0) =      -10.93922878
  exchange ACFDT corr.  =        -0.00288659  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2240: real time      1.2299
    TRIAL :  cpu time    322.7495: real time    325.4421
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.8219: real time    327.5277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2671251E-02  (-0.1947167E-02)
 number of electron      12.0000000 magnetization      -0.0001859
 augmentation part       -0.0010351 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.44024894
  -exchange      EXHF   =        26.65999445
  -V(xc)+E(xc)   XCENC  =       -66.83767873
  PAW double counting   =     79675.33622542   -79594.57885721
  entropy T*S    EENTRO =        -0.00100729
  eigenvalues    EBANDS =       -35.35540329
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94225770 eV

  energy without entropy =      -10.94125040  energy(sigma->0) =      -10.94192193
  exchange ACFDT corr.  =        -0.00285857  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2273: real time      1.2329
    TRIAL :  cpu time    323.2141: real time    325.9162
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2023: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    325.2900: real time    328.0053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1502550E-02  (-0.1115214E-02)
 number of electron      12.0000000 magnetization      -0.0001835
 augmentation part       -0.0009154 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.61058974
  -exchange      EXHF   =        26.66002972
  -V(xc)+E(xc)   XCENC  =       -66.83777292
  PAW double counting   =     79868.85776565   -79788.10042677
  entropy T*S    EENTRO =        -0.00096718
  eigenvalues    EBANDS =       -35.18654247
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94376024 eV

  energy without entropy =      -10.94279306  energy(sigma->0) =      -10.94343785
  exchange ACFDT corr.  =        -0.00280877  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2276: real time      1.2332
    TRIAL :  cpu time    323.1293: real time    325.8278
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    325.2059: real time    327.9177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9052461E-03  (-0.7070064E-03)
 number of electron      12.0000000 magnetization      -0.0001802
 augmentation part       -0.0008121 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.67933539
  -exchange      EXHF   =        26.66021195
  -V(xc)+E(xc)   XCENC  =       -66.83779891
  PAW double counting   =     80062.83593177   -79982.07885602
  entropy T*S    EENTRO =        -0.00095511
  eigenvalues    EBANDS =       -35.11863529
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94466549 eV

  energy without entropy =      -10.94371038  energy(sigma->0) =      -10.94434712
  exchange ACFDT corr.  =        -0.00277940  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6479
    SETDIJ:  cpu time      1.2209: real time      1.2263
    TRIAL :  cpu time    323.0165: real time    325.7069
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2026: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    325.0857: real time    327.7891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5695630E-03  (-0.3769557E-03)
 number of electron      12.0000000 magnetization      -0.0001765
 augmentation part       -0.0007202 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.62902312
  -exchange      EXHF   =        26.66021032
  -V(xc)+E(xc)   XCENC  =       -66.83785924
  PAW double counting   =     80248.86741787   -80168.11049530
  entropy T*S    EENTRO =        -0.00094809
  eigenvalues    EBANDS =       -35.16931405
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94523505 eV

  energy without entropy =      -10.94428696  energy(sigma->0) =      -10.94491902
  exchange ACFDT corr.  =        -0.00277184  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2199: real time      1.2255
    TRIAL :  cpu time    322.8122: real time    325.4976
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    324.8801: real time    327.5791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2916982E-03  (-0.1796511E-03)
 number of electron      12.0000000 magnetization      -0.0001724
 augmentation part       -0.0006398 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.56936751
  -exchange      EXHF   =        26.66022374
  -V(xc)+E(xc)   XCENC  =       -66.83788533
  PAW double counting   =     80423.32012676   -80342.56338072
  entropy T*S    EENTRO =        -0.00093199
  eigenvalues    EBANDS =       -35.22907918
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94552675 eV

  energy without entropy =      -10.94459476  energy(sigma->0) =      -10.94521609
  exchange ACFDT corr.  =        -0.00276588  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2189: real time      1.2246
    TRIAL :  cpu time    323.0289: real time    325.7090
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    325.0965: real time    327.7895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1393972E-03  (-0.9237475E-04)
 number of electron      12.0000000 magnetization      -0.0001681
 augmentation part       -0.0005719 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.56920717
  -exchange      EXHF   =        26.66041510
  -V(xc)+E(xc)   XCENC  =       -66.83783300
  PAW double counting   =     80582.02103653   -80501.26436534
  entropy T*S    EENTRO =        -0.00091003
  eigenvalues    EBANDS =       -35.22956386
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94566615 eV

  energy without entropy =      -10.94475612  energy(sigma->0) =      -10.94536281
  exchange ACFDT corr.  =        -0.00275329  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2206: real time      1.2264
    TRIAL :  cpu time    322.6244: real time    325.3101
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2026: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    324.6932: real time    327.3923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7079550E-04  (-0.4582164E-04)
 number of electron      12.0000000 magnetization      -0.0001638
 augmentation part       -0.0005176 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.60804757
  -exchange      EXHF   =        26.66065306
  -V(xc)+E(xc)   XCENC  =       -66.83775875
  PAW double counting   =     80721.61675184   -80640.86011091
  entropy T*S    EENTRO =        -0.00089136
  eigenvalues    EBANDS =       -35.19109818
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94573694 eV

  energy without entropy =      -10.94484558  energy(sigma->0) =      -10.94543982
  exchange ACFDT corr.  =        -0.00273634  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2244: real time      1.2299
    TRIAL :  cpu time    322.9422: real time    325.6331
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2022: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    325.0149: real time    327.7193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3474367E-04  (-0.2463019E-04)
 number of electron      12.0000000 magnetization      -0.0001596
 augmentation part       -0.0004769 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.63603602
  -exchange      EXHF   =        26.66077126
  -V(xc)+E(xc)   XCENC  =       -66.83772463
  PAW double counting   =     80839.08752191   -80758.33091455
  entropy T*S    EENTRO =        -0.00087980
  eigenvalues    EBANDS =       -35.16328188
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94577169 eV

  energy without entropy =      -10.94489189  energy(sigma->0) =      -10.94547842
  exchange ACFDT corr.  =        -0.00272224  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2223: real time      1.2281
    TRIAL :  cpu time    322.5104: real time    325.2075
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2015: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    324.5810: real time    327.2912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1999391E-04  (-0.1627495E-04)
 number of electron      12.0000000 magnetization      -0.0001555
 augmentation part       -0.0004471 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.63350692
  -exchange      EXHF   =        26.66075367
  -V(xc)+E(xc)   XCENC  =       -66.83774056
  PAW double counting   =     80932.93299685   -80852.17639248
  entropy T*S    EENTRO =        -0.00087261
  eigenvalues    EBANDS =       -35.16580601
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94579168 eV

  energy without entropy =      -10.94491908  energy(sigma->0) =      -10.94550081
  exchange ACFDT corr.  =        -0.00271370  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2221: real time      1.2275
    TRIAL :  cpu time    322.0944: real time    324.7754
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    324.1648: real time    326.8591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350774E-04  (-0.1045887E-04)
 number of electron      12.0000000 magnetization      -0.0001515
 augmentation part       -0.0004254 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.61728196
  -exchange      EXHF   =        26.66069711
  -V(xc)+E(xc)   XCENC  =       -66.83777402
  PAW double counting   =     81006.46077439   -80925.70416704
  entropy T*S    EENTRO =        -0.00086592
  eigenvalues    EBANDS =       -35.18196464
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94580519 eV

  energy without entropy =      -10.94493927  energy(sigma->0) =      -10.94551655
  exchange ACFDT corr.  =        -0.00270858  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2279: real time      1.2337
    TRIAL :  cpu time    323.0591: real time    325.7424
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.8965: real time    325.5988
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    648.0327: real time    653.4314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8866162E-05  (-0.7109711E-05)
 number of electron      12.0000000 magnetization      -0.0001475
 augmentation part       -0.0004096 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       299.36535043
  -Hartree energ DENC   =      -530.60918771
  -exchange      EXHF   =        26.66074794
  -V(xc)+E(xc)   XCENC  =       -66.83779330
  PAW double counting   =     81063.98747322   -80983.23089019
  entropy T*S    EENTRO =        -0.00085864
  eigenvalues    EBANDS =       -35.19002840
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94581406 eV

  energy without entropy =      -10.94495542  energy(sigma->0) =      -10.94552784
  exchange ACFDT corr.  =        -0.00270378  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 -70.4512       2 -70.3231       3 -70.3204       4 -70.4470
 
 
 
 E-fermi :   2.6976     XC(G=0):  -4.7556     alpha+bet : -8.1680

 Fermi energy:         2.6976292484

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4842      1.00000
      2     -10.0416      1.00000
      3      -8.0565      1.00000
      4      -5.0911      1.00000
      5      -1.8599      1.00000
      6       2.2808      1.00582
      7       4.5646     -0.00000
      8       6.5472     -0.00000
      9       6.7770     -0.00000
     10      10.8494      0.00000
     11      10.9298      0.00000
     12      15.4032      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2764      1.00000
      2      -9.8329      1.00000
      3      -7.8466      1.00000
      4      -4.8770      1.00000
      5      -1.6509      1.00000
      6       2.4829      1.03174
      7       4.7413     -0.00000
      8       6.7192     -0.00000
      9       6.9449     -0.00000
     10      10.9883      0.00000
     11      11.0426      0.00000
     12      12.5159      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2764      1.00000
      2      -9.8329      1.00000
      3      -7.8466      1.00000
      4      -4.8770      1.00000
      5      -1.6509      1.00000
      6       2.4829      1.03174
      7       4.7413     -0.00000
      8       6.7192     -0.00000
      9       6.9449     -0.00000
     10      10.9883      0.00000
     11      11.0426      0.00000
     12      12.5159      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2764      1.00000
      2      -9.8329      1.00000
      3      -7.8466      1.00000
      4      -4.8770      1.00000
      5      -1.6509      1.00000
      6       2.4829      1.03174
      7       4.7413     -0.00000
      8       6.7192     -0.00000
      9       6.9449     -0.00000
     10      10.9883      0.00000
     11      11.0426      0.00000
     12      12.5159      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6529      1.00000
      2      -9.2064      1.00000
      3      -7.2170      1.00000
      4      -4.2362      1.00000
      5      -1.0262      1.00000
      6       3.0638     -0.01356
      7       5.2593     -0.00000
      8       7.1987     -0.00000
      9       7.4065     -0.00000
     10       9.0014      0.00000
     11      10.0423      0.00000
     12      11.4974      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6529      1.00000
      2      -9.2064      1.00000
      3      -7.2170      1.00000
      4      -4.2362      1.00000
      5      -1.0262      1.00000
      6       3.0638     -0.01356
      7       5.2593     -0.00000
      8       7.1987     -0.00000
      9       7.4065     -0.00000
     10       9.0014      0.00000
     11      10.0423      0.00000
     12      11.4971      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6529      1.00000
      2      -9.2064      1.00000
      3      -7.2170      1.00000
      4      -4.2362      1.00000
      5      -1.0262      1.00000
      6       3.0638     -0.01356
      7       5.2593     -0.00000
      8       7.1987     -0.00000
      9       7.4065     -0.00000
     10       9.0014      0.00000
     11      10.0423      0.00000
     12      11.4971      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6132      1.00000
      2      -8.1611      1.00000
      3      -6.1668      1.00000
      4      -3.1730      1.00000
      5       0.0023      1.00000
      6       3.8742     -0.00000
      7       5.3184     -0.00000
      8       6.2574     -0.00000
      9       6.7199     -0.00000
     10       8.1096     -0.00000
     11       8.2461      0.00000
     12       8.6393      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.6132      1.00000
      2      -8.1611      1.00000
      3      -6.1668      1.00000
      4      -3.1730      1.00000
      5       0.0023      1.00000
      6       3.8742     -0.00000
      7       5.3184     -0.00000
      8       6.2574     -0.00000
      9       6.7199     -0.00000
     10       8.1096     -0.00000
     11       8.2461      0.00000
     12       8.6393      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.6132      1.00000
      2      -8.1611      1.00000
      3      -6.1668      1.00000
      4      -3.1730      1.00000
      5       0.0023      1.00000
      6       3.8742     -0.00000
      7       5.3184     -0.00000
      8       6.2574     -0.00000
      9       6.7199     -0.00000
     10       8.1096     -0.00000
     11       8.2461      0.00000
     12       8.6393      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1555      1.00000
      2      -6.6946      1.00000
      3      -4.6963      1.00000
      4      -1.7118      1.00000
      5       1.2003      1.00000
      6       2.0916      1.00008
      7       3.4350     -0.00000
      8       5.2286     -0.00000
      9       5.5133     -0.00000
     10       7.4157     -0.00000
     11       7.9656     -0.00000
     12      10.1687      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1555      1.00000
      2      -6.6946      1.00000
      3      -4.6963      1.00000
      4      -1.7118      1.00000
      5       1.2003      1.00000
      6       2.0916      1.00008
      7       3.4350     -0.00000
      8       5.2286     -0.00000
      9       5.5132     -0.00000
     10       7.4157     -0.00000
     11       7.9656     -0.00000
     12      10.1860      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1555      1.00000
      2      -6.6946      1.00000
      3      -4.6963      1.00000
      4      -1.7118      1.00000
      5       1.2003      1.00000
      6       2.0916      1.00008
      7       3.4350     -0.00000
      8       5.2286     -0.00000
      9       5.5133     -0.00000
     10       7.4157     -0.00000
     11       7.9656     -0.00000
     12      10.2570      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2764      1.00000
      2      -4.8069      1.00000
      3      -2.8269      1.00000
      4      -1.3211      1.00000
      5      -0.1790      1.00000
      6       0.7577      1.00000
      7       2.3616      1.01945
      8       3.4181     -0.00000
      9       5.1818     -0.00000
     10       7.0341     -0.00000
     11       7.9231     -0.00000
     12       9.7484      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2764      1.00000
      2      -4.8069      1.00000
      3      -2.8269      1.00000
      4      -1.3211      1.00000
      5      -0.1790      1.00000
      6       0.7577      1.00000
      7       2.3616      1.01945
      8       3.4181     -0.00000
      9       5.1818     -0.00000
     10       7.0341     -0.00000
     11       7.9231     -0.00000
     12       9.7072      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2764      1.00000
      2      -4.8069      1.00000
      3      -2.8269      1.00000
      4      -1.3211      1.00000
      5      -0.1790      1.00000
      6       0.7577      1.00000
      7       2.3616      1.01945
      8       3.4181     -0.00000
      9       5.1818     -0.00000
     10       7.0341     -0.00000
     11       7.9231     -0.00000
     12       9.6525      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9926      1.00000
      2      -3.9616      1.00000
      3      -2.5625      1.00000
      4      -2.5048      1.00000
      5      -0.8533      1.00000
      6       0.0157      1.00000
      7       2.4740      1.03334
      8       2.8716     -0.00422
      9       5.2885     -0.00000
     10       5.7650     -0.00000
     11       8.6380      0.00000
     12       9.1384      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9926      1.00000
      2      -3.9616      1.00000
      3      -2.5625      1.00000
      4      -2.5048      1.00000
      5      -0.8533      1.00000
      6       0.0156      1.00000
      7       2.4740      1.03334
      8       2.8716     -0.00426
      9       5.2885     -0.00000
     10       5.7650     -0.00000
     11       8.6380      0.00000
     12       9.2326      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9926      1.00000
      2      -3.9616      1.00000
      3      -2.5625      1.00000
      4      -2.5048      1.00000
      5      -0.8533      1.00000
      6       0.0157      1.00000
      7       2.4740      1.03334
      8       2.8716     -0.00420
      9       5.2885     -0.00000
     10       5.7650     -0.00000
     11       8.6380      0.00000
     12       9.1071      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8608      1.00000
      2      -9.4153      1.00000
      3      -7.4269      1.00000
      4      -4.4496      1.00000
      5      -1.2340      1.00000
      6       2.8748     -0.00726
      7       5.0897     -0.00000
      8       7.0546     -0.00000
      9       7.2671     -0.00000
     10      10.6425      0.00000
     11      10.7026      0.00000
     12      11.4293      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8608      1.00000
      2      -9.4153      1.00000
      3      -7.4269      1.00000
      4      -4.4496      1.00000
      5      -1.2340      1.00000
      6       2.8748     -0.00726
      7       5.0897     -0.00000
      8       7.0546     -0.00000
      9       7.2671     -0.00000
     10      10.6424      0.00000
     11      10.7025      0.00000
     12      11.4310      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8608      1.00000
      2      -9.4153      1.00000
      3      -7.4269      1.00000
      4      -4.4496      1.00000
      5      -1.2340      1.00000
      6       2.8748     -0.00726
      7       5.0897     -0.00000
      8       7.0546     -0.00000
      9       7.2671     -0.00000
     10      10.6425      0.00000
     11      10.7025      0.00000
     12      11.4287      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0292      1.00000
      2      -8.5794      1.00000
      3      -6.5870      1.00000
      4      -3.5973      1.00000
      5      -0.4058      1.00000
      6       3.6055     -0.00000
      7       5.7379     -0.00000
      8       7.0720     -0.00000
      9       7.7531     -0.00000
     10       8.1769      0.00000
     11       8.5066      0.00000
     12       9.4653      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0292      1.00000
      2      -8.5794      1.00000
      3      -6.5870      1.00000
      4      -3.5973      1.00000
      5      -0.4058      1.00000
      6       3.6055     -0.00000
      7       5.7379     -0.00000
      8       7.0720     -0.00000
      9       7.7531     -0.00000
     10       8.1769      0.00000
     11       8.5066      0.00000
     12       9.4654      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0292      1.00000
      2      -8.5794      1.00000
      3      -6.5870      1.00000
      4      -3.5973      1.00000
      5      -0.4058      1.00000
      6       3.6055     -0.00000
      7       5.7379     -0.00000
      8       7.0720     -0.00000
      9       7.7531     -0.00000
     10       8.1769      0.00000
     11       8.5066      0.00000
     12       9.4654      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0292      1.00000
      2      -8.5794      1.00000
      3      -6.5870      1.00000
      4      -3.5973      1.00000
      5      -0.4058      1.00000
      6       3.6055     -0.00000
      7       5.7379     -0.00000
      8       7.0720     -0.00000
      9       7.7531     -0.00000
     10       8.1769      0.00000
     11       8.5066      0.00000
     12       9.4654      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0292      1.00000
      2      -8.5794      1.00000
      3      -6.5870      1.00000
      4      -3.5973      1.00000
      5      -0.4058      1.00000
      6       3.6055     -0.00000
      7       5.7379     -0.00000
      8       7.0720     -0.00000
      9       7.7531     -0.00000
     10       8.1769      0.00000
     11       8.5066      0.00000
     12       9.4652      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0292      1.00000
      2      -8.5794      1.00000
      3      -6.5870      1.00000
      4      -3.5973      1.00000
      5      -0.4058      1.00000
      6       3.6055     -0.00000
      7       5.7379     -0.00000
      8       7.0720     -0.00000
      9       7.7531     -0.00000
     10       8.1769      0.00000
     11       8.5066      0.00000
     12       9.4660      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7806      1.00000
      2      -7.3235      1.00000
      3      -5.3261      1.00000
      4      -2.3297      1.00000
      5       0.7973      1.00000
      6       3.5469     -0.00000
      7       4.7829     -0.00000
      8       5.3705     -0.00000
      9       6.7275     -0.00000
     10       7.0786     -0.00000
     11       8.1213     -0.00000
     12       8.9730      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7806      1.00000
      2      -7.3235      1.00000
      3      -5.3261      1.00000
      4      -2.3297      1.00000
      5       0.7973      1.00000
      6       3.5469     -0.00000
      7       4.7829     -0.00000
      8       5.3705     -0.00000
      9       6.7275     -0.00000
     10       7.0786     -0.00000
     11       8.1213     -0.00000
     12       8.9730      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7806      1.00000
      2      -7.3235      1.00000
      3      -5.3261      1.00000
      4      -2.3297      1.00000
      5       0.7973      1.00000
      6       3.5469     -0.00000
      7       4.7829     -0.00000
      8       5.3705     -0.00000
      9       6.7275     -0.00000
     10       7.0786     -0.00000
     11       8.1213     -0.00000
     12       8.9730      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7806      1.00000
      2      -7.3235      1.00000
      3      -5.3261      1.00000
      4      -2.3297      1.00000
      5       0.7973      1.00000
      6       3.5469     -0.00000
      7       4.7829     -0.00000
      8       5.3705     -0.00000
      9       6.7275     -0.00000
     10       7.0786     -0.00000
     11       8.1213     -0.00000
     12       8.9730      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7806      1.00000
      2      -7.3235      1.00000
      3      -5.3261      1.00000
      4      -2.3297      1.00000
      5       0.7973      1.00000
      6       3.5469     -0.00000
      7       4.7829     -0.00000
      8       5.3705     -0.00000
      9       6.7275     -0.00000
     10       7.0786     -0.00000
     11       8.1213     -0.00000
     12       8.9730      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7806      1.00000
      2      -7.3235      1.00000
      3      -5.3261      1.00000
      4      -2.3297      1.00000
      5       0.7973      1.00000
      6       3.5469     -0.00000
      7       4.7829     -0.00000
      8       5.3705     -0.00000
      9       6.7275     -0.00000
     10       7.0786     -0.00000
     11       8.1213     -0.00000
     12       8.9730      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.1122      1.00000
      2      -5.6455      1.00000
      3      -3.6500      1.00000
      4      -0.7530      1.00000
      5       0.4136      1.00000
      6       1.9010      1.00000
      7       2.7290      0.36986
      8       3.9267     -0.00000
      9       6.1213     -0.00000
     10       6.7160     -0.00000
     11       7.5633     -0.00000
     12       8.5400      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.1122      1.00000
      2      -5.6455      1.00000
      3      -3.6500      1.00000
      4      -0.7530      1.00000
      5       0.4136      1.00000
      6       1.9010      1.00000
      7       2.7290      0.36985
      8       3.9267     -0.00000
      9       6.1213     -0.00000
     10       6.7160     -0.00000
     11       7.5633     -0.00000
     12       8.5500      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.1122      1.00000
      2      -5.6455      1.00000
      3      -3.6500      1.00000
      4      -0.7530      1.00000
      5       0.4136      1.00000
      6       1.9010      1.00000
      7       2.7290      0.36985
      8       3.9267     -0.00000
      9       6.1213     -0.00000
     10       6.7160     -0.00000
     11       7.5633     -0.00000
     12       8.5501      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.1122      1.00000
      2      -5.6455      1.00000
      3      -3.6500      1.00000
      4      -0.7530      1.00000
      5       0.4136      1.00000
      6       1.9010      1.00000
      7       2.7290      0.36986
      8       3.9267     -0.00000
      9       6.1213     -0.00000
     10       6.7160     -0.00000
     11       7.5633     -0.00000
     12       8.5503      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.1122      1.00000
      2      -5.6455      1.00000
      3      -3.6500      1.00000
      4      -0.7530      1.00000
      5       0.4136      1.00000
      6       1.9010      1.00000
      7       2.7290      0.36985
      8       3.9267     -0.00000
      9       6.1213     -0.00000
     10       6.7160     -0.00000
     11       7.5633     -0.00000
     12       8.5500      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.1122      1.00000
      2      -5.6455      1.00000
      3      -3.6500      1.00000
      4      -0.7530      1.00000
      5       0.4136      1.00000
      6       1.9010      1.00000
      7       2.7290      0.36985
      8       3.9267     -0.00000
      9       6.1213     -0.00000
     10       6.7160     -0.00000
     11       7.5633     -0.00000
     12       8.5504      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.0216      1.00000
      2      -3.5536      1.00000
      3      -2.5235      1.00000
      4      -1.7008      1.00000
      5      -0.9463      1.00000
      6       0.9692      1.00000
      7       1.7941      1.00000
      8       4.0059     -0.00000
      9       4.5456     -0.00000
     10       6.7165     -0.00000
     11       7.1192     -0.00000
     12       8.1099     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0216      1.00000
      2      -3.5536      1.00000
      3      -2.5235      1.00000
      4      -1.7008      1.00000
      5      -0.9463      1.00000
      6       0.9692      1.00000
      7       1.7941      1.00000
      8       4.0059     -0.00000
      9       4.5456     -0.00000
     10       6.7165     -0.00000
     11       7.1192     -0.00000
     12       8.1099     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.0216      1.00000
      2      -3.5536      1.00000
      3      -2.5235      1.00000
      4      -1.7008      1.00000
      5      -0.9463      1.00000
      6       0.9692      1.00000
      7       1.7941      1.00000
      8       4.0059     -0.00000
      9       4.5456     -0.00000
     10       6.7165     -0.00000
     11       7.1192     -0.00000
     12       8.1099     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.0216      1.00000
      2      -3.5536      1.00000
      3      -2.5235      1.00000
      4      -1.7008      1.00000
      5      -0.9463      1.00000
      6       0.9692      1.00000
      7       1.7941      1.00000
      8       4.0059     -0.00000
      9       4.5456     -0.00000
     10       6.7165     -0.00000
     11       7.1192     -0.00000
     12       8.1099     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0216      1.00000
      2      -3.5536      1.00000
      3      -2.5235      1.00000
      4      -1.7008      1.00000
      5      -0.9463      1.00000
      6       0.9692      1.00000
      7       1.7941      1.00000
      8       4.0059     -0.00000
      9       4.5456     -0.00000
     10       6.7165     -0.00000
     11       7.1192     -0.00000
     12       8.1099     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.0216      1.00000
      2      -3.5536      1.00000
      3      -2.5235      1.00000
      4      -1.7008      1.00000
      5      -0.9463      1.00000
      6       0.9692      1.00000
      7       1.7941      1.00000
      8       4.0059     -0.00000
      9       4.5456     -0.00000
     10       6.7165     -0.00000
     11       7.1192     -0.00000
     12       8.1099     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9889      1.00000
      2      -7.5330      1.00000
      3      -5.5362      1.00000
      4      -2.5386      1.00000
      5       0.6108      1.00000
      6       4.3358     -0.00000
      7       5.6353     -0.00000
      8       6.0939     -0.00000
      9       6.8460     -0.00000
     10       7.1539     -0.00000
     11       7.3026     -0.00000
     12       8.7005      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9889      1.00000
      2      -7.5330      1.00000
      3      -5.5362      1.00000
      4      -2.5386      1.00000
      5       0.6108      1.00000
      6       4.3358     -0.00000
      7       5.6353     -0.00000
      8       6.0939     -0.00000
      9       6.8460     -0.00000
     10       7.1539     -0.00000
     11       7.3026     -0.00000
     12       8.7005      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9889      1.00000
      2      -7.5330      1.00000
      3      -5.5362      1.00000
      4      -2.5386      1.00000
      5       0.6108      1.00000
      6       4.3358     -0.00000
      7       5.6353     -0.00000
      8       6.0939     -0.00000
      9       6.8460     -0.00000
     10       7.1539     -0.00000
     11       7.3026     -0.00000
     12       8.7005      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5298      1.00000
      2      -6.0651      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7821      1.00000
      6       2.6771      0.58242
      7       4.0041     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0043     -0.00000
     11       6.6838     -0.00000
     12       7.7991     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5298      1.00000
      2      -6.0651      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7821      1.00000
      6       2.6771      0.58242
      7       4.0041     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0043     -0.00000
     11       6.6838     -0.00000
     12       7.7991     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5298      1.00000
      2      -6.0651      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7821      1.00000
      6       2.6771      0.58242
      7       4.0041     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0043     -0.00000
     11       6.6838     -0.00000
     12       7.7991     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5298      1.00000
      2      -6.0651      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7821      1.00000
      6       2.6771      0.58242
      7       4.0041     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0043     -0.00000
     11       6.6838     -0.00000
     12       7.7991     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5298      1.00000
      2      -6.0651      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7821      1.00000
      6       2.6771      0.58242
      7       4.0041     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0043     -0.00000
     11       6.6838     -0.00000
     12       7.7991     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5298      1.00000
      2      -6.0651      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7821      1.00000
      6       2.6771      0.58242
      7       4.0041     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0043     -0.00000
     11       6.6838     -0.00000
     12       7.7991     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6491      1.00000
      2      -4.1773      1.00000
      3      -2.2048      1.00000
      4      -0.7056      1.00000
      5       0.4203      1.00000
      6       1.3498      1.00000
      7       2.9066     -0.02927
      8       3.7440     -0.00000
      9       4.4134     -0.00000
     10       5.4412     -0.00000
     11       6.2340     -0.00000
     12       7.6475     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6491      1.00000
      2      -4.1773      1.00000
      3      -2.2048      1.00000
      4      -0.7056      1.00000
      5       0.4203      1.00000
      6       1.3498      1.00000
      7       2.9066     -0.02927
      8       3.7440     -0.00000
      9       4.4134     -0.00000
     10       5.4412     -0.00000
     11       6.2340     -0.00000
     12       7.6482     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6491      1.00000
      2      -4.1773      1.00000
      3      -2.2049      1.00000
      4      -0.7056      1.00000
      5       0.4203      1.00000
      6       1.3498      1.00000
      7       2.9066     -0.02927
      8       3.7440     -0.00000
      9       4.4134     -0.00000
     10       5.4412     -0.00000
     11       6.2340     -0.00000
     12       7.6487     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6491      1.00000
      2      -4.1773      1.00000
      3      -2.2049      1.00000
      4      -0.7056      1.00000
      5       0.4203      1.00000
      6       1.3498      1.00000
      7       2.9066     -0.02927
      8       3.7440     -0.00000
      9       4.4134     -0.00000
     10       5.4412     -0.00000
     11       6.2340     -0.00000
     12       7.6487     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6491      1.00000
      2      -4.1773      1.00000
      3      -2.2048      1.00000
      4      -0.7056      1.00000
      5       0.4203      1.00000
      6       1.3498      1.00000
      7       2.9066     -0.02927
      8       3.7440     -0.00000
      9       4.4134     -0.00000
     10       5.4412     -0.00000
     11       6.2340     -0.00000
     12       7.6481     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6491      1.00000
      2      -4.1773      1.00000
      3      -2.2048      1.00000
      4      -0.7056      1.00000
      5       0.4203      1.00000
      6       1.3498      1.00000
      7       2.9066     -0.02927
      8       3.7440     -0.00000
      9       4.4134     -0.00000
     10       5.4412     -0.00000
     11       6.2340     -0.00000
     12       7.6489     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3686      1.00000
      2      -3.3323      1.00000
      3      -1.9306      1.00000
      4      -1.8917      1.00000
      5      -0.2555      1.00000
      6       0.6365      1.00000
      7       2.9549     -0.03490
      8       3.1694     -0.00217
      9       4.2633     -0.00000
     10       5.6011     -0.00000
     11       6.0024     -0.00000
     12       6.5031     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3686      1.00000
      2      -3.3323      1.00000
      3      -1.9306      1.00000
      4      -1.8917      1.00000
      5      -0.2555      1.00000
      6       0.6365      1.00000
      7       2.9549     -0.03490
      8       3.1694     -0.00217
      9       4.2633     -0.00000
     10       5.6011     -0.00000
     11       6.0024     -0.00000
     12       6.5031     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3686      1.00000
      2      -3.3323      1.00000
      3      -1.9306      1.00000
      4      -1.8917      1.00000
      5      -0.2555      1.00000
      6       0.6365      1.00000
      7       2.9549     -0.03490
      8       3.1694     -0.00217
      9       4.2633     -0.00000
     10       5.6011     -0.00000
     11       6.0024     -0.00000
     12       6.5031     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8583      1.00000
      2      -4.3864      1.00000
      3      -2.4025      1.00000
      4       0.3873      1.00000
      5       1.4621      1.00000
      6       1.7530      1.00000
      7       2.9656     -0.03366
      8       3.2617     -0.00024
      9       4.0539     -0.00000
     10       4.7692     -0.00000
     11       5.6070     -0.00000
     12       7.4227     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8583      1.00000
      2      -4.3864      1.00000
      3      -2.4025      1.00000
      4       0.3873      1.00000
      5       1.4621      1.00000
      6       1.7530      1.00000
      7       2.9656     -0.03366
      8       3.2617     -0.00024
      9       4.0539     -0.00000
     10       4.7692     -0.00000
     11       5.6070     -0.00000
     12       7.4227     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8583      1.00000
      2      -4.3864      1.00000
      3      -2.4025      1.00000
      4       0.3873      1.00000
      5       1.4621      1.00000
      6       1.7530      1.00000
      7       2.9656     -0.03366
      8       3.2617     -0.00024
      9       4.0539     -0.00000
     10       4.7692     -0.00000
     11       5.6070     -0.00000
     12       7.4227     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.3037      1.00000
      3      -1.2787      1.00000
      4      -0.4976      1.00000
      5       0.2722      1.00000
      6       1.1190      1.00000
      7       2.1040      1.00011
      8       2.2804      1.00597
      9       3.5798     -0.00000
     10       4.7990     -0.00000
     11       5.5556     -0.00000
     12       5.7976     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.3037      1.00000
      3      -1.2787      1.00000
      4      -0.4976      1.00000
      5       0.2722      1.00000
      6       1.1190      1.00000
      7       2.1040      1.00011
      8       2.2804      1.00597
      9       3.5798     -0.00000
     10       4.7990     -0.00000
     11       5.5556     -0.00000
     12       5.7976     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.3037      1.00000
      3      -1.2787      1.00000
      4      -0.4976      1.00000
      5       0.2722      1.00000
      6       1.1190      1.00000
      7       2.1040      1.00011
      8       2.2804      1.00597
      9       3.5798     -0.00000
     10       4.7990     -0.00000
     11       5.5556     -0.00000
     12       5.7976     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.3037      1.00000
      3      -1.2787      1.00000
      4      -0.4976      1.00000
      5       0.2722      1.00000
      6       1.1190      1.00000
      7       2.1040      1.00011
      8       2.2804      1.00597
      9       3.5798     -0.00000
     10       4.7990     -0.00000
     11       5.5556     -0.00000
     12       5.7976     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.3037      1.00000
      3      -1.2787      1.00000
      4      -0.4976      1.00000
      5       0.2722      1.00000
      6       1.1190      1.00000
      7       2.1040      1.00011
      8       2.2804      1.00597
      9       3.5798     -0.00000
     10       4.7990     -0.00000
     11       5.5556     -0.00000
     12       5.7976     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.3037      1.00000
      3      -1.2787      1.00000
      4      -0.4976      1.00000
      5       0.2722      1.00000
      6       1.1190      1.00000
      7       2.1040      1.00011
      8       2.2804      1.00597
      9       3.5798     -0.00000
     10       4.7990     -0.00000
     11       5.5556     -0.00000
     12       5.7976     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5251      1.00000
      2      -1.4590      1.00000
      3      -1.4585      1.00000
      4      -0.1222      1.00000
      5      -0.1098      1.00000
      6      -0.0621      1.00000
      7       1.6313      1.00000
      8       1.6330      1.00000
      9       3.1249     -0.00490
     10       4.9736     -0.00000
     11       5.3893     -0.00000
     12       5.3987     -0.00000
 Fermi energy:         2.6976292484

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4843      1.00000
      2     -10.0417      1.00000
      3      -8.0565      1.00000
      4      -5.0912      1.00000
      5      -1.8601      1.00000
      6       2.2808      1.00582
      7       4.5646     -0.00000
      8       6.5472     -0.00000
      9       6.7769     -0.00000
     10      10.8494      0.00000
     11      10.9298      0.00000
     12      15.4012      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2765      1.00000
      2      -9.8330      1.00000
      3      -7.8467      1.00000
      4      -4.8771      1.00000
      5      -1.6511      1.00000
      6       2.4829      1.03176
      7       4.7412     -0.00000
      8       6.7192     -0.00000
      9       6.9449     -0.00000
     10      10.9883      0.00000
     11      11.0426      0.00000
     12      12.5159      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2765      1.00000
      2      -9.8330      1.00000
      3      -7.8467      1.00000
      4      -4.8771      1.00000
      5      -1.6511      1.00000
      6       2.4829      1.03176
      7       4.7412     -0.00000
      8       6.7192     -0.00000
      9       6.9449     -0.00000
     10      10.9883      0.00000
     11      11.0426      0.00000
     12      12.5159      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2765      1.00000
      2      -9.8330      1.00000
      3      -7.8467      1.00000
      4      -4.8771      1.00000
      5      -1.6511      1.00000
      6       2.4829      1.03176
      7       4.7412     -0.00000
      8       6.7192     -0.00000
      9       6.9449     -0.00000
     10      10.9883      0.00000
     11      11.0426      0.00000
     12      12.5159      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6530      1.00000
      2      -9.2065      1.00000
      3      -7.2171      1.00000
      4      -4.2363      1.00000
      5      -1.0264      1.00000
      6       3.0637     -0.01357
      7       5.2593     -0.00000
      8       7.1987     -0.00000
      9       7.4065     -0.00000
     10       9.0014      0.00000
     11      10.0422      0.00000
     12      11.4970      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6530      1.00000
      2      -9.2065      1.00000
      3      -7.2171      1.00000
      4      -4.2363      1.00000
      5      -1.0264      1.00000
      6       3.0637     -0.01357
      7       5.2593     -0.00000
      8       7.1987     -0.00000
      9       7.4065     -0.00000
     10       9.0014      0.00000
     11      10.0422      0.00000
     12      11.4970      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6530      1.00000
      2      -9.2065      1.00000
      3      -7.2171      1.00000
      4      -4.2363      1.00000
      5      -1.0264      1.00000
      6       3.0637     -0.01357
      7       5.2593     -0.00000
      8       7.1987     -0.00000
      9       7.4065     -0.00000
     10       9.0014      0.00000
     11      10.0422      0.00000
     12      11.4970      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6133      1.00000
      2      -8.1611      1.00000
      3      -6.1669      1.00000
      4      -3.1730      1.00000
      5       0.0021      1.00000
      6       3.8742     -0.00000
      7       5.3183     -0.00000
      8       6.2573     -0.00000
      9       6.7198     -0.00000
     10       8.1096     -0.00000
     11       8.2461      0.00000
     12       8.6392      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.6133      1.00000
      2      -8.1611      1.00000
      3      -6.1669      1.00000
      4      -3.1730      1.00000
      5       0.0021      1.00000
      6       3.8742     -0.00000
      7       5.3183     -0.00000
      8       6.2573     -0.00000
      9       6.7198     -0.00000
     10       8.1096     -0.00000
     11       8.2461      0.00000
     12       8.6392      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.6133      1.00000
      2      -8.1611      1.00000
      3      -6.1669      1.00000
      4      -3.1730      1.00000
      5       0.0021      1.00000
      6       3.8742     -0.00000
      7       5.3183     -0.00000
      8       6.2573     -0.00000
      9       6.7198     -0.00000
     10       8.1096     -0.00000
     11       8.2461      0.00000
     12       8.6392      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1556      1.00000
      2      -6.6947      1.00000
      3      -4.6963      1.00000
      4      -1.7118      1.00000
      5       1.2002      1.00000
      6       2.0915      1.00008
      7       3.4349     -0.00000
      8       5.2285     -0.00000
      9       5.5132     -0.00000
     10       7.4157     -0.00000
     11       7.9655     -0.00000
     12      10.0321      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1556      1.00000
      2      -6.6947      1.00000
      3      -4.6963      1.00000
      4      -1.7118      1.00000
      5       1.2002      1.00000
      6       2.0915      1.00008
      7       3.4349     -0.00000
      8       5.2285     -0.00000
      9       5.5132     -0.00000
     10       7.4157     -0.00000
     11       7.9655     -0.00000
     12      10.1767      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1556      1.00000
      2      -6.6947      1.00000
      3      -4.6963      1.00000
      4      -1.7118      1.00000
      5       1.2002      1.00000
      6       2.0915      1.00008
      7       3.4349     -0.00000
      8       5.2285     -0.00000
      9       5.5132     -0.00000
     10       7.4157     -0.00000
     11       7.9655     -0.00000
     12       9.8241      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2765      1.00000
      2      -4.8070      1.00000
      3      -2.8270      1.00000
      4      -1.3212      1.00000
      5      -0.1790      1.00000
      6       0.7576      1.00000
      7       2.3615      1.01943
      8       3.4179     -0.00000
      9       5.1817     -0.00000
     10       7.0340     -0.00000
     11       7.9230     -0.00000
     12       9.7017      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2765      1.00000
      2      -4.8070      1.00000
      3      -2.8270      1.00000
      4      -1.3212      1.00000
      5      -0.1790      1.00000
      6       0.7575      1.00000
      7       2.3615      1.01943
      8       3.4179     -0.00000
      9       5.1817     -0.00000
     10       7.0340     -0.00000
     11       7.9230     -0.00000
     12       9.4806      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2765      1.00000
      2      -4.8070      1.00000
      3      -2.8270      1.00000
      4      -1.3212      1.00000
      5      -0.1790      1.00000
      6       0.7576      1.00000
      7       2.3615      1.01943
      8       3.4179     -0.00000
      9       5.1817     -0.00000
     10       7.0340     -0.00000
     11       7.9230     -0.00000
     12       9.6795      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9927      1.00000
      2      -3.9617      1.00000
      3      -2.5625      1.00000
      4      -2.5049      1.00000
      5      -0.8533      1.00000
      6       0.0156      1.00000
      7       2.4739      1.03336
      8       2.8716     -0.00410
      9       5.2883     -0.00000
     10       5.7648     -0.00000
     11       8.6379      0.00000
     12       9.1082      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9927      1.00000
      2      -3.9617      1.00000
      3      -2.5625      1.00000
      4      -2.5049      1.00000
      5      -0.8533      1.00000
      6       0.0156      1.00000
      7       2.4739      1.03336
      8       2.8716     -0.00410
      9       5.2883     -0.00000
     10       5.7648     -0.00000
     11       8.6379      0.00000
     12       9.1085      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9927      1.00000
      2      -3.9617      1.00000
      3      -2.5625      1.00000
      4      -2.5049      1.00000
      5      -0.8533      1.00000
      6       0.0156      1.00000
      7       2.4739      1.03336
      8       2.8716     -0.00410
      9       5.2883     -0.00000
     10       5.7648     -0.00000
     11       8.6379      0.00000
     12       9.1065      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8609      1.00000
      2      -9.4154      1.00000
      3      -7.4270      1.00000
      4      -4.4497      1.00000
      5      -1.2342      1.00000
      6       2.8747     -0.00721
      7       5.0896     -0.00000
      8       7.0546     -0.00000
      9       7.2670     -0.00000
     10      10.6424      0.00000
     11      10.7025      0.00000
     12      11.4301      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8609      1.00000
      2      -9.4154      1.00000
      3      -7.4270      1.00000
      4      -4.4497      1.00000
      5      -1.2342      1.00000
      6       2.8747     -0.00721
      7       5.0896     -0.00000
      8       7.0546     -0.00000
      9       7.2670     -0.00000
     10      10.6424      0.00000
     11      10.7025      0.00000
     12      11.4296      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8609      1.00000
      2      -9.4154      1.00000
      3      -7.4270      1.00000
      4      -4.4497      1.00000
      5      -1.2342      1.00000
      6       2.8747     -0.00721
      7       5.0896     -0.00000
      8       7.0546     -0.00000
      9       7.2670     -0.00000
     10      10.6423      0.00000
     11      10.7025      0.00000
     12      11.4319      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0293      1.00000
      2      -8.5795      1.00000
      3      -6.5871      1.00000
      4      -3.5974      1.00000
      5      -0.4060      1.00000
      6       3.6054     -0.00000
      7       5.7379     -0.00000
      8       7.0719     -0.00000
      9       7.7531     -0.00000
     10       8.1768      0.00000
     11       8.5065      0.00000
     12       9.4653      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0293      1.00000
      2      -8.5795      1.00000
      3      -6.5871      1.00000
      4      -3.5974      1.00000
      5      -0.4060      1.00000
      6       3.6054     -0.00000
      7       5.7379     -0.00000
      8       7.0719     -0.00000
      9       7.7531     -0.00000
     10       8.1768      0.00000
     11       8.5065      0.00000
     12       9.4653      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0293      1.00000
      2      -8.5795      1.00000
      3      -6.5871      1.00000
      4      -3.5974      1.00000
      5      -0.4060      1.00000
      6       3.6054     -0.00000
      7       5.7379     -0.00000
      8       7.0719     -0.00000
      9       7.7531     -0.00000
     10       8.1768      0.00000
     11       8.5065      0.00000
     12       9.4653      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0293      1.00000
      2      -8.5795      1.00000
      3      -6.5871      1.00000
      4      -3.5974      1.00000
      5      -0.4060      1.00000
      6       3.6054     -0.00000
      7       5.7379     -0.00000
      8       7.0719     -0.00000
      9       7.7531     -0.00000
     10       8.1768      0.00000
     11       8.5065      0.00000
     12       9.4653      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0293      1.00000
      2      -8.5795      1.00000
      3      -6.5871      1.00000
      4      -3.5974      1.00000
      5      -0.4060      1.00000
      6       3.6054     -0.00000
      7       5.7379     -0.00000
      8       7.0719     -0.00000
      9       7.7531     -0.00000
     10       8.1768      0.00000
     11       8.5065      0.00000
     12       9.4653      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0293      1.00000
      2      -8.5795      1.00000
      3      -6.5871      1.00000
      4      -3.5974      1.00000
      5      -0.4060      1.00000
      6       3.6054     -0.00000
      7       5.7379     -0.00000
      8       7.0719     -0.00000
      9       7.7531     -0.00000
     10       8.1768      0.00000
     11       8.5065      0.00000
     12       9.4653      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7807      1.00000
      2      -7.3236      1.00000
      3      -5.3262      1.00000
      4      -2.3298      1.00000
      5       0.7971      1.00000
      6       3.5468     -0.00000
      7       4.7828     -0.00000
      8       5.3705     -0.00000
      9       6.7274     -0.00000
     10       7.0785     -0.00000
     11       8.1213     -0.00000
     12       8.9724      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7807      1.00000
      2      -7.3236      1.00000
      3      -5.3262      1.00000
      4      -2.3298      1.00000
      5       0.7971      1.00000
      6       3.5468     -0.00000
      7       4.7828     -0.00000
      8       5.3705     -0.00000
      9       6.7274     -0.00000
     10       7.0785     -0.00000
     11       8.1213     -0.00000
     12       8.9724      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7807      1.00000
      2      -7.3236      1.00000
      3      -5.3262      1.00000
      4      -2.3298      1.00000
      5       0.7971      1.00000
      6       3.5468     -0.00000
      7       4.7828     -0.00000
      8       5.3705     -0.00000
      9       6.7274     -0.00000
     10       7.0785     -0.00000
     11       8.1213     -0.00000
     12       8.9724      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7807      1.00000
      2      -7.3236      1.00000
      3      -5.3262      1.00000
      4      -2.3298      1.00000
      5       0.7971      1.00000
      6       3.5468     -0.00000
      7       4.7828     -0.00000
      8       5.3705     -0.00000
      9       6.7274     -0.00000
     10       7.0785     -0.00000
     11       8.1213     -0.00000
     12       8.9724      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7807      1.00000
      2      -7.3236      1.00000
      3      -5.3262      1.00000
      4      -2.3298      1.00000
      5       0.7971      1.00000
      6       3.5468     -0.00000
      7       4.7828     -0.00000
      8       5.3705     -0.00000
      9       6.7274     -0.00000
     10       7.0785     -0.00000
     11       8.1213     -0.00000
     12       8.9724      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7807      1.00000
      2      -7.3236      1.00000
      3      -5.3262      1.00000
      4      -2.3298      1.00000
      5       0.7971      1.00000
      6       3.5468     -0.00000
      7       4.7828     -0.00000
      8       5.3705     -0.00000
      9       6.7274     -0.00000
     10       7.0785     -0.00000
     11       8.1213     -0.00000
     12       8.9724      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.1123      1.00000
      2      -5.6456      1.00000
      3      -3.6500      1.00000
      4      -0.7531      1.00000
      5       0.4135      1.00000
      6       1.9009      1.00000
      7       2.7288      0.37095
      8       3.9266     -0.00000
      9       6.1212     -0.00000
     10       6.7160     -0.00000
     11       7.5627     -0.00000
     12       8.3463      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.1123      1.00000
      2      -5.6456      1.00000
      3      -3.6500      1.00000
      4      -0.7531      1.00000
      5       0.4135      1.00000
      6       1.9009      1.00000
      7       2.7288      0.37096
      8       3.9266     -0.00000
      9       6.1212     -0.00000
     10       6.7160     -0.00000
     11       7.5627     -0.00000
     12       8.3463      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.1123      1.00000
      2      -5.6456      1.00000
      3      -3.6500      1.00000
      4      -0.7531      1.00000
      5       0.4135      1.00000
      6       1.9009      1.00000
      7       2.7288      0.37095
      8       3.9266     -0.00000
      9       6.1212     -0.00000
     10       6.7160     -0.00000
     11       7.5627     -0.00000
     12       8.3464      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.1123      1.00000
      2      -5.6456      1.00000
      3      -3.6500      1.00000
      4      -0.7531      1.00000
      5       0.4135      1.00000
      6       1.9009      1.00000
      7       2.7288      0.37094
      8       3.9266     -0.00000
      9       6.1212     -0.00000
     10       6.7160     -0.00000
     11       7.5627     -0.00000
     12       8.3467      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.1123      1.00000
      2      -5.6456      1.00000
      3      -3.6500      1.00000
      4      -0.7531      1.00000
      5       0.4135      1.00000
      6       1.9009      1.00000
      7       2.7288      0.37095
      8       3.9266     -0.00000
      9       6.1212     -0.00000
     10       6.7160     -0.00000
     11       7.5627     -0.00000
     12       8.3466      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.1123      1.00000
      2      -5.6456      1.00000
      3      -3.6500      1.00000
      4      -0.7531      1.00000
      5       0.4135      1.00000
      6       1.9009      1.00000
      7       2.7288      0.37096
      8       3.9266     -0.00000
      9       6.1212     -0.00000
     10       6.7160     -0.00000
     11       7.5627     -0.00000
     12       8.3464      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -3.5537      1.00000
      3      -2.5236      1.00000
      4      -1.7009      1.00000
      5      -0.9464      1.00000
      6       0.9691      1.00000
      7       1.7940      1.00000
      8       4.0058     -0.00000
      9       4.5455     -0.00000
     10       6.7163     -0.00000
     11       7.1191     -0.00000
     12       8.1098     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -3.5537      1.00000
      3      -2.5236      1.00000
      4      -1.7009      1.00000
      5      -0.9464      1.00000
      6       0.9691      1.00000
      7       1.7940      1.00000
      8       4.0058     -0.00000
      9       4.5455     -0.00000
     10       6.7163     -0.00000
     11       7.1191     -0.00000
     12       8.1098     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -3.5537      1.00000
      3      -2.5236      1.00000
      4      -1.7009      1.00000
      5      -0.9464      1.00000
      6       0.9691      1.00000
      7       1.7940      1.00000
      8       4.0058     -0.00000
      9       4.5455     -0.00000
     10       6.7163     -0.00000
     11       7.1191     -0.00000
     12       8.1098     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -3.5537      1.00000
      3      -2.5236      1.00000
      4      -1.7009      1.00000
      5      -0.9464      1.00000
      6       0.9691      1.00000
      7       1.7940      1.00000
      8       4.0058     -0.00000
      9       4.5455     -0.00000
     10       6.7163     -0.00000
     11       7.1191     -0.00000
     12       8.1098     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -3.5537      1.00000
      3      -2.5236      1.00000
      4      -1.7009      1.00000
      5      -0.9464      1.00000
      6       0.9691      1.00000
      7       1.7940      1.00000
      8       4.0058     -0.00000
      9       4.5455     -0.00000
     10       6.7163     -0.00000
     11       7.1191     -0.00000
     12       8.1098     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -3.5537      1.00000
      3      -2.5236      1.00000
      4      -1.7009      1.00000
      5      -0.9464      1.00000
      6       0.9691      1.00000
      7       1.7940      1.00000
      8       4.0058     -0.00000
      9       4.5455     -0.00000
     10       6.7163     -0.00000
     11       7.1191     -0.00000
     12       8.1098     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9890      1.00000
      2      -7.5330      1.00000
      3      -5.5363      1.00000
      4      -2.5387      1.00000
      5       0.6106      1.00000
      6       4.3357     -0.00000
      7       5.6353     -0.00000
      8       6.0939     -0.00000
      9       6.8460     -0.00000
     10       7.1538     -0.00000
     11       7.3026     -0.00000
     12       8.7005      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9890      1.00000
      2      -7.5330      1.00000
      3      -5.5363      1.00000
      4      -2.5387      1.00000
      5       0.6106      1.00000
      6       4.3357     -0.00000
      7       5.6353     -0.00000
      8       6.0939     -0.00000
      9       6.8460     -0.00000
     10       7.1538     -0.00000
     11       7.3026     -0.00000
     12       8.7005      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9890      1.00000
      2      -7.5330      1.00000
      3      -5.5363      1.00000
      4      -2.5387      1.00000
      5       0.6106      1.00000
      6       4.3357     -0.00000
      7       5.6353     -0.00000
      8       6.0939     -0.00000
      9       6.8460     -0.00000
     10       7.1538     -0.00000
     11       7.3026     -0.00000
     12       8.7005      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5299      1.00000
      2      -6.0652      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7820      1.00000
      6       2.6769      0.58303
      7       4.0040     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0042     -0.00000
     11       6.6837     -0.00000
     12       7.7990     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5299      1.00000
      2      -6.0652      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7820      1.00000
      6       2.6769      0.58302
      7       4.0040     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0042     -0.00000
     11       6.6837     -0.00000
     12       7.7990     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5299      1.00000
      2      -6.0652      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7820      1.00000
      6       2.6769      0.58303
      7       4.0040     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0042     -0.00000
     11       6.6837     -0.00000
     12       7.7990     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5299      1.00000
      2      -6.0652      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7820      1.00000
      6       2.6769      0.58303
      7       4.0040     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0042     -0.00000
     11       6.6837     -0.00000
     12       7.7990     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5299      1.00000
      2      -6.0652      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7820      1.00000
      6       2.6769      0.58303
      7       4.0040     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0042     -0.00000
     11       6.6837     -0.00000
     12       7.7990     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5299      1.00000
      2      -6.0652      1.00000
      3      -4.0667      1.00000
      4      -1.0918      1.00000
      5       1.7820      1.00000
      6       2.6769      0.58303
      7       4.0040     -0.00000
      8       4.7090     -0.00000
      9       5.6511     -0.00000
     10       6.0042     -0.00000
     11       6.6837     -0.00000
     12       7.7990     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6492      1.00000
      2      -4.1774      1.00000
      3      -2.2049      1.00000
      4      -0.7057      1.00000
      5       0.4203      1.00000
      6       1.3497      1.00000
      7       2.9065     -0.02923
      8       3.7439     -0.00000
      9       4.4132     -0.00000
     10       5.4412     -0.00000
     11       6.2339     -0.00000
     12       7.6469     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6492      1.00000
      2      -4.1774      1.00000
      3      -2.2049      1.00000
      4      -0.7057      1.00000
      5       0.4203      1.00000
      6       1.3497      1.00000
      7       2.9065     -0.02923
      8       3.7439     -0.00000
      9       4.4132     -0.00000
     10       5.4412     -0.00000
     11       6.2339     -0.00000
     12       7.6468     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6492      1.00000
      2      -4.1774      1.00000
      3      -2.2049      1.00000
      4      -0.7057      1.00000
      5       0.4203      1.00000
      6       1.3497      1.00000
      7       2.9065     -0.02924
      8       3.7439     -0.00000
      9       4.4132     -0.00000
     10       5.4412     -0.00000
     11       6.2339     -0.00000
     12       7.6461     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6492      1.00000
      2      -4.1774      1.00000
      3      -2.2049      1.00000
      4      -0.7057      1.00000
      5       0.4203      1.00000
      6       1.3497      1.00000
      7       2.9065     -0.02923
      8       3.7439     -0.00000
      9       4.4132     -0.00000
     10       5.4412     -0.00000
     11       6.2339     -0.00000
     12       7.6462     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6492      1.00000
      2      -4.1774      1.00000
      3      -2.2049      1.00000
      4      -0.7057      1.00000
      5       0.4203      1.00000
      6       1.3497      1.00000
      7       2.9065     -0.02924
      8       3.7439     -0.00000
      9       4.4132     -0.00000
     10       5.4412     -0.00000
     11       6.2339     -0.00000
     12       7.6459     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6492      1.00000
      2      -4.1774      1.00000
      3      -2.2049      1.00000
      4      -0.7057      1.00000
      5       0.4203      1.00000
      6       1.3497      1.00000
      7       2.9065     -0.02923
      8       3.7439     -0.00000
      9       4.4132     -0.00000
     10       5.4412     -0.00000
     11       6.2339     -0.00000
     12       7.6466     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3686      1.00000
      2      -3.3324      1.00000
      3      -1.9307      1.00000
      4      -1.8918      1.00000
      5      -0.2555      1.00000
      6       0.6364      1.00000
      7       2.9549     -0.03491
      8       3.1693     -0.00217
      9       4.2632     -0.00000
     10       5.6010     -0.00000
     11       6.0022     -0.00000
     12       6.5030     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3686      1.00000
      2      -3.3324      1.00000
      3      -1.9307      1.00000
      4      -1.8918      1.00000
      5      -0.2555      1.00000
      6       0.6364      1.00000
      7       2.9549     -0.03491
      8       3.1693     -0.00217
      9       4.2632     -0.00000
     10       5.6010     -0.00000
     11       6.0022     -0.00000
     12       6.5030     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3686      1.00000
      2      -3.3324      1.00000
      3      -1.9307      1.00000
      4      -1.8918      1.00000
      5      -0.2555      1.00000
      6       0.6364      1.00000
      7       2.9549     -0.03491
      8       3.1693     -0.00217
      9       4.2632     -0.00000
     10       5.6010     -0.00000
     11       6.0022     -0.00000
     12       6.5030     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8584      1.00000
      2      -4.3864      1.00000
      3      -2.4025      1.00000
      4       0.3872      1.00000
      5       1.4621      1.00000
      6       1.7529      1.00000
      7       2.9656     -0.03367
      8       3.2616     -0.00024
      9       4.0537     -0.00000
     10       4.7691     -0.00000
     11       5.6069     -0.00000
     12       7.4227     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8584      1.00000
      2      -4.3864      1.00000
      3      -2.4025      1.00000
      4       0.3872      1.00000
      5       1.4621      1.00000
      6       1.7529      1.00000
      7       2.9656     -0.03367
      8       3.2616     -0.00024
      9       4.0537     -0.00000
     10       4.7691     -0.00000
     11       5.6069     -0.00000
     12       7.4227     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8584      1.00000
      2      -4.3864      1.00000
      3      -2.4025      1.00000
      4       0.3872      1.00000
      5       1.4621      1.00000
      6       1.7529      1.00000
      7       2.9656     -0.03367
      8       3.2616     -0.00024
      9       4.0537     -0.00000
     10       4.7691     -0.00000
     11       5.6069     -0.00000
     12       7.4227     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7668      1.00000
      2      -2.3038      1.00000
      3      -1.2787      1.00000
      4      -0.4977      1.00000
      5       0.2721      1.00000
      6       1.1190      1.00000
      7       2.1039      1.00011
      8       2.2803      1.00597
      9       3.5797     -0.00000
     10       4.7990     -0.00000
     11       5.5555     -0.00000
     12       5.7974     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7668      1.00000
      2      -2.3038      1.00000
      3      -1.2787      1.00000
      4      -0.4977      1.00000
      5       0.2721      1.00000
      6       1.1189      1.00000
      7       2.1039      1.00011
      8       2.2803      1.00597
      9       3.5797     -0.00000
     10       4.7990     -0.00000
     11       5.5555     -0.00000
     12       5.7974     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7668      1.00000
      2      -2.3038      1.00000
      3      -1.2787      1.00000
      4      -0.4977      1.00000
      5       0.2721      1.00000
      6       1.1189      1.00000
      7       2.1039      1.00011
      8       2.2803      1.00597
      9       3.5797     -0.00000
     10       4.7990     -0.00000
     11       5.5555     -0.00000
     12       5.7974     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7668      1.00000
      2      -2.3038      1.00000
      3      -1.2787      1.00000
      4      -0.4977      1.00000
      5       0.2721      1.00000
      6       1.1189      1.00000
      7       2.1039      1.00011
      8       2.2803      1.00597
      9       3.5797     -0.00000
     10       4.7990     -0.00000
     11       5.5555     -0.00000
     12       5.7974     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7668      1.00000
      2      -2.3038      1.00000
      3      -1.2787      1.00000
      4      -0.4977      1.00000
      5       0.2721      1.00000
      6       1.1190      1.00000
      7       2.1039      1.00011
      8       2.2803      1.00597
      9       3.5797     -0.00000
     10       4.7990     -0.00000
     11       5.5555     -0.00000
     12       5.7974     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7668      1.00000
      2      -2.3038      1.00000
      3      -1.2787      1.00000
      4      -0.4977      1.00000
      5       0.2721      1.00000
      6       1.1189      1.00000
      7       2.1039      1.00011
      8       2.2803      1.00597
      9       3.5797     -0.00000
     10       4.7990     -0.00000
     11       5.5555     -0.00000
     12       5.7974     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5251      1.00000
      2      -1.4591      1.00000
      3      -1.4586      1.00000
      4      -0.1222      1.00000
      5      -0.1099      1.00000
      6      -0.0622      1.00000
      7       1.6313      1.00000
      8       1.6330      1.00000
      9       3.1248     -0.00490
     10       4.9735     -0.00000
     11       5.3892     -0.00000
     12       5.3986     -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  15.782  -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  13.803   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  15.782  -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
116.085 -62.003   0.000  -0.193  -0.000  -0.000  -0.007   0.000
-62.003  33.117  -0.000   0.094   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.112   0.000  -0.000  -0.327  -0.000   0.000
 -0.193   0.094   0.000   1.678   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
 -0.007   0.005  -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
 -0.001   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
 -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    266.1885: real time    268.1584
    FORNL :  cpu time      0.3681: real time      0.3735
    FORCOR:  cpu time      1.8694: real time      1.8805
    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
 -----------------------------------------------------------------------------------------------
   -.184E-05 -.141E-05 0.159E+03   0.411E-13 0.248E-13 -.158E+03   0.236E-05 0.200E-05 -.113E+01
   0.189E-05 -.342E-05 0.547E+02   -.156E-12 -.853E-13 -.544E+02   -.221E-05 0.304E-05 -.335E+00
   -.848E-07 -.167E-05 -.544E+02   0.166E-12 0.926E-13 0.541E+02   -.999E-07 0.189E-05 0.275E+00
   -.177E-05 -.537E-05 -.159E+03   -.505E-13 -.272E-13 0.158E+03   0.191E-05 0.581E-05 0.121E+01
 -----------------------------------------------------------------------------------------------
   -.171E-05 -.124E-04 -.116E-01   0.721E-15 0.484E-14 0.000E+00   0.197E-05 0.127E-04 0.161E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001      0.012547
      1.42873      0.82488      2.33311        -0.000002     -0.000001     -0.055687
      2.85746      1.64976      4.57102         0.000001      0.000001      0.025160
      0.00000      0.00000      6.89246         0.000000      0.000000      0.017980
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.004799


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94581406 eV

  energy  without entropy=      -10.94495542  energy(sigma->0) =      -10.94552784
 
 d Force = 0.2565953E-03[-0.224E-02, 0.276E-02]  d Energy = 0.8705873E-03-0.614E-03
 d Force =-0.1298725E+02[-0.131E+02,-0.129E+02]  d Ewald  =-0.1298730E+02 0.472E-04


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


    POTLOK:  cpu time      1.8710: real time      1.8824


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.461E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  26.3610
 eigenvalue spectrum of G is 26.3610


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


    WAVPRE:  cpu time      0.0054: real time      0.1686
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0543: real time      0.0546
    POTLOK:  cpu time      1.8679: real time      1.8801
    EDDIAG:  cpu time    321.9556: real time    324.6408
    CHARGE:  cpu time      0.2006: real time      0.2024
 writing wavefunctions
     LOOP+:  cpu time   6439.5642: real time   6494.6508


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


    POTLOK:  cpu time      0.6438: real time      0.6496
    SETDIJ:  cpu time      1.2189: real time      1.2243
    TRIAL :  cpu time    322.6744: real time    325.3255
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2020: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    324.7491: real time    327.4138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2143769E-01  (-0.1290077E-01)
 number of electron      12.0000000 magnetization      -0.0001379
 augmentation part       -0.0009178 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -526.47936602
  -exchange      EXHF   =        26.63406370
  -V(xc)+E(xc)   XCENC  =       -66.84586623
  PAW double counting   =     80503.52764701   -80422.76798275
  entropy T*S    EENTRO =        -0.00207932
  eigenvalues    EBANDS =       -33.51183495
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92436750 eV

  energy without entropy =      -10.92228818  energy(sigma->0) =      -10.92367440
  exchange ACFDT corr.  =        -0.00359167  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6481
    SETDIJ:  cpu time      1.2189: real time      1.2244
    TRIAL :  cpu time    322.8284: real time    325.4909
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    324.8952: real time    327.5709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9194396E-02  (-0.7907696E-02)
 number of electron      12.0000000 magnetization      -0.0001396
 augmentation part       -0.0008887 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -525.26889020
  -exchange      EXHF   =        26.62479813
  -V(xc)+E(xc)   XCENC  =       -66.84890603
  PAW double counting   =     80466.17362975   -80385.41366992
  entropy T*S    EENTRO =        -0.00215922
  eigenvalues    EBANDS =       -34.71934409
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93356190 eV

  energy without entropy =      -10.93140268  energy(sigma->0) =      -10.93284216
  exchange ACFDT corr.  =        -0.00410705  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6485
    SETDIJ:  cpu time      1.2182: real time      1.2237
    TRIAL :  cpu time    323.2887: real time    325.9771
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    325.3549: real time    328.0566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5629069E-02  (-0.4830801E-02)
 number of electron      12.0000000 magnetization      -0.0001351
 augmentation part       -0.0008800 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -524.43049494
  -exchange      EXHF   =        26.61689502
  -V(xc)+E(xc)   XCENC  =       -66.85147848
  PAW double counting   =     80446.67933444   -80365.91927049
  entropy T*S    EENTRO =        -0.00211622
  eigenvalues    EBANDS =       -35.55291708
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93919097 eV

  energy without entropy =      -10.93707475  energy(sigma->0) =      -10.93848556
  exchange ACFDT corr.  =        -0.00384707  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6478
    SETDIJ:  cpu time      1.2151: real time      1.2207
    TRIAL :  cpu time    323.2390: real time    325.9252
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    325.3018: real time    328.0013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3395579E-02  (-0.2451339E-02)
 number of electron      12.0000000 magnetization      -0.0001289
 augmentation part       -0.0008808 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -524.48362156
  -exchange      EXHF   =        26.61469556
  -V(xc)+E(xc)   XCENC  =       -66.85219881
  PAW double counting   =     80464.29077528   -80383.53096321
  entropy T*S    EENTRO =        -0.00203382
  eigenvalues    EBANDS =       -35.50005737
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94258655 eV

  energy without entropy =      -10.94055272  energy(sigma->0) =      -10.94190861
  exchange ACFDT corr.  =        -0.00383165  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2171: real time      1.2229
    TRIAL :  cpu time    323.4548: real time    326.1323
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    325.5199: real time    328.2110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1722809E-02  (-0.1176593E-02)
 number of electron      12.0000000 magnetization      -0.0001237
 augmentation part       -0.0008746 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -524.90848666
  -exchange      EXHF   =        26.61603706
  -V(xc)+E(xc)   XCENC  =       -66.85177234
  PAW double counting   =     80513.24498700   -80432.48558790
  entropy T*S    EENTRO =        -0.00199687
  eigenvalues    EBANDS =       -35.07835248
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94430936 eV

  energy without entropy =      -10.94231249  energy(sigma->0) =      -10.94364373
  exchange ACFDT corr.  =        -0.00375850  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2168: real time      1.2225
    TRIAL :  cpu time    323.0946: real time    325.7616
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    325.1597: real time    327.8400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7808723E-03  (-0.5479606E-03)
 number of electron      12.0000000 magnetization      -0.0001195
 augmentation part       -0.0008551 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -525.14659954
  -exchange      EXHF   =        26.61755310
  -V(xc)+E(xc)   XCENC  =       -66.85126553
  PAW double counting   =     80579.98644166   -80499.22726443
  entropy T*S    EENTRO =        -0.00201343
  eigenvalues    EBANDS =       -34.84285840
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94509023 eV

  energy without entropy =      -10.94307680  energy(sigma->0) =      -10.94441909
  exchange ACFDT corr.  =        -0.00371619  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2231: real time      1.2289
    TRIAL :  cpu time    323.2736: real time    325.9501
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    325.3443: real time    328.0342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4031186E-03  (-0.3368091E-03)
 number of electron      12.0000000 magnetization      -0.0001158
 augmentation part       -0.0008270 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -525.10128327
  -exchange      EXHF   =        26.61792748
  -V(xc)+E(xc)   XCENC  =       -66.85111981
  PAW double counting   =     80654.10848371   -80573.34941389
  entropy T*S    EENTRO =        -0.00204345
  eigenvalues    EBANDS =       -34.88897393
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94549335 eV

  energy without entropy =      -10.94344990  energy(sigma->0) =      -10.94481220
  exchange ACFDT corr.  =        -0.00409797  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2188: real time      1.2246
    TRIAL :  cpu time    323.1248: real time    325.8098
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    325.1917: real time    327.8902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2350203E-03  (-0.1753669E-03)
 number of electron      12.0000000 magnetization      -0.0001123
 augmentation part       -0.0007966 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -524.97347083
  -exchange      EXHF   =        26.61766702
  -V(xc)+E(xc)   XCENC  =       -66.85118671
  PAW double counting   =     80727.58458570   -80646.82554291
  entropy T*S    EENTRO =        -0.00205717
  eigenvalues    EBANDS =       -35.01663697
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94572837 eV

  energy without entropy =      -10.94367120  energy(sigma->0) =      -10.94504265
  exchange ACFDT corr.  =        -0.00376909  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2214: real time      1.2272
    TRIAL :  cpu time    323.4722: real time    326.1548
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    325.5423: real time    328.2380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1419881E-03  (-0.1412934E-03)
 number of electron      12.0000000 magnetization      -0.0001089
 augmentation part       -0.0007668 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -524.93285042
  -exchange      EXHF   =        26.61752656
  -V(xc)+E(xc)   XCENC  =       -66.85122590
  PAW double counting   =     80796.68638497   -80715.92728436
  entropy T*S    EENTRO =        -0.00205560
  eigenvalues    EBANDS =       -35.05726383
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94587036 eV

  energy without entropy =      -10.94381476  energy(sigma->0) =      -10.94518516
  exchange ACFDT corr.  =        -0.00378571  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2164: real time      1.2220
    TRIAL :  cpu time    322.9278: real time    325.6047
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    324.9928: real time    327.6832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097523E-03  (-0.7110625E-04)
 number of electron      12.0000000 magnetization      -0.0001059
 augmentation part       -0.0007389 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -524.97543642
  -exchange      EXHF   =        26.61758636
  -V(xc)+E(xc)   XCENC  =       -66.85120616
  PAW double counting   =     80860.03014314   -80779.27100980
  entropy T*S    EENTRO =        -0.00205315
  eigenvalues    EBANDS =       -35.01490142
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94598011 eV

  energy without entropy =      -10.94392696  energy(sigma->0) =      -10.94529573
  exchange ACFDT corr.  =        -0.00378713  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2182: real time      1.2240
    TRIAL :  cpu time    322.6699: real time    325.3441
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2023: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    324.7368: real time    327.4241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5267734E-04  (-0.3505128E-04)
 number of electron      12.0000000 magnetization      -0.0001031
 augmentation part       -0.0007144 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -525.01810805
  -exchange      EXHF   =        26.61761251
  -V(xc)+E(xc)   XCENC  =       -66.85119550
  PAW double counting   =     80916.48133508   -80835.72214670
  entropy T*S    EENTRO =        -0.00205758
  eigenvalues    EBANDS =       -34.97237675
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94603279 eV

  energy without entropy =      -10.94397520  energy(sigma->0) =      -10.94534693
  exchange ACFDT corr.  =        -0.00378752  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2181: real time      1.2237
    TRIAL :  cpu time    323.1382: real time    325.8119
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2022: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    325.2052: real time    327.8919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2665333E-04  (-0.1824465E-04)
 number of electron      12.0000000 magnetization      -0.0001005
 augmentation part       -0.0006940 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -525.01679344
  -exchange      EXHF   =        26.61750207
  -V(xc)+E(xc)   XCENC  =       -66.85122649
  PAW double counting   =     80964.63716362   -80883.87796404
  entropy T*S    EENTRO =        -0.00206588
  eigenvalues    EBANDS =       -34.97358336
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94605944 eV

  energy without entropy =      -10.94399356  energy(sigma->0) =      -10.94537081
  exchange ACFDT corr.  =        -0.00379454  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2195: real time      1.2250
    TRIAL :  cpu time    322.8296: real time    325.4975
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    324.8978: real time    327.5793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371113E-04  (-0.8785319E-05)
 number of electron      12.0000000 magnetization      -0.0000980
 augmentation part       -0.0006777 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -524.98947870
  -exchange      EXHF   =        26.61733730
  -V(xc)+E(xc)   XCENC  =       -66.85127410
  PAW double counting   =     81004.92517365   -80924.16597982
  entropy T*S    EENTRO =        -0.00207221
  eigenvalues    EBANDS =       -35.00068538
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94607315 eV

  energy without entropy =      -10.94400094  energy(sigma->0) =      -10.94538241
  exchange ACFDT corr.  =        -0.00380517  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2174: real time      1.2232
    TRIAL :  cpu time    322.8892: real time    325.5644
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.5699: real time    325.2768
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    647.5251: real time    652.9204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6283051E-05  (-0.3914393E-05)
 number of electron      12.0000000 magnetization      -0.0000955
 augmentation part       -0.0006646 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       293.61146663
  -Hartree energ DENC   =      -524.97166727
  -exchange      EXHF   =        26.61727749
  -V(xc)+E(xc)   XCENC  =       -66.85129643
  PAW double counting   =     81038.36416350   -80957.60497520
  entropy T*S    EENTRO =        -0.00207467
  eigenvalues    EBANDS =       -35.01838578
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94607943 eV

  energy without entropy =      -10.94400476  energy(sigma->0) =      -10.94538788
  exchange ACFDT corr.  =        -0.00381353  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8515


 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 -70.3324       3 -70.3329       4 -70.4454
 
 
 
 E-fermi :   2.7073     XC(G=0):  -4.7638     alpha+bet : -8.1680

 Fermi energy:         2.7072666192

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4441      1.00000
      2     -10.0299      1.00000
      3      -8.0438      1.00000
      4      -5.1176      1.00000
      5      -1.8706      1.00000
      6       2.2350      1.00219
      7       4.5474     -0.00000
      8       6.5403     -0.00000
      9       6.7516     -0.00000
     10      10.8392      0.00000
     11      10.9122      0.00000
     12      15.4462      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2362      1.00000
      2      -9.8211      1.00000
      3      -7.8339      1.00000
      4      -4.9035      1.00000
      5      -1.6614      1.00000
      6       2.4380      1.03381
      7       4.7242     -0.00000
      8       6.7125     -0.00000
      9       6.9198     -0.00000
     10      10.9787      0.00000
     11      11.0290      0.00000
     12      12.5505      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2362      1.00000
      2      -9.8211      1.00000
      3      -7.8339      1.00000
      4      -4.9035      1.00000
      5      -1.6614      1.00000
      6       2.4380      1.03381
      7       4.7242     -0.00000
      8       6.7125     -0.00000
      9       6.9198     -0.00000
     10      10.9787      0.00000
     11      11.0290      0.00000
     12      12.5505      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2362      1.00000
      2      -9.8211      1.00000
      3      -7.8339      1.00000
      4      -4.9035      1.00000
      5      -1.6614      1.00000
      6       2.4380      1.03381
      7       4.7242     -0.00000
      8       6.7125     -0.00000
      9       6.9198     -0.00000
     10      10.9787      0.00000
     11      11.0290      0.00000
     12      12.5505      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6124      1.00000
      2      -9.1945      1.00000
      3      -7.2041      1.00000
      4      -4.2625      1.00000
      5      -1.0365      1.00000
      6       3.0217     -0.02395
      7       5.2429     -0.00000
      8       7.1947     -0.00000
      9       7.3852     -0.00000
     10       9.0378      0.00000
     11      10.0520      0.00000
     12      11.4662      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6124      1.00000
      2      -9.1945      1.00000
      3      -7.2041      1.00000
      4      -4.2625      1.00000
      5      -1.0365      1.00000
      6       3.0217     -0.02395
      7       5.2429     -0.00000
      8       7.1947     -0.00000
      9       7.3852     -0.00000
     10       9.0378      0.00000
     11      10.0520      0.00000
     12      11.4660      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6124      1.00000
      2      -9.1945      1.00000
      3      -7.2041      1.00000
      4      -4.2625      1.00000
      5      -1.0365      1.00000
      6       3.0217     -0.02395
      7       5.2429     -0.00000
      8       7.1947     -0.00000
      9       7.3852     -0.00000
     10       9.0378      0.00000
     11      10.0520      0.00000
     12      11.4660      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.1490      1.00000
      3      -6.1534      1.00000
      4      -3.1990      1.00000
      5      -0.0077      1.00000
      6       3.8468     -0.00000
      7       5.3440     -0.00000
      8       6.2506     -0.00000
      9       6.7281     -0.00000
     10       8.1039     -0.00000
     11       8.2437      0.00000
     12       8.6319      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.1490      1.00000
      3      -6.1534      1.00000
      4      -3.1990      1.00000
      5      -0.0077      1.00000
      6       3.8468     -0.00000
      7       5.3440     -0.00000
      8       6.2506     -0.00000
      9       6.7281     -0.00000
     10       8.1039     -0.00000
     11       8.2437      0.00000
     12       8.6319      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.1490      1.00000
      3      -6.1534      1.00000
      4      -3.1990      1.00000
      5      -0.0077      1.00000
      6       3.8468     -0.00000
      7       5.3440     -0.00000
      8       6.2506     -0.00000
      9       6.7281     -0.00000
     10       8.1039     -0.00000
     11       8.2437      0.00000
     12       8.6319      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1135      1.00000
      2      -6.6822      1.00000
      3      -4.6823      1.00000
      4      -1.7365      1.00000
      5       1.2055      1.00000
      6       2.1244      1.00016
      7       3.4453     -0.00000
      8       5.2372     -0.00000
      9       5.4807     -0.00000
     10       7.4003     -0.00000
     11       7.9428     -0.00000
     12      10.1051      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1135      1.00000
      2      -6.6822      1.00000
      3      -4.6823      1.00000
      4      -1.7365      1.00000
      5       1.2055      1.00000
      6       2.1244      1.00016
      7       3.4453     -0.00000
      8       5.2372     -0.00000
      9       5.4807     -0.00000
     10       7.4003     -0.00000
     11       7.9428     -0.00000
     12      10.1348      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1135      1.00000
      2      -6.6822      1.00000
      3      -4.6823      1.00000
      4      -1.7365      1.00000
      5       1.2055      1.00000
      6       2.1244      1.00016
      7       3.4453     -0.00000
      8       5.2372     -0.00000
      9       5.4807     -0.00000
     10       7.4003     -0.00000
     11       7.9428     -0.00000
     12      10.2824      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2330      1.00000
      2      -4.7940      1.00000
      3      -2.8117      1.00000
      4      -1.2768      1.00000
      5      -0.1821      1.00000
      6       0.7530      1.00000
      7       2.3732      1.02025
      8       3.4087     -0.00000
      9       5.1576     -0.00000
     10       6.9962     -0.00000
     11       7.9141     -0.00000
     12       9.7644      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2330      1.00000
      2      -4.7940      1.00000
      3      -2.8117      1.00000
      4      -1.2768      1.00000
      5      -0.1821      1.00000
      6       0.7530      1.00000
      7       2.3732      1.02025
      8       3.4087     -0.00000
      9       5.1576     -0.00000
     10       6.9962     -0.00000
     11       7.9141     -0.00000
     12       9.6833      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2330      1.00000
      2      -4.7940      1.00000
      3      -2.8117      1.00000
      4      -1.2768      1.00000
      5      -0.1821      1.00000
      6       0.7530      1.00000
      7       2.3732      1.02025
      8       3.4087     -0.00000
      9       5.1576     -0.00000
     10       6.9962     -0.00000
     11       7.9141     -0.00000
     12       9.5909      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9491      1.00000
      2      -3.9146      1.00000
      3      -2.5496      1.00000
      4      -2.4900      1.00000
      5      -0.8378      1.00000
      6       0.0289      1.00000
      7       2.4521      1.03518
      8       2.8425      0.04303
      9       5.2833     -0.00000
     10       5.7500     -0.00000
     11       8.5995      0.00000
     12       9.1098      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9491      1.00000
      2      -3.9146      1.00000
      3      -2.5496      1.00000
      4      -2.4900      1.00000
      5      -0.8378      1.00000
      6       0.0289      1.00000
      7       2.4521      1.03518
      8       2.8425      0.04301
      9       5.2833     -0.00000
     10       5.7500     -0.00000
     11       8.5995      0.00000
     12       9.1460      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9491      1.00000
      2      -3.9146      1.00000
      3      -2.5496      1.00000
      4      -2.4900      1.00000
      5      -0.8378      1.00000
      6       0.0289      1.00000
      7       2.4521      1.03518
      8       2.8425      0.04303
      9       5.2833     -0.00000
     10       5.7500     -0.00000
     11       8.5995      0.00000
     12       9.0935      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8204      1.00000
      2      -9.4035      1.00000
      3      -7.4141      1.00000
      4      -4.4760      1.00000
      5      -1.2444      1.00000
      6       2.8316      0.06663
      7       5.0730     -0.00000
      8       7.0489     -0.00000
      9       7.2433     -0.00000
     10      10.6761      0.00000
     11      10.7385      0.00000
     12      11.4217      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8204      1.00000
      2      -9.4035      1.00000
      3      -7.4141      1.00000
      4      -4.4760      1.00000
      5      -1.2444      1.00000
      6       2.8316      0.06663
      7       5.0730     -0.00000
      8       7.0489     -0.00000
      9       7.2433     -0.00000
     10      10.6761      0.00000
     11      10.7385      0.00000
     12      11.4224      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8204      1.00000
      2      -9.4035      1.00000
      3      -7.4141      1.00000
      4      -4.4760      1.00000
      5      -1.2444      1.00000
      6       2.8316      0.06663
      7       5.0730     -0.00000
      8       7.0489     -0.00000
      9       7.2433     -0.00000
     10      10.6761      0.00000
     11      10.7385      0.00000
     12      11.4202      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5674      1.00000
      3      -6.5738      1.00000
      4      -3.6235      1.00000
      5      -0.4159      1.00000
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      8       7.1024     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5203      0.00000
     12       9.5004      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5674      1.00000
      3      -6.5738      1.00000
      4      -3.6235      1.00000
      5      -0.4159      1.00000
      6       3.5673     -0.00000
      7       5.7236     -0.00000
      8       7.1024     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5203      0.00000
     12       9.5005      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5674      1.00000
      3      -6.5738      1.00000
      4      -3.6235      1.00000
      5      -0.4159      1.00000
      6       3.5673     -0.00000
      7       5.7236     -0.00000
      8       7.1024     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5203      0.00000
     12       9.5004      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5674      1.00000
      3      -6.5738      1.00000
      4      -3.6235      1.00000
      5      -0.4159      1.00000
      6       3.5673     -0.00000
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      8       7.1024     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5203      0.00000
     12       9.5005      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5674      1.00000
      3      -6.5738      1.00000
      4      -3.6235      1.00000
      5      -0.4159      1.00000
      6       3.5673     -0.00000
      7       5.7236     -0.00000
      8       7.1024     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5203      0.00000
     12       9.5004      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5674      1.00000
      3      -6.5738      1.00000
      4      -3.6235      1.00000
      5      -0.4159      1.00000
      6       3.5673     -0.00000
      7       5.7236     -0.00000
      8       7.1024     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5203      0.00000
     12       9.5009      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7390      1.00000
      2      -7.3112      1.00000
      3      -5.3124      1.00000
      4      -2.3553      1.00000
      5       0.7885      1.00000
      6       3.5839     -0.00000
      7       4.7713     -0.00000
      8       5.3643     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1525     -0.00000
     12       8.9498      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7390      1.00000
      2      -7.3112      1.00000
      3      -5.3124      1.00000
      4      -2.3553      1.00000
      5       0.7885      1.00000
      6       3.5839     -0.00000
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      8       5.3643     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1525     -0.00000
     12       8.9498      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7390      1.00000
      2      -7.3112      1.00000
      3      -5.3124      1.00000
      4      -2.3553      1.00000
      5       0.7885      1.00000
      6       3.5839     -0.00000
      7       4.7713     -0.00000
      8       5.3643     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1525     -0.00000
     12       8.9498      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7390      1.00000
      2      -7.3112      1.00000
      3      -5.3124      1.00000
      4      -2.3553      1.00000
      5       0.7885      1.00000
      6       3.5839     -0.00000
      7       4.7713     -0.00000
      8       5.3643     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1525     -0.00000
     12       8.9498      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7390      1.00000
      2      -7.3112      1.00000
      3      -5.3124      1.00000
      4      -2.3553      1.00000
      5       0.7885      1.00000
      6       3.5839     -0.00000
      7       4.7713     -0.00000
      8       5.3643     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1525     -0.00000
     12       8.9498      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7390      1.00000
      2      -7.3112      1.00000
      3      -5.3124      1.00000
      4      -2.3553      1.00000
      5       0.7885      1.00000
      6       3.5839     -0.00000
      7       4.7713     -0.00000
      8       5.3643     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1525     -0.00000
     12       8.9498      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0695      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7715      1.00000
      5       0.4533      1.00000
      6       1.9137      1.00000
      7       2.7207      0.43456
      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6898     -0.00000
     11       7.5851     -0.00000
     12       8.3823      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0695      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7715      1.00000
      5       0.4533      1.00000
      6       1.9137      1.00000
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      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6898     -0.00000
     11       7.5851     -0.00000
     12       8.3855      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0695      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7715      1.00000
      5       0.4533      1.00000
      6       1.9137      1.00000
      7       2.7207      0.43456
      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6898     -0.00000
     11       7.5851     -0.00000
     12       8.3856      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0695      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7715      1.00000
      5       0.4533      1.00000
      6       1.9137      1.00000
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      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6898     -0.00000
     11       7.5851     -0.00000
     12       8.3857      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0695      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7715      1.00000
      5       0.4533      1.00000
      6       1.9137      1.00000
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      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6898     -0.00000
     11       7.5851     -0.00000
     12       8.3856      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0695      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7715      1.00000
      5       0.4533      1.00000
      6       1.9137      1.00000
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      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6898     -0.00000
     11       7.5851     -0.00000
     12       8.3857      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9772      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
      4      -1.6837      1.00000
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     10       6.7190     -0.00000
     11       7.1381     -0.00000
     12       8.0921     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9772      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
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     10       6.7190     -0.00000
     11       7.1381     -0.00000
     12       8.0921     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9772      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
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     10       6.7190     -0.00000
     11       7.1381     -0.00000
     12       8.0921     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9772      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
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      8       3.9837     -0.00000
      9       4.5353     -0.00000
     10       6.7190     -0.00000
     11       7.1381     -0.00000
     12       8.0921     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9772      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
      4      -1.6837      1.00000
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      8       3.9837     -0.00000
      9       4.5353     -0.00000
     10       6.7190     -0.00000
     11       7.1381     -0.00000
     12       8.0921     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9772      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
      4      -1.6837      1.00000
      5      -0.9354      1.00000
      6       0.9794      1.00000
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      8       3.9837     -0.00000
      9       4.5353     -0.00000
     10       6.7190     -0.00000
     11       7.1381     -0.00000
     12       8.0921     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9474      1.00000
      2      -7.5207      1.00000
      3      -5.5226      1.00000
      4      -2.5644      1.00000
      5       0.6014      1.00000
      6       4.3155     -0.00000
      7       5.6681     -0.00000
      8       6.1254     -0.00000
      9       6.8406     -0.00000
     10       7.1669     -0.00000
     11       7.3092     -0.00000
     12       8.7089      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9474      1.00000
      2      -7.5207      1.00000
      3      -5.5226      1.00000
      4      -2.5644      1.00000
      5       0.6014      1.00000
      6       4.3155     -0.00000
      7       5.6681     -0.00000
      8       6.1254     -0.00000
      9       6.8406     -0.00000
     10       7.1669     -0.00000
     11       7.3092     -0.00000
     12       8.7089      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9474      1.00000
      2      -7.5207      1.00000
      3      -5.5226      1.00000
      4      -2.5644      1.00000
      5       0.6014      1.00000
      6       4.3155     -0.00000
      7       5.6681     -0.00000
      8       6.1254     -0.00000
      9       6.8406     -0.00000
     10       7.1669     -0.00000
     11       7.3092     -0.00000
     12       8.7089      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0525      1.00000
      3      -4.0523      1.00000
      4      -1.1158      1.00000
      5       1.7876      1.00000
      6       2.7110      0.47429
      7       4.0152     -0.00000
      8       4.7464     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0525      1.00000
      3      -4.0523      1.00000
      4      -1.1158      1.00000
      5       1.7876      1.00000
      6       2.7110      0.47429
      7       4.0152     -0.00000
      8       4.7464     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0525      1.00000
      3      -4.0523      1.00000
      4      -1.1158      1.00000
      5       1.7876      1.00000
      6       2.7110      0.47429
      7       4.0152     -0.00000
      8       4.7464     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0525      1.00000
      3      -4.0523      1.00000
      4      -1.1158      1.00000
      5       1.7876      1.00000
      6       2.7110      0.47428
      7       4.0152     -0.00000
      8       4.7464     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0525      1.00000
      3      -4.0523      1.00000
      4      -1.1158      1.00000
      5       1.7876      1.00000
      6       2.7110      0.47429
      7       4.0152     -0.00000
      8       4.7464     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0525      1.00000
      3      -4.0523      1.00000
      4      -1.1158      1.00000
      5       1.7876      1.00000
      6       2.7110      0.47429
      7       4.0152     -0.00000
      8       4.7464     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03086
      8       3.7554     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6487     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03086
      8       3.7554     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6490     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03086
      8       3.7554     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6491     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03086
      8       3.7554     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6491     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03086
      8       3.7554     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6489     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03086
      8       3.7554     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6492     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3249      1.00000
      2      -3.2849      1.00000
      3      -1.9175      1.00000
      4      -1.8765      1.00000
      5      -0.2394      1.00000
      6       0.6500      1.00000
      7       2.9366     -0.03461
      8       3.1654     -0.00263
      9       4.2800     -0.00000
     10       5.6104     -0.00000
     11       6.0001     -0.00000
     12       6.4880     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3249      1.00000
      2      -3.2849      1.00000
      3      -1.9175      1.00000
      4      -1.8765      1.00000
      5      -0.2394      1.00000
      6       0.6500      1.00000
      7       2.9366     -0.03461
      8       3.1654     -0.00263
      9       4.2800     -0.00000
     10       5.6104     -0.00000
     11       6.0001     -0.00000
     12       6.4880     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3249      1.00000
      2      -3.2849      1.00000
      3      -1.9175      1.00000
      4      -1.8765      1.00000
      5      -0.2394      1.00000
      6       0.6500      1.00000
      7       2.9366     -0.03461
      8       3.1654     -0.00263
      9       4.2800     -0.00000
     10       5.6104     -0.00000
     11       6.0001     -0.00000
     12       6.4880     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8148      1.00000
      2      -4.3733      1.00000
      3      -2.3871      1.00000
      4       0.3734      1.00000
      5       1.5026      1.00000
      6       1.7947      1.00000
      7       2.9813     -0.03260
      8       3.2732     -0.00022
      9       4.0467     -0.00000
     10       4.7828     -0.00000
     11       5.6191     -0.00000
     12       7.3881     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8148      1.00000
      2      -4.3733      1.00000
      3      -2.3871      1.00000
      4       0.3734      1.00000
      5       1.5026      1.00000
      6       1.7947      1.00000
      7       2.9813     -0.03260
      8       3.2732     -0.00022
      9       4.0467     -0.00000
     10       4.7828     -0.00000
     11       5.6191     -0.00000
     12       7.3881     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8148      1.00000
      2      -4.3733      1.00000
      3      -2.3871      1.00000
      4       0.3734      1.00000
      5       1.5026      1.00000
      6       1.7947      1.00000
      7       2.9813     -0.03260
      8       3.2732     -0.00022
      9       4.0467     -0.00000
     10       4.7828     -0.00000
     11       5.6191     -0.00000
     12       7.3881     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2327      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00562
      9       3.5690     -0.00000
     10       4.8069     -0.00000
     11       5.5355     -0.00000
     12       5.7887     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2327      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00562
      9       3.5690     -0.00000
     10       4.8069     -0.00000
     11       5.5355     -0.00000
     12       5.7887     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2327      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00562
      9       3.5690     -0.00000
     10       4.8069     -0.00000
     11       5.5355     -0.00000
     12       5.7887     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2327      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00562
      9       3.5690     -0.00000
     10       4.8069     -0.00000
     11       5.5355     -0.00000
     12       5.7887     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2327      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00562
      9       3.5690     -0.00000
     10       4.8069     -0.00000
     11       5.5355     -0.00000
     12       5.7887     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2327      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00562
      9       3.5690     -0.00000
     10       4.8069     -0.00000
     11       5.5355     -0.00000
     12       5.7887     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4837      1.00000
      2      -1.4105      1.00000
      3      -1.4105      1.00000
      4      -0.0992      1.00000
      5      -0.0986      1.00000
      6      -0.0518      1.00000
      7       1.6476      1.00000
      8       1.6476      1.00000
      9       3.1356     -0.00475
     10       4.9568     -0.00000
     11       5.3637     -0.00000
     12       5.3640     -0.00000
 Fermi energy:         2.7072666192

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4441      1.00000
      2     -10.0300      1.00000
      3      -8.0439      1.00000
      4      -5.1177      1.00000
      5      -1.8707      1.00000
      6       2.2349      1.00219
      7       4.5474     -0.00000
      8       6.5403     -0.00000
      9       6.7516     -0.00000
     10      10.8391      0.00000
     11      10.9121      0.00000
     12      15.4440      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2362      1.00000
      2      -9.8212      1.00000
      3      -7.8340      1.00000
      4      -4.9035      1.00000
      5      -1.6616      1.00000
      6       2.4379      1.03380
      7       4.7242     -0.00000
      8       6.7125     -0.00000
      9       6.9198     -0.00000
     10      10.9787      0.00000
     11      11.0289      0.00000
     12      12.5504      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2362      1.00000
      2      -9.8212      1.00000
      3      -7.8340      1.00000
      4      -4.9035      1.00000
      5      -1.6616      1.00000
      6       2.4379      1.03380
      7       4.7242     -0.00000
      8       6.7125     -0.00000
      9       6.9198     -0.00000
     10      10.9787      0.00000
     11      11.0289      0.00000
     12      12.5504      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2362      1.00000
      2      -9.8212      1.00000
      3      -7.8340      1.00000
      4      -4.9035      1.00000
      5      -1.6616      1.00000
      6       2.4379      1.03380
      7       4.7242     -0.00000
      8       6.7125     -0.00000
      9       6.9198     -0.00000
     10      10.9787      0.00000
     11      11.0289      0.00000
     12      12.5504      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6125      1.00000
      2      -9.1946      1.00000
      3      -7.2041      1.00000
      4      -4.2626      1.00000
      5      -1.0367      1.00000
      6       3.0216     -0.02397
      7       5.2429     -0.00000
      8       7.1947     -0.00000
      9       7.3852     -0.00000
     10       9.0377      0.00000
     11      10.0520      0.00000
     12      11.4659      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6125      1.00000
      2      -9.1946      1.00000
      3      -7.2041      1.00000
      4      -4.2626      1.00000
      5      -1.0367      1.00000
      6       3.0216     -0.02397
      7       5.2429     -0.00000
      8       7.1947     -0.00000
      9       7.3852     -0.00000
     10       9.0377      0.00000
     11      10.0520      0.00000
     12      11.4659      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6125      1.00000
      2      -9.1946      1.00000
      3      -7.2041      1.00000
      4      -4.2626      1.00000
      5      -1.0367      1.00000
      6       3.0216     -0.02397
      7       5.2429     -0.00000
      8       7.1947     -0.00000
      9       7.3852     -0.00000
     10       9.0377      0.00000
     11      10.0520      0.00000
     12      11.4659      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.1490      1.00000
      3      -6.1535      1.00000
      4      -3.1990      1.00000
      5      -0.0078      1.00000
      6       3.8467     -0.00000
      7       5.3440     -0.00000
      8       6.2505     -0.00000
      9       6.7280     -0.00000
     10       8.1038     -0.00000
     11       8.2437      0.00000
     12       8.6319      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.1490      1.00000
      3      -6.1535      1.00000
      4      -3.1990      1.00000
      5      -0.0078      1.00000
      6       3.8467     -0.00000
      7       5.3440     -0.00000
      8       6.2505     -0.00000
      9       6.7280     -0.00000
     10       8.1038     -0.00000
     11       8.2437      0.00000
     12       8.6319      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.1490      1.00000
      3      -6.1535      1.00000
      4      -3.1990      1.00000
      5      -0.0078      1.00000
      6       3.8467     -0.00000
      7       5.3440     -0.00000
      8       6.2505     -0.00000
      9       6.7280     -0.00000
     10       8.1038     -0.00000
     11       8.2437      0.00000
     12       8.6319      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1135      1.00000
      2      -6.6823      1.00000
      3      -4.6823      1.00000
      4      -1.7366      1.00000
      5       1.2054      1.00000
      6       2.1243      1.00016
      7       3.4453     -0.00000
      8       5.2371     -0.00000
      9       5.4806     -0.00000
     10       7.4003     -0.00000
     11       7.9428     -0.00000
     12       9.8970      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1135      1.00000
      2      -6.6823      1.00000
      3      -4.6823      1.00000
      4      -1.7366      1.00000
      5       1.2054      1.00000
      6       2.1243      1.00016
      7       3.4453     -0.00000
      8       5.2371     -0.00000
      9       5.4806     -0.00000
     10       7.4003     -0.00000
     11       7.9428     -0.00000
     12      10.1184      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1135      1.00000
      2      -6.6823      1.00000
      3      -4.6823      1.00000
      4      -1.7366      1.00000
      5       1.2054      1.00000
      6       2.1243      1.00016
      7       3.4453     -0.00000
      8       5.2371     -0.00000
      9       5.4806     -0.00000
     10       7.4003     -0.00000
     11       7.9428     -0.00000
     12       9.6444      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2330      1.00000
      2      -4.7941      1.00000
      3      -2.8117      1.00000
      4      -1.2769      1.00000
      5      -0.1822      1.00000
      6       0.7530      1.00000
      7       2.3732      1.02023
      8       3.4086     -0.00000
      9       5.1576     -0.00000
     10       6.9962     -0.00000
     11       7.9140     -0.00000
     12       9.6734      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2330      1.00000
      2      -4.7941      1.00000
      3      -2.8117      1.00000
      4      -1.2769      1.00000
      5      -0.1822      1.00000
      6       0.7530      1.00000
      7       2.3732      1.02023
      8       3.4086     -0.00000
      9       5.1576     -0.00000
     10       6.9962     -0.00000
     11       7.9140     -0.00000
     12       9.3716      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2330      1.00000
      2      -4.7941      1.00000
      3      -2.8117      1.00000
      4      -1.2769      1.00000
      5      -0.1822      1.00000
      6       0.7530      1.00000
      7       2.3732      1.02023
      8       3.4086     -0.00000
      9       5.1576     -0.00000
     10       6.9962     -0.00000
     11       7.9140     -0.00000
     12       9.6349      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9492      1.00000
      2      -3.9147      1.00000
      3      -2.5496      1.00000
      4      -2.4900      1.00000
      5      -0.8379      1.00000
      6       0.0289      1.00000
      7       2.4520      1.03518
      8       2.8425      0.04312
      9       5.2832     -0.00000
     10       5.7499     -0.00000
     11       8.5995      0.00000
     12       9.0942      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9492      1.00000
      2      -3.9147      1.00000
      3      -2.5496      1.00000
      4      -2.4900      1.00000
      5      -0.8379      1.00000
      6       0.0289      1.00000
      7       2.4520      1.03518
      8       2.8425      0.04312
      9       5.2832     -0.00000
     10       5.7499     -0.00000
     11       8.5995      0.00000
     12       9.0944      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9492      1.00000
      2      -3.9147      1.00000
      3      -2.5496      1.00000
      4      -2.4900      1.00000
      5      -0.8379      1.00000
      6       0.0289      1.00000
      7       2.4520      1.03518
      8       2.8425      0.04312
      9       5.2832     -0.00000
     10       5.7499     -0.00000
     11       8.5995      0.00000
     12       9.0932      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8204      1.00000
      2      -9.4035      1.00000
      3      -7.4141      1.00000
      4      -4.4760      1.00000
      5      -1.2445      1.00000
      6       2.8315      0.06681
      7       5.0730     -0.00000
      8       7.0489     -0.00000
      9       7.2433     -0.00000
     10      10.6760      0.00000
     11      10.7385      0.00000
     12      11.4231      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8204      1.00000
      2      -9.4035      1.00000
      3      -7.4141      1.00000
      4      -4.4760      1.00000
      5      -1.2445      1.00000
      6       2.8315      0.06681
      7       5.0730     -0.00000
      8       7.0489     -0.00000
      9       7.2433     -0.00000
     10      10.6760      0.00000
     11      10.7385      0.00000
     12      11.4219      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8204      1.00000
      2      -9.4035      1.00000
      3      -7.4141      1.00000
      4      -4.4760      1.00000
      5      -1.2445      1.00000
      6       2.8315      0.06681
      7       5.0730     -0.00000
      8       7.0489     -0.00000
      9       7.2433     -0.00000
     10      10.6760      0.00000
     11      10.7385      0.00000
     12      11.4242      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5675      1.00000
      3      -6.5739      1.00000
      4      -3.6235      1.00000
      5      -0.4160      1.00000
      6       3.5672     -0.00000
      7       5.7236     -0.00000
      8       7.1023     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5202      0.00000
     12       9.5004      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5675      1.00000
      3      -6.5739      1.00000
      4      -3.6235      1.00000
      5      -0.4160      1.00000
      6       3.5672     -0.00000
      7       5.7236     -0.00000
      8       7.1023     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5202      0.00000
     12       9.5004      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5675      1.00000
      3      -6.5739      1.00000
      4      -3.6235      1.00000
      5      -0.4160      1.00000
      6       3.5672     -0.00000
      7       5.7236     -0.00000
      8       7.1023     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5202      0.00000
     12       9.5004      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5675      1.00000
      3      -6.5739      1.00000
      4      -3.6235      1.00000
      5      -0.4160      1.00000
      6       3.5672     -0.00000
      7       5.7236     -0.00000
      8       7.1023     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5202      0.00000
     12       9.5004      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5675      1.00000
      3      -6.5739      1.00000
      4      -3.6235      1.00000
      5      -0.4160      1.00000
      6       3.5672     -0.00000
      7       5.7236     -0.00000
      8       7.1023     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5202      0.00000
     12       9.5004      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9884      1.00000
      2      -8.5675      1.00000
      3      -6.5739      1.00000
      4      -3.6235      1.00000
      5      -0.4160      1.00000
      6       3.5672     -0.00000
      7       5.7236     -0.00000
      8       7.1023     -0.00000
      9       7.7458     -0.00000
     10       8.1668     -0.00000
     11       8.5202      0.00000
     12       9.5004      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7391      1.00000
      2      -7.3113      1.00000
      3      -5.3124      1.00000
      4      -2.3554      1.00000
      5       0.7884      1.00000
      6       3.5838     -0.00000
      7       4.7713     -0.00000
      8       5.3642     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1524     -0.00000
     12       8.9492      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7391      1.00000
      2      -7.3113      1.00000
      3      -5.3124      1.00000
      4      -2.3554      1.00000
      5       0.7884      1.00000
      6       3.5838     -0.00000
      7       4.7713     -0.00000
      8       5.3642     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1524     -0.00000
     12       8.9493      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7391      1.00000
      2      -7.3113      1.00000
      3      -5.3124      1.00000
      4      -2.3554      1.00000
      5       0.7884      1.00000
      6       3.5838     -0.00000
      7       4.7713     -0.00000
      8       5.3642     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1524     -0.00000
     12       8.9493      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7391      1.00000
      2      -7.3113      1.00000
      3      -5.3124      1.00000
      4      -2.3554      1.00000
      5       0.7884      1.00000
      6       3.5838     -0.00000
      7       4.7713     -0.00000
      8       5.3642     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1524     -0.00000
     12       8.9492      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7391      1.00000
      2      -7.3113      1.00000
      3      -5.3124      1.00000
      4      -2.3554      1.00000
      5       0.7884      1.00000
      6       3.5838     -0.00000
      7       4.7713     -0.00000
      8       5.3642     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1524     -0.00000
     12       8.9492      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7391      1.00000
      2      -7.3113      1.00000
      3      -5.3124      1.00000
      4      -2.3554      1.00000
      5       0.7884      1.00000
      6       3.5838     -0.00000
      7       4.7713     -0.00000
      8       5.3642     -0.00000
      9       6.7259     -0.00000
     10       7.0821     -0.00000
     11       8.1524     -0.00000
     12       8.9493      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0696      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7716      1.00000
      5       0.4533      1.00000
      6       1.9136      1.00000
      7       2.7205      0.43517
      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6897     -0.00000
     11       7.5851     -0.00000
     12       8.3301      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0696      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7716      1.00000
      5       0.4533      1.00000
      6       1.9136      1.00000
      7       2.7206      0.43517
      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6897     -0.00000
     11       7.5851     -0.00000
     12       8.3301      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0696      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7716      1.00000
      5       0.4533      1.00000
      6       1.9136      1.00000
      7       2.7205      0.43517
      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6897     -0.00000
     11       7.5851     -0.00000
     12       8.3301      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0696      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7716      1.00000
      5       0.4533      1.00000
      6       1.9136      1.00000
      7       2.7205      0.43517
      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6897     -0.00000
     11       7.5851     -0.00000
     12       8.3302      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0696      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7716      1.00000
      5       0.4533      1.00000
      6       1.9136      1.00000
      7       2.7205      0.43517
      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6897     -0.00000
     11       7.5851     -0.00000
     12       8.3302      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0696      1.00000
      2      -5.6329      1.00000
      3      -3.6354      1.00000
      4      -0.7716      1.00000
      5       0.4533      1.00000
      6       1.9136      1.00000
      7       2.7206      0.43517
      8       3.9412     -0.00000
      9       6.0995     -0.00000
     10       6.6897     -0.00000
     11       7.5851     -0.00000
     12       8.3301      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9773      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
      4      -1.6838      1.00000
      5      -0.9354      1.00000
      6       0.9794      1.00000
      7       1.7742      1.00000
      8       3.9837     -0.00000
      9       4.5352     -0.00000
     10       6.7190     -0.00000
     11       7.1380     -0.00000
     12       8.0921     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9773      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
      4      -1.6838      1.00000
      5      -0.9354      1.00000
      6       0.9794      1.00000
      7       1.7742      1.00000
      8       3.9837     -0.00000
      9       4.5352     -0.00000
     10       6.7190     -0.00000
     11       7.1380     -0.00000
     12       8.0921     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9773      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
      4      -1.6838      1.00000
      5      -0.9354      1.00000
      6       0.9794      1.00000
      7       1.7742      1.00000
      8       3.9837     -0.00000
      9       4.5352     -0.00000
     10       6.7190     -0.00000
     11       7.1380     -0.00000
     12       8.0921     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9773      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
      4      -1.6838      1.00000
      5      -0.9354      1.00000
      6       0.9794      1.00000
      7       1.7742      1.00000
      8       3.9837     -0.00000
      9       4.5352     -0.00000
     10       6.7190     -0.00000
     11       7.1380     -0.00000
     12       8.0921     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9773      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
      4      -1.6838      1.00000
      5      -0.9354      1.00000
      6       0.9794      1.00000
      7       1.7742      1.00000
      8       3.9837     -0.00000
      9       4.5352     -0.00000
     10       6.7190     -0.00000
     11       7.1380     -0.00000
     12       8.0921     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9773      1.00000
      2      -3.5403      1.00000
      3      -2.4775      1.00000
      4      -1.6838      1.00000
      5      -0.9354      1.00000
      6       0.9794      1.00000
      7       1.7742      1.00000
      8       3.9837     -0.00000
      9       4.5352     -0.00000
     10       6.7190     -0.00000
     11       7.1380     -0.00000
     12       8.0921     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9475      1.00000
      2      -7.5208      1.00000
      3      -5.5226      1.00000
      4      -2.5644      1.00000
      5       0.6013      1.00000
      6       4.3154     -0.00000
      7       5.6681     -0.00000
      8       6.1254     -0.00000
      9       6.8406     -0.00000
     10       7.1668     -0.00000
     11       7.3092     -0.00000
     12       8.7089      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9475      1.00000
      2      -7.5208      1.00000
      3      -5.5226      1.00000
      4      -2.5644      1.00000
      5       0.6013      1.00000
      6       4.3154     -0.00000
      7       5.6681     -0.00000
      8       6.1254     -0.00000
      9       6.8406     -0.00000
     10       7.1668     -0.00000
     11       7.3092     -0.00000
     12       8.7089      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9475      1.00000
      2      -7.5208      1.00000
      3      -5.5226      1.00000
      4      -2.5644      1.00000
      5       0.6013      1.00000
      6       4.3154     -0.00000
      7       5.6681     -0.00000
      8       6.1254     -0.00000
      9       6.8406     -0.00000
     10       7.1668     -0.00000
     11       7.3092     -0.00000
     12       8.7089      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0526      1.00000
      3      -4.0523      1.00000
      4      -1.1159      1.00000
      5       1.7875      1.00000
      6       2.7109      0.47473
      7       4.0152     -0.00000
      8       4.7463     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0526      1.00000
      3      -4.0523      1.00000
      4      -1.1159      1.00000
      5       1.7875      1.00000
      6       2.7109      0.47473
      7       4.0152     -0.00000
      8       4.7463     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0526      1.00000
      3      -4.0523      1.00000
      4      -1.1159      1.00000
      5       1.7875      1.00000
      6       2.7109      0.47473
      7       4.0152     -0.00000
      8       4.7463     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0526      1.00000
      3      -4.0523      1.00000
      4      -1.1159      1.00000
      5       1.7875      1.00000
      6       2.7109      0.47473
      7       4.0152     -0.00000
      8       4.7463     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0526      1.00000
      3      -4.0523      1.00000
      4      -1.1159      1.00000
      5       1.7875      1.00000
      6       2.7109      0.47473
      7       4.0152     -0.00000
      8       4.7463     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4875      1.00000
      2      -6.0526      1.00000
      3      -4.0523      1.00000
      4      -1.1159      1.00000
      5       1.7875      1.00000
      6       2.7109      0.47473
      7       4.0152     -0.00000
      8       4.7463     -0.00000
      9       5.6677     -0.00000
     10       5.9926     -0.00000
     11       6.6703     -0.00000
     12       7.7929     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6054      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03085
      8       3.7553     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6485     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6054      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03085
      8       3.7553     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6485     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6054      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03085
      8       3.7553     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6482     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6054      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03085
      8       3.7553     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6483     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6054      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03085
      8       3.7553     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6482     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6054      1.00000
      2      -4.1642      1.00000
      3      -2.1892      1.00000
      4      -0.6613      1.00000
      5       0.4172      1.00000
      6       1.3474      1.00000
      7       2.9193     -0.03085
      8       3.7553     -0.00000
      9       4.4340     -0.00000
     10       5.4396     -0.00000
     11       6.2261     -0.00000
     12       7.6484     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3250      1.00000
      2      -3.2850      1.00000
      3      -1.9175      1.00000
      4      -1.8766      1.00000
      5      -0.2394      1.00000
      6       0.6499      1.00000
      7       2.9365     -0.03460
      8       3.1653     -0.00263
      9       4.2799     -0.00000
     10       5.6104     -0.00000
     11       6.0000     -0.00000
     12       6.4879     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3250      1.00000
      2      -3.2850      1.00000
      3      -1.9175      1.00000
      4      -1.8766      1.00000
      5      -0.2394      1.00000
      6       0.6499      1.00000
      7       2.9365     -0.03460
      8       3.1653     -0.00263
      9       4.2799     -0.00000
     10       5.6104     -0.00000
     11       6.0000     -0.00000
     12       6.4879     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3250      1.00000
      2      -3.2850      1.00000
      3      -1.9175      1.00000
      4      -1.8766      1.00000
      5      -0.2394      1.00000
      6       0.6499      1.00000
      7       2.9365     -0.03460
      8       3.1653     -0.00263
      9       4.2799     -0.00000
     10       5.6104     -0.00000
     11       6.0000     -0.00000
     12       6.4879     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8148      1.00000
      2      -4.3733      1.00000
      3      -2.3871      1.00000
      4       0.3734      1.00000
      5       1.5026      1.00000
      6       1.7947      1.00000
      7       2.9813     -0.03261
      8       3.2731     -0.00022
      9       4.0466     -0.00000
     10       4.7828     -0.00000
     11       5.6190     -0.00000
     12       7.3880     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8148      1.00000
      2      -4.3733      1.00000
      3      -2.3871      1.00000
      4       0.3734      1.00000
      5       1.5026      1.00000
      6       1.7947      1.00000
      7       2.9813     -0.03261
      8       3.2731     -0.00022
      9       4.0466     -0.00000
     10       4.7828     -0.00000
     11       5.6190     -0.00000
     12       7.3880     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8148      1.00000
      2      -4.3733      1.00000
      3      -2.3871      1.00000
      4       0.3734      1.00000
      5       1.5026      1.00000
      6       1.7947      1.00000
      7       2.9813     -0.03261
      8       3.2731     -0.00022
      9       4.0466     -0.00000
     10       4.7828     -0.00000
     11       5.6190     -0.00000
     12       7.3880     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2328      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1169      1.00013
      8       2.2845      1.00561
      9       3.5689     -0.00000
     10       4.8069     -0.00000
     11       5.5354     -0.00000
     12       5.7887     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2328      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1169      1.00013
      8       2.2845      1.00561
      9       3.5689     -0.00000
     10       4.8069     -0.00000
     11       5.5354     -0.00000
     12       5.7887     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2328      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1169      1.00013
      8       2.2845      1.00561
      9       3.5689     -0.00000
     10       4.8069     -0.00000
     11       5.5354     -0.00000
     12       5.7887     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2328      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1169      1.00013
      8       2.2845      1.00561
      9       3.5689     -0.00000
     10       4.8069     -0.00000
     11       5.5354     -0.00000
     12       5.7887     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2328      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1169      1.00013
      8       2.2845      1.00561
      9       3.5689     -0.00000
     10       4.8069     -0.00000
     11       5.5354     -0.00000
     12       5.7887     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7218      1.00000
      2      -2.2898      1.00000
      3      -1.2328      1.00000
      4      -0.4795      1.00000
      5       0.2836      1.00000
      6       1.1630      1.00000
      7       2.1169      1.00013
      8       2.2845      1.00561
      9       3.5689     -0.00000
     10       4.8069     -0.00000
     11       5.5354     -0.00000
     12       5.7887     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4837      1.00000
      2      -1.4106      1.00000
      3      -1.4106      1.00000
      4      -0.0992      1.00000
      5      -0.0986      1.00000
      6      -0.0518      1.00000
      7       1.6476      1.00000
      8       1.6476      1.00000
      9       3.1356     -0.00476
     10       4.9567     -0.00000
     11       5.3636     -0.00000
     12       5.3640     -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  15.782  -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  13.803  -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  15.782  -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
116.080 -62.000   0.000  -0.191   0.000  -0.000  -0.007  -0.000
-62.000  33.115  -0.000   0.093  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.112   0.000  -0.000  -0.327  -0.000   0.000
 -0.191   0.093   0.000   1.677  -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
 -0.007   0.005  -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      0.0014
    FORHF :  cpu time    266.5230: real time    268.5393
    FORNL :  cpu time      0.3682: real time      0.3732
    FORCOR:  cpu time      1.8621: real time      1.8732
    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
 -----------------------------------------------------------------------------------------------
   0.977E-06 0.187E-05 0.158E+03   0.411E-13 0.247E-13 -.157E+03   -.114E-05 -.183E-05 -.114E+01
   -.255E-06 0.360E-05 0.540E+02   -.155E-12 -.903E-13 -.538E+02   -.130E-06 -.386E-05 -.229E+00
   0.141E-06 -.203E-05 -.540E+02   0.156E-12 0.934E-13 0.538E+02   0.260E-06 0.150E-05 0.224E+00
   0.186E-05 0.138E-07 -.158E+03   -.413E-13 -.230E-13 0.157E+03   -.236E-05 0.372E-06 0.112E+01
 -----------------------------------------------------------------------------------------------
   0.192E-05 0.309E-05 0.120E-01   0.721E-15 0.484E-14 0.000E+00   -.337E-05 -.382E-05 -.198E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.010575
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.000979
      2.85746      1.64976      4.58920         0.000002      0.000000      0.004633
      0.00000      0.00000      6.92277        -0.000001      0.000000     -0.016187
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.008954


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94607943 eV

  energy  without entropy=      -10.94400476  energy(sigma->0) =      -10.94538788
 
 d Force = 0.2979737E-03[-0.406E-03, 0.100E-02]  d Energy = 0.2653773E-03 0.326E-04
 d Force = 0.5753879E+01[ 0.574E+01, 0.577E+01]  d Ewald  = 0.5753884E+01-0.432E-05


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


    POTLOK:  cpu time      1.8611: real time      1.8725


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.137E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  18.3801
 eigenvalue spectrum of G is 18.3801


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


    WAVPRE:  cpu time      1.0757: real time      1.2461
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0545: real time      0.0548
    POTLOK:  cpu time      1.8679: real time      1.8798
    EDDIAG:  cpu time    322.3812: real time    325.0986
    CHARGE:  cpu time      0.2010: real time      0.2026
 writing wavefunctions
     LOOP+:  cpu time   5471.3385: real time   5517.8266


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


    POTLOK:  cpu time      0.6448: real time      0.6506
    SETDIJ:  cpu time      1.2225: real time      1.2285
    TRIAL :  cpu time    323.0697: real time    325.7488
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    325.1492: real time    327.8425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1572816E-02  (-0.7230366E-03)
 number of electron      12.0000000 magnetization      -0.0000815
 augmentation part       -0.0006431 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.30872084
  -exchange      EXHF   =        26.62590008
  -V(xc)+E(xc)   XCENC  =       -66.84854535
  PAW double counting   =     81075.40700205   -80994.64873077
  entropy T*S    EENTRO =        -0.00169094
  eigenvalues    EBANDS =       -35.36630536
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94450033 eV

  energy without entropy =      -10.94280940  energy(sigma->0) =      -10.94393669
  exchange ACFDT corr.  =        -0.00349875  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6478
    SETDIJ:  cpu time      1.2238: real time      1.2295
    TRIAL :  cpu time    322.4831: real time    325.1695
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    324.5538: real time    327.2534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5970220E-03  (-0.5649716E-03)
 number of electron      12.0000000 magnetization      -0.0000804
 augmentation part       -0.0006301 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.54206732
  -exchange      EXHF   =        26.62789686
  -V(xc)+E(xc)   XCENC  =       -66.84790501
  PAW double counting   =     81089.18019725   -81008.42197455
  entropy T*S    EENTRO =        -0.00167617
  eigenvalues    EBANDS =       -35.13617151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94509736 eV

  energy without entropy =      -10.94342119  energy(sigma->0) =      -10.94453863
  exchange ACFDT corr.  =        -0.00347545  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2224: real time      1.2283
    TRIAL :  cpu time    322.8334: real time    325.5267
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    324.9036: real time    327.6104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4388636E-03  (-0.3114520E-03)
 number of electron      12.0000000 magnetization      -0.0000790
 augmentation part       -0.0006143 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.71109835
  -exchange      EXHF   =        26.62966144
  -V(xc)+E(xc)   XCENC  =       -66.84734392
  PAW double counting   =     81107.47697933   -81026.71878196
  entropy T*S    EENTRO =        -0.00168409
  eigenvalues    EBANDS =       -34.96989444
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94553622 eV

  energy without entropy =      -10.94385214  energy(sigma->0) =      -10.94497486
  exchange ACFDT corr.  =        -0.00345327  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2202: real time      1.2258
    TRIAL :  cpu time    322.2051: real time    324.9004
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    324.2730: real time    326.9816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2466631E-03  (-0.1773509E-03)
 number of electron      12.0000000 magnetization      -0.0000775
 augmentation part       -0.0005984 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.72567655
  -exchange      EXHF   =        26.63036934
  -V(xc)+E(xc)   XCENC  =       -66.84713204
  PAW double counting   =     81124.82901546   -81044.07078269
  entropy T*S    EENTRO =        -0.00170024
  eigenvalues    EBANDS =       -34.95651017
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94578288 eV

  energy without entropy =      -10.94408264  energy(sigma->0) =      -10.94521614
  exchange ACFDT corr.  =        -0.00345762  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2187: real time      1.2242
    TRIAL :  cpu time    322.6897: real time    325.3989
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    324.7566: real time    327.4787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413768E-03  (-0.1019793E-03)
 number of electron      12.0000000 magnetization      -0.0000760
 augmentation part       -0.0005843 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.66170244
  -exchange      EXHF   =        26.63033592
  -V(xc)+E(xc)   XCENC  =       -66.84716541
  PAW double counting   =     81140.16858303   -81059.41030920
  entropy T*S    EENTRO =        -0.00170906
  eigenvalues    EBANDS =       -35.02058376
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94592426 eV

  energy without entropy =      -10.94421520  energy(sigma->0) =      -10.94535457
  exchange ACFDT corr.  =        -0.00347065  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2212: real time      1.2267
    TRIAL :  cpu time    322.2294: real time    324.9093
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.2986: real time    326.9918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8281994E-04  (-0.6280078E-04)
 number of electron      12.0000000 magnetization      -0.0000744
 augmentation part       -0.0005725 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.61492522
  -exchange      EXHF   =        26.63013406
  -V(xc)+E(xc)   XCENC  =       -66.84724851
  PAW double counting   =     81154.27125054   -81073.51294298
  entropy T*S    EENTRO =        -0.00170751
  eigenvalues    EBANDS =       -35.06718374
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94600708 eV

  energy without entropy =      -10.94429957  energy(sigma->0) =      -10.94543791
  exchange ACFDT corr.  =        -0.00347782  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2190: real time      1.2245
    TRIAL :  cpu time    322.7383: real time    325.4406
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    324.8062: real time    327.5218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5134432E-04  (-0.3732102E-04)
 number of electron      12.0000000 magnetization      -0.0000727
 augmentation part       -0.0005626 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.61340167
  -exchange      EXHF   =        26.63003782
  -V(xc)+E(xc)   XCENC  =       -66.84728962
  PAW double counting   =     81167.51480743   -81086.75645781
  entropy T*S    EENTRO =        -0.00170179
  eigenvalues    EBANDS =       -35.06866491
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94605842 eV

  energy without entropy =      -10.94435664  energy(sigma->0) =      -10.94549116
  exchange ACFDT corr.  =        -0.00347595  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2204: real time      1.2261
    TRIAL :  cpu time    322.7874: real time    325.4993
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    324.8566: real time    327.5815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3019904E-04  (-0.2171425E-04)
 number of electron      12.0000000 magnetization      -0.0000711
 augmentation part       -0.0005542 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.63020622
  -exchange      EXHF   =        26.63002611
  -V(xc)+E(xc)   XCENC  =       -66.84729822
  PAW double counting   =     81180.16602188   -81099.40764074
  entropy T*S    EENTRO =        -0.00169785
  eigenvalues    EBANDS =       -35.05190749
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94608862 eV

  energy without entropy =      -10.94439077  energy(sigma->0) =      -10.94552267
  exchange ACFDT corr.  =        -0.00347056  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2248: real time      1.2303
    TRIAL :  cpu time    322.4644: real time    325.1484
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.5379: real time    327.2350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844272E-04  (-0.1486009E-04)
 number of electron      12.0000000 magnetization      -0.0000694
 augmentation part       -0.0005469 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.63713071
  -exchange      EXHF   =        26.63001829
  -V(xc)+E(xc)   XCENC  =       -66.84730429
  PAW double counting   =     81191.50542768   -81110.74705393
  entropy T*S    EENTRO =        -0.00169672
  eigenvalues    EBANDS =       -35.04498411
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94610707 eV

  energy without entropy =      -10.94441034  energy(sigma->0) =      -10.94554149
  exchange ACFDT corr.  =        -0.00346695  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2189: real time      1.2246
    TRIAL :  cpu time    322.7691: real time    325.4533
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.8357: real time    327.5333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297097E-04  (-0.1001963E-04)
 number of electron      12.0000000 magnetization      -0.0000678
 augmentation part       -0.0005402 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.63061978
  -exchange      EXHF   =        26.62999152
  -V(xc)+E(xc)   XCENC  =       -66.84731681
  PAW double counting   =     81201.57789517   -81120.81953478
  entropy T*S    EENTRO =        -0.00169635
  eigenvalues    EBANDS =       -35.05145648
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612004 eV

  energy without entropy =      -10.94442369  energy(sigma->0) =      -10.94555459
  exchange ACFDT corr.  =        -0.00346596  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2179: real time      1.2234
    TRIAL :  cpu time    322.9024: real time    325.6106
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.5322: real time    325.2338
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    647.5012: real time    652.9241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8671399E-05  (-0.6369302E-05)
 number of electron      12.0000000 magnetization      -0.0000662
 augmentation part       -0.0005338 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.28718469
  -Hartree energ DENC   =      -526.62216392
  -exchange      EXHF   =        26.62999984
  -V(xc)+E(xc)   XCENC  =       -66.84732476
  PAW double counting   =     81211.00497490   -81130.24661979
  entropy T*S    EENTRO =        -0.00169503
  eigenvalues    EBANDS =       -35.05989439
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612871 eV

  energy without entropy =      -10.94443368  energy(sigma->0) =      -10.94556370
  exchange ACFDT corr.  =        -0.00346565  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7791


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4470       2 -70.3278       3 -70.3276       4 -70.4460
 
 
 
 E-fermi :   2.7038     XC(G=0):  -4.7619     alpha+bet : -8.1680

 Fermi energy:         2.7037717241

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4540      1.00000
      2     -10.0340      1.00000
      3      -8.0465      1.00000
      4      -5.1093      1.00000
      5      -1.8671      1.00000
      6       2.2490      1.00295
      7       4.5514     -0.00000
      8       6.5421     -0.00000
      9       6.7568     -0.00000
     10      10.8392      0.00000
     11      10.9179      0.00000
     12      15.4356      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2462      1.00000
      2      -9.8252      1.00000
      3      -7.8366      1.00000
      4      -4.8952      1.00000
      5      -1.6580      1.00000
      6       2.4517      1.03524
      7       4.7281     -0.00000
      8       6.7143     -0.00000
      9       6.9250     -0.00000
     10      10.9788      0.00000
     11      11.0335      0.00000
     12      12.5421      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2462      1.00000
      2      -9.8252      1.00000
      3      -7.8366      1.00000
      4      -4.8952      1.00000
      5      -1.6580      1.00000
      6       2.4517      1.03524
      7       4.7281     -0.00000
      8       6.7143     -0.00000
      9       6.9250     -0.00000
     10      10.9788      0.00000
     11      11.0335      0.00000
     12      12.5421      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2462      1.00000
      2      -9.8252      1.00000
      3      -7.8366      1.00000
      4      -4.8952      1.00000
      5      -1.6580      1.00000
      6       2.4517      1.03524
      7       4.7281     -0.00000
      8       6.7143     -0.00000
      9       6.9250     -0.00000
     10      10.9788      0.00000
     11      11.0335      0.00000
     12      12.5421      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6225      1.00000
      2      -9.1986      1.00000
      3      -7.2068      1.00000
      4      -4.2543      1.00000
      5      -1.0332      1.00000
      6       3.0346     -0.02072
      7       5.2467     -0.00000
      8       7.1958     -0.00000
      9       7.3894     -0.00000
     10       9.0288      0.00000
     11      10.0485      0.00000
     12      11.4616      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6225      1.00000
      2      -9.1986      1.00000
      3      -7.2068      1.00000
      4      -4.2543      1.00000
      5      -1.0332      1.00000
      6       3.0346     -0.02072
      7       5.2467     -0.00000
      8       7.1958     -0.00000
      9       7.3894     -0.00000
     10       9.0288      0.00000
     11      10.0485      0.00000
     12      11.4614      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6225      1.00000
      2      -9.1986      1.00000
      3      -7.2068      1.00000
      4      -4.2543      1.00000
      5      -1.0332      1.00000
      6       3.0346     -0.02072
      7       5.2467     -0.00000
      8       7.1958     -0.00000
      9       7.3894     -0.00000
     10       9.0288      0.00000
     11      10.0485      0.00000
     12      11.4614      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5824      1.00000
      2      -8.1532      1.00000
      3      -6.1563      1.00000
      4      -3.1909      1.00000
      5      -0.0044      1.00000
      6       3.8556     -0.00000
      7       5.3376     -0.00000
      8       6.2516     -0.00000
      9       6.7251     -0.00000
     10       8.1048     -0.00000
     11       8.2443      0.00000
     12       8.6338      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5824      1.00000
      2      -8.1532      1.00000
      3      -6.1563      1.00000
      4      -3.1909      1.00000
      5      -0.0044      1.00000
      6       3.8556     -0.00000
      7       5.3376     -0.00000
      8       6.2516     -0.00000
      9       6.7251     -0.00000
     10       8.1048     -0.00000
     11       8.2443      0.00000
     12       8.6338      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5824      1.00000
      2      -8.1532      1.00000
      3      -6.1563      1.00000
      4      -3.1909      1.00000
      5      -0.0044      1.00000
      6       3.8556     -0.00000
      7       5.3376     -0.00000
      8       6.2516     -0.00000
      9       6.7251     -0.00000
     10       8.1048     -0.00000
     11       8.2443      0.00000
     12       8.6338      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1240      1.00000
      2      -6.6865      1.00000
      3      -4.6853      1.00000
      4      -1.7288      1.00000
      5       1.2048      1.00000
      6       2.1162      1.00013
      7       3.4415     -0.00000
      8       5.2357     -0.00000
      9       5.4906     -0.00000
     10       7.4036     -0.00000
     11       7.9500     -0.00000
     12       9.9760      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1240      1.00000
      2      -6.6865      1.00000
      3      -4.6853      1.00000
      4      -1.7288      1.00000
      5       1.2048      1.00000
      6       2.1162      1.00013
      7       3.4415     -0.00000
      8       5.2357     -0.00000
      9       5.4906     -0.00000
     10       7.4036     -0.00000
     11       7.9500     -0.00000
     12      10.0127      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1240      1.00000
      2      -6.6865      1.00000
      3      -4.6853      1.00000
      4      -1.7288      1.00000
      5       1.2048      1.00000
      6       2.1162      1.00013
      7       3.4415     -0.00000
      8       5.2357     -0.00000
      9       5.4906     -0.00000
     10       7.4036     -0.00000
     11       7.9500     -0.00000
     12      10.2448      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2438      1.00000
      2      -4.7985      1.00000
      3      -2.8151      1.00000
      4      -1.2878      1.00000
      5      -0.1812      1.00000
      6       0.7543      1.00000
      7       2.3706      1.02010
      8       3.4117     -0.00000
      9       5.1652     -0.00000
     10       7.0076     -0.00000
     11       7.9172     -0.00000
     12       9.7190      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2438      1.00000
      2      -4.7985      1.00000
      3      -2.8151      1.00000
      4      -1.2878      1.00000
      5      -0.1812      1.00000
      6       0.7543      1.00000
      7       2.3706      1.02010
      8       3.4117     -0.00000
      9       5.1652     -0.00000
     10       7.0076     -0.00000
     11       7.9172     -0.00000
     12       9.5990      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2438      1.00000
      2      -4.7985      1.00000
      3      -2.8151      1.00000
      4      -1.2878      1.00000
      5      -0.1812      1.00000
      6       0.7543      1.00000
      7       2.3706      1.02010
      8       3.4117     -0.00000
      9       5.1652     -0.00000
     10       7.0076     -0.00000
     11       7.9172     -0.00000
     12       9.4845      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -3.9263      1.00000
      3      -2.5539      1.00000
      4      -2.4950      1.00000
      5      -0.8414      1.00000
      6       0.0261      1.00000
      7       2.4587      1.03546
      8       2.8517      0.02786
      9       5.2850     -0.00000
     10       5.7547     -0.00000
     11       8.6111      0.00000
     12       9.1061      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -3.9263      1.00000
      3      -2.5539      1.00000
      4      -2.4950      1.00000
      5      -0.8414      1.00000
      6       0.0261      1.00000
      7       2.4587      1.03546
      8       2.8517      0.02786
      9       5.2850     -0.00000
     10       5.7547     -0.00000
     11       8.6111      0.00000
     12       9.1233      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -3.9263      1.00000
      3      -2.5539      1.00000
      4      -2.4950      1.00000
      5      -0.8414      1.00000
      6       0.0261      1.00000
      7       2.4587      1.03546
      8       2.8517      0.02785
      9       5.2850     -0.00000
     10       5.7547     -0.00000
     11       8.6111      0.00000
     12       9.0973      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8304      1.00000
      2      -9.4075      1.00000
      3      -7.4168      1.00000
      4      -4.4677      1.00000
      5      -1.2410      1.00000
      6       2.8448      0.03934
      7       5.0768     -0.00000
      8       7.0504     -0.00000
      9       7.2481     -0.00000
     10      10.6680      0.00000
     11      10.7288      0.00000
     12      11.4236      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8304      1.00000
      2      -9.4075      1.00000
      3      -7.4168      1.00000
      4      -4.4677      1.00000
      5      -1.2410      1.00000
      6       2.8448      0.03934
      7       5.0768     -0.00000
      8       7.0504     -0.00000
      9       7.2481     -0.00000
     10      10.6679      0.00000
     11      10.7288      0.00000
     12      11.4248      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8304      1.00000
      2      -9.4075      1.00000
      3      -7.4168      1.00000
      4      -4.4677      1.00000
      5      -1.2410      1.00000
      6       2.8448      0.03934
      7       5.0768     -0.00000
      8       7.0504     -0.00000
      9       7.2481     -0.00000
     10      10.6680      0.00000
     11      10.7288      0.00000
     12      11.4224      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9985      1.00000
      2      -8.5716      1.00000
      3      -6.5766      1.00000
      4      -3.6153      1.00000
      5      -0.4126      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1692      0.00000
     11       8.5158      0.00000
     12       9.4916      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9985      1.00000
      2      -8.5716      1.00000
      3      -6.5766      1.00000
      4      -3.6153      1.00000
      5      -0.4126      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1692      0.00000
     11       8.5158      0.00000
     12       9.4917      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9985      1.00000
      2      -8.5716      1.00000
      3      -6.5766      1.00000
      4      -3.6153      1.00000
      5      -0.4126      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1692      0.00000
     11       8.5158      0.00000
     12       9.4916      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9985      1.00000
      2      -8.5716      1.00000
      3      -6.5766      1.00000
      4      -3.6153      1.00000
      5      -0.4126      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1692      0.00000
     11       8.5158      0.00000
     12       9.4917      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9985      1.00000
      2      -8.5716      1.00000
      3      -6.5766      1.00000
      4      -3.6153      1.00000
      5      -0.4126      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1692      0.00000
     11       8.5158      0.00000
     12       9.4916      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9985      1.00000
      2      -8.5716      1.00000
      3      -6.5766      1.00000
      4      -3.6153      1.00000
      5      -0.4126      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1692      0.00000
     11       8.5158      0.00000
     12       9.4920      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3473      1.00000
      5       0.7914      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9478      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3473      1.00000
      5       0.7914      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9478      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3473      1.00000
      5       0.7914      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9478      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3473      1.00000
      5       0.7914      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9478      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3473      1.00000
      5       0.7914      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9478      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3473      1.00000
      5       0.7914      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9478      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9098      1.00000
      7       2.7229      0.41976
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3508      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9098      1.00000
      7       2.7229      0.41976
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3521      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9098      1.00000
      7       2.7229      0.41975
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3522      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9098      1.00000
      7       2.7229      0.41976
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3522      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9098      1.00000
      7       2.7229      0.41975
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3521      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9098      1.00000
      7       2.7229      0.41976
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3522      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9883      1.00000
      2      -3.5448      1.00000
      3      -2.4890      1.00000
      4      -1.6880      1.00000
      5      -0.9389      1.00000
      6       0.9776      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5386     -0.00000
     10       6.7192     -0.00000
     11       7.1336     -0.00000
     12       8.0969     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9883      1.00000
      2      -3.5448      1.00000
      3      -2.4890      1.00000
      4      -1.6880      1.00000
      5      -0.9389      1.00000
      6       0.9776      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5386     -0.00000
     10       6.7192     -0.00000
     11       7.1336     -0.00000
     12       8.0969     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9883      1.00000
      2      -3.5448      1.00000
      3      -2.4890      1.00000
      4      -1.6880      1.00000
      5      -0.9389      1.00000
      6       0.9776      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5386     -0.00000
     10       6.7192     -0.00000
     11       7.1336     -0.00000
     12       8.0969     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9883      1.00000
      2      -3.5448      1.00000
      3      -2.4890      1.00000
      4      -1.6880      1.00000
      5      -0.9389      1.00000
      6       0.9776      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5386     -0.00000
     10       6.7192     -0.00000
     11       7.1336     -0.00000
     12       8.0969     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9883      1.00000
      2      -3.5448      1.00000
      3      -2.4890      1.00000
      4      -1.6880      1.00000
      5      -0.9389      1.00000
      6       0.9776      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5386     -0.00000
     10       6.7192     -0.00000
     11       7.1336     -0.00000
     12       8.0969     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9883      1.00000
      2      -3.5448      1.00000
      3      -2.4890      1.00000
      4      -1.6880      1.00000
      5      -0.9389      1.00000
      6       0.9776      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5386     -0.00000
     10       6.7192     -0.00000
     11       7.1336     -0.00000
     12       8.0969     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9578      1.00000
      2      -7.5250      1.00000
      3      -5.5255      1.00000
      4      -2.5563      1.00000
      5       0.6045      1.00000
      6       4.3224     -0.00000
      7       5.6598     -0.00000
      8       6.1176     -0.00000
      9       6.8413     -0.00000
     10       7.1624     -0.00000
     11       7.3067     -0.00000
     12       8.7074      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9578      1.00000
      2      -7.5250      1.00000
      3      -5.5255      1.00000
      4      -2.5563      1.00000
      5       0.6045      1.00000
      6       4.3224     -0.00000
      7       5.6598     -0.00000
      8       6.1176     -0.00000
      9       6.8413     -0.00000
     10       7.1624     -0.00000
     11       7.3067     -0.00000
     12       8.7074      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9578      1.00000
      2      -7.5250      1.00000
      3      -5.5255      1.00000
      4      -2.5563      1.00000
      5       0.6045      1.00000
      6       4.3224     -0.00000
      7       5.6598     -0.00000
      8       6.1176     -0.00000
      9       6.8413     -0.00000
     10       7.1624     -0.00000
     11       7.3067     -0.00000
     12       8.7074      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4980      1.00000
      2      -6.0569      1.00000
      3      -4.0554      1.00000
      4      -1.1082      1.00000
      5       1.7868      1.00000
      6       2.7025      0.50446
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6636     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4980      1.00000
      2      -6.0569      1.00000
      3      -4.0554      1.00000
      4      -1.1082      1.00000
      5       1.7868      1.00000
      6       2.7025      0.50446
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6636     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4980      1.00000
      2      -6.0569      1.00000
      3      -4.0554      1.00000
      4      -1.1082      1.00000
      5       1.7868      1.00000
      6       2.7025      0.50446
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6636     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4980      1.00000
      2      -6.0569      1.00000
      3      -4.0554      1.00000
      4      -1.1082      1.00000
      5       1.7868      1.00000
      6       2.7025      0.50446
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6636     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4980      1.00000
      2      -6.0569      1.00000
      3      -4.0554      1.00000
      4      -1.1082      1.00000
      5       1.7868      1.00000
      6       2.7025      0.50446
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6636     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4980      1.00000
      2      -6.0569      1.00000
      3      -4.0554      1.00000
      4      -1.1082      1.00000
      5       1.7868      1.00000
      6       2.7025      0.50446
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6636     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1927      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03055
      8       3.7532     -0.00000
      9       4.4291     -0.00000
     10       5.4400     -0.00000
     11       6.2283     -0.00000
     12       7.6488     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1927      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03055
      8       3.7532     -0.00000
      9       4.4291     -0.00000
     10       5.4400     -0.00000
     11       6.2283     -0.00000
     12       7.6491     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1927      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03055
      8       3.7532     -0.00000
      9       4.4291     -0.00000
     10       5.4400     -0.00000
     11       6.2283     -0.00000
     12       7.6494     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1927      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03055
      8       3.7532     -0.00000
      9       4.4291     -0.00000
     10       5.4400     -0.00000
     11       6.2283     -0.00000
     12       7.6494     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1927      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03055
      8       3.7532     -0.00000
      9       4.4291     -0.00000
     10       5.4400     -0.00000
     11       6.2283     -0.00000
     12       7.6491     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1927      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03055
      8       3.7532     -0.00000
      9       4.4291     -0.00000
     10       5.4400     -0.00000
     11       6.2283     -0.00000
     12       7.6495     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3360      1.00000
      2      -3.2967      1.00000
      3      -1.9219      1.00000
      4      -1.8817      1.00000
      5      -0.2431      1.00000
      6       0.6471      1.00000
      7       2.9421     -0.03529
      8       3.1680     -0.00249
      9       4.2760     -0.00000
     10       5.6074     -0.00000
     11       6.0011     -0.00000
     12       6.4925     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3360      1.00000
      2      -3.2967      1.00000
      3      -1.9219      1.00000
      4      -1.8817      1.00000
      5      -0.2431      1.00000
      6       0.6471      1.00000
      7       2.9421     -0.03529
      8       3.1680     -0.00249
      9       4.2760     -0.00000
     10       5.6074     -0.00000
     11       6.0011     -0.00000
     12       6.4925     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3360      1.00000
      2      -3.2967      1.00000
      3      -1.9219      1.00000
      4      -1.8817      1.00000
      5      -0.2431      1.00000
      6       0.6471      1.00000
      7       2.9421     -0.03529
      8       3.1680     -0.00249
      9       4.2760     -0.00000
     10       5.6074     -0.00000
     11       6.0011     -0.00000
     12       6.4925     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8257      1.00000
      2      -4.3778      1.00000
      3      -2.3905      1.00000
      4       0.3783      1.00000
      5       1.4925      1.00000
      6       1.7842      1.00000
      7       2.9764     -0.03298
      8       3.2693     -0.00024
      9       4.0488     -0.00000
     10       4.7797     -0.00000
     11       5.6166     -0.00000
     12       7.3982     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8257      1.00000
      2      -4.3778      1.00000
      3      -2.3905      1.00000
      4       0.3783      1.00000
      5       1.4925      1.00000
      6       1.7842      1.00000
      7       2.9764     -0.03298
      8       3.2693     -0.00024
      9       4.0488     -0.00000
     10       4.7797     -0.00000
     11       5.6166     -0.00000
     12       7.3982     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8257      1.00000
      2      -4.3778      1.00000
      3      -2.3905      1.00000
      4       0.3783      1.00000
      5       1.4925      1.00000
      6       1.7842      1.00000
      7       2.9764     -0.03298
      8       3.2693     -0.00024
      9       4.0488     -0.00000
     10       4.7797     -0.00000
     11       5.6166     -0.00000
     12       7.3982     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7330      1.00000
      2      -2.2945      1.00000
      3      -1.2442      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7330      1.00000
      2      -2.2945      1.00000
      3      -1.2442      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7330      1.00000
      2      -2.2945      1.00000
      3      -1.2442      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7330      1.00000
      2      -2.2945      1.00000
      3      -1.2442      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7330      1.00000
      2      -2.2945      1.00000
      3      -1.2442      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7330      1.00000
      2      -2.2945      1.00000
      3      -1.2442      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4942      1.00000
      2      -1.4226      1.00000
      3      -1.4224      1.00000
      4      -0.1066      1.00000
      5      -0.1023      1.00000
      6      -0.0555      1.00000
      7       1.6438      1.00000
      8       1.6443      1.00000
      9       3.1335     -0.00479
     10       4.9618     -0.00000
     11       5.3718     -0.00000
     12       5.3748     -0.00000
 Fermi energy:         2.7037717241

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4541      1.00000
      2     -10.0340      1.00000
      3      -8.0465      1.00000
      4      -5.1094      1.00000
      5      -1.8671      1.00000
      6       2.2490      1.00295
      7       4.5514     -0.00000
      8       6.5421     -0.00000
      9       6.7568     -0.00000
     10      10.8392      0.00000
     11      10.9179      0.00000
     12      15.4336      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2462      1.00000
      2      -9.8252      1.00000
      3      -7.8366      1.00000
      4      -4.8953      1.00000
      5      -1.6581      1.00000
      6       2.4517      1.03524
      7       4.7281     -0.00000
      8       6.7143     -0.00000
      9       6.9250     -0.00000
     10      10.9787      0.00000
     11      11.0335      0.00000
     12      12.5421      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2462      1.00000
      2      -9.8252      1.00000
      3      -7.8366      1.00000
      4      -4.8953      1.00000
      5      -1.6581      1.00000
      6       2.4517      1.03524
      7       4.7281     -0.00000
      8       6.7143     -0.00000
      9       6.9250     -0.00000
     10      10.9787      0.00000
     11      11.0335      0.00000
     12      12.5421      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2462      1.00000
      2      -9.8252      1.00000
      3      -7.8366      1.00000
      4      -4.8953      1.00000
      5      -1.6581      1.00000
      6       2.4517      1.03524
      7       4.7281     -0.00000
      8       6.7143     -0.00000
      9       6.9250     -0.00000
     10      10.9787      0.00000
     11      11.0335      0.00000
     12      12.5421      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6225      1.00000
      2      -9.1987      1.00000
      3      -7.2069      1.00000
      4      -4.2544      1.00000
      5      -1.0332      1.00000
      6       3.0345     -0.02073
      7       5.2467     -0.00000
      8       7.1958     -0.00000
      9       7.3894     -0.00000
     10       9.0288      0.00000
     11      10.0485      0.00000
     12      11.4614      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6225      1.00000
      2      -9.1987      1.00000
      3      -7.2069      1.00000
      4      -4.2544      1.00000
      5      -1.0332      1.00000
      6       3.0345     -0.02073
      7       5.2467     -0.00000
      8       7.1958     -0.00000
      9       7.3894     -0.00000
     10       9.0288      0.00000
     11      10.0485      0.00000
     12      11.4614      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6225      1.00000
      2      -9.1987      1.00000
      3      -7.2069      1.00000
      4      -4.2544      1.00000
      5      -1.0332      1.00000
      6       3.0345     -0.02073
      7       5.2467     -0.00000
      8       7.1958     -0.00000
      9       7.3894     -0.00000
     10       9.0288      0.00000
     11      10.0485      0.00000
     12      11.4614      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5824      1.00000
      2      -8.1532      1.00000
      3      -6.1563      1.00000
      4      -3.1909      1.00000
      5      -0.0045      1.00000
      6       3.8556     -0.00000
      7       5.3376     -0.00000
      8       6.2516     -0.00000
      9       6.7250     -0.00000
     10       8.1048     -0.00000
     11       8.2442      0.00000
     12       8.6337      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5824      1.00000
      2      -8.1532      1.00000
      3      -6.1563      1.00000
      4      -3.1909      1.00000
      5      -0.0045      1.00000
      6       3.8556     -0.00000
      7       5.3376     -0.00000
      8       6.2516     -0.00000
      9       6.7250     -0.00000
     10       8.1048     -0.00000
     11       8.2442      0.00000
     12       8.6337      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5824      1.00000
      2      -8.1532      1.00000
      3      -6.1563      1.00000
      4      -3.1909      1.00000
      5      -0.0045      1.00000
      6       3.8556     -0.00000
      7       5.3376     -0.00000
      8       6.2516     -0.00000
      9       6.7250     -0.00000
     10       8.1048     -0.00000
     11       8.2442      0.00000
     12       8.6337      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1240      1.00000
      2      -6.6865      1.00000
      3      -4.6854      1.00000
      4      -1.7288      1.00000
      5       1.2048      1.00000
      6       2.1161      1.00013
      7       3.4415     -0.00000
      8       5.2357     -0.00000
      9       5.4905     -0.00000
     10       7.4036     -0.00000
     11       7.9500     -0.00000
     12       9.7447      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1240      1.00000
      2      -6.6865      1.00000
      3      -4.6854      1.00000
      4      -1.7288      1.00000
      5       1.2048      1.00000
      6       2.1161      1.00013
      7       3.4415     -0.00000
      8       5.2357     -0.00000
      9       5.4905     -0.00000
     10       7.4036     -0.00000
     11       7.9500     -0.00000
     12       9.9950      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1240      1.00000
      2      -6.6865      1.00000
      3      -4.6854      1.00000
      4      -1.7288      1.00000
      5       1.2048      1.00000
      6       2.1161      1.00013
      7       3.4415     -0.00000
      8       5.2357     -0.00000
      9       5.4905     -0.00000
     10       7.4036     -0.00000
     11       7.9500     -0.00000
     12       9.3908      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2439      1.00000
      2      -4.7985      1.00000
      3      -2.8151      1.00000
      4      -1.2879      1.00000
      5      -0.1812      1.00000
      6       0.7543      1.00000
      7       2.3706      1.02009
      8       3.4116     -0.00000
      9       5.1652     -0.00000
     10       7.0076     -0.00000
     11       7.9171     -0.00000
     12       9.5858      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2439      1.00000
      2      -4.7985      1.00000
      3      -2.8151      1.00000
      4      -1.2879      1.00000
      5      -0.1812      1.00000
      6       0.7543      1.00000
      7       2.3706      1.02009
      8       3.4116     -0.00000
      9       5.1652     -0.00000
     10       7.0076     -0.00000
     11       7.9171     -0.00000
     12       9.1785      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2439      1.00000
      2      -4.7985      1.00000
      3      -2.8151      1.00000
      4      -1.2879      1.00000
      5      -0.1812      1.00000
      6       0.7543      1.00000
      7       2.3706      1.02009
      8       3.4116     -0.00000
      9       5.1652     -0.00000
     10       7.0076     -0.00000
     11       7.9171     -0.00000
     12       9.5366      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9602      1.00000
      2      -3.9264      1.00000
      3      -2.5540      1.00000
      4      -2.4950      1.00000
      5      -0.8414      1.00000
      6       0.0261      1.00000
      7       2.4587      1.03546
      8       2.8517      0.02792
      9       5.2850     -0.00000
     10       5.7546     -0.00000
     11       8.6111      0.00000
     12       9.0978      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9602      1.00000
      2      -3.9264      1.00000
      3      -2.5540      1.00000
      4      -2.4950      1.00000
      5      -0.8414      1.00000
      6       0.0261      1.00000
      7       2.4587      1.03546
      8       2.8517      0.02792
      9       5.2850     -0.00000
     10       5.7546     -0.00000
     11       8.6111      0.00000
     12       9.0979      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9602      1.00000
      2      -3.9264      1.00000
      3      -2.5540      1.00000
      4      -2.4950      1.00000
      5      -0.8414      1.00000
      6       0.0261      1.00000
      7       2.4587      1.03546
      8       2.8517      0.02792
      9       5.2850     -0.00000
     10       5.7546     -0.00000
     11       8.6111      0.00000
     12       9.0971      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8304      1.00000
      2      -9.4076      1.00000
      3      -7.4168      1.00000
      4      -4.4678      1.00000
      5      -1.2411      1.00000
      6       2.8448      0.03942
      7       5.0768     -0.00000
      8       7.0504     -0.00000
      9       7.2481     -0.00000
     10      10.6679      0.00000
     11      10.7288      0.00000
     12      11.4249      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8304      1.00000
      2      -9.4076      1.00000
      3      -7.4168      1.00000
      4      -4.4678      1.00000
      5      -1.2411      1.00000
      6       2.8448      0.03942
      7       5.0768     -0.00000
      8       7.0504     -0.00000
      9       7.2481     -0.00000
     10      10.6679      0.00000
     11      10.7288      0.00000
     12      11.4240      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8304      1.00000
      2      -9.4076      1.00000
      3      -7.4168      1.00000
      4      -4.4678      1.00000
      5      -1.2411      1.00000
      6       2.8448      0.03942
      7       5.0768     -0.00000
      8       7.0504     -0.00000
      9       7.2481     -0.00000
     10      10.6679      0.00000
     11      10.7288      0.00000
     12      11.4264      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9986      1.00000
      2      -8.5716      1.00000
      3      -6.5767      1.00000
      4      -3.6153      1.00000
      5      -0.4127      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1691      0.00000
     11       8.5157      0.00000
     12       9.4916      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9986      1.00000
      2      -8.5716      1.00000
      3      -6.5767      1.00000
      4      -3.6153      1.00000
      5      -0.4127      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1691      0.00000
     11       8.5157      0.00000
     12       9.4916      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9986      1.00000
      2      -8.5716      1.00000
      3      -6.5767      1.00000
      4      -3.6153      1.00000
      5      -0.4127      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1691      0.00000
     11       8.5157      0.00000
     12       9.4916      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9986      1.00000
      2      -8.5716      1.00000
      3      -6.5767      1.00000
      4      -3.6153      1.00000
      5      -0.4127      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1691      0.00000
     11       8.5157      0.00000
     12       9.4916      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9986      1.00000
      2      -8.5716      1.00000
      3      -6.5767      1.00000
      4      -3.6153      1.00000
      5      -0.4127      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1691      0.00000
     11       8.5157      0.00000
     12       9.4916      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9986      1.00000
      2      -8.5716      1.00000
      3      -6.5767      1.00000
      4      -3.6153      1.00000
      5      -0.4127      1.00000
      6       3.5790     -0.00000
      7       5.7268     -0.00000
      8       7.0943     -0.00000
      9       7.7472     -0.00000
     10       8.1691      0.00000
     11       8.5157      0.00000
     12       9.4916      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3474      1.00000
      5       0.7913      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9473      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3474      1.00000
      5       0.7913      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9473      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3474      1.00000
      5       0.7913      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9473      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3474      1.00000
      5       0.7913      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9473      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3474      1.00000
      5       0.7913      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9473      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7494      1.00000
      2      -7.3155      1.00000
      3      -5.3154      1.00000
      4      -2.3474      1.00000
      5       0.7913      1.00000
      6       3.5749     -0.00000
      7       4.7747     -0.00000
      8       5.3657     -0.00000
      9       6.7264     -0.00000
     10       7.0809     -0.00000
     11       8.1442     -0.00000
     12       8.9473      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9097      1.00000
      7       2.7228      0.42020
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3297      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9097      1.00000
      7       2.7228      0.42020
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3297      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9097      1.00000
      7       2.7228      0.42020
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3297      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9097      1.00000
      7       2.7228      0.42020
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3297      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9097      1.00000
      7       2.7228      0.42020
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3297      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0802      1.00000
      2      -5.6372      1.00000
      3      -3.6386      1.00000
      4      -0.7654      1.00000
      5       0.4433      1.00000
      6       1.9097      1.00000
      7       2.7228      0.42020
      8       3.9380     -0.00000
      9       6.1066     -0.00000
     10       6.6979     -0.00000
     11       7.5795     -0.00000
     12       8.3297      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9884      1.00000
      2      -3.5449      1.00000
      3      -2.4891      1.00000
      4      -1.6880      1.00000
      5      -0.9390      1.00000
      6       0.9775      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5385     -0.00000
     10       6.7191     -0.00000
     11       7.1336     -0.00000
     12       8.0968     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9884      1.00000
      2      -3.5449      1.00000
      3      -2.4891      1.00000
      4      -1.6880      1.00000
      5      -0.9390      1.00000
      6       0.9775      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5385     -0.00000
     10       6.7191     -0.00000
     11       7.1336     -0.00000
     12       8.0968     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9884      1.00000
      2      -3.5449      1.00000
      3      -2.4891      1.00000
      4      -1.6880      1.00000
      5      -0.9390      1.00000
      6       0.9775      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5385     -0.00000
     10       6.7191     -0.00000
     11       7.1336     -0.00000
     12       8.0968     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9884      1.00000
      2      -3.5449      1.00000
      3      -2.4891      1.00000
      4      -1.6880      1.00000
      5      -0.9390      1.00000
      6       0.9775      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5385     -0.00000
     10       6.7191     -0.00000
     11       7.1336     -0.00000
     12       8.0968     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9884      1.00000
      2      -3.5449      1.00000
      3      -2.4891      1.00000
      4      -1.6880      1.00000
      5      -0.9390      1.00000
      6       0.9775      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5385     -0.00000
     10       6.7191     -0.00000
     11       7.1336     -0.00000
     12       8.0968     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9884      1.00000
      2      -3.5449      1.00000
      3      -2.4891      1.00000
      4      -1.6880      1.00000
      5      -0.9390      1.00000
      6       0.9775      1.00000
      7       1.7804      1.00000
      8       3.9908     -0.00000
      9       4.5385     -0.00000
     10       6.7191     -0.00000
     11       7.1336     -0.00000
     12       8.0968     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9578      1.00000
      2      -7.5250      1.00000
      3      -5.5256      1.00000
      4      -2.5564      1.00000
      5       0.6044      1.00000
      6       4.3223     -0.00000
      7       5.6598     -0.00000
      8       6.1176     -0.00000
      9       6.8413     -0.00000
     10       7.1624     -0.00000
     11       7.3067     -0.00000
     12       8.7074      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9578      1.00000
      2      -7.5250      1.00000
      3      -5.5256      1.00000
      4      -2.5564      1.00000
      5       0.6044      1.00000
      6       4.3223     -0.00000
      7       5.6598     -0.00000
      8       6.1176     -0.00000
      9       6.8413     -0.00000
     10       7.1624     -0.00000
     11       7.3067     -0.00000
     12       8.7074      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9578      1.00000
      2      -7.5250      1.00000
      3      -5.5256      1.00000
      4      -2.5564      1.00000
      5       0.6044      1.00000
      6       4.3223     -0.00000
      7       5.6598     -0.00000
      8       6.1176     -0.00000
      9       6.8413     -0.00000
     10       7.1624     -0.00000
     11       7.3067     -0.00000
     12       8.7074      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4981      1.00000
      2      -6.0569      1.00000
      3      -4.0555      1.00000
      4      -1.1083      1.00000
      5       1.7868      1.00000
      6       2.7024      0.50476
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6635     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4981      1.00000
      2      -6.0569      1.00000
      3      -4.0555      1.00000
      4      -1.1083      1.00000
      5       1.7868      1.00000
      6       2.7024      0.50476
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6635     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4981      1.00000
      2      -6.0569      1.00000
      3      -4.0555      1.00000
      4      -1.1083      1.00000
      5       1.7868      1.00000
      6       2.7024      0.50476
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6635     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4981      1.00000
      2      -6.0569      1.00000
      3      -4.0555      1.00000
      4      -1.1083      1.00000
      5       1.7868      1.00000
      6       2.7024      0.50476
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6635     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4981      1.00000
      2      -6.0569      1.00000
      3      -4.0555      1.00000
      4      -1.1083      1.00000
      5       1.7868      1.00000
      6       2.7024      0.50476
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6635     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4981      1.00000
      2      -6.0569      1.00000
      3      -4.0555      1.00000
      4      -1.1083      1.00000
      5       1.7868      1.00000
      6       2.7024      0.50476
      7       4.0112     -0.00000
      8       4.7373     -0.00000
      9       5.6635     -0.00000
     10       5.9960     -0.00000
     11       6.6742     -0.00000
     12       7.7945     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1928      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03054
      8       3.7531     -0.00000
      9       4.4290     -0.00000
     10       5.4400     -0.00000
     11       6.2282     -0.00000
     12       7.6485     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1928      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03054
      8       3.7531     -0.00000
      9       4.4290     -0.00000
     10       5.4400     -0.00000
     11       6.2282     -0.00000
     12       7.6485     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1928      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03054
      8       3.7531     -0.00000
      9       4.4290     -0.00000
     10       5.4400     -0.00000
     11       6.2282     -0.00000
     12       7.6482     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1928      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03054
      8       3.7531     -0.00000
      9       4.4290     -0.00000
     10       5.4400     -0.00000
     11       6.2282     -0.00000
     12       7.6482     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1928      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03054
      8       3.7531     -0.00000
      9       4.4290     -0.00000
     10       5.4400     -0.00000
     11       6.2282     -0.00000
     12       7.6481     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6163      1.00000
      2      -4.1687      1.00000
      3      -2.1928      1.00000
      4      -0.6723      1.00000
      5       0.4181      1.00000
      6       1.3481      1.00000
      7       2.9164     -0.03054
      8       3.7531     -0.00000
      9       4.4290     -0.00000
     10       5.4400     -0.00000
     11       6.2282     -0.00000
     12       7.6484     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3360      1.00000
      2      -3.2968      1.00000
      3      -1.9219      1.00000
      4      -1.8817      1.00000
      5      -0.2431      1.00000
      6       0.6471      1.00000
      7       2.9421     -0.03528
      8       3.1680     -0.00249
      9       4.2760     -0.00000
     10       5.6074     -0.00000
     11       6.0010     -0.00000
     12       6.4924     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3360      1.00000
      2      -3.2968      1.00000
      3      -1.9219      1.00000
      4      -1.8817      1.00000
      5      -0.2431      1.00000
      6       0.6471      1.00000
      7       2.9421     -0.03528
      8       3.1680     -0.00249
      9       4.2760     -0.00000
     10       5.6074     -0.00000
     11       6.0010     -0.00000
     12       6.4924     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3360      1.00000
      2      -3.2968      1.00000
      3      -1.9219      1.00000
      4      -1.8817      1.00000
      5      -0.2431      1.00000
      6       0.6471      1.00000
      7       2.9421     -0.03528
      8       3.1680     -0.00249
      9       4.2760     -0.00000
     10       5.6074     -0.00000
     11       6.0010     -0.00000
     12       6.4924     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8257      1.00000
      2      -4.3778      1.00000
      3      -2.3905      1.00000
      4       0.3782      1.00000
      5       1.4924      1.00000
      6       1.7842      1.00000
      7       2.9763     -0.03298
      8       3.2693     -0.00024
      9       4.0487     -0.00000
     10       4.7796     -0.00000
     11       5.6166     -0.00000
     12       7.3981     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8257      1.00000
      2      -4.3778      1.00000
      3      -2.3905      1.00000
      4       0.3782      1.00000
      5       1.4924      1.00000
      6       1.7842      1.00000
      7       2.9763     -0.03298
      8       3.2693     -0.00024
      9       4.0487     -0.00000
     10       4.7796     -0.00000
     11       5.6166     -0.00000
     12       7.3981     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8257      1.00000
      2      -4.3778      1.00000
      3      -2.3905      1.00000
      4       0.3782      1.00000
      5       1.4924      1.00000
      6       1.7842      1.00000
      7       2.9763     -0.03298
      8       3.2693     -0.00024
      9       4.0487     -0.00000
     10       4.7796     -0.00000
     11       5.6166     -0.00000
     12       7.3981     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7331      1.00000
      2      -2.2945      1.00000
      3      -1.2443      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7331      1.00000
      2      -2.2945      1.00000
      3      -1.2443      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7331      1.00000
      2      -2.2945      1.00000
      3      -1.2443      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7331      1.00000
      2      -2.2945      1.00000
      3      -1.2443      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7331      1.00000
      2      -2.2945      1.00000
      3      -1.2443      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7331      1.00000
      2      -2.2945      1.00000
      3      -1.2443      1.00000
      4      -0.4840      1.00000
      5       0.2799      1.00000
      6       1.1521      1.00000
      7       2.1142      1.00013
      8       2.2830      1.00565
      9       3.5722     -0.00000
     10       4.8054     -0.00000
     11       5.5419     -0.00000
     12       5.7916     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4942      1.00000
      2      -1.4226      1.00000
      3      -1.4224      1.00000
      4      -0.1067      1.00000
      5      -0.1024      1.00000
      6      -0.0555      1.00000
      7       1.6438      1.00000
      8       1.6443      1.00000
      9       3.1335     -0.00479
     10       4.9618     -0.00000
     11       5.3717     -0.00000
     12       5.3747     -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  15.782  -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  13.803  -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  15.782  -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
116.082 -62.001   0.000  -0.193  -0.000  -0.000  -0.007   0.000
-62.001  33.116  -0.000   0.094   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.112  -0.000  -0.000  -0.327   0.000   0.000
 -0.193   0.094  -0.000   1.677   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
 -0.007   0.005   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      0.0014
    FORHF :  cpu time    266.3998: real time    268.3876
    FORNL :  cpu time      0.3681: real time      0.3735
    FORCOR:  cpu time      1.8694: real time      1.8804
    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
 -----------------------------------------------------------------------------------------------
   0.148E-06 0.352E-06 0.158E+03   0.409E-13 0.245E-13 -.157E+03   0.484E-06 -.339E-06 -.113E+01
   -.103E-05 -.145E-05 0.542E+02   -.150E-12 -.856E-13 -.540E+02   0.134E-05 0.161E-05 -.255E+00
   -.176E-05 0.114E-05 -.541E+02   0.158E-12 0.929E-13 0.539E+02   0.165E-05 -.144E-05 0.242E+00
   0.322E-05 -.457E-06 -.158E+03   -.483E-13 -.271E-13 0.157E+03   -.328E-05 0.767E-07 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.141E-06 -.624E-06 -.774E-02   0.721E-15 0.484E-14 0.284E-13   0.186E-06 -.865E-07 0.196E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.008104
      1.42873      0.82488      2.33311        -0.000001     -0.000000     -0.018559
      2.85746      1.64976      4.58447         0.000001      0.000000      0.006573
      0.00000      0.00000      6.91373         0.000000      0.000000      0.003882
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.013551


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94612871 eV

  energy  without entropy=      -10.94443368  energy(sigma->0) =      -10.94556370
 
 d Force = 0.2912922E-04[-0.662E-04, 0.124E-03]  d Energy = 0.4927459E-04-0.201E-04
 d Force =-0.1675718E+01[-0.168E+01,-0.167E+01]  d Ewald  =-0.1675718E+01 0.980E-07


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


    POTLOK:  cpu time      1.8638: real time      1.8751


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.281E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.7215
 eigenvalue spectrum of G is  9.7215


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


    WAVPRE:  cpu time      0.0054: real time      0.1281
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0548: real time      0.0551
    POTLOK:  cpu time      1.8675: real time      1.8798
    EDDIAG:  cpu time    322.3005: real time    324.9828
    CHARGE:  cpu time      0.2007: real time      0.2027
 writing wavefunctions
     LOOP+:  cpu time   4490.1313: real time   4528.6519


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


    POTLOK:  cpu time      0.6439: real time      0.6498
    SETDIJ:  cpu time      1.2201: real time      1.2255
    TRIAL :  cpu time    322.7995: real time    325.4735
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    324.8750: real time    327.5627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7022345E-04  (-0.6581952E-04)
 number of electron      12.0000000 magnetization      -0.0000564
 augmentation part       -0.0005417 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.90176480
  -Hartree energ DENC   =      -526.38711976
  -exchange      EXHF   =        26.62855322
  -V(xc)+E(xc)   XCENC  =       -66.84775561
  PAW double counting   =     81210.78264062   -81130.02410579
  entropy T*S    EENTRO =        -0.00177136
  eigenvalues    EBANDS =       -34.90770452
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94604981 eV

  energy without entropy =      -10.94427846  energy(sigma->0) =      -10.94545936
  exchange ACFDT corr.  =        -0.00351894  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2168: real time      1.2227
    TRIAL :  cpu time    322.3899: real time    325.0485
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.4545: real time    327.1260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4626800E-04  (-0.3559043E-04)
 number of electron      12.0000000 magnetization      -0.0000555
 augmentation part       -0.0005384 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.90176480
  -Hartree energ DENC   =      -526.27433430
  -exchange      EXHF   =        26.62776935
  -V(xc)+E(xc)   XCENC  =       -66.84801228
  PAW double counting   =     81213.24141461   -81132.48286826
  entropy T*S    EENTRO =        -0.00178030
  eigenvalues    EBANDS =       -35.01949180
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94609608 eV

  energy without entropy =      -10.94431578  energy(sigma->0) =      -10.94550265
  exchange ACFDT corr.  =        -0.00353443  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2173: real time      1.2228
    TRIAL :  cpu time    323.3593: real time    326.0317
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2005: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    325.4233: real time    328.1089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2286096E-04  (-0.1970514E-04)
 number of electron      12.0000000 magnetization      -0.0000544
 augmentation part       -0.0005363 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.90176480
  -Hartree energ DENC   =      -526.19878922
  -exchange      EXHF   =        26.62712873
  -V(xc)+E(xc)   XCENC  =       -66.84822039
  PAW double counting   =     81218.14027197   -81137.38169929
  entropy T*S    EENTRO =        -0.00177704
  eigenvalues    EBANDS =       -35.09422839
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94611894 eV

  energy without entropy =      -10.94434190  energy(sigma->0) =      -10.94552660
  exchange ACFDT corr.  =        -0.00354409  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2174: real time      1.2229
    TRIAL :  cpu time    323.3700: real time    326.0479
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    325.4355: real time    328.1264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357404E-04  (-0.9961556E-05)
 number of electron      12.0000000 magnetization      -0.0000532
 augmentation part       -0.0005345 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.90176480
  -Hartree energ DENC   =      -526.20621839
  -exchange      EXHF   =        26.62697658
  -V(xc)+E(xc)   XCENC  =       -66.84827082
  PAW double counting   =     81225.32871647   -81144.57016421
  entropy T*S    EENTRO =        -0.00176982
  eigenvalues    EBANDS =       -35.08659306
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613252 eV

  energy without entropy =      -10.94436270  energy(sigma->0) =      -10.94554258
  exchange ACFDT corr.  =        -0.00354199  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6480
    SETDIJ:  cpu time      1.2167: real time      1.2223
    TRIAL :  cpu time    323.4418: real time    326.1183
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.0349: real time    324.7291
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    647.5407: real time    652.9243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5663504E-05  (-0.2332536E-05)
 number of electron      12.0000000 magnetization      -0.0000520
 augmentation part       -0.0005321 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.90176480
  -Hartree energ DENC   =      -526.24642175
  -exchange      EXHF   =        26.62723193
  -V(xc)+E(xc)   XCENC  =       -66.84822746
  PAW double counting   =     81233.89032070   -81153.13179276
  entropy T*S    EENTRO =        -0.00176670
  eigenvalues    EBANDS =       -35.04655237
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613818 eV

  energy without entropy =      -10.94437148  energy(sigma->0) =      -10.94554928
  exchange ACFDT corr.  =        -0.00353589  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0367


 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 -70.3260       3 -70.3288       4 -70.4475
 
 
 
 E-fermi :   2.7050     XC(G=0):  -4.7625     alpha+bet : -8.1680

 Fermi energy:         2.7050262820

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4508      1.00000
      2     -10.0334      1.00000
      3      -8.0455      1.00000
      4      -5.1110      1.00000
      5      -1.8676      1.00000
      6       2.2461      1.00280
      7       4.5502     -0.00000
      8       6.5416     -0.00000
      9       6.7552     -0.00000
     10      10.8386      0.00000
     11      10.9167      0.00000
     12      15.4391      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2430      1.00000
      2      -9.8246      1.00000
      3      -7.8356      1.00000
      4      -4.8968      1.00000
      5      -1.6585      1.00000
      6       2.4488      1.03507
      7       4.7269     -0.00000
      8       6.7138     -0.00000
      9       6.9234     -0.00000
     10      10.9782      0.00000
     11      11.0325      0.00000
     12      12.5449      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2430      1.00000
      2      -9.8246      1.00000
      3      -7.8356      1.00000
      4      -4.8968      1.00000
      5      -1.6585      1.00000
      6       2.4488      1.03507
      7       4.7269     -0.00000
      8       6.7138     -0.00000
      9       6.9234     -0.00000
     10      10.9782      0.00000
     11      11.0325      0.00000
     12      12.5449      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2430      1.00000
      2      -9.8246      1.00000
      3      -7.8356      1.00000
      4      -4.8968      1.00000
      5      -1.6585      1.00000
      6       2.4488      1.03507
      7       4.7269     -0.00000
      8       6.7138     -0.00000
      9       6.9234     -0.00000
     10      10.9782      0.00000
     11      11.0325      0.00000
     12      12.5449      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6193      1.00000
      2      -9.1981      1.00000
      3      -7.2058      1.00000
      4      -4.2559      1.00000
      5      -1.0337      1.00000
      6       3.0318     -0.02132
      7       5.2455     -0.00000
      8       7.1954     -0.00000
      9       7.3881     -0.00000
     10       9.0317      0.00000
     11      10.0490      0.00000
     12      11.4589      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6193      1.00000
      2      -9.1981      1.00000
      3      -7.2058      1.00000
      4      -4.2559      1.00000
      5      -1.0337      1.00000
      6       3.0318     -0.02132
      7       5.2455     -0.00000
      8       7.1954     -0.00000
      9       7.3881     -0.00000
     10       9.0317      0.00000
     11      10.0490      0.00000
     12      11.4588      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6193      1.00000
      2      -9.1981      1.00000
      3      -7.2058      1.00000
      4      -4.2559      1.00000
      5      -1.0337      1.00000
      6       3.0318     -0.02132
      7       5.2455     -0.00000
      8       7.1954     -0.00000
      9       7.3881     -0.00000
     10       9.0317      0.00000
     11      10.0490      0.00000
     12      11.4588      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5791      1.00000
      2      -8.1526      1.00000
      3      -6.1553      1.00000
      4      -3.1925      1.00000
      5      -0.0049      1.00000
      6       3.8539     -0.00000
      7       5.3396     -0.00000
      8       6.2512     -0.00000
      9       6.7255     -0.00000
     10       8.1044     -0.00000
     11       8.2442      0.00000
     12       8.6334      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5791      1.00000
      2      -8.1526      1.00000
      3      -6.1553      1.00000
      4      -3.1925      1.00000
      5      -0.0049      1.00000
      6       3.8539     -0.00000
      7       5.3396     -0.00000
      8       6.2512     -0.00000
      9       6.7255     -0.00000
     10       8.1044     -0.00000
     11       8.2442      0.00000
     12       8.6334      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5791      1.00000
      2      -8.1526      1.00000
      3      -6.1553      1.00000
      4      -3.1925      1.00000
      5      -0.0049      1.00000
      6       3.8539     -0.00000
      7       5.3396     -0.00000
      8       6.2512     -0.00000
      9       6.7255     -0.00000
     10       8.1044     -0.00000
     11       8.2442      0.00000
     12       8.6334      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1206      1.00000
      2      -6.6859      1.00000
      3      -4.6843      1.00000
      4      -1.7303      1.00000
      5       1.2054      1.00000
      6       2.1187      1.00014
      7       3.4420     -0.00000
      8       5.2363     -0.00000
      9       5.4885     -0.00000
     10       7.4026     -0.00000
     11       7.9486     -0.00000
     12       9.9039      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1206      1.00000
      2      -6.6859      1.00000
      3      -4.6843      1.00000
      4      -1.7303      1.00000
      5       1.2054      1.00000
      6       2.1187      1.00014
      7       3.4420     -0.00000
      8       5.2363     -0.00000
      9       5.4885     -0.00000
     10       7.4026     -0.00000
     11       7.9486     -0.00000
     12       9.9431      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1206      1.00000
      2      -6.6859      1.00000
      3      -4.6843      1.00000
      4      -1.7303      1.00000
      5       1.2054      1.00000
      6       2.1187      1.00014
      7       3.4420     -0.00000
      8       5.2363     -0.00000
      9       5.4885     -0.00000
     10       7.4026     -0.00000
     11       7.9486     -0.00000
     12      10.2250      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2404      1.00000
      2      -4.7978      1.00000
      3      -2.8139      1.00000
      4      -1.2844      1.00000
      5      -0.1815      1.00000
      6       0.7540      1.00000
      7       2.3715      1.02014
      8       3.4113     -0.00000
      9       5.1638     -0.00000
     10       7.0051     -0.00000
     11       7.9167     -0.00000
     12       9.6948      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2404      1.00000
      2      -4.7978      1.00000
      3      -2.8139      1.00000
      4      -1.2844      1.00000
      5      -0.1815      1.00000
      6       0.7540      1.00000
      7       2.3715      1.02014
      8       3.4113     -0.00000
      9       5.1638     -0.00000
     10       7.0051     -0.00000
     11       7.9167     -0.00000
     12       9.5520      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2404      1.00000
      2      -4.7978      1.00000
      3      -2.8139      1.00000
      4      -1.2844      1.00000
      5      -0.1815      1.00000
      6       0.7540      1.00000
      7       2.3715      1.02014
      8       3.4113     -0.00000
      9       5.1638     -0.00000
     10       7.0051     -0.00000
     11       7.9167     -0.00000
     12       9.4296      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9568      1.00000
      2      -3.9226      1.00000
      3      -2.5532      1.00000
      4      -2.4943      1.00000
      5      -0.8403      1.00000
      6       0.0271      1.00000
      7       2.4572      1.03544
      8       2.8501      0.03018
      9       5.2848     -0.00000
     10       5.7538     -0.00000
     11       8.6085      0.00000
     12       9.1037      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9568      1.00000
      2      -3.9226      1.00000
      3      -2.5532      1.00000
      4      -2.4943      1.00000
      5      -0.8403      1.00000
      6       0.0271      1.00000
      7       2.4572      1.03544
      8       2.8501      0.03018
      9       5.2848     -0.00000
     10       5.7538     -0.00000
     11       8.6085      0.00000
     12       9.1179      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9568      1.00000
      2      -3.9226      1.00000
      3      -2.5532      1.00000
      4      -2.4943      1.00000
      5      -0.8403      1.00000
      6       0.0271      1.00000
      7       2.4572      1.03544
      8       2.8501      0.03018
      9       5.2848     -0.00000
     10       5.7538     -0.00000
     11       8.6085      0.00000
     12       9.0965      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8272      1.00000
      2      -9.4070      1.00000
      3      -7.4158      1.00000
      4      -4.4693      1.00000
      5      -1.2415      1.00000
      6       2.8420      0.04408
      7       5.0757     -0.00000
      8       7.0499     -0.00000
      9       7.2466     -0.00000
     10      10.6706      0.00000
     11      10.7316      0.00000
     12      11.4231      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8272      1.00000
      2      -9.4070      1.00000
      3      -7.4158      1.00000
      4      -4.4693      1.00000
      5      -1.2415      1.00000
      6       2.8420      0.04408
      7       5.0757     -0.00000
      8       7.0499     -0.00000
      9       7.2466     -0.00000
     10      10.6706      0.00000
     11      10.7316      0.00000
     12      11.4242      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8272      1.00000
      2      -9.4070      1.00000
      3      -7.4158      1.00000
      4      -4.4693      1.00000
      5      -1.2415      1.00000
      6       2.8420      0.04408
      7       5.0757     -0.00000
      8       7.0499     -0.00000
      9       7.2466     -0.00000
     10      10.6706      0.00000
     11      10.7316      0.00000
     12      11.4218      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5756      1.00000
      4      -3.6169      1.00000
      5      -0.4131      1.00000
      6       3.5766     -0.00000
      7       5.7258     -0.00000
      8       7.0967     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4945      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5756      1.00000
      4      -3.6169      1.00000
      5      -0.4131      1.00000
      6       3.5766     -0.00000
      7       5.7258     -0.00000
      8       7.0967     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4944      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5756      1.00000
      4      -3.6169      1.00000
      5      -0.4131      1.00000
      6       3.5766     -0.00000
      7       5.7258     -0.00000
      8       7.0967     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4944      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5756      1.00000
      4      -3.6169      1.00000
      5      -0.4131      1.00000
      6       3.5766     -0.00000
      7       5.7258     -0.00000
      8       7.0967     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4945      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5756      1.00000
      4      -3.6169      1.00000
      5      -0.4131      1.00000
      6       3.5766     -0.00000
      7       5.7258     -0.00000
      8       7.0967     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4944      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5756      1.00000
      4      -3.6169      1.00000
      5      -0.4131      1.00000
      6       3.5766     -0.00000
      7       5.7258     -0.00000
      8       7.0967     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4947      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3148      1.00000
      3      -5.3143      1.00000
      4      -2.3489      1.00000
      5       0.7910      1.00000
      6       3.5778     -0.00000
      7       4.7739     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9453      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3148      1.00000
      3      -5.3143      1.00000
      4      -2.3489      1.00000
      5       0.7910      1.00000
      6       3.5778     -0.00000
      7       4.7739     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9453      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3148      1.00000
      3      -5.3143      1.00000
      4      -2.3489      1.00000
      5       0.7910      1.00000
      6       3.5778     -0.00000
      7       4.7739     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9453      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3148      1.00000
      3      -5.3143      1.00000
      4      -2.3489      1.00000
      5       0.7910      1.00000
      6       3.5778     -0.00000
      7       4.7739     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9453      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3148      1.00000
      3      -5.3143      1.00000
      4      -2.3489      1.00000
      5       0.7910      1.00000
      6       3.5778     -0.00000
      7       4.7739     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9453      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3148      1.00000
      3      -5.3143      1.00000
      4      -2.3489      1.00000
      5       0.7910      1.00000
      6       3.5778     -0.00000
      7       4.7739     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9453      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7224      0.42372
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3450      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7224      0.42373
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3461      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7224      0.42372
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3461      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7224      0.42372
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3461      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7224      0.42372
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3461      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7224      0.42373
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3461      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6867      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7793      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1352     -0.00000
     12       8.0956     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6867      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7793      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1352     -0.00000
     12       8.0956     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6867      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7793      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1352     -0.00000
     12       8.0956     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6867      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7793      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1352     -0.00000
     12       8.0956     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6867      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7793      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1352     -0.00000
     12       8.0956     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6867      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7793      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1352     -0.00000
     12       8.0956     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9545      1.00000
      2      -7.5243      1.00000
      3      -5.5245      1.00000
      4      -2.5579      1.00000
      5       0.6040      1.00000
      6       4.3211     -0.00000
      7       5.6623     -0.00000
      8       6.1201     -0.00000
      9       6.8411     -0.00000
     10       7.1630     -0.00000
     11       7.3071     -0.00000
     12       8.7081      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9545      1.00000
      2      -7.5243      1.00000
      3      -5.5245      1.00000
      4      -2.5579      1.00000
      5       0.6040      1.00000
      6       4.3211     -0.00000
      7       5.6623     -0.00000
      8       6.1201     -0.00000
      9       6.8411     -0.00000
     10       7.1630     -0.00000
     11       7.3071     -0.00000
     12       8.7081      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9545      1.00000
      2      -7.5243      1.00000
      3      -5.5245      1.00000
      4      -2.5579      1.00000
      5       0.6040      1.00000
      6       4.3211     -0.00000
      7       5.6623     -0.00000
      8       6.1201     -0.00000
      9       6.8411     -0.00000
     10       7.1630     -0.00000
     11       7.3071     -0.00000
     12       8.7081      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0562      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49807
      7       4.0118     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0562      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49808
      7       4.0118     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0562      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49807
      7       4.0118     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0562      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49807
      7       4.0118     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0562      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49807
      7       4.0118     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0562      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49807
      7       4.0118     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6688      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03061
      8       3.7542     -0.00000
      9       4.4308     -0.00000
     10       5.4399     -0.00000
     11       6.2277     -0.00000
     12       7.6489     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6688      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03061
      8       3.7542     -0.00000
      9       4.4308     -0.00000
     10       5.4399     -0.00000
     11       6.2277     -0.00000
     12       7.6492     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6688      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03061
      8       3.7542     -0.00000
      9       4.4308     -0.00000
     10       5.4399     -0.00000
     11       6.2277     -0.00000
     12       7.6494     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6688      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03061
      8       3.7542     -0.00000
      9       4.4308     -0.00000
     10       5.4399     -0.00000
     11       6.2277     -0.00000
     12       7.6494     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6688      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03061
      8       3.7542     -0.00000
      9       4.4308     -0.00000
     10       5.4399     -0.00000
     11       6.2277     -0.00000
     12       7.6492     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6688      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03061
      8       3.7542     -0.00000
      9       4.4308     -0.00000
     10       5.4399     -0.00000
     11       6.2277     -0.00000
     12       7.6495     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3326      1.00000
      2      -3.2930      1.00000
      3      -1.9212      1.00000
      4      -1.8809      1.00000
      5      -0.2419      1.00000
      6       0.6481      1.00000
      7       2.9408     -0.03517
      8       3.1682     -0.00250
      9       4.2775     -0.00000
     10       5.6079     -0.00000
     11       6.0010     -0.00000
     12       6.4915     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3326      1.00000
      2      -3.2930      1.00000
      3      -1.9212      1.00000
      4      -1.8809      1.00000
      5      -0.2419      1.00000
      6       0.6481      1.00000
      7       2.9408     -0.03517
      8       3.1682     -0.00250
      9       4.2775     -0.00000
     10       5.6079     -0.00000
     11       6.0010     -0.00000
     12       6.4915     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3326      1.00000
      2      -3.2930      1.00000
      3      -1.9212      1.00000
      4      -1.8809      1.00000
      5      -0.2419      1.00000
      6       0.6481      1.00000
      7       2.9408     -0.03517
      8       3.1682     -0.00250
      9       4.2775     -0.00000
     10       5.6079     -0.00000
     11       6.0010     -0.00000
     12       6.4915     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8223      1.00000
      2      -4.3771      1.00000
      3      -2.3894      1.00000
      4       0.3775      1.00000
      5       1.4956      1.00000
      6       1.7875      1.00000
      7       2.9771     -0.03299
      8       3.2700     -0.00024
      9       4.0484     -0.00000
     10       4.7806     -0.00000
     11       5.6176     -0.00000
     12       7.3959     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8223      1.00000
      2      -4.3771      1.00000
      3      -2.3894      1.00000
      4       0.3775      1.00000
      5       1.4956      1.00000
      6       1.7875      1.00000
      7       2.9771     -0.03299
      8       3.2700     -0.00024
      9       4.0484     -0.00000
     10       4.7806     -0.00000
     11       5.6176     -0.00000
     12       7.3959     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8223      1.00000
      2      -4.3771      1.00000
      3      -2.3894      1.00000
      4       0.3775      1.00000
      5       1.4956      1.00000
      6       1.7875      1.00000
      7       2.9771     -0.03299
      8       3.2700     -0.00024
      9       4.0484     -0.00000
     10       4.7806     -0.00000
     11       5.6176     -0.00000
     12       7.3959     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7295      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5716     -0.00000
     10       4.8060     -0.00000
     11       5.5408     -0.00000
     12       5.7912     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7295      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5716     -0.00000
     10       4.8060     -0.00000
     11       5.5408     -0.00000
     12       5.7912     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7295      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5716     -0.00000
     10       4.8060     -0.00000
     11       5.5408     -0.00000
     12       5.7912     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7295      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5716     -0.00000
     10       4.8060     -0.00000
     11       5.5408     -0.00000
     12       5.7912     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7295      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5716     -0.00000
     10       4.8060     -0.00000
     11       5.5408     -0.00000
     12       5.7912     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7295      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5716     -0.00000
     10       4.8060     -0.00000
     11       5.5408     -0.00000
     12       5.7912     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4910      1.00000
      2      -1.4190      1.00000
      3      -1.4185      1.00000
      4      -0.1060      1.00000
      5      -0.1012      1.00000
      6      -0.0549      1.00000
      7       1.6446      1.00000
      8       1.6455      1.00000
      9       3.1344     -0.00478
     10       4.9606     -0.00000
     11       5.3706     -0.00000
     12       5.3725     -0.00000
 Fermi energy:         2.7050262820

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4509      1.00000
      2     -10.0334      1.00000
      3      -8.0455      1.00000
      4      -5.1110      1.00000
      5      -1.8676      1.00000
      6       2.2460      1.00280
      7       4.5502     -0.00000
      8       6.5415     -0.00000
      9       6.7552     -0.00000
     10      10.8386      0.00000
     11      10.9167      0.00000
     12      15.4372      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2430      1.00000
      2      -9.8246      1.00000
      3      -7.8357      1.00000
      4      -4.8969      1.00000
      5      -1.6586      1.00000
      6       2.4488      1.03507
      7       4.7269     -0.00000
      8       6.7138     -0.00000
      9       6.9234     -0.00000
     10      10.9782      0.00000
     11      11.0325      0.00000
     12      12.5449      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2430      1.00000
      2      -9.8246      1.00000
      3      -7.8357      1.00000
      4      -4.8969      1.00000
      5      -1.6586      1.00000
      6       2.4488      1.03507
      7       4.7269     -0.00000
      8       6.7138     -0.00000
      9       6.9234     -0.00000
     10      10.9782      0.00000
     11      11.0325      0.00000
     12      12.5449      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2430      1.00000
      2      -9.8246      1.00000
      3      -7.8357      1.00000
      4      -4.8969      1.00000
      5      -1.6586      1.00000
      6       2.4488      1.03507
      7       4.7269     -0.00000
      8       6.7138     -0.00000
      9       6.9234     -0.00000
     10      10.9782      0.00000
     11      11.0325      0.00000
     12      12.5449      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6193      1.00000
      2      -9.1981      1.00000
      3      -7.2059      1.00000
      4      -4.2560      1.00000
      5      -1.0337      1.00000
      6       3.0318     -0.02133
      7       5.2455     -0.00000
      8       7.1954     -0.00000
      9       7.3881     -0.00000
     10       9.0317      0.00000
     11      10.0490      0.00000
     12      11.4587      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6193      1.00000
      2      -9.1981      1.00000
      3      -7.2059      1.00000
      4      -4.2560      1.00000
      5      -1.0337      1.00000
      6       3.0318     -0.02133
      7       5.2455     -0.00000
      8       7.1954     -0.00000
      9       7.3881     -0.00000
     10       9.0317      0.00000
     11      10.0490      0.00000
     12      11.4587      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6193      1.00000
      2      -9.1981      1.00000
      3      -7.2059      1.00000
      4      -4.2560      1.00000
      5      -1.0337      1.00000
      6       3.0318     -0.02133
      7       5.2455     -0.00000
      8       7.1954     -0.00000
      9       7.3881     -0.00000
     10       9.0317      0.00000
     11      10.0490      0.00000
     12      11.4587      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5791      1.00000
      2      -8.1526      1.00000
      3      -6.1553      1.00000
      4      -3.1925      1.00000
      5      -0.0050      1.00000
      6       3.8538     -0.00000
      7       5.3396     -0.00000
      8       6.2512     -0.00000
      9       6.7254     -0.00000
     10       8.1044     -0.00000
     11       8.2441      0.00000
     12       8.6333      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5791      1.00000
      2      -8.1526      1.00000
      3      -6.1553      1.00000
      4      -3.1925      1.00000
      5      -0.0050      1.00000
      6       3.8538     -0.00000
      7       5.3396     -0.00000
      8       6.2512     -0.00000
      9       6.7254     -0.00000
     10       8.1044     -0.00000
     11       8.2441      0.00000
     12       8.6333      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5791      1.00000
      2      -8.1526      1.00000
      3      -6.1553      1.00000
      4      -3.1925      1.00000
      5      -0.0050      1.00000
      6       3.8538     -0.00000
      7       5.3396     -0.00000
      8       6.2512     -0.00000
      9       6.7254     -0.00000
     10       8.1044     -0.00000
     11       8.2441      0.00000
     12       8.6333      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1207      1.00000
      2      -6.6859      1.00000
      3      -4.6843      1.00000
      4      -1.7303      1.00000
      5       1.2053      1.00000
      6       2.1187      1.00014
      7       3.4420     -0.00000
      8       5.2363     -0.00000
      9       5.4885     -0.00000
     10       7.4026     -0.00000
     11       7.9486     -0.00000
     12       9.6687      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1207      1.00000
      2      -6.6859      1.00000
      3      -4.6843      1.00000
      4      -1.7303      1.00000
      5       1.2053      1.00000
      6       2.1187      1.00014
      7       3.4420     -0.00000
      8       5.2363     -0.00000
      9       5.4885     -0.00000
     10       7.4026     -0.00000
     11       7.9486     -0.00000
     12       9.9250      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1207      1.00000
      2      -6.6859      1.00000
      3      -4.6843      1.00000
      4      -1.7303      1.00000
      5       1.2053      1.00000
      6       2.1187      1.00014
      7       3.4420     -0.00000
      8       5.2363     -0.00000
      9       5.4885     -0.00000
     10       7.4026     -0.00000
     11       7.9486     -0.00000
     12       9.3572      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2405      1.00000
      2      -4.7978      1.00000
      3      -2.8140      1.00000
      4      -1.2844      1.00000
      5      -0.1815      1.00000
      6       0.7539      1.00000
      7       2.3715      1.02013
      8       3.4112     -0.00000
      9       5.1637     -0.00000
     10       7.0051     -0.00000
     11       7.9166     -0.00000
     12       9.5372      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2405      1.00000
      2      -4.7978      1.00000
      3      -2.8140      1.00000
      4      -1.2844      1.00000
      5      -0.1815      1.00000
      6       0.7539      1.00000
      7       2.3715      1.02013
      8       3.4112     -0.00000
      9       5.1637     -0.00000
     10       7.0051     -0.00000
     11       7.9166     -0.00000
     12       9.1198      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2405      1.00000
      2      -4.7978      1.00000
      3      -2.8140      1.00000
      4      -1.2844      1.00000
      5      -0.1815      1.00000
      6       0.7539      1.00000
      7       2.3715      1.02013
      8       3.4112     -0.00000
      9       5.1637     -0.00000
     10       7.0051     -0.00000
     11       7.9166     -0.00000
     12       9.4839      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9568      1.00000
      2      -3.9227      1.00000
      3      -2.5532      1.00000
      4      -2.4943      1.00000
      5      -0.8403      1.00000
      6       0.0271      1.00000
      7       2.4572      1.03544
      8       2.8501      0.03024
      9       5.2847     -0.00000
     10       5.7538     -0.00000
     11       8.6085      0.00000
     12       9.0969      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9568      1.00000
      2      -3.9227      1.00000
      3      -2.5532      1.00000
      4      -2.4943      1.00000
      5      -0.8403      1.00000
      6       0.0271      1.00000
      7       2.4572      1.03544
      8       2.8501      0.03024
      9       5.2847     -0.00000
     10       5.7538     -0.00000
     11       8.6085      0.00000
     12       9.0970      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9568      1.00000
      2      -3.9227      1.00000
      3      -2.5532      1.00000
      4      -2.4943      1.00000
      5      -0.8403      1.00000
      6       0.0271      1.00000
      7       2.4572      1.03544
      8       2.8501      0.03024
      9       5.2847     -0.00000
     10       5.7538     -0.00000
     11       8.6085      0.00000
     12       9.0963      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8272      1.00000
      2      -9.4070      1.00000
      3      -7.4158      1.00000
      4      -4.4694      1.00000
      5      -1.2416      1.00000
      6       2.8420      0.04414
      7       5.0756     -0.00000
      8       7.0499     -0.00000
      9       7.2466     -0.00000
     10      10.6706      0.00000
     11      10.7316      0.00000
     12      11.4244      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8272      1.00000
      2      -9.4070      1.00000
      3      -7.4158      1.00000
      4      -4.4694      1.00000
      5      -1.2416      1.00000
      6       2.8420      0.04414
      7       5.0756     -0.00000
      8       7.0499     -0.00000
      9       7.2466     -0.00000
     10      10.6706      0.00000
     11      10.7316      0.00000
     12      11.4234      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8272      1.00000
      2      -9.4070      1.00000
      3      -7.4158      1.00000
      4      -4.4694      1.00000
      5      -1.2416      1.00000
      6       2.8420      0.04414
      7       5.0756     -0.00000
      8       7.0499     -0.00000
      9       7.2466     -0.00000
     10      10.6706      0.00000
     11      10.7316      0.00000
     12      11.4259      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5757      1.00000
      4      -3.6169      1.00000
      5      -0.4132      1.00000
      6       3.5765     -0.00000
      7       5.7258     -0.00000
      8       7.0966     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4944      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5757      1.00000
      4      -3.6169      1.00000
      5      -0.4132      1.00000
      6       3.5765     -0.00000
      7       5.7258     -0.00000
      8       7.0966     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4944      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5757      1.00000
      4      -3.6169      1.00000
      5      -0.4132      1.00000
      6       3.5765     -0.00000
      7       5.7258     -0.00000
      8       7.0966     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4944      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5757      1.00000
      4      -3.6169      1.00000
      5      -0.4132      1.00000
      6       3.5765     -0.00000
      7       5.7258     -0.00000
      8       7.0966     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4944      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5757      1.00000
      4      -3.6169      1.00000
      5      -0.4132      1.00000
      6       3.5765     -0.00000
      7       5.7258     -0.00000
      8       7.0966     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4944      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9953      1.00000
      2      -8.5710      1.00000
      3      -6.5757      1.00000
      4      -3.6169      1.00000
      5      -0.4132      1.00000
      6       3.5765     -0.00000
      7       5.7258     -0.00000
      8       7.0966     -0.00000
      9       7.7467     -0.00000
     10       8.1687      0.00000
     11       8.5165      0.00000
     12       9.4944      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3149      1.00000
      3      -5.3144      1.00000
      4      -2.3489      1.00000
      5       0.7909      1.00000
      6       3.5778     -0.00000
      7       4.7738     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9448      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3149      1.00000
      3      -5.3144      1.00000
      4      -2.3489      1.00000
      5       0.7909      1.00000
      6       3.5778     -0.00000
      7       4.7738     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9448      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3149      1.00000
      3      -5.3144      1.00000
      4      -2.3489      1.00000
      5       0.7909      1.00000
      6       3.5778     -0.00000
      7       4.7738     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9448      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3149      1.00000
      3      -5.3144      1.00000
      4      -2.3489      1.00000
      5       0.7909      1.00000
      6       3.5778     -0.00000
      7       4.7738     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9448      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3149      1.00000
      3      -5.3144      1.00000
      4      -2.3489      1.00000
      5       0.7909      1.00000
      6       3.5778     -0.00000
      7       4.7738     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9448      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7461      1.00000
      2      -7.3149      1.00000
      3      -5.3144      1.00000
      4      -2.3489      1.00000
      5       0.7909      1.00000
      6       3.5778     -0.00000
      7       4.7738     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0811     -0.00000
     11       8.1466     -0.00000
     12       8.9448      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7223      0.42407
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3286      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7223      0.42407
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3286      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7223      0.42407
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3286      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7223      0.42407
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3287      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7223      0.42407
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3287      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0768      1.00000
      2      -5.6366      1.00000
      3      -3.6375      1.00000
      4      -0.7665      1.00000
      5       0.4464      1.00000
      6       1.9104      1.00000
      7       2.7223      0.42407
      8       3.9391     -0.00000
      9       6.1053     -0.00000
     10       6.6962     -0.00000
     11       7.5813     -0.00000
     12       8.3286      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6868      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7792      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1351     -0.00000
     12       8.0956     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6868      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7792      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1351     -0.00000
     12       8.0956     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6868      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7792      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1351     -0.00000
     12       8.0956     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6868      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7792      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1351     -0.00000
     12       8.0956     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6868      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7792      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1351     -0.00000
     12       8.0956     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9849      1.00000
      2      -3.5442      1.00000
      3      -2.4855      1.00000
      4      -1.6868      1.00000
      5      -0.9384      1.00000
      6       0.9783      1.00000
      7       1.7792      1.00000
      8       3.9895     -0.00000
      9       4.5380     -0.00000
     10       6.7195     -0.00000
     11       7.1351     -0.00000
     12       8.0956     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9545      1.00000
      2      -7.5244      1.00000
      3      -5.5245      1.00000
      4      -2.5579      1.00000
      5       0.6040      1.00000
      6       4.3211     -0.00000
      7       5.6623     -0.00000
      8       6.1201     -0.00000
      9       6.8411     -0.00000
     10       7.1630     -0.00000
     11       7.3070     -0.00000
     12       8.7081      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9545      1.00000
      2      -7.5244      1.00000
      3      -5.5245      1.00000
      4      -2.5579      1.00000
      5       0.6040      1.00000
      6       4.3211     -0.00000
      7       5.6623     -0.00000
      8       6.1201     -0.00000
      9       6.8411     -0.00000
     10       7.1630     -0.00000
     11       7.3070     -0.00000
     12       8.7081      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9545      1.00000
      2      -7.5244      1.00000
      3      -5.5245      1.00000
      4      -2.5579      1.00000
      5       0.6040      1.00000
      6       4.3211     -0.00000
      7       5.6623     -0.00000
      8       6.1201     -0.00000
      9       6.8411     -0.00000
     10       7.1630     -0.00000
     11       7.3070     -0.00000
     12       8.7081      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0563      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49832
      7       4.0117     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0563      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49832
      7       4.0117     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0563      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49832
      7       4.0117     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0563      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49832
      7       4.0117     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0563      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49832
      7       4.0117     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4947      1.00000
      2      -6.0563      1.00000
      3      -4.0544      1.00000
      4      -1.1097      1.00000
      5       1.7874      1.00000
      6       2.7051      0.49832
      7       4.0117     -0.00000
      8       4.7402     -0.00000
      9       5.6647     -0.00000
     10       5.9951     -0.00000
     11       6.6733     -0.00000
     12       7.7942     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6689      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03060
      8       3.7542     -0.00000
      9       4.4307     -0.00000
     10       5.4398     -0.00000
     11       6.2276     -0.00000
     12       7.6487     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6689      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03060
      8       3.7542     -0.00000
      9       4.4307     -0.00000
     10       5.4398     -0.00000
     11       6.2276     -0.00000
     12       7.6486     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6689      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03060
      8       3.7542     -0.00000
      9       4.4307     -0.00000
     10       5.4398     -0.00000
     11       6.2276     -0.00000
     12       7.6484     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6689      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03060
      8       3.7542     -0.00000
      9       4.4307     -0.00000
     10       5.4398     -0.00000
     11       6.2276     -0.00000
     12       7.6484     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6689      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03060
      8       3.7542     -0.00000
      9       4.4307     -0.00000
     10       5.4398     -0.00000
     11       6.2276     -0.00000
     12       7.6483     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6129      1.00000
      2      -4.1681      1.00000
      3      -2.1916      1.00000
      4      -0.6689      1.00000
      5       0.4178      1.00000
      6       1.3479      1.00000
      7       2.9173     -0.03060
      8       3.7542     -0.00000
      9       4.4307     -0.00000
     10       5.4398     -0.00000
     11       6.2276     -0.00000
     12       7.6485     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3326      1.00000
      2      -3.2930      1.00000
      3      -1.9212      1.00000
      4      -1.8809      1.00000
      5      -0.2419      1.00000
      6       0.6481      1.00000
      7       2.9408     -0.03517
      8       3.1682     -0.00250
      9       4.2775     -0.00000
     10       5.6078     -0.00000
     11       6.0009     -0.00000
     12       6.4915     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3326      1.00000
      2      -3.2930      1.00000
      3      -1.9212      1.00000
      4      -1.8809      1.00000
      5      -0.2419      1.00000
      6       0.6481      1.00000
      7       2.9408     -0.03517
      8       3.1682     -0.00250
      9       4.2775     -0.00000
     10       5.6078     -0.00000
     11       6.0009     -0.00000
     12       6.4915     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3326      1.00000
      2      -3.2930      1.00000
      3      -1.9212      1.00000
      4      -1.8809      1.00000
      5      -0.2419      1.00000
      6       0.6481      1.00000
      7       2.9408     -0.03517
      8       3.1682     -0.00250
      9       4.2775     -0.00000
     10       5.6078     -0.00000
     11       6.0009     -0.00000
     12       6.4915     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8223      1.00000
      2      -4.3771      1.00000
      3      -2.3894      1.00000
      4       0.3775      1.00000
      5       1.4956      1.00000
      6       1.7874      1.00000
      7       2.9771     -0.03300
      8       3.2699     -0.00024
      9       4.0484     -0.00000
     10       4.7806     -0.00000
     11       5.6176     -0.00000
     12       7.3959     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8223      1.00000
      2      -4.3771      1.00000
      3      -2.3894      1.00000
      4       0.3775      1.00000
      5       1.4956      1.00000
      6       1.7874      1.00000
      7       2.9771     -0.03300
      8       3.2699     -0.00024
      9       4.0484     -0.00000
     10       4.7806     -0.00000
     11       5.6176     -0.00000
     12       7.3959     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8223      1.00000
      2      -4.3771      1.00000
      3      -2.3894      1.00000
      4       0.3775      1.00000
      5       1.4956      1.00000
      6       1.7874      1.00000
      7       2.9771     -0.03300
      8       3.2699     -0.00024
      9       4.0484     -0.00000
     10       4.7806     -0.00000
     11       5.6176     -0.00000
     12       7.3959     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7296      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5715     -0.00000
     10       4.8060     -0.00000
     11       5.5407     -0.00000
     12       5.7911     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7296      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5715     -0.00000
     10       4.8060     -0.00000
     11       5.5407     -0.00000
     12       5.7911     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7296      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5715     -0.00000
     10       4.8060     -0.00000
     11       5.5407     -0.00000
     12       5.7911     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7296      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5715     -0.00000
     10       4.8060     -0.00000
     11       5.5407     -0.00000
     12       5.7911     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7296      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5715     -0.00000
     10       4.8060     -0.00000
     11       5.5407     -0.00000
     12       5.7911     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7296      1.00000
      2      -2.2938      1.00000
      3      -1.2407      1.00000
      4      -0.4827      1.00000
      5       0.2805      1.00000
      6       1.1556      1.00000
      7       2.1151      1.00013
      8       2.2831      1.00560
      9       3.5715     -0.00000
     10       4.8060     -0.00000
     11       5.5407     -0.00000
     12       5.7911     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4910      1.00000
      2      -1.4190      1.00000
      3      -1.4185      1.00000
      4      -0.1060      1.00000
      5      -0.1012      1.00000
      6      -0.0549      1.00000
      7       1.6446      1.00000
      8       1.6455      1.00000
      9       3.1344     -0.00478
     10       4.9605     -0.00000
     11       5.3705     -0.00000
     12       5.3725     -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  15.782  -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  13.803  -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  15.782  -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
116.078 -61.999   0.000  -0.192  -0.000   0.000  -0.007   0.000
-61.999  33.115  -0.000   0.093   0.000  -0.000   0.005  -0.000
  0.000  -0.000   2.112  -0.000  -0.000  -0.327   0.000   0.000
 -0.192   0.093  -0.000   1.677   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
 -0.007   0.005   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      0.0014
    FORHF :  cpu time    266.1290: real time    268.1101
    FORNL :  cpu time      0.3690: real time      0.3744
    FORCOR:  cpu time      1.8661: real time      1.8773
    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 -.214E-06 0.158E+03   0.412E-13 0.247E-13 -.157E+03   -.192E-06 0.229E-06 -.113E+01
   -.875E-06 0.108E-05 0.542E+02   -.149E-12 -.875E-13 -.540E+02   0.870E-06 -.116E-05 -.248E+00
   -.295E-05 0.277E-05 -.541E+02   0.153E-12 0.932E-13 0.539E+02   0.303E-05 -.278E-05 0.230E+00
   0.141E-05 -.284E-05 -.158E+03   -.445E-13 -.255E-13 0.157E+03   -.141E-05 0.289E-05 0.115E+01
 -----------------------------------------------------------------------------------------------
   -.160E-05 0.117E-05 0.387E-02   0.721E-15 0.484E-14 0.000E+00   0.230E-05 -.814E-06 -.868E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000      0.018495
      1.42873      0.82488      2.33311        -0.000001     -0.000001     -0.007595
      2.85746      1.64976      4.58582         0.000001      0.000001     -0.003270
      0.00000      0.00000      6.91572         0.000001      0.000000     -0.007630
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.002643


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94613818 eV

  energy  without entropy=      -10.94437148  energy(sigma->0) =      -10.94554928
 
 d Force =-0.1493724E-05[-0.196E-04, 0.166E-04]  d Energy = 0.9471652E-05-0.110E-04
 d Force = 0.3854199E+00[ 0.385E+00, 0.385E+00]  d Ewald  = 0.3854199E+00-0.152E-08


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


    POTLOK:  cpu time      1.8690: real time      1.8803


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.332E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2698
 eigenvalue spectrum of G is  3.2698


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


    WAVPRE:  cpu time      0.0054: real time      0.1433
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0539: real time      0.0542
    POTLOK:  cpu time      1.8659: real time      1.8777
    EDDIAG:  cpu time    323.0191: real time    325.7209
    CHARGE:  cpu time      0.2014: real time      0.2031
 writing wavefunctions
     LOOP+:  cpu time   2543.8364: real time   2565.9705


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


    POTLOK:  cpu time      0.6444: real time      0.6502
    SETDIJ:  cpu time      1.2264: real time      1.2319
    TRIAL :  cpu time    322.9245: real time    325.6143
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    325.0070: real time    327.7105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5484743E-04  (-0.8171592E-04)
 number of electron      12.0000000 magnetization      -0.0000441
 augmentation part       -0.0005276 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.11069468
  -Hartree energ DENC   =      -526.24129253
  -exchange      EXHF   =        26.62718504
  -V(xc)+E(xc)   XCENC  =       -66.84824273
  PAW double counting   =     81244.10410322   -81163.34566451
  entropy T*S    EENTRO =        -0.00173825
  eigenvalues    EBANDS =       -35.26052809
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94607767 eV

  energy without entropy =      -10.94433941  energy(sigma->0) =      -10.94549825
  exchange ACFDT corr.  =        -0.00353601  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2163: real time      1.2217
    TRIAL :  cpu time    323.0807: real time    325.7676
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    325.1452: real time    327.8449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4789038E-04  (-0.1580171E-04)
 number of electron      12.0000000 magnetization      -0.0000434
 augmentation part       -0.0005269 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.11069468
  -Hartree energ DENC   =      -526.41044814
  -exchange      EXHF   =        26.62819859
  -V(xc)+E(xc)   XCENC  =       -66.84790590
  PAW double counting   =     81249.14638883   -81168.38799850
  entropy T*S    EENTRO =        -0.00171952
  eigenvalues    EBANDS =       -35.09275003
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612556 eV

  energy without entropy =      -10.94440604  energy(sigma->0) =      -10.94555239
  exchange ACFDT corr.  =        -0.00351529  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2166: real time      1.2226
    TRIAL :  cpu time    322.8869: real time    325.5672
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.2543: real time    324.9400
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    647.2064: real time    652.5857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2144647E-05  (-0.9963718E-05)
 number of electron      12.0000000 magnetization      -0.0000425
 augmentation part       -0.0005239 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       295.11069468
  -Hartree energ DENC   =      -526.52575706
  -exchange      EXHF   =        26.62909949
  -V(xc)+E(xc)   XCENC  =       -66.84764287
  PAW double counting   =     81254.88696878   -81174.12859913
  entropy T*S    EENTRO =        -0.00172067
  eigenvalues    EBANDS =       -34.97848557
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612770 eV

  energy without entropy =      -10.94440703  energy(sigma->0) =      -10.94555415
  exchange ACFDT corr.  =        -0.00349122  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8512


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4541       2 -70.3162       3 -70.3090       4 -70.4427
 
 
 
 E-fermi :   2.7032     XC(G=0):  -4.7622     alpha+bet : -8.1680

 Fermi energy:         2.7032222300

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4412      1.00000
      2     -10.0293      1.00000
      3      -8.0419      1.00000
      4      -5.1061      1.00000
      5      -1.8635      1.00000
      6       2.2498      1.00290
      7       4.5465     -0.00000
      8       6.5381     -0.00000
      9       6.7532     -0.00000
     10      10.8363      0.00000
     11      10.9163      0.00000
     12      15.4495      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2333      1.00000
      2      -9.8205      1.00000
      3      -7.8320      1.00000
      4      -4.8920      1.00000
      5      -1.6545      1.00000
      6       2.4525      1.03518
      7       4.7232     -0.00000
      8       6.7103     -0.00000
      9       6.9214     -0.00000
     10      10.9763      0.00000
     11      11.0320      0.00000
     12      12.5547      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2333      1.00000
      2      -9.8205      1.00000
      3      -7.8320      1.00000
      4      -4.8920      1.00000
      5      -1.6545      1.00000
      6       2.4525      1.03518
      7       4.7232     -0.00000
      8       6.7103     -0.00000
      9       6.9214     -0.00000
     10      10.9763      0.00000
     11      11.0320      0.00000
     12      12.5547      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2333      1.00000
      2      -9.8205      1.00000
      3      -7.8320      1.00000
      4      -4.8920      1.00000
      5      -1.6545      1.00000
      6       2.4525      1.03518
      7       4.7232     -0.00000
      8       6.7103     -0.00000
      9       6.9214     -0.00000
     10      10.9763      0.00000
     11      11.0320      0.00000
     12      12.5547      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.1939      1.00000
      3      -7.2022      1.00000
      4      -4.2511      1.00000
      5      -1.0296      1.00000
      6       3.0355     -0.02092
      7       5.2418     -0.00000
      8       7.1924     -0.00000
      9       7.3863     -0.00000
     10       9.0405      0.00000
     11      10.0531      0.00000
     12      11.4583      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.1939      1.00000
      3      -7.2022      1.00000
      4      -4.2511      1.00000
      5      -1.0296      1.00000
      6       3.0355     -0.02092
      7       5.2418     -0.00000
      8       7.1924     -0.00000
      9       7.3863     -0.00000
     10       9.0405      0.00000
     11      10.0531      0.00000
     12      11.4582      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.1939      1.00000
      3      -7.2022      1.00000
      4      -4.2511      1.00000
      5      -1.0296      1.00000
      6       3.0355     -0.02092
      7       5.2418     -0.00000
      8       7.1924     -0.00000
      9       7.3863     -0.00000
     10       9.0405      0.00000
     11      10.0531      0.00000
     12      11.4582      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5695      1.00000
      2      -8.1484      1.00000
      3      -6.1516      1.00000
      4      -3.1876      1.00000
      5      -0.0009      1.00000
      6       3.8579     -0.00000
      7       5.3463     -0.00000
      8       6.2487     -0.00000
      9       6.7301     -0.00000
     10       8.1015     -0.00000
     11       8.2445      0.00000
     12       8.6350      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5695      1.00000
      2      -8.1484      1.00000
      3      -6.1516      1.00000
      4      -3.1876      1.00000
      5      -0.0009      1.00000
      6       3.8579     -0.00000
      7       5.3463     -0.00000
      8       6.2487     -0.00000
      9       6.7301     -0.00000
     10       8.1015     -0.00000
     11       8.2445      0.00000
     12       8.6350      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5695      1.00000
      2      -8.1484      1.00000
      3      -6.1516      1.00000
      4      -3.1876      1.00000
      5      -0.0009      1.00000
      6       3.8579     -0.00000
      7       5.3463     -0.00000
      8       6.2487     -0.00000
      9       6.7301     -0.00000
     10       8.1015     -0.00000
     11       8.2445      0.00000
     12       8.6350      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1110      1.00000
      2      -6.6817      1.00000
      3      -4.6806      1.00000
      4      -1.7253      1.00000
      5       1.2111      1.00000
      6       2.1259      1.00013
      7       3.4459     -0.00000
      8       5.2391     -0.00000
      9       5.4934     -0.00000
     10       7.3988     -0.00000
     11       7.9535     -0.00000
     12       9.8652      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1110      1.00000
      2      -6.6817      1.00000
      3      -4.6806      1.00000
      4      -1.7253      1.00000
      5       1.2111      1.00000
      6       2.1259      1.00013
      7       3.4459     -0.00000
      8       5.2391     -0.00000
      9       5.4934     -0.00000
     10       7.3988     -0.00000
     11       7.9535     -0.00000
     12       9.9052      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1110      1.00000
      2      -6.6817      1.00000
      3      -4.6806      1.00000
      4      -1.7253      1.00000
      5       1.2111      1.00000
      6       2.1259      1.00013
      7       3.4459     -0.00000
      8       5.2391     -0.00000
      9       5.4934     -0.00000
     10       7.3988     -0.00000
     11       7.9535     -0.00000
     12      10.2173      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2308      1.00000
      2      -4.7936      1.00000
      3      -2.8102      1.00000
      4      -1.2748      1.00000
      5      -0.1769      1.00000
      6       0.7577      1.00000
      7       2.3751      1.02015
      8       3.4153     -0.00000
      9       5.1688     -0.00000
     10       7.0087     -0.00000
     11       7.9204     -0.00000
     12       9.6845      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2308      1.00000
      2      -4.7936      1.00000
      3      -2.8102      1.00000
      4      -1.2748      1.00000
      5      -0.1769      1.00000
      6       0.7577      1.00000
      7       2.3751      1.02015
      8       3.4153     -0.00000
      9       5.1688     -0.00000
     10       7.0087     -0.00000
     11       7.9204     -0.00000
     12       9.5275      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2308      1.00000
      2      -4.7936      1.00000
      3      -2.8102      1.00000
      4      -1.2748      1.00000
      5      -0.1769      1.00000
      6       0.7577      1.00000
      7       2.3751      1.02015
      8       3.4153     -0.00000
      9       5.1688     -0.00000
     10       7.0087     -0.00000
     11       7.9204     -0.00000
     12       9.4011      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9471      1.00000
      2      -3.9130      1.00000
      3      -2.5478      1.00000
      4      -2.4912      1.00000
      5      -0.8367      1.00000
      6       0.0305      1.00000
      7       2.4605      1.03545
      8       2.8564      0.02884
      9       5.2881     -0.00000
     10       5.7582     -0.00000
     11       8.6118      0.00000
     12       9.1072      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9471      1.00000
      2      -3.9130      1.00000
      3      -2.5478      1.00000
      4      -2.4912      1.00000
      5      -0.8367      1.00000
      6       0.0305      1.00000
      7       2.4605      1.03545
      8       2.8564      0.02884
      9       5.2881     -0.00000
     10       5.7582     -0.00000
     11       8.6118      0.00000
     12       9.1202      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9471      1.00000
      2      -3.9130      1.00000
      3      -2.5478      1.00000
      4      -2.4912      1.00000
      5      -0.8367      1.00000
      6       0.0305      1.00000
      7       2.4605      1.03545
      8       2.8564      0.02884
      9       5.2881     -0.00000
     10       5.7582     -0.00000
     11       8.6118      0.00000
     12       9.1004      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8175      1.00000
      2      -9.4028      1.00000
      3      -7.4122      1.00000
      4      -4.4645      1.00000
      5      -1.2375      1.00000
      6       2.8457      0.04094
      7       5.0719     -0.00000
      8       7.0466     -0.00000
      9       7.2447     -0.00000
     10      10.6769      0.00000
     11      10.7390      0.00000
     12      11.4265      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8175      1.00000
      2      -9.4028      1.00000
      3      -7.4122      1.00000
      4      -4.4645      1.00000
      5      -1.2375      1.00000
      6       2.8457      0.04094
      7       5.0719     -0.00000
      8       7.0466     -0.00000
      9       7.2447     -0.00000
     10      10.6769      0.00000
     11      10.7391      0.00000
     12      11.4278      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8175      1.00000
      2      -9.4028      1.00000
      3      -7.4122      1.00000
      4      -4.4645      1.00000
      5      -1.2375      1.00000
      6       2.8457      0.04094
      7       5.0719     -0.00000
      8       7.0466     -0.00000
      9       7.2447     -0.00000
     10      10.6769      0.00000
     11      10.7391      0.00000
     12      11.4252      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9856      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1706      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9856      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1706      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9856      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1706      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9856      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1706      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9856      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1706      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9856      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1706      0.00000
     11       8.5203      0.00000
     12       9.5032      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7951      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9455      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7951      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9455      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7951      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9455      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7951      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9455      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7951      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9455      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7951      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9455      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7610      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7261      0.42164
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3408      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7610      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7261      0.42164
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3417      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7610      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7261      0.42164
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3418      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7610      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7261      0.42164
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3418      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7610      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7261      0.42164
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3417      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7610      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7261      0.42164
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3418      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9752      1.00000
      2      -3.5399      1.00000
      3      -2.4758      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9752      1.00000
      2      -3.5399      1.00000
      3      -2.4758      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9752      1.00000
      2      -3.5399      1.00000
      3      -2.4758      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9752      1.00000
      2      -3.5399      1.00000
      3      -2.4758      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9752      1.00000
      2      -3.5399      1.00000
      3      -2.4758      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9752      1.00000
      2      -3.5399      1.00000
      3      -2.4758      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9448      1.00000
      2      -7.5202      1.00000
      3      -5.5208      1.00000
      4      -2.5530      1.00000
      5       0.6081      1.00000
      6       4.3253     -0.00000
      7       5.6697     -0.00000
      8       6.1277     -0.00000
      9       6.8390     -0.00000
     10       7.1662     -0.00000
     11       7.3123     -0.00000
     12       8.7127      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9448      1.00000
      2      -7.5202      1.00000
      3      -5.5208      1.00000
      4      -2.5530      1.00000
      5       0.6081      1.00000
      6       4.3253     -0.00000
      7       5.6697     -0.00000
      8       6.1277     -0.00000
      9       6.8390     -0.00000
     10       7.1662     -0.00000
     11       7.3123     -0.00000
     12       8.7127      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9448      1.00000
      2      -7.5202      1.00000
      3      -5.5208      1.00000
      4      -2.5530      1.00000
      5       0.6081      1.00000
      6       4.3253     -0.00000
      7       5.6697     -0.00000
      8       6.1277     -0.00000
      9       6.8390     -0.00000
     10       7.1662     -0.00000
     11       7.3123     -0.00000
     12       8.7127      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4850      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7932      1.00000
      6       2.7124      0.50188
      7       4.0157     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4850      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7932      1.00000
      6       2.7124      0.50188
      7       4.0157     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4850      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7932      1.00000
      6       2.7124      0.50188
      7       4.0157     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4850      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7932      1.00000
      6       2.7124      0.50188
      7       4.0157     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4850      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7932      1.00000
      6       2.7124      0.50188
      7       4.0157     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4850      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7932      1.00000
      6       2.7124      0.50188
      7       4.0157     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6032      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6592      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03062
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6520     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6032      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6592      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03062
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6523     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6032      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6592      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03062
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6525     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6032      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6592      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03062
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6525     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6032      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6592      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03062
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6522     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6032      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6592      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03062
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6525     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3229      1.00000
      2      -3.2834      1.00000
      3      -1.9157      1.00000
      4      -1.8778      1.00000
      5      -0.2383      1.00000
      6       0.6514      1.00000
      7       2.9442     -0.03524
      8       3.1759     -0.00250
      9       4.2853     -0.00000
     10       5.6108     -0.00000
     11       6.0035     -0.00000
     12       6.4964     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3229      1.00000
      2      -3.2834      1.00000
      3      -1.9157      1.00000
      4      -1.8778      1.00000
      5      -0.2383      1.00000
      6       0.6514      1.00000
      7       2.9442     -0.03524
      8       3.1759     -0.00250
      9       4.2853     -0.00000
     10       5.6108     -0.00000
     11       6.0035     -0.00000
     12       6.4964     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3229      1.00000
      2      -3.2834      1.00000
      3      -1.9157      1.00000
      4      -1.8778      1.00000
      5      -0.2383      1.00000
      6       0.6514      1.00000
      7       2.9442     -0.03524
      8       3.1759     -0.00250
      9       4.2853     -0.00000
     10       5.6108     -0.00000
     11       6.0035     -0.00000
     12       6.4964     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8126      1.00000
      2      -4.3729      1.00000
      3      -2.3856      1.00000
      4       0.3833      1.00000
      5       1.5053      1.00000
      6       1.7959      1.00000
      7       2.9796     -0.03300
      8       3.2746     -0.00024
      9       4.0522     -0.00000
     10       4.7842     -0.00000
     11       5.6210     -0.00000
     12       7.3993     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8126      1.00000
      2      -4.3729      1.00000
      3      -2.3856      1.00000
      4       0.3833      1.00000
      5       1.5053      1.00000
      6       1.7959      1.00000
      7       2.9796     -0.03300
      8       3.2746     -0.00024
      9       4.0522     -0.00000
     10       4.7842     -0.00000
     11       5.6210     -0.00000
     12       7.3993     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8126      1.00000
      2      -4.3729      1.00000
      3      -2.3856      1.00000
      4       0.3833      1.00000
      5       1.5053      1.00000
      6       1.7959      1.00000
      7       2.9796     -0.03300
      8       3.2746     -0.00024
      9       4.0522     -0.00000
     10       4.7842     -0.00000
     11       5.6210     -0.00000
     12       7.3993     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4786      1.00000
      5       0.2846      1.00000
      6       1.1654      1.00000
      7       2.1181      1.00013
      8       2.2872      1.00561
      9       3.5758     -0.00000
     10       4.8087     -0.00000
     11       5.5457     -0.00000
     12       5.7950     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4786      1.00000
      5       0.2846      1.00000
      6       1.1654      1.00000
      7       2.1181      1.00013
      8       2.2872      1.00561
      9       3.5758     -0.00000
     10       4.8087     -0.00000
     11       5.5457     -0.00000
     12       5.7950     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4786      1.00000
      5       0.2846      1.00000
      6       1.1654      1.00000
      7       2.1181      1.00013
      8       2.2872      1.00561
      9       3.5758     -0.00000
     10       4.8087     -0.00000
     11       5.5457     -0.00000
     12       5.7950     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4786      1.00000
      5       0.2846      1.00000
      6       1.1654      1.00000
      7       2.1181      1.00013
      8       2.2872      1.00561
      9       3.5758     -0.00000
     10       4.8087     -0.00000
     11       5.5457     -0.00000
     12       5.7950     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4786      1.00000
      5       0.2846      1.00000
      6       1.1654      1.00000
      7       2.1181      1.00013
      8       2.2872      1.00561
      9       3.5758     -0.00000
     10       4.8087     -0.00000
     11       5.5457     -0.00000
     12       5.7950     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4786      1.00000
      5       0.2846      1.00000
      6       1.1654      1.00000
      7       2.1181      1.00013
      8       2.2872      1.00561
      9       3.5758     -0.00000
     10       4.8087     -0.00000
     11       5.5457     -0.00000
     12       5.7950     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4811      1.00000
      2      -1.4095      1.00000
      3      -1.4087      1.00000
      4      -0.1004      1.00000
      5      -0.1003      1.00000
      6      -0.0480      1.00000
      7       1.6453      1.00000
      8       1.6509      1.00000
      9       3.1377     -0.00477
     10       4.9616     -0.00000
     11       5.3754     -0.00000
     12       5.3805     -0.00000
 Fermi energy:         2.7032222300

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4412      1.00000
      2     -10.0293      1.00000
      3      -8.0419      1.00000
      4      -5.1062      1.00000
      5      -1.8636      1.00000
      6       2.2498      1.00290
      7       4.5465     -0.00000
      8       6.5381     -0.00000
      9       6.7532     -0.00000
     10      10.8363      0.00000
     11      10.9163      0.00000
     12      15.4475      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2333      1.00000
      2      -9.8205      1.00000
      3      -7.8320      1.00000
      4      -4.8920      1.00000
      5      -1.6545      1.00000
      6       2.4525      1.03518
      7       4.7232     -0.00000
      8       6.7103     -0.00000
      9       6.9214     -0.00000
     10      10.9763      0.00000
     11      11.0320      0.00000
     12      12.5547      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2333      1.00000
      2      -9.8205      1.00000
      3      -7.8320      1.00000
      4      -4.8920      1.00000
      5      -1.6545      1.00000
      6       2.4525      1.03518
      7       4.7232     -0.00000
      8       6.7103     -0.00000
      9       6.9214     -0.00000
     10      10.9763      0.00000
     11      11.0320      0.00000
     12      12.5547      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2333      1.00000
      2      -9.8205      1.00000
      3      -7.8320      1.00000
      4      -4.8920      1.00000
      5      -1.6545      1.00000
      6       2.4525      1.03518
      7       4.7232     -0.00000
      8       6.7103     -0.00000
      9       6.9214     -0.00000
     10      10.9763      0.00000
     11      11.0320      0.00000
     12      12.5547      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.1939      1.00000
      3      -7.2022      1.00000
      4      -4.2511      1.00000
      5      -1.0297      1.00000
      6       3.0354     -0.02093
      7       5.2418     -0.00000
      8       7.1924     -0.00000
      9       7.3862     -0.00000
     10       9.0404      0.00000
     11      10.0531      0.00000
     12      11.4582      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.1939      1.00000
      3      -7.2022      1.00000
      4      -4.2511      1.00000
      5      -1.0297      1.00000
      6       3.0354     -0.02093
      7       5.2418     -0.00000
      8       7.1924     -0.00000
      9       7.3862     -0.00000
     10       9.0404      0.00000
     11      10.0531      0.00000
     12      11.4582      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.1939      1.00000
      3      -7.2022      1.00000
      4      -4.2511      1.00000
      5      -1.0297      1.00000
      6       3.0354     -0.02093
      7       5.2418     -0.00000
      8       7.1924     -0.00000
      9       7.3862     -0.00000
     10       9.0404      0.00000
     11      10.0531      0.00000
     12      11.4582      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5695      1.00000
      2      -8.1484      1.00000
      3      -6.1517      1.00000
      4      -3.1876      1.00000
      5      -0.0009      1.00000
      6       3.8579     -0.00000
      7       5.3463     -0.00000
      8       6.2486     -0.00000
      9       6.7301     -0.00000
     10       8.1015     -0.00000
     11       8.2444      0.00000
     12       8.6350      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5695      1.00000
      2      -8.1484      1.00000
      3      -6.1517      1.00000
      4      -3.1876      1.00000
      5      -0.0009      1.00000
      6       3.8579     -0.00000
      7       5.3463     -0.00000
      8       6.2486     -0.00000
      9       6.7301     -0.00000
     10       8.1015     -0.00000
     11       8.2444      0.00000
     12       8.6350      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5695      1.00000
      2      -8.1484      1.00000
      3      -6.1517      1.00000
      4      -3.1876      1.00000
      5      -0.0009      1.00000
      6       3.8579     -0.00000
      7       5.3463     -0.00000
      8       6.2486     -0.00000
      9       6.7301     -0.00000
     10       8.1015     -0.00000
     11       8.2444      0.00000
     12       8.6350      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1110      1.00000
      2      -6.6818      1.00000
      3      -4.6806      1.00000
      4      -1.7253      1.00000
      5       1.2110      1.00000
      6       2.1258      1.00013
      7       3.4458     -0.00000
      8       5.2391     -0.00000
      9       5.4933     -0.00000
     10       7.3988     -0.00000
     11       7.9535     -0.00000
     12       9.6173      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1110      1.00000
      2      -6.6818      1.00000
      3      -4.6806      1.00000
      4      -1.7253      1.00000
      5       1.2110      1.00000
      6       2.1258      1.00013
      7       3.4458     -0.00000
      8       5.2391     -0.00000
      9       5.4933     -0.00000
     10       7.3988     -0.00000
     11       7.9535     -0.00000
     12       9.8875      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1110      1.00000
      2      -6.6818      1.00000
      3      -4.6806      1.00000
      4      -1.7253      1.00000
      5       1.2110      1.00000
      6       2.1258      1.00013
      7       3.4458     -0.00000
      8       5.2391     -0.00000
      9       5.4933     -0.00000
     10       7.3988     -0.00000
     11       7.9535     -0.00000
     12       9.3430      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2308      1.00000
      2      -4.7936      1.00000
      3      -2.8102      1.00000
      4      -1.2748      1.00000
      5      -0.1769      1.00000
      6       0.7577      1.00000
      7       2.3750      1.02014
      8       3.4152     -0.00000
      9       5.1687     -0.00000
     10       7.0087     -0.00000
     11       7.9203     -0.00000
     12       9.5119      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2308      1.00000
      2      -4.7936      1.00000
      3      -2.8102      1.00000
      4      -1.2748      1.00000
      5      -0.1769      1.00000
      6       0.7577      1.00000
      7       2.3750      1.02014
      8       3.4152     -0.00000
      9       5.1687     -0.00000
     10       7.0087     -0.00000
     11       7.9203     -0.00000
     12       9.0954      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2308      1.00000
      2      -4.7936      1.00000
      3      -2.8102      1.00000
      4      -1.2748      1.00000
      5      -0.1769      1.00000
      6       0.7577      1.00000
      7       2.3750      1.02014
      8       3.4152     -0.00000
      9       5.1687     -0.00000
     10       7.0087     -0.00000
     11       7.9203     -0.00000
     12       9.4564      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9471      1.00000
      2      -3.9130      1.00000
      3      -2.5478      1.00000
      4      -2.4912      1.00000
      5      -0.8367      1.00000
      6       0.0304      1.00000
      7       2.4604      1.03545
      8       2.8564      0.02888
      9       5.2880     -0.00000
     10       5.7581     -0.00000
     11       8.6118      0.00000
     12       9.1008      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9471      1.00000
      2      -3.9130      1.00000
      3      -2.5478      1.00000
      4      -2.4912      1.00000
      5      -0.8367      1.00000
      6       0.0304      1.00000
      7       2.4604      1.03545
      8       2.8564      0.02888
      9       5.2880     -0.00000
     10       5.7581     -0.00000
     11       8.6118      0.00000
     12       9.1009      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9471      1.00000
      2      -3.9130      1.00000
      3      -2.5478      1.00000
      4      -2.4912      1.00000
      5      -0.8367      1.00000
      6       0.0304      1.00000
      7       2.4604      1.03545
      8       2.8564      0.02888
      9       5.2880     -0.00000
     10       5.7581     -0.00000
     11       8.6118      0.00000
     12       9.1003      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8175      1.00000
      2      -9.4028      1.00000
      3      -7.4122      1.00000
      4      -4.4646      1.00000
      5      -1.2375      1.00000
      6       2.8456      0.04099
      7       5.0719     -0.00000
      8       7.0466     -0.00000
      9       7.2447     -0.00000
     10      10.6769      0.00000
     11      10.7390      0.00000
     12      11.4279      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8175      1.00000
      2      -9.4028      1.00000
      3      -7.4122      1.00000
      4      -4.4646      1.00000
      5      -1.2375      1.00000
      6       2.8456      0.04099
      7       5.0719     -0.00000
      8       7.0466     -0.00000
      9       7.2447     -0.00000
     10      10.6769      0.00000
     11      10.7390      0.00000
     12      11.4268      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8175      1.00000
      2      -9.4028      1.00000
      3      -7.4122      1.00000
      4      -4.4646      1.00000
      5      -1.2375      1.00000
      6       2.8456      0.04099
      7       5.0719     -0.00000
      8       7.0466     -0.00000
      9       7.2447     -0.00000
     10      10.6769      0.00000
     11      10.7390      0.00000
     12      11.4295      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9857      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1705      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9857      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1705      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9857      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1705      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9857      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1705      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9857      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1705      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9857      1.00000
      2      -8.5668      1.00000
      3      -6.5720      1.00000
      4      -3.6121      1.00000
      5      -0.4091      1.00000
      6       3.5801     -0.00000
      7       5.7227     -0.00000
      8       7.1016     -0.00000
      9       7.7444     -0.00000
     10       8.1705      0.00000
     11       8.5203      0.00000
     12       9.5029      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7950      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9451      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7950      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9451      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7950      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9451      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7950      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9451      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7950      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9451      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.3107      1.00000
      3      -5.3107      1.00000
      4      -2.3440      1.00000
      5       0.7950      1.00000
      6       3.5860     -0.00000
      7       4.7770     -0.00000
      8       5.3704     -0.00000
      9       6.7265     -0.00000
     10       7.0814     -0.00000
     11       8.1523     -0.00000
     12       8.9451      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7611      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7260      0.42192
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3262      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7611      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7260      0.42192
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3262      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7611      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7260      0.42192
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3262      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7611      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7260      0.42192
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3263      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7611      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7260      0.42192
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3263      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0672      1.00000
      2      -5.6324      1.00000
      3      -3.6338      1.00000
      4      -0.7611      1.00000
      5       0.4552      1.00000
      6       1.9141      1.00000
      7       2.7260      0.42192
      8       3.9431     -0.00000
      9       6.1097     -0.00000
     10       6.7011     -0.00000
     11       7.5878     -0.00000
     12       8.3262      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9753      1.00000
      2      -3.5399      1.00000
      3      -2.4759      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9753      1.00000
      2      -3.5399      1.00000
      3      -2.4759      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9753      1.00000
      2      -3.5399      1.00000
      3      -2.4759      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9753      1.00000
      2      -3.5399      1.00000
      3      -2.4759      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9753      1.00000
      2      -3.5399      1.00000
      3      -2.4759      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9753      1.00000
      2      -3.5399      1.00000
      3      -2.4759      1.00000
      4      -1.6827      1.00000
      5      -0.9346      1.00000
      6       0.9816      1.00000
      7       1.7839      1.00000
      8       3.9943     -0.00000
      9       4.5422     -0.00000
     10       6.7249     -0.00000
     11       7.1416     -0.00000
     12       8.0983     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9448      1.00000
      2      -7.5202      1.00000
      3      -5.5209      1.00000
      4      -2.5531      1.00000
      5       0.6080      1.00000
      6       4.3252     -0.00000
      7       5.6697     -0.00000
      8       6.1277     -0.00000
      9       6.8390     -0.00000
     10       7.1662     -0.00000
     11       7.3123     -0.00000
     12       8.7127      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9448      1.00000
      2      -7.5202      1.00000
      3      -5.5209      1.00000
      4      -2.5531      1.00000
      5       0.6080      1.00000
      6       4.3252     -0.00000
      7       5.6697     -0.00000
      8       6.1277     -0.00000
      9       6.8390     -0.00000
     10       7.1662     -0.00000
     11       7.3123     -0.00000
     12       8.7127      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9448      1.00000
      2      -7.5202      1.00000
      3      -5.5209      1.00000
      4      -2.5531      1.00000
      5       0.6080      1.00000
      6       4.3252     -0.00000
      7       5.6697     -0.00000
      8       6.1277     -0.00000
      9       6.8390     -0.00000
     10       7.1662     -0.00000
     11       7.3123     -0.00000
     12       8.7127      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4851      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7931      1.00000
      6       2.7123      0.50208
      7       4.0156     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4851      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7931      1.00000
      6       2.7123      0.50208
      7       4.0156     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4851      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7931      1.00000
      6       2.7123      0.50208
      7       4.0156     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4851      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7931      1.00000
      6       2.7123      0.50208
      7       4.0156     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4851      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7931      1.00000
      6       2.7123      0.50208
      7       4.0156     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4851      1.00000
      2      -6.0521      1.00000
      3      -4.0507      1.00000
      4      -1.1047      1.00000
      5       1.7931      1.00000
      6       2.7123      0.50208
      7       4.0156     -0.00000
      8       4.7487     -0.00000
      9       5.6689     -0.00000
     10       5.9972     -0.00000
     11       6.6789     -0.00000
     12       7.7940     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6033      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6593      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03061
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6517     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6033      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6593      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03061
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6517     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6033      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6593      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03061
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6514     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6033      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6593      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03061
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6515     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6033      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6593      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03061
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6514     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6033      1.00000
      2      -4.1639      1.00000
      3      -2.1878      1.00000
      4      -0.6593      1.00000
      5       0.4225      1.00000
      6       1.3518      1.00000
      7       2.9207     -0.03061
      8       3.7605     -0.00000
      9       4.4376     -0.00000
     10       5.4442     -0.00000
     11       6.2309     -0.00000
     12       7.6516     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3229      1.00000
      2      -3.2835      1.00000
      3      -1.9157      1.00000
      4      -1.8778      1.00000
      5      -0.2383      1.00000
      6       0.6514      1.00000
      7       2.9442     -0.03524
      8       3.1759     -0.00250
      9       4.2853     -0.00000
     10       5.6108     -0.00000
     11       6.0035     -0.00000
     12       6.4964     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3229      1.00000
      2      -3.2835      1.00000
      3      -1.9157      1.00000
      4      -1.8778      1.00000
      5      -0.2383      1.00000
      6       0.6514      1.00000
      7       2.9442     -0.03524
      8       3.1759     -0.00250
      9       4.2853     -0.00000
     10       5.6108     -0.00000
     11       6.0035     -0.00000
     12       6.4964     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3229      1.00000
      2      -3.2835      1.00000
      3      -1.9157      1.00000
      4      -1.8778      1.00000
      5      -0.2383      1.00000
      6       0.6514      1.00000
      7       2.9442     -0.03524
      8       3.1759     -0.00250
      9       4.2853     -0.00000
     10       5.6108     -0.00000
     11       6.0035     -0.00000
     12       6.4964     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8127      1.00000
      2      -4.3729      1.00000
      3      -2.3856      1.00000
      4       0.3832      1.00000
      5       1.5053      1.00000
      6       1.7959      1.00000
      7       2.9796     -0.03300
      8       3.2745     -0.00024
      9       4.0522     -0.00000
     10       4.7842     -0.00000
     11       5.6210     -0.00000
     12       7.3993     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8127      1.00000
      2      -4.3729      1.00000
      3      -2.3856      1.00000
      4       0.3832      1.00000
      5       1.5053      1.00000
      6       1.7959      1.00000
      7       2.9796     -0.03300
      8       3.2745     -0.00024
      9       4.0522     -0.00000
     10       4.7842     -0.00000
     11       5.6210     -0.00000
     12       7.3993     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8127      1.00000
      2      -4.3729      1.00000
      3      -2.3856      1.00000
      4       0.3832      1.00000
      5       1.5053      1.00000
      6       1.7959      1.00000
      7       2.9796     -0.03300
      8       3.2745     -0.00024
      9       4.0522     -0.00000
     10       4.7842     -0.00000
     11       5.6210     -0.00000
     12       7.3993     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4787      1.00000
      5       0.2846      1.00000
      6       1.1653      1.00000
      7       2.1180      1.00013
      8       2.2872      1.00561
      9       3.5757     -0.00000
     10       4.8087     -0.00000
     11       5.5456     -0.00000
     12       5.7949     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4787      1.00000
      5       0.2846      1.00000
      6       1.1653      1.00000
      7       2.1180      1.00013
      8       2.2872      1.00561
      9       3.5757     -0.00000
     10       4.8087     -0.00000
     11       5.5456     -0.00000
     12       5.7949     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4787      1.00000
      5       0.2846      1.00000
      6       1.1653      1.00000
      7       2.1180      1.00013
      8       2.2872      1.00561
      9       3.5757     -0.00000
     10       4.8087     -0.00000
     11       5.5456     -0.00000
     12       5.7949     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4787      1.00000
      5       0.2846      1.00000
      6       1.1653      1.00000
      7       2.1180      1.00013
      8       2.2872      1.00561
      9       3.5757     -0.00000
     10       4.8087     -0.00000
     11       5.5456     -0.00000
     12       5.7949     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4787      1.00000
      5       0.2846      1.00000
      6       1.1653      1.00000
      7       2.1180      1.00013
      8       2.2872      1.00561
      9       3.5757     -0.00000
     10       4.8087     -0.00000
     11       5.5456     -0.00000
     12       5.7949     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7199      1.00000
      2      -2.2895      1.00000
      3      -1.2311      1.00000
      4      -0.4787      1.00000
      5       0.2846      1.00000
      6       1.1653      1.00000
      7       2.1180      1.00013
      8       2.2872      1.00561
      9       3.5757     -0.00000
     10       4.8087     -0.00000
     11       5.5456     -0.00000
     12       5.7949     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4811      1.00000
      2      -1.4095      1.00000
      3      -1.4088      1.00000
      4      -0.1005      1.00000
      5      -0.1004      1.00000
      6      -0.0480      1.00000
      7       1.6453      1.00000
      8       1.6509      1.00000
      9       3.1377     -0.00477
     10       4.9615     -0.00000
     11       5.3754     -0.00000
     12       5.3805     -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  -0.012  -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  -0.012   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  13.803   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.803  23.558   0.000  -0.004  -0.000   0.000  -0.012  -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  -0.012   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
116.079 -61.999  -0.000  -0.193   0.000   0.000  -0.007  -0.000
-61.999  33.115   0.000   0.094  -0.000  -0.000   0.005   0.000
 -0.000   0.000   2.112  -0.000  -0.000  -0.327   0.000   0.000
 -0.193   0.094  -0.000   1.677   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
 -0.007   0.005   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      0.0014
    FORHF :  cpu time    265.8583: real time    267.8459
    FORNL :  cpu time      0.3675: real time      0.3727
    FORCOR:  cpu time      1.8677: real time      1.8789
    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
 -----------------------------------------------------------------------------------------------
   0.110E-05 -.100E-05 0.158E+03   0.411E-13 0.247E-13 -.157E+03   -.557E-06 0.584E-06 -.113E+01
   -.833E-06 0.399E-05 0.542E+02   -.150E-12 -.871E-13 -.540E+02   0.802E-06 -.428E-05 -.252E+00
   -.284E-06 0.797E-06 -.541E+02   0.157E-12 0.926E-13 0.539E+02   0.674E-06 -.534E-06 0.243E+00
   -.169E-05 -.412E-05 -.158E+03   -.472E-13 -.255E-13 0.157E+03   0.252E-05 0.465E-05 0.118E+01
 -----------------------------------------------------------------------------------------------
   -.321E-05 -.115E-05 -.256E-01   0.721E-15 0.484E-14 0.000E+00   0.344E-05 0.420E-06 0.355E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000001      0.023862
      1.42873      0.82488      2.33311        -0.000001     -0.000000     -0.006616
      2.85746      1.64976      4.58520         0.000001      0.000001     -0.005355
      0.00000      0.00000      6.91460        -0.000000      0.000000     -0.011891
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.011817


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94612770 eV

  energy  without entropy=      -10.94440703  energy(sigma->0) =      -10.94555415
 
 d Force = 0.1356667E-04[ 0.166E-04, 0.105E-04]  d Energy =-0.1047591E-04 0.240E-04
 d Force =-0.2089299E+00[-0.209E+00,-0.209E+00]  d Ewald  =-0.2089299E+00 0.189E-09


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


    POTLOK:  cpu time      1.8623: real time      1.8739


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.820E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.5708
 eigenvalue spectrum of G is  5.5708


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


    WAVPRE:  cpu time      0.0054: real time      0.1297
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0543: real time      0.0546
    POTLOK:  cpu time      1.8623: real time      1.8741
    EDDIAG:  cpu time    321.9853: real time    324.6932
    CHARGE:  cpu time      0.2014: real time      0.2031
 writing wavefunctions
     LOOP+:  cpu time   1892.1522: real time   1909.1935


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


    POTLOK:  cpu time      0.6459: real time      0.6518
    SETDIJ:  cpu time      1.2167: real time      1.2221
    TRIAL :  cpu time    322.9236: real time    325.6118
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    324.9983: real time    327.7004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3093605E-03  (-0.3309557E-03)
 number of electron      12.0000000 magnetization      -0.0000364
 augmentation part       -0.0005450 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.53711524
  -Hartree energ DENC   =      -525.53508981
  -exchange      EXHF   =        26.62297544
  -V(xc)+E(xc)   XCENC  =       -66.84966633
  PAW double counting   =     81231.72615859   -81150.96738702
  entropy T*S    EENTRO =        -0.00189295
  eigenvalues    EBANDS =       -35.38740751
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94581620 eV

  energy without entropy =      -10.94392325  energy(sigma->0) =      -10.94518522
  exchange ACFDT corr.  =        -0.00370597  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6488
    SETDIJ:  cpu time      1.2168: real time      1.2223
    TRIAL :  cpu time    323.1694: real time    325.8565
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2024: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    325.2344: real time    327.9354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1991616E-03  (-0.8707896E-04)
 number of electron      12.0000000 magnetization      -0.0000358
 augmentation part       -0.0005478 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.53711524
  -Hartree energ DENC   =      -525.82922890
  -exchange      EXHF   =        26.62424493
  -V(xc)+E(xc)   XCENC  =       -66.84922283
  PAW double counting   =     81236.70849886   -81155.94979038
  entropy T*S    EENTRO =        -0.00185285
  eigenvalues    EBANDS =       -35.09517249
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94601536 eV

  energy without entropy =      -10.94416251  energy(sigma->0) =      -10.94539774
  exchange ACFDT corr.  =        -0.00366085  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2172: real time      1.2228
    TRIAL :  cpu time    323.3744: real time    326.0675
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    325.4386: real time    328.1449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3177741E-04  (-0.6132916E-04)
 number of electron      12.0000000 magnetization      -0.0000351
 augmentation part       -0.0005471 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.53711524
  -Hartree energ DENC   =      -526.01816681
  -exchange      EXHF   =        26.62503631
  -V(xc)+E(xc)   XCENC  =       -66.84892681
  PAW double counting   =     81241.56599281   -81160.80733331
  entropy T*S    EENTRO =        -0.00184993
  eigenvalues    EBANDS =       -34.90734487
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94604714 eV

  energy without entropy =      -10.94419721  energy(sigma->0) =      -10.94543049
  exchange ACFDT corr.  =        -0.00361477  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2166: real time      1.2221
    TRIAL :  cpu time    323.1846: real time    325.8740
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2024: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    325.2493: real time    327.9517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4380113E-04  (-0.4864084E-04)
 number of electron      12.0000000 magnetization      -0.0000343
 augmentation part       -0.0005439 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.53711524
  -Hartree energ DENC   =      -525.98558072
  -exchange      EXHF   =        26.62483070
  -V(xc)+E(xc)   XCENC  =       -66.84895920
  PAW double counting   =     81245.39070696   -81164.63205362
  entropy T*S    EENTRO =        -0.00186263
  eigenvalues    EBANDS =       -34.93973354
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94609094 eV

  energy without entropy =      -10.94422831  energy(sigma->0) =      -10.94547006
  exchange ACFDT corr.  =        -0.00361276  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2205: real time      1.2261
    TRIAL :  cpu time    323.0538: real time    325.7442
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    325.1216: real time    327.8251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2653072E-04  (-0.9540701E-05)
 number of electron      12.0000000 magnetization      -0.0000335
 augmentation part       -0.0005408 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.53711524
  -Hartree energ DENC   =      -525.87165288
  -exchange      EXHF   =        26.62427215
  -V(xc)+E(xc)   XCENC  =       -66.84911294
  PAW double counting   =     81249.76124014   -81169.00256774
  entropy T*S    EENTRO =        -0.00186709
  eigenvalues    EBANDS =       -35.05298198
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94611747 eV

  energy without entropy =      -10.94425038  energy(sigma->0) =      -10.94549511
  exchange ACFDT corr.  =        -0.00362554  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2162: real time      1.2214
    TRIAL :  cpu time    323.0280: real time    325.6955
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    322.5917: real time    325.2798
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    647.6845: real time    653.0528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2614412E-05  (-0.8847160E-05)
 number of electron      12.0000000 magnetization      -0.0000327
 augmentation part       -0.0005382 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.53711524
  -Hartree energ DENC   =      -525.82728798
  -exchange      EXHF   =        26.62428077
  -V(xc)+E(xc)   XCENC  =       -66.84915520
  PAW double counting   =     81255.30780966   -81174.54912250
  entropy T*S    EENTRO =        -0.00186047
  eigenvalues    EBANDS =       -35.09712851
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612008 eV

  energy without entropy =      -10.94425961  energy(sigma->0) =      -10.94549993
  exchange ACFDT corr.  =        -0.00363022  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1332


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4433       2 -70.3396       3 -70.3413       4 -70.4459
 
 
 
 E-fermi :   2.7056     XC(G=0):  -4.7628     alpha+bet : -8.1680

 Fermi energy:         2.7055753460

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4579      1.00000
      2     -10.0362      1.00000
      3      -8.0481      1.00000
      4      -5.1157      1.00000
      5      -1.8713      1.00000
      6       2.2414      1.00262
      7       4.5528     -0.00000
      8       6.5442     -0.00000
      9       6.7561     -0.00000
     10      10.8401      0.00000
     11      10.9166      0.00000
     12      15.4314      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2501      1.00000
      2      -9.8274      1.00000
      3      -7.8382      1.00000
      4      -4.9016      1.00000
      5      -1.6622      1.00000
      6       2.4443      1.03479
      7       4.7296     -0.00000
      8       6.7164     -0.00000
      9       6.9243     -0.00000
     10      10.9794      0.00000
     11      11.0326      0.00000
     12      12.5376      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2501      1.00000
      2      -9.8274      1.00000
      3      -7.8382      1.00000
      4      -4.9016      1.00000
      5      -1.6622      1.00000
      6       2.4443      1.03479
      7       4.7296     -0.00000
      8       6.7164     -0.00000
      9       6.9243     -0.00000
     10      10.9794      0.00000
     11      11.0326      0.00000
     12      12.5376      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2501      1.00000
      2      -9.8274      1.00000
      3      -7.8382      1.00000
      4      -4.9016      1.00000
      5      -1.6622      1.00000
      6       2.4443      1.03479
      7       4.7296     -0.00000
      8       6.7164     -0.00000
      9       6.9243     -0.00000
     10      10.9794      0.00000
     11      11.0326      0.00000
     12      12.5376      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6263      1.00000
      2      -9.2009      1.00000
      3      -7.2084      1.00000
      4      -4.2607      1.00000
      5      -1.0373      1.00000
      6       3.0275     -0.02206
      7       5.2481     -0.00000
      8       7.1978     -0.00000
      9       7.3890     -0.00000
     10       9.0254      0.00000
     11      10.0462      0.00000
     12      11.4556      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6263      1.00000
      2      -9.2009      1.00000
      3      -7.2084      1.00000
      4      -4.2607      1.00000
      5      -1.0373      1.00000
      6       3.0275     -0.02206
      7       5.2481     -0.00000
      8       7.1978     -0.00000
      9       7.3890     -0.00000
     10       9.0254      0.00000
     11      10.0462      0.00000
     12      11.4555      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6263      1.00000
      2      -9.2009      1.00000
      3      -7.2084      1.00000
      4      -4.2607      1.00000
      5      -1.0373      1.00000
      6       3.0275     -0.02206
      7       5.2481     -0.00000
      8       7.1978     -0.00000
      9       7.3890     -0.00000
     10       9.0254      0.00000
     11      10.0462      0.00000
     12      11.4555      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5862      1.00000
      2      -8.1554      1.00000
      3      -6.1579      1.00000
      4      -3.1972      1.00000
      5      -0.0086      1.00000
      6       3.8497     -0.00000
      7       5.3348     -0.00000
      8       6.2532     -0.00000
      9       6.7220     -0.00000
     10       8.1067     -0.00000
     11       8.2439      0.00000
     12       8.6318      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5862      1.00000
      2      -8.1554      1.00000
      3      -6.1579      1.00000
      4      -3.1972      1.00000
      5      -0.0086      1.00000
      6       3.8497     -0.00000
      7       5.3348     -0.00000
      8       6.2532     -0.00000
      9       6.7220     -0.00000
     10       8.1066     -0.00000
     11       8.2439      0.00000
     12       8.6318      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5862      1.00000
      2      -8.1554      1.00000
      3      -6.1579      1.00000
      4      -3.1972      1.00000
      5      -0.0086      1.00000
      6       3.8497     -0.00000
      7       5.3348     -0.00000
      8       6.2532     -0.00000
      9       6.7220     -0.00000
     10       8.1067     -0.00000
     11       8.2439      0.00000
     12       8.6318      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1276      1.00000
      2      -6.6887      1.00000
      3      -4.6869      1.00000
      4      -1.7350      1.00000
      5       1.2008      1.00000
      6       2.1137      1.00014
      7       3.4393     -0.00000
      8       5.2344     -0.00000
      9       5.4834     -0.00000
     10       7.4052     -0.00000
     11       7.9440     -0.00000
     12       9.7692      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1276      1.00000
      2      -6.6887      1.00000
      3      -4.6869      1.00000
      4      -1.7350      1.00000
      5       1.2008      1.00000
      6       2.1137      1.00014
      7       3.4393     -0.00000
      8       5.2344     -0.00000
      9       5.4834     -0.00000
     10       7.4052     -0.00000
     11       7.9440     -0.00000
     12       9.8085      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1276      1.00000
      2      -6.6887      1.00000
      3      -4.6869      1.00000
      4      -1.7350      1.00000
      5       1.2008      1.00000
      6       2.1137      1.00014
      7       3.4393     -0.00000
      8       5.2344     -0.00000
      9       5.4834     -0.00000
     10       7.4052     -0.00000
     11       7.9440     -0.00000
     12      10.1594      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2473      1.00000
      2      -4.8007      1.00000
      3      -2.8166      1.00000
      4      -1.2912      1.00000
      5      -0.1852      1.00000
      6       0.7509      1.00000
      7       2.3690      1.02013
      8       3.4077     -0.00000
      9       5.1589     -0.00000
     10       7.0009     -0.00000
     11       7.9134     -0.00000
     12       9.6273      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2473      1.00000
      2      -4.8007      1.00000
      3      -2.8166      1.00000
      4      -1.2912      1.00000
      5      -0.1852      1.00000
      6       0.7509      1.00000
      7       2.3690      1.02013
      8       3.4077     -0.00000
      9       5.1589     -0.00000
     10       7.0009     -0.00000
     11       7.9134     -0.00000
     12       9.4545      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2473      1.00000
      2      -4.8007      1.00000
      3      -2.8166      1.00000
      4      -1.2912      1.00000
      5      -0.1852      1.00000
      6       0.7509      1.00000
      7       2.3690      1.02013
      8       3.4077     -0.00000
      9       5.1589     -0.00000
     10       7.0009     -0.00000
     11       7.9134     -0.00000
     12       9.3312      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9636      1.00000
      2      -3.9294      1.00000
      3      -2.5572      1.00000
      4      -2.4960      1.00000
      5      -0.8427      1.00000
      6       0.0249      1.00000
      7       2.4540      1.03539
      8       2.8440      0.03366
      9       5.2820     -0.00000
     10       5.7498     -0.00000
     11       8.6045      0.00000
     12       9.0979      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9636      1.00000
      2      -3.9294      1.00000
      3      -2.5572      1.00000
      4      -2.4960      1.00000
      5      -0.8427      1.00000
      6       0.0249      1.00000
      7       2.4540      1.03539
      8       2.8440      0.03366
      9       5.2820     -0.00000
     10       5.7498     -0.00000
     11       8.6045      0.00000
     12       9.1083      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9636      1.00000
      2      -3.9294      1.00000
      3      -2.5572      1.00000
      4      -2.4960      1.00000
      5      -0.8427      1.00000
      6       0.0249      1.00000
      7       2.4540      1.03539
      8       2.8440      0.03366
      9       5.2820     -0.00000
     10       5.7498     -0.00000
     11       8.6045      0.00000
     12       9.0925      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8343      1.00000
      2      -9.4098      1.00000
      3      -7.4184      1.00000
      4      -4.4741      1.00000
      5      -1.2452      1.00000
      6       2.8376      0.05013
      7       5.0783     -0.00000
      8       7.0525     -0.00000
      9       7.2475     -0.00000
     10      10.6663      0.00000
     11      10.7264      0.00000
     12      11.4199      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8343      1.00000
      2      -9.4098      1.00000
      3      -7.4184      1.00000
      4      -4.4741      1.00000
      5      -1.2452      1.00000
      6       2.8376      0.05013
      7       5.0783     -0.00000
      8       7.0525     -0.00000
      9       7.2475     -0.00000
     10      10.6663      0.00000
     11      10.7264      0.00000
     12      11.4210      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8343      1.00000
      2      -9.4098      1.00000
      3      -7.4184      1.00000
      4      -4.4741      1.00000
      5      -1.2452      1.00000
      6       2.8376      0.05013
      7       5.0783     -0.00000
      8       7.0525     -0.00000
      9       7.2475     -0.00000
     10      10.6663      0.00000
     11      10.7264      0.00000
     12      11.4186      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4167      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4167      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4167      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4167      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4167      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4167      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4885      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3536      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9406      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3536      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9406      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3536      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9406      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3536      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9406      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3536      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9406      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3536      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9406      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42852
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3400      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42853
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3407      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42853
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3407      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42852
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3407      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42853
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3407      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42853
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3407      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5343     -0.00000
     10       6.7152     -0.00000
     11       7.1304     -0.00000
     12       8.0928     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5343     -0.00000
     10       6.7152     -0.00000
     11       7.1304     -0.00000
     12       8.0928     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5343     -0.00000
     10       6.7152     -0.00000
     11       7.1304     -0.00000
     12       8.0928     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5343     -0.00000
     10       6.7152     -0.00000
     11       7.1304     -0.00000
     12       8.0928     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5343     -0.00000
     10       6.7152     -0.00000
     11       7.1304     -0.00000
     12       8.0928     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5343     -0.00000
     10       6.7152     -0.00000
     11       7.1304     -0.00000
     12       8.0928     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9615      1.00000
      2      -7.5272      1.00000
      3      -5.5271      1.00000
      4      -2.5626      1.00000
      5       0.6004      1.00000
      6       4.3170     -0.00000
      7       5.6572     -0.00000
      8       6.1147     -0.00000
      9       6.8426     -0.00000
     10       7.1611     -0.00000
     11       7.3030     -0.00000
     12       8.7044      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9615      1.00000
      2      -7.5272      1.00000
      3      -5.5271      1.00000
      4      -2.5626      1.00000
      5       0.6004      1.00000
      6       4.3170     -0.00000
      7       5.6572     -0.00000
      8       6.1147     -0.00000
      9       6.8426     -0.00000
     10       7.1611     -0.00000
     11       7.3030     -0.00000
     12       8.7044      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9615      1.00000
      2      -7.5272      1.00000
      3      -5.5271      1.00000
      4      -2.5626      1.00000
      5       0.6004      1.00000
      6       4.3170     -0.00000
      7       5.6572     -0.00000
      8       6.1147     -0.00000
      9       6.8426     -0.00000
     10       7.1611     -0.00000
     11       7.3030     -0.00000
     12       8.7044      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0590      1.00000
      3      -4.0569      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.48998
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6684     -0.00000
     12       7.7942     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0590      1.00000
      3      -4.0569      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.48998
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6684     -0.00000
     12       7.7942     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0590      1.00000
      3      -4.0569      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.48998
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6684     -0.00000
     12       7.7942     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0590      1.00000
      3      -4.0569      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.48997
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6684     -0.00000
     12       7.7942     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0590      1.00000
      3      -4.0569      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.48998
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6684     -0.00000
     12       7.7942     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0590      1.00000
      3      -4.0569      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.48998
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6684     -0.00000
     12       7.7942     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6756      1.00000
      5       0.4141      1.00000
      6       1.3449      1.00000
      7       2.9150     -0.03062
      8       3.7493     -0.00000
      9       4.4257     -0.00000
     10       5.4365     -0.00000
     11       6.2249     -0.00000
     12       7.6464     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6756      1.00000
      5       0.4141      1.00000
      6       1.3449      1.00000
      7       2.9150     -0.03062
      8       3.7493     -0.00000
      9       4.4257     -0.00000
     10       5.4365     -0.00000
     11       6.2249     -0.00000
     12       7.6466     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6756      1.00000
      5       0.4141      1.00000
      6       1.3449      1.00000
      7       2.9150     -0.03062
      8       3.7493     -0.00000
      9       4.4257     -0.00000
     10       5.4365     -0.00000
     11       6.2249     -0.00000
     12       7.6468     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6756      1.00000
      5       0.4141      1.00000
      6       1.3449      1.00000
      7       2.9150     -0.03062
      8       3.7493     -0.00000
      9       4.4257     -0.00000
     10       5.4365     -0.00000
     11       6.2249     -0.00000
     12       7.6469     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6756      1.00000
      5       0.4141      1.00000
      6       1.3449      1.00000
      7       2.9150     -0.03062
      8       3.7493     -0.00000
      9       4.4257     -0.00000
     10       5.4365     -0.00000
     11       6.2249     -0.00000
     12       7.6466     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6756      1.00000
      5       0.4141      1.00000
      6       1.3449      1.00000
      7       2.9150     -0.03062
      8       3.7493     -0.00000
      9       4.4257     -0.00000
     10       5.4365     -0.00000
     11       6.2249     -0.00000
     12       7.6469     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3395      1.00000
      2      -3.2998      1.00000
      3      -1.9251      1.00000
      4      -1.8826      1.00000
      5      -0.2443      1.00000
      6       0.6459      1.00000
      7       2.9377     -0.03501
      8       3.1616     -0.00252
      9       4.2714     -0.00000
     10       5.6060     -0.00000
     11       5.9989     -0.00000
     12       6.4870     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3395      1.00000
      2      -3.2998      1.00000
      3      -1.9251      1.00000
      4      -1.8826      1.00000
      5      -0.2443      1.00000
      6       0.6459      1.00000
      7       2.9377     -0.03501
      8       3.1616     -0.00252
      9       4.2714     -0.00000
     10       5.6060     -0.00000
     11       5.9989     -0.00000
     12       6.4870     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3395      1.00000
      2      -3.2998      1.00000
      3      -1.9251      1.00000
      4      -1.8826      1.00000
      5      -0.2443      1.00000
      6       0.6459      1.00000
      7       2.9377     -0.03501
      8       3.1616     -0.00252
      9       4.2714     -0.00000
     10       5.6060     -0.00000
     11       5.9989     -0.00000
     12       6.4870     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8292      1.00000
      2      -4.3799      1.00000
      3      -2.3919      1.00000
      4       0.3724      1.00000
      5       1.4886      1.00000
      6       1.7816      1.00000
      7       2.9759     -0.03294
      8       3.2667     -0.00023
      9       4.0450     -0.00000
     10       4.7782     -0.00000
     11       5.6152     -0.00000
     12       7.3919     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8292      1.00000
      2      -4.3799      1.00000
      3      -2.3919      1.00000
      4       0.3724      1.00000
      5       1.4886      1.00000
      6       1.7816      1.00000
      7       2.9760     -0.03294
      8       3.2667     -0.00023
      9       4.0450     -0.00000
     10       4.7782     -0.00000
     11       5.6152     -0.00000
     12       7.3919     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8292      1.00000
      2      -4.3799      1.00000
      3      -2.3919      1.00000
      4       0.3724      1.00000
      5       1.4886      1.00000
      6       1.7816      1.00000
      7       2.9760     -0.03294
      8       3.2667     -0.00023
      9       4.0450     -0.00000
     10       4.7782     -0.00000
     11       5.6152     -0.00000
     12       7.3919     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2474      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1487      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5679     -0.00000
     10       4.8042     -0.00000
     11       5.5361     -0.00000
     12       5.7878     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2474      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1487      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5679     -0.00000
     10       4.8042     -0.00000
     11       5.5361     -0.00000
     12       5.7878     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2474      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1487      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5679     -0.00000
     10       4.8042     -0.00000
     11       5.5361     -0.00000
     12       5.7878     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2474      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1487      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5679     -0.00000
     10       4.8042     -0.00000
     11       5.5361     -0.00000
     12       5.7878     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2474      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1487      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5679     -0.00000
     10       4.8042     -0.00000
     11       5.5361     -0.00000
     12       5.7878     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2474      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1487      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5679     -0.00000
     10       4.8042     -0.00000
     11       5.5361     -0.00000
     12       5.7878     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4981      1.00000
      2      -1.4257      1.00000
      3      -1.4253      1.00000
      4      -0.1074      1.00000
      5      -0.1034      1.00000
      6      -0.0601      1.00000
      7       1.6427      1.00000
      8       1.6439      1.00000
      9       3.1320     -0.00479
     10       4.9594     -0.00000
     11       5.3646     -0.00000
     12       5.3659     -0.00000
 Fermi energy:         2.7055753460

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4579      1.00000
      2     -10.0362      1.00000
      3      -8.0481      1.00000
      4      -5.1157      1.00000
      5      -1.8713      1.00000
      6       2.2414      1.00262
      7       4.5528     -0.00000
      8       6.5442     -0.00000
      9       6.7561     -0.00000
     10      10.8401      0.00000
     11      10.9166      0.00000
     12      15.4294      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2501      1.00000
      2      -9.8275      1.00000
      3      -7.8382      1.00000
      4      -4.9016      1.00000
      5      -1.6622      1.00000
      6       2.4442      1.03479
      7       4.7296     -0.00000
      8       6.7164     -0.00000
      9       6.9243     -0.00000
     10      10.9794      0.00000
     11      11.0326      0.00000
     12      12.5376      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2501      1.00000
      2      -9.8275      1.00000
      3      -7.8382      1.00000
      4      -4.9016      1.00000
      5      -1.6622      1.00000
      6       2.4442      1.03479
      7       4.7296     -0.00000
      8       6.7164     -0.00000
      9       6.9243     -0.00000
     10      10.9794      0.00000
     11      11.0326      0.00000
     12      12.5376      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2501      1.00000
      2      -9.8275      1.00000
      3      -7.8382      1.00000
      4      -4.9016      1.00000
      5      -1.6622      1.00000
      6       2.4442      1.03479
      7       4.7296     -0.00000
      8       6.7164     -0.00000
      9       6.9243     -0.00000
     10      10.9794      0.00000
     11      11.0326      0.00000
     12      12.5376      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6264      1.00000
      2      -9.2009      1.00000
      3      -7.2084      1.00000
      4      -4.2607      1.00000
      5      -1.0374      1.00000
      6       3.0274     -0.02207
      7       5.2481     -0.00000
      8       7.1978     -0.00000
      9       7.3890     -0.00000
     10       9.0254      0.00000
     11      10.0462      0.00000
     12      11.4555      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6264      1.00000
      2      -9.2009      1.00000
      3      -7.2084      1.00000
      4      -4.2607      1.00000
      5      -1.0374      1.00000
      6       3.0274     -0.02207
      7       5.2481     -0.00000
      8       7.1978     -0.00000
      9       7.3890     -0.00000
     10       9.0254      0.00000
     11      10.0462      0.00000
     12      11.4555      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6264      1.00000
      2      -9.2009      1.00000
      3      -7.2084      1.00000
      4      -4.2607      1.00000
      5      -1.0374      1.00000
      6       3.0274     -0.02207
      7       5.2481     -0.00000
      8       7.1978     -0.00000
      9       7.3890     -0.00000
     10       9.0254      0.00000
     11      10.0462      0.00000
     12      11.4555      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5862      1.00000
      2      -8.1554      1.00000
      3      -6.1579      1.00000
      4      -3.1972      1.00000
      5      -0.0086      1.00000
      6       3.8496     -0.00000
      7       5.3348     -0.00000
      8       6.2532     -0.00000
      9       6.7220     -0.00000
     10       8.1066     -0.00000
     11       8.2439      0.00000
     12       8.6318      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5862      1.00000
      2      -8.1554      1.00000
      3      -6.1579      1.00000
      4      -3.1972      1.00000
      5      -0.0086      1.00000
      6       3.8496     -0.00000
      7       5.3348     -0.00000
      8       6.2532     -0.00000
      9       6.7220     -0.00000
     10       8.1066     -0.00000
     11       8.2439      0.00000
     12       8.6318      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5862      1.00000
      2      -8.1554      1.00000
      3      -6.1579      1.00000
      4      -3.1972      1.00000
      5      -0.0086      1.00000
      6       3.8496     -0.00000
      7       5.3348     -0.00000
      8       6.2532     -0.00000
      9       6.7220     -0.00000
     10       8.1066     -0.00000
     11       8.2439      0.00000
     12       8.6318      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1276      1.00000
      2      -6.6887      1.00000
      3      -4.6869      1.00000
      4      -1.7351      1.00000
      5       1.2007      1.00000
      6       2.1137      1.00014
      7       3.4393     -0.00000
      8       5.2344     -0.00000
      9       5.4834     -0.00000
     10       7.4052     -0.00000
     11       7.9440     -0.00000
     12       9.4971      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1276      1.00000
      2      -6.6887      1.00000
      3      -4.6869      1.00000
      4      -1.7351      1.00000
      5       1.2007      1.00000
      6       2.1137      1.00014
      7       3.4393     -0.00000
      8       5.2344     -0.00000
      9       5.4834     -0.00000
     10       7.4052     -0.00000
     11       7.9440     -0.00000
     12       9.7919      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1276      1.00000
      2      -6.6887      1.00000
      3      -4.6869      1.00000
      4      -1.7351      1.00000
      5       1.2007      1.00000
      6       2.1137      1.00014
      7       3.4393     -0.00000
      8       5.2344     -0.00000
      9       5.4834     -0.00000
     10       7.4052     -0.00000
     11       7.9440     -0.00000
     12       9.3223      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2474      1.00000
      2      -4.8007      1.00000
      3      -2.8166      1.00000
      4      -1.2912      1.00000
      5      -0.1852      1.00000
      6       0.7509      1.00000
      7       2.3690      1.02012
      8       3.4076     -0.00000
      9       5.1589     -0.00000
     10       7.0009     -0.00000
     11       7.9134     -0.00000
     12       9.4387      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2474      1.00000
      2      -4.8007      1.00000
      3      -2.8166      1.00000
      4      -1.2912      1.00000
      5      -0.1852      1.00000
      6       0.7509      1.00000
      7       2.3690      1.02012
      8       3.4076     -0.00000
      9       5.1589     -0.00000
     10       7.0009     -0.00000
     11       7.9134     -0.00000
     12       9.0487      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2474      1.00000
      2      -4.8007      1.00000
      3      -2.8166      1.00000
      4      -1.2912      1.00000
      5      -0.1852      1.00000
      6       0.7509      1.00000
      7       2.3690      1.02012
      8       3.4076     -0.00000
      9       5.1589     -0.00000
     10       7.0009     -0.00000
     11       7.9134     -0.00000
     12       9.3842      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9636      1.00000
      2      -3.9294      1.00000
      3      -2.5572      1.00000
      4      -2.4961      1.00000
      5      -0.8427      1.00000
      6       0.0249      1.00000
      7       2.4540      1.03538
      8       2.8439      0.03370
      9       5.2819     -0.00000
     10       5.7498     -0.00000
     11       8.6045      0.00000
     12       9.0928      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9636      1.00000
      2      -3.9294      1.00000
      3      -2.5572      1.00000
      4      -2.4961      1.00000
      5      -0.8427      1.00000
      6       0.0249      1.00000
      7       2.4540      1.03538
      8       2.8439      0.03370
      9       5.2819     -0.00000
     10       5.7498     -0.00000
     11       8.6045      0.00000
     12       9.0929      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9636      1.00000
      2      -3.9294      1.00000
      3      -2.5572      1.00000
      4      -2.4961      1.00000
      5      -0.8427      1.00000
      6       0.0249      1.00000
      7       2.4540      1.03538
      8       2.8439      0.03370
      9       5.2819     -0.00000
     10       5.7498     -0.00000
     11       8.6045      0.00000
     12       9.0924      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8343      1.00000
      2      -9.4098      1.00000
      3      -7.4184      1.00000
      4      -4.4741      1.00000
      5      -1.2452      1.00000
      6       2.8375      0.05017
      7       5.0783     -0.00000
      8       7.0525     -0.00000
      9       7.2475     -0.00000
     10      10.6663      0.00000
     11      10.7263      0.00000
     12      11.4212      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8343      1.00000
      2      -9.4098      1.00000
      3      -7.4184      1.00000
      4      -4.4741      1.00000
      5      -1.2452      1.00000
      6       2.8375      0.05017
      7       5.0783     -0.00000
      8       7.0525     -0.00000
      9       7.2475     -0.00000
     10      10.6663      0.00000
     11      10.7263      0.00000
     12      11.4202      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8343      1.00000
      2      -9.4098      1.00000
      3      -7.4184      1.00000
      4      -4.4741      1.00000
      5      -1.2452      1.00000
      6       2.8375      0.05017
      7       5.0783     -0.00000
      8       7.0525     -0.00000
      9       7.2475     -0.00000
     10      10.6663      0.00000
     11      10.7263      0.00000
     12      11.4227      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4168      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4168      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4168      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4168      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4168      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0024      1.00000
      2      -8.5738      1.00000
      3      -6.5782      1.00000
      4      -3.6216      1.00000
      5      -0.4168      1.00000
      6       3.5723     -0.00000
      7       5.7281     -0.00000
      8       7.0934     -0.00000
      9       7.7484     -0.00000
     10       8.1668      0.00000
     11       8.5140      0.00000
     12       9.4883      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3537      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9401      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3537      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1427     -0.00000
     12       8.9402      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3537      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9401      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3537      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9401      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3537      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9401      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7531      1.00000
      2      -7.3177      1.00000
      3      -5.3169      1.00000
      4      -2.3537      1.00000
      5       0.7873      1.00000
      6       3.5720     -0.00000
      7       4.7710     -0.00000
      8       5.3610     -0.00000
      9       6.7263     -0.00000
     10       7.0810     -0.00000
     11       8.1428     -0.00000
     12       8.9402      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42873
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3297      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42873
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3297      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42874
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3297      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42874
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3297      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42873
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3297      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0838      1.00000
      2      -5.6394      1.00000
      3      -3.6401      1.00000
      4      -0.7715      1.00000
      5       0.4402      1.00000
      6       1.9080      1.00000
      7       2.7191      0.42873
      8       3.9363     -0.00000
      9       6.1009     -0.00000
     10       6.6915     -0.00000
     11       7.5764     -0.00000
     12       8.3297      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5342     -0.00000
     10       6.7151     -0.00000
     11       7.1303     -0.00000
     12       8.0928     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5342     -0.00000
     10       6.7151     -0.00000
     11       7.1303     -0.00000
     12       8.0928     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5342     -0.00000
     10       6.7151     -0.00000
     11       7.1303     -0.00000
     12       8.0928     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5342     -0.00000
     10       6.7151     -0.00000
     11       7.1303     -0.00000
     12       8.0928     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5342     -0.00000
     10       6.7151     -0.00000
     11       7.1303     -0.00000
     12       8.0928     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9917      1.00000
      2      -3.5470      1.00000
      3      -2.4923      1.00000
      4      -1.6895      1.00000
      5      -0.9410      1.00000
      6       0.9761      1.00000
      7       1.7748      1.00000
      8       3.9849     -0.00000
      9       4.5342     -0.00000
     10       6.7151     -0.00000
     11       7.1303     -0.00000
     12       8.0928     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9615      1.00000
      2      -7.5272      1.00000
      3      -5.5271      1.00000
      4      -2.5627      1.00000
      5       0.6004      1.00000
      6       4.3170     -0.00000
      7       5.6571     -0.00000
      8       6.1147     -0.00000
      9       6.8426     -0.00000
     10       7.1611     -0.00000
     11       7.3030     -0.00000
     12       8.7044      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9615      1.00000
      2      -7.5272      1.00000
      3      -5.5271      1.00000
      4      -2.5627      1.00000
      5       0.6004      1.00000
      6       4.3170     -0.00000
      7       5.6571     -0.00000
      8       6.1147     -0.00000
      9       6.8426     -0.00000
     10       7.1611     -0.00000
     11       7.3030     -0.00000
     12       8.7044      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9615      1.00000
      2      -7.5272      1.00000
      3      -5.5271      1.00000
      4      -2.5627      1.00000
      5       0.6004      1.00000
      6       4.3170     -0.00000
      7       5.6571     -0.00000
      8       6.1147     -0.00000
      9       6.8426     -0.00000
     10       7.1611     -0.00000
     11       7.3030     -0.00000
     12       8.7044      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0591      1.00000
      3      -4.0570      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.49013
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6683     -0.00000
     12       7.7942     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0591      1.00000
      3      -4.0570      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.49014
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6683     -0.00000
     12       7.7942     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0591      1.00000
      3      -4.0570      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.49013
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6683     -0.00000
     12       7.7942     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0591      1.00000
      3      -4.0570      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.49013
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6683     -0.00000
     12       7.7942     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0591      1.00000
      3      -4.0570      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.49014
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6683     -0.00000
     12       7.7942     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5017      1.00000
      2      -6.0591      1.00000
      3      -4.0570      1.00000
      4      -1.1145      1.00000
      5       1.7828      1.00000
      6       2.7001      0.49014
      7       4.0091     -0.00000
      8       4.7342     -0.00000
      9       5.6619     -0.00000
     10       5.9931     -0.00000
     11       6.6683     -0.00000
     12       7.7942     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6757      1.00000
      5       0.4140      1.00000
      6       1.3448      1.00000
      7       2.9150     -0.03062
      8       3.7492     -0.00000
      9       4.4257     -0.00000
     10       5.4364     -0.00000
     11       6.2249     -0.00000
     12       7.6462     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6757      1.00000
      5       0.4140      1.00000
      6       1.3448      1.00000
      7       2.9150     -0.03062
      8       3.7492     -0.00000
      9       4.4257     -0.00000
     10       5.4364     -0.00000
     11       6.2249     -0.00000
     12       7.6461     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6757      1.00000
      5       0.4140      1.00000
      6       1.3448      1.00000
      7       2.9150     -0.03062
      8       3.7492     -0.00000
      9       4.4257     -0.00000
     10       5.4364     -0.00000
     11       6.2249     -0.00000
     12       7.6459     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6757      1.00000
      5       0.4140      1.00000
      6       1.3448      1.00000
      7       2.9150     -0.03062
      8       3.7492     -0.00000
      9       4.4257     -0.00000
     10       5.4364     -0.00000
     11       6.2249     -0.00000
     12       7.6459     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6757      1.00000
      5       0.4140      1.00000
      6       1.3448      1.00000
      7       2.9150     -0.03062
      8       3.7492     -0.00000
      9       4.4257     -0.00000
     10       5.4364     -0.00000
     11       6.2249     -0.00000
     12       7.6458     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6198      1.00000
      2      -4.1709      1.00000
      3      -2.1941      1.00000
      4      -0.6757      1.00000
      5       0.4140      1.00000
      6       1.3448      1.00000
      7       2.9150     -0.03062
      8       3.7492     -0.00000
      9       4.4257     -0.00000
     10       5.4364     -0.00000
     11       6.2249     -0.00000
     12       7.6460     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3395      1.00000
      2      -3.2998      1.00000
      3      -1.9251      1.00000
      4      -1.8827      1.00000
      5      -0.2443      1.00000
      6       0.6459      1.00000
      7       2.9377     -0.03501
      8       3.1616     -0.00252
      9       4.2714     -0.00000
     10       5.6060     -0.00000
     11       5.9989     -0.00000
     12       6.4870     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3395      1.00000
      2      -3.2998      1.00000
      3      -1.9251      1.00000
      4      -1.8827      1.00000
      5      -0.2443      1.00000
      6       0.6459      1.00000
      7       2.9377     -0.03501
      8       3.1616     -0.00252
      9       4.2714     -0.00000
     10       5.6060     -0.00000
     11       5.9989     -0.00000
     12       6.4870     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3395      1.00000
      2      -3.2998      1.00000
      3      -1.9251      1.00000
      4      -1.8827      1.00000
      5      -0.2443      1.00000
      6       0.6459      1.00000
      7       2.9377     -0.03501
      8       3.1616     -0.00252
      9       4.2714     -0.00000
     10       5.6060     -0.00000
     11       5.9989     -0.00000
     12       6.4870     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8292      1.00000
      2      -4.3799      1.00000
      3      -2.3919      1.00000
      4       0.3724      1.00000
      5       1.4886      1.00000
      6       1.7816      1.00000
      7       2.9759     -0.03294
      8       3.2667     -0.00023
      9       4.0450     -0.00000
     10       4.7782     -0.00000
     11       5.6151     -0.00000
     12       7.3919     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8292      1.00000
      2      -4.3799      1.00000
      3      -2.3919      1.00000
      4       0.3724      1.00000
      5       1.4886      1.00000
      6       1.7816      1.00000
      7       2.9759     -0.03294
      8       3.2667     -0.00023
      9       4.0450     -0.00000
     10       4.7782     -0.00000
     11       5.6151     -0.00000
     12       7.3919     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8292      1.00000
      2      -4.3799      1.00000
      3      -2.3919      1.00000
      4       0.3724      1.00000
      5       1.4886      1.00000
      6       1.7816      1.00000
      7       2.9759     -0.03294
      8       3.2667     -0.00023
      9       4.0450     -0.00000
     10       4.7782     -0.00000
     11       5.6151     -0.00000
     12       7.3919     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2475      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1486      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5678     -0.00000
     10       4.8042     -0.00000
     11       5.5360     -0.00000
     12       5.7877     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2475      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1486      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5678     -0.00000
     10       4.8042     -0.00000
     11       5.5360     -0.00000
     12       5.7877     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2475      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1486      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5678     -0.00000
     10       4.8042     -0.00000
     11       5.5360     -0.00000
     12       5.7877     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2475      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1486      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5678     -0.00000
     10       4.8042     -0.00000
     11       5.5360     -0.00000
     12       5.7877     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2475      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1486      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5678     -0.00000
     10       4.8042     -0.00000
     11       5.5360     -0.00000
     12       5.7877     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7364      1.00000
      2      -2.2967      1.00000
      3      -1.2475      1.00000
      4      -0.4854      1.00000
      5       0.2777      1.00000
      6       1.1486      1.00000
      7       2.1132      1.00013
      8       2.2801      1.00557
      9       3.5678     -0.00000
     10       4.8042     -0.00000
     11       5.5360     -0.00000
     12       5.7877     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4981      1.00000
      2      -1.4257      1.00000
      3      -1.4253      1.00000
      4      -0.1074      1.00000
      5      -0.1034      1.00000
      6      -0.0601      1.00000
      7       1.6427      1.00000
      8       1.6439      1.00000
      9       3.1320     -0.00479
     10       4.9594     -0.00000
     11       5.3646     -0.00000
     12       5.3659     -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
116.083 -62.001   0.000  -0.194  -0.000  -0.000  -0.007   0.000
-62.001  33.116  -0.000   0.094   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.112  -0.000  -0.000  -0.327   0.000   0.000
 -0.194   0.094  -0.000   1.677  -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
 -0.007   0.005   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      0.0014
    FORHF :  cpu time    266.3011: real time    268.2782
    FORNL :  cpu time      0.3660: real time      0.3708
    FORCOR:  cpu time      1.8679: real time      1.8790
    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
 -----------------------------------------------------------------------------------------------
   -.107E-05 0.352E-05 0.158E+03   0.413E-13 0.249E-13 -.157E+03   0.969E-06 -.402E-05 -.113E+01
   0.219E-05 0.824E-06 0.541E+02   -.148E-12 -.860E-13 -.539E+02   -.228E-05 -.986E-06 -.243E+00
   0.103E-05 0.187E-05 -.541E+02   0.151E-12 0.928E-13 0.539E+02   -.187E-05 -.168E-05 0.228E+00
   0.561E-06 -.339E-05 -.158E+03   -.438E-13 -.268E-13 0.157E+03   -.113E-05 0.363E-05 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.315E-05 0.307E-05 -.658E-02   0.721E-15 0.484E-14 0.000E+00   -.431E-05 -.305E-05 -.530E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000001      0.008407
      1.42873      0.82488      2.33311        -0.000001     -0.000001     -0.015214
      2.85746      1.64976      4.58691         0.000001      0.000001      0.005317
      0.00000      0.00000      6.91766         0.000000      0.000000      0.001491
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.012677


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94612008 eV

  energy  without entropy=      -10.94425961  energy(sigma->0) =      -10.94549993
 
 d Force =-0.1595681E-04[ 0.137E-04,-0.456E-04]  d Energy =-0.7619892E-05-0.834E-05
 d Force = 0.5735794E+00[ 0.573E+00, 0.574E+00]  d Ewald  = 0.5735794E+00-0.402E-08


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


    POTLOK:  cpu time      1.8708: real time      1.8822


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.147E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.1920
 eigenvalue spectrum of G is  4.1920


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


    WAVPRE:  cpu time      0.0055: real time      0.1198
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0543: real time      0.0546
    POTLOK:  cpu time      1.8634: real time      1.8754
    EDDIAG:  cpu time    322.5345: real time    325.2383
    CHARGE:  cpu time      0.2006: real time      0.2027
 writing wavefunctions
     LOOP+:  cpu time   2869.5186: real time   2894.2657


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


    POTLOK:  cpu time      0.6441: real time      0.6500
    SETDIJ:  cpu time      1.2225: real time      1.2281
    TRIAL :  cpu time    322.9671: real time    325.6641
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    325.0452: real time    327.7561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1209267E-03  (-0.2946114E-03)
 number of electron      12.0000000 magnetization      -0.0000276
 augmentation part       -0.0005307 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.69593100
  -Hartree energ DENC   =      -526.25051166
  -exchange      EXHF   =        26.62655079
  -V(xc)+E(xc)   XCENC  =       -66.84828407
  PAW double counting   =     81270.16096668   -81189.40240914
  entropy T*S    EENTRO =        -0.00180782
  eigenvalues    EBANDS =       -34.83589712
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94599654 eV

  energy without entropy =      -10.94418873  energy(sigma->0) =      -10.94539394
  exchange ACFDT corr.  =        -0.00354684  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2158: real time      1.2213
    TRIAL :  cpu time    323.2503: real time    325.9189
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    325.3136: real time    327.9953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091130E-03  (-0.1054244E-04)
 number of electron      12.0000000 magnetization      -0.0000271
 augmentation part       -0.0005273 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.69593100
  -Hartree energ DENC   =      -526.07970449
  -exchange      EXHF   =        26.62572595
  -V(xc)+E(xc)   XCENC  =       -66.84856785
  PAW double counting   =     81270.19579656   -81189.43719717
  entropy T*S    EENTRO =        -0.00182951
  eigenvalues    EBANDS =       -35.00571498
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94610566 eV

  energy without entropy =      -10.94427615  energy(sigma->0) =      -10.94549582
  exchange ACFDT corr.  =        -0.00357667  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2158: real time      1.2214
    TRIAL :  cpu time    322.2035: real time    324.8889
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2024: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    324.2678: real time    326.9664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5707334E-05  (-0.6863150E-04)
 number of electron      12.0000000 magnetization      -0.0000266
 augmentation part       -0.0005258 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.69593100
  -Hartree energ DENC   =      -525.97123171
  -exchange      EXHF   =        26.62521310
  -V(xc)+E(xc)   XCENC  =       -66.84875509
  PAW double counting   =     81271.27166105   -81190.51302748
  entropy T*S    EENTRO =        -0.00182992
  eigenvalues    EBANDS =       -35.11349445
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94609995 eV

  energy without entropy =      -10.94427003  energy(sigma->0) =      -10.94548998
  exchange ACFDT corr.  =        -0.00359731  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6417: real time      0.6478
    SETDIJ:  cpu time      1.2175: real time      1.2231
    TRIAL :  cpu time    323.1557: real time    325.8576
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    325.2204: real time    327.9361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2649821E-04  (-0.9069982E-05)
 number of electron      12.0000000 magnetization      -0.0000260
 augmentation part       -0.0005251 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.69593100
  -Hartree energ DENC   =      -525.98668353
  -exchange      EXHF   =        26.62529184
  -V(xc)+E(xc)   XCENC  =       -66.84874816
  PAW double counting   =     81273.71199166   -81192.95336838
  entropy T*S    EENTRO =        -0.00182151
  eigenvalues    EBANDS =       -35.09814411
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612645 eV

  energy without entropy =      -10.94430494  energy(sigma->0) =      -10.94551928
  exchange ACFDT corr.  =        -0.00359754  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2170: real time      1.2225
    TRIAL :  cpu time    322.8474: real time    325.5672
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.9115: real time    327.6447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2605462E-05  (-0.1741835E-04)
 number of electron      12.0000000 magnetization      -0.0000255
 augmentation part       -0.0005243 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.69593100
  -Hartree energ DENC   =      -526.04956521
  -exchange      EXHF   =        26.62558940
  -V(xc)+E(xc)   XCENC  =       -66.84866305
  PAW double counting   =     81276.55388587   -81195.79527617
  entropy T*S    EENTRO =        -0.00181768
  eigenvalues    EBANDS =       -35.03564254
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612905 eV

  energy without entropy =      -10.94431137  energy(sigma->0) =      -10.94552316
  exchange ACFDT corr.  =        -0.00358933  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2186: real time      1.2241
    TRIAL :  cpu time    323.3016: real time    326.0075
    CORREC:  cpu time      0.0030: real time      0.0031
    EDDIAG:  cpu time    322.4641: real time    325.1791
    CHARGE:  cpu time      0.2002: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    647.8316: real time    653.2666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5644979E-05  (-0.5570692E-06)
 number of electron      12.0000000 magnetization      -0.0000249
 augmentation part       -0.0005232 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.69593100
  -Hartree energ DENC   =      -526.08142251
  -exchange      EXHF   =        26.62570187
  -V(xc)+E(xc)   XCENC  =       -66.84861552
  PAW double counting   =     81278.73720093   -81197.97860147
  entropy T*S    EENTRO =        -0.00182061
  eigenvalues    EBANDS =       -35.00399255
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613470 eV

  energy without entropy =      -10.94431409  energy(sigma->0) =      -10.94552783
  exchange ACFDT corr.  =        -0.00358558  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8093


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4426       2 -70.3205       3 -70.3233       4 -70.4499
 
 
 
 E-fermi :   2.7046     XC(G=0):  -4.7621     alpha+bet : -8.1680

 Fermi energy:         2.7046237014

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4443      1.00000
      2     -10.0306      1.00000
      3      -8.0428      1.00000
      4      -5.1101      1.00000
      5      -1.8662      1.00000
      6       2.2453      1.00267
      7       4.5485     -0.00000
      8       6.5397     -0.00000
      9       6.7550     -0.00000
     10      10.8387      0.00000
     11      10.9159      0.00000
     12      15.4459      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2364      1.00000
      2      -9.8218      1.00000
      3      -7.8329      1.00000
      4      -4.8959      1.00000
      5      -1.6571      1.00000
      6       2.4481      1.03489
      7       4.7252     -0.00000
      8       6.7119     -0.00000
      9       6.9232     -0.00000
     10      10.9784      0.00000
     11      11.0320      0.00000
     12      12.5512      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2364      1.00000
      2      -9.8218      1.00000
      3      -7.8329      1.00000
      4      -4.8959      1.00000
      5      -1.6571      1.00000
      6       2.4481      1.03489
      7       4.7252     -0.00000
      8       6.7119     -0.00000
      9       6.9232     -0.00000
     10      10.9784      0.00000
     11      11.0320      0.00000
     12      12.5512      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2364      1.00000
      2      -9.8218      1.00000
      3      -7.8329      1.00000
      4      -4.8959      1.00000
      5      -1.6571      1.00000
      6       2.4481      1.03489
      7       4.7252     -0.00000
      8       6.7119     -0.00000
      9       6.9232     -0.00000
     10      10.9784      0.00000
     11      11.0320      0.00000
     12      12.5512      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.1952      1.00000
      3      -7.2031      1.00000
      4      -4.2550      1.00000
      5      -1.0323      1.00000
      6       3.0312     -0.02180
      7       5.2438     -0.00000
      8       7.1939     -0.00000
      9       7.3880     -0.00000
     10       9.0378      0.00000
     11      10.0517      0.00000
     12      11.4548      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.1952      1.00000
      3      -7.2031      1.00000
      4      -4.2550      1.00000
      5      -1.0323      1.00000
      6       3.0312     -0.02180
      7       5.2438     -0.00000
      8       7.1939     -0.00000
      9       7.3880     -0.00000
     10       9.0378      0.00000
     11      10.0517      0.00000
     12      11.4547      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.1952      1.00000
      3      -7.2031      1.00000
      4      -4.2550      1.00000
      5      -1.0323      1.00000
      6       3.0312     -0.02180
      7       5.2438     -0.00000
      8       7.1939     -0.00000
      9       7.3880     -0.00000
     10       9.0378      0.00000
     11      10.0517      0.00000
     12      11.4547      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5725      1.00000
      2      -8.1497      1.00000
      3      -6.1525      1.00000
      4      -3.1915      1.00000
      5      -0.0035      1.00000
      6       3.8542     -0.00000
      7       5.3441     -0.00000
      8       6.2506     -0.00000
      9       6.7283     -0.00000
     10       8.1034     -0.00000
     11       8.2450      0.00000
     12       8.6348      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5725      1.00000
      2      -8.1497      1.00000
      3      -6.1525      1.00000
      4      -3.1915      1.00000
      5      -0.0035      1.00000
      6       3.8542     -0.00000
      7       5.3441     -0.00000
      8       6.2506     -0.00000
      9       6.7283     -0.00000
     10       8.1034     -0.00000
     11       8.2450      0.00000
     12       8.6348      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5725      1.00000
      2      -8.1497      1.00000
      3      -6.1525      1.00000
      4      -3.1915      1.00000
      5      -0.0035      1.00000
      6       3.8542     -0.00000
      7       5.3441     -0.00000
      8       6.2506     -0.00000
      9       6.7283     -0.00000
     10       8.1034     -0.00000
     11       8.2450      0.00000
     12       8.6348      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1140      1.00000
      2      -6.6830      1.00000
      3      -4.6814      1.00000
      4      -1.7292      1.00000
      5       1.2083      1.00000
      6       2.1238      1.00014
      7       3.4446     -0.00000
      8       5.2384     -0.00000
      9       5.4891     -0.00000
     10       7.4010     -0.00000
     11       7.9498     -0.00000
     12       9.6855      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1140      1.00000
      2      -6.6830      1.00000
      3      -4.6814      1.00000
      4      -1.7292      1.00000
      5       1.2083      1.00000
      6       2.1238      1.00014
      7       3.4446     -0.00000
      8       5.2384     -0.00000
      9       5.4891     -0.00000
     10       7.4010     -0.00000
     11       7.9498     -0.00000
     12       9.7238      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1140      1.00000
      2      -6.6830      1.00000
      3      -4.6814      1.00000
      4      -1.7292      1.00000
      5       1.2083      1.00000
      6       2.1238      1.00014
      7       3.4446     -0.00000
      8       5.2384     -0.00000
      9       5.4891     -0.00000
     10       7.4010     -0.00000
     11       7.9498     -0.00000
     12      10.1114      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2337      1.00000
      2      -4.7949      1.00000
      3      -2.8110      1.00000
      4      -1.2776      1.00000
      5      -0.1793      1.00000
      6       0.7557      1.00000
      7       2.3742      1.02024
      8       3.4127     -0.00000
      9       5.1649     -0.00000
     10       7.0048     -0.00000
     11       7.9180     -0.00000
     12       9.5817      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2337      1.00000
      2      -4.7949      1.00000
      3      -2.8110      1.00000
      4      -1.2776      1.00000
      5      -0.1793      1.00000
      6       0.7557      1.00000
      7       2.3742      1.02024
      8       3.4127     -0.00000
      9       5.1649     -0.00000
     10       7.0048     -0.00000
     11       7.9180     -0.00000
     12       9.3918      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2337      1.00000
      2      -4.7949      1.00000
      3      -2.8110      1.00000
      4      -1.2776      1.00000
      5      -0.1793      1.00000
      6       0.7557      1.00000
      7       2.3742      1.02024
      8       3.4127     -0.00000
      9       5.1649     -0.00000
     10       7.0048     -0.00000
     11       7.9180     -0.00000
     12       9.2222      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9501      1.00000
      2      -3.9157      1.00000
      3      -2.5498      1.00000
      4      -2.4916      1.00000
      5      -0.8373      1.00000
      6       0.0298      1.00000
      7       2.4577      1.03542
      8       2.8515      0.03297
      9       5.2861     -0.00000
     10       5.7552     -0.00000
     11       8.6081      0.00000
     12       9.1017      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9500      1.00000
      2      -3.9157      1.00000
      3      -2.5498      1.00000
      4      -2.4916      1.00000
      5      -0.8373      1.00000
      6       0.0298      1.00000
      7       2.4577      1.03542
      8       2.8515      0.03297
      9       5.2861     -0.00000
     10       5.7552     -0.00000
     11       8.6081      0.00000
     12       9.1096      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9501      1.00000
      2      -3.9157      1.00000
      3      -2.5498      1.00000
      4      -2.4916      1.00000
      5      -0.8373      1.00000
      6       0.0298      1.00000
      7       2.4577      1.03542
      8       2.8515      0.03297
      9       5.2861     -0.00000
     10       5.7552     -0.00000
     11       8.6081      0.00000
     12       9.0974      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8206      1.00000
      2      -9.4041      1.00000
      3      -7.4131      1.00000
      4      -4.4684      1.00000
      5      -1.2401      1.00000
      6       2.8414      0.04802
      7       5.0739     -0.00000
      8       7.0482     -0.00000
      9       7.2465     -0.00000
     10      10.6754      0.00000
     11      10.7373      0.00000
     12      11.4244      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8206      1.00000
      2      -9.4041      1.00000
      3      -7.4131      1.00000
      4      -4.4684      1.00000
      5      -1.2401      1.00000
      6       2.8414      0.04802
      7       5.0739     -0.00000
      8       7.0482     -0.00000
      9       7.2465     -0.00000
     10      10.6754      0.00000
     11      10.7373      0.00000
     12      11.4256      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8206      1.00000
      2      -9.4041      1.00000
      3      -7.4131      1.00000
      4      -4.4684      1.00000
      5      -1.2401      1.00000
      6       2.8414      0.04802
      7       5.0739     -0.00000
      8       7.0482     -0.00000
      9       7.2465     -0.00000
     10      10.6754      0.00000
     11      10.7373      0.00000
     12      11.4230      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5728      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5762     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5728      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5762     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5728      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5762     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5728      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5762     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5004      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5728      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5762     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5728      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5762     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5005      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9398      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9398      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9398      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9398      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9398      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9397      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0701      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7238      0.42644
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3346      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0701      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7238      0.42644
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3351      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0701      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7238      0.42644
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3351      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0701      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7238      0.42644
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3351      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0701      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7238      0.42644
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3351      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0701      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7238      0.42644
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3351      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7805      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7805      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7805      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7805      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7805      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7805      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9479      1.00000
      2      -7.5215      1.00000
      3      -5.5217      1.00000
      4      -2.5569      1.00000
      5       0.6055      1.00000
      6       4.3219     -0.00000
      7       5.6675     -0.00000
      8       6.1253     -0.00000
      9       6.8408     -0.00000
     10       7.1655     -0.00000
     11       7.3101     -0.00000
     12       8.7109      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9479      1.00000
      2      -7.5215      1.00000
      3      -5.5217      1.00000
      4      -2.5569      1.00000
      5       0.6055      1.00000
      6       4.3219     -0.00000
      7       5.6675     -0.00000
      8       6.1253     -0.00000
      9       6.8408     -0.00000
     10       7.1655     -0.00000
     11       7.3101     -0.00000
     12       8.7109      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9479      1.00000
      2      -7.5215      1.00000
      3      -5.5217      1.00000
      4      -2.5569      1.00000
      5       0.6055      1.00000
      6       4.3219     -0.00000
      7       5.6675     -0.00000
      8       6.1253     -0.00000
      9       6.8408     -0.00000
     10       7.1655     -0.00000
     11       7.3101     -0.00000
     12       8.7109      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0533      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49327
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9957     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0533      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49326
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9957     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0533      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49326
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9957     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0533      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49327
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9957     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0533      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49327
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9957     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0533      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49326
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9957     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9200     -0.03078
      8       3.7578     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6506     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9200     -0.03078
      8       3.7578     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6509     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9200     -0.03078
      8       3.7578     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6510     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9200     -0.03078
      8       3.7578     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6511     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9200     -0.03078
      8       3.7578     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6508     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9200     -0.03078
      8       3.7578     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6511     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3258      1.00000
      2      -3.2861      1.00000
      3      -1.9178      1.00000
      4      -1.8782      1.00000
      5      -0.2389      1.00000
      6       0.6508      1.00000
      7       2.9416     -0.03511
      8       3.1715     -0.00254
      9       4.2821     -0.00000
     10       5.6101     -0.00000
     11       6.0021     -0.00000
     12       6.4931     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3258      1.00000
      2      -3.2861      1.00000
      3      -1.9178      1.00000
      4      -1.8782      1.00000
      5      -0.2389      1.00000
      6       0.6508      1.00000
      7       2.9416     -0.03511
      8       3.1715     -0.00254
      9       4.2821     -0.00000
     10       5.6101     -0.00000
     11       6.0021     -0.00000
     12       6.4931     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3258      1.00000
      2      -3.2861      1.00000
      3      -1.9178      1.00000
      4      -1.8782      1.00000
      5      -0.2389      1.00000
      6       0.6508      1.00000
      7       2.9416     -0.03511
      8       3.1715     -0.00254
      9       4.2821     -0.00000
     10       5.6101     -0.00000
     11       6.0021     -0.00000
     12       6.4931     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8156      1.00000
      2      -4.3742      1.00000
      3      -2.3864      1.00000
      4       0.3795      1.00000
      5       1.5022      1.00000
      6       1.7937      1.00000
      7       2.9795     -0.03291
      8       3.2730     -0.00024
      9       4.0499     -0.00000
     10       4.7834     -0.00000
     11       5.6202     -0.00000
     12       7.3956     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8156      1.00000
      2      -4.3742      1.00000
      3      -2.3864      1.00000
      4       0.3795      1.00000
      5       1.5022      1.00000
      6       1.7937      1.00000
      7       2.9795     -0.03291
      8       3.2730     -0.00024
      9       4.0499     -0.00000
     10       4.7834     -0.00000
     11       5.6202     -0.00000
     12       7.3956     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8156      1.00000
      2      -4.3742      1.00000
      3      -2.3864      1.00000
      4       0.3795      1.00000
      5       1.5022      1.00000
      6       1.7937      1.00000
      7       2.9795     -0.03291
      8       3.2730     -0.00024
      9       4.0499     -0.00000
     10       4.7834     -0.00000
     11       5.6202     -0.00000
     12       7.3956     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7227      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7926     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7227      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7926     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7227      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7926     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7227      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7926     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7227      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7926     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7227      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7926     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4843      1.00000
      2      -1.4120      1.00000
      3      -1.4115      1.00000
      4      -0.1039      1.00000
      5      -0.0978      1.00000
      6      -0.0511      1.00000
      7       1.6459      1.00000
      8       1.6497      1.00000
      9       3.1369     -0.00474
     10       4.9604     -0.00000
     11       5.3726     -0.00000
     12       5.3732     -0.00000
 Fermi energy:         2.7046237014

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4443      1.00000
      2     -10.0306      1.00000
      3      -8.0428      1.00000
      4      -5.1101      1.00000
      5      -1.8662      1.00000
      6       2.2453      1.00267
      7       4.5485     -0.00000
      8       6.5397     -0.00000
      9       6.7550     -0.00000
     10      10.8387      0.00000
     11      10.9159      0.00000
     12      15.4441      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2364      1.00000
      2      -9.8218      1.00000
      3      -7.8329      1.00000
      4      -4.8959      1.00000
      5      -1.6572      1.00000
      6       2.4481      1.03489
      7       4.7252     -0.00000
      8       6.7119     -0.00000
      9       6.9232     -0.00000
     10      10.9784      0.00000
     11      11.0320      0.00000
     12      12.5512      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2364      1.00000
      2      -9.8218      1.00000
      3      -7.8329      1.00000
      4      -4.8959      1.00000
      5      -1.6572      1.00000
      6       2.4481      1.03489
      7       4.7252     -0.00000
      8       6.7119     -0.00000
      9       6.9232     -0.00000
     10      10.9784      0.00000
     11      11.0320      0.00000
     12      12.5512      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2364      1.00000
      2      -9.8218      1.00000
      3      -7.8329      1.00000
      4      -4.8959      1.00000
      5      -1.6572      1.00000
      6       2.4481      1.03489
      7       4.7252     -0.00000
      8       6.7119     -0.00000
      9       6.9232     -0.00000
     10      10.9784      0.00000
     11      11.0320      0.00000
     12      12.5512      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.1952      1.00000
      3      -7.2031      1.00000
      4      -4.2550      1.00000
      5      -1.0323      1.00000
      6       3.0312     -0.02180
      7       5.2438     -0.00000
      8       7.1939     -0.00000
      9       7.3880     -0.00000
     10       9.0378      0.00000
     11      10.0517      0.00000
     12      11.4547      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.1952      1.00000
      3      -7.2031      1.00000
      4      -4.2550      1.00000
      5      -1.0323      1.00000
      6       3.0312     -0.02180
      7       5.2438     -0.00000
      8       7.1939     -0.00000
      9       7.3880     -0.00000
     10       9.0378      0.00000
     11      10.0517      0.00000
     12      11.4547      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.1952      1.00000
      3      -7.2031      1.00000
      4      -4.2550      1.00000
      5      -1.0323      1.00000
      6       3.0312     -0.02180
      7       5.2438     -0.00000
      8       7.1939     -0.00000
      9       7.3880     -0.00000
     10       9.0378      0.00000
     11      10.0517      0.00000
     12      11.4547      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5725      1.00000
      2      -8.1497      1.00000
      3      -6.1525      1.00000
      4      -3.1915      1.00000
      5      -0.0035      1.00000
      6       3.8542     -0.00000
      7       5.3441     -0.00000
      8       6.2506     -0.00000
      9       6.7283     -0.00000
     10       8.1034     -0.00000
     11       8.2450      0.00000
     12       8.6348      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5725      1.00000
      2      -8.1497      1.00000
      3      -6.1525      1.00000
      4      -3.1915      1.00000
      5      -0.0035      1.00000
      6       3.8542     -0.00000
      7       5.3441     -0.00000
      8       6.2506     -0.00000
      9       6.7283     -0.00000
     10       8.1034     -0.00000
     11       8.2450      0.00000
     12       8.6348      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5725      1.00000
      2      -8.1497      1.00000
      3      -6.1525      1.00000
      4      -3.1915      1.00000
      5      -0.0035      1.00000
      6       3.8542     -0.00000
      7       5.3441     -0.00000
      8       6.2506     -0.00000
      9       6.7283     -0.00000
     10       8.1034     -0.00000
     11       8.2450      0.00000
     12       8.6348      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1140      1.00000
      2      -6.6830      1.00000
      3      -4.6814      1.00000
      4      -1.7292      1.00000
      5       1.2083      1.00000
      6       2.1238      1.00014
      7       3.4446     -0.00000
      8       5.2384     -0.00000
      9       5.4891     -0.00000
     10       7.4010     -0.00000
     11       7.9498     -0.00000
     12       9.4143      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1140      1.00000
      2      -6.6830      1.00000
      3      -4.6814      1.00000
      4      -1.7292      1.00000
      5       1.2083      1.00000
      6       2.1238      1.00014
      7       3.4446     -0.00000
      8       5.2384     -0.00000
      9       5.4891     -0.00000
     10       7.4010     -0.00000
     11       7.9498     -0.00000
     12       9.7093      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1140      1.00000
      2      -6.6830      1.00000
      3      -4.6814      1.00000
      4      -1.7292      1.00000
      5       1.2083      1.00000
      6       2.1238      1.00014
      7       3.4446     -0.00000
      8       5.2384     -0.00000
      9       5.4891     -0.00000
     10       7.4010     -0.00000
     11       7.9498     -0.00000
     12       9.3032      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2337      1.00000
      2      -4.7949      1.00000
      3      -2.8110      1.00000
      4      -1.2777      1.00000
      5      -0.1794      1.00000
      6       0.7557      1.00000
      7       2.3742      1.02023
      8       3.4127     -0.00000
      9       5.1648     -0.00000
     10       7.0048     -0.00000
     11       7.9180     -0.00000
     12       9.3759      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2337      1.00000
      2      -4.7949      1.00000
      3      -2.8110      1.00000
      4      -1.2777      1.00000
      5      -0.1794      1.00000
      6       0.7557      1.00000
      7       2.3742      1.02023
      8       3.4127     -0.00000
      9       5.1648     -0.00000
     10       7.0048     -0.00000
     11       7.9180     -0.00000
     12       9.0115      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2337      1.00000
      2      -4.7949      1.00000
      3      -2.8110      1.00000
      4      -1.2777      1.00000
      5      -0.1794      1.00000
      6       0.7557      1.00000
      7       2.3742      1.02023
      8       3.4127     -0.00000
      9       5.1648     -0.00000
     10       7.0048     -0.00000
     11       7.9180     -0.00000
     12       9.3128      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9501      1.00000
      2      -3.9157      1.00000
      3      -2.5499      1.00000
      4      -2.4916      1.00000
      5      -0.8373      1.00000
      6       0.0298      1.00000
      7       2.4577      1.03542
      8       2.8514      0.03300
      9       5.2861     -0.00000
     10       5.7551     -0.00000
     11       8.6081      0.00000
     12       9.0976      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9501      1.00000
      2      -3.9157      1.00000
      3      -2.5499      1.00000
      4      -2.4916      1.00000
      5      -0.8373      1.00000
      6       0.0298      1.00000
      7       2.4577      1.03542
      8       2.8514      0.03299
      9       5.2861     -0.00000
     10       5.7551     -0.00000
     11       8.6081      0.00000
     12       9.0977      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9501      1.00000
      2      -3.9157      1.00000
      3      -2.5499      1.00000
      4      -2.4916      1.00000
      5      -0.8373      1.00000
      6       0.0298      1.00000
      7       2.4577      1.03542
      8       2.8514      0.03299
      9       5.2861     -0.00000
     10       5.7551     -0.00000
     11       8.6081      0.00000
     12       9.0973      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8206      1.00000
      2      -9.4041      1.00000
      3      -7.4131      1.00000
      4      -4.4685      1.00000
      5      -1.2402      1.00000
      6       2.8413      0.04805
      7       5.0739     -0.00000
      8       7.0481     -0.00000
      9       7.2465     -0.00000
     10      10.6754      0.00000
     11      10.7373      0.00000
     12      11.4258      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8206      1.00000
      2      -9.4041      1.00000
      3      -7.4131      1.00000
      4      -4.4685      1.00000
      5      -1.2402      1.00000
      6       2.8413      0.04805
      7       5.0739     -0.00000
      8       7.0481     -0.00000
      9       7.2465     -0.00000
     10      10.6754      0.00000
     11      10.7373      0.00000
     12      11.4247      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8206      1.00000
      2      -9.4041      1.00000
      3      -7.4131      1.00000
      4      -4.4685      1.00000
      5      -1.2402      1.00000
      6       2.8413      0.04805
      7       5.0739     -0.00000
      8       7.0481     -0.00000
      9       7.2465     -0.00000
     10      10.6754      0.00000
     11      10.7373      0.00000
     12      11.4273      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5729      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5761     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5729      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5761     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5729      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5761     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5729      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5761     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5729      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5761     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9887      1.00000
      2      -8.5681      1.00000
      3      -6.5729      1.00000
      4      -3.6160      1.00000
      5      -0.4117      1.00000
      6       3.5761     -0.00000
      7       5.7244     -0.00000
      8       7.1009     -0.00000
      9       7.7459     -0.00000
     10       8.1701      0.00000
     11       8.5193      0.00000
     12       9.5003      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9393      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9394      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9393      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9393      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9393      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7395      1.00000
      2      -7.3120      1.00000
      3      -5.3115      1.00000
      4      -2.3479      1.00000
      5       0.7925      1.00000
      6       3.5835     -0.00000
      7       4.7748     -0.00000
      8       5.3675     -0.00000
      9       6.7269     -0.00000
     10       7.0822     -0.00000
     11       8.1512     -0.00000
     12       8.9393      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0702      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7237      0.42660
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3272      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0702      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7237      0.42660
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3272      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0702      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7237      0.42660
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3272      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0702      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7237      0.42660
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3273      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0702      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7237      0.42660
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3273      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0702      1.00000
      2      -5.6337      1.00000
      3      -3.6346      1.00000
      4      -0.7649      1.00000
      5       0.4526      1.00000
      6       1.9131      1.00000
      7       2.7237      0.42660
      8       3.9421     -0.00000
      9       6.1061     -0.00000
     10       6.6972     -0.00000
     11       7.5856     -0.00000
     12       8.3272      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7804      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7804      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7804      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7804      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7804      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9781      1.00000
      2      -3.5412      1.00000
      3      -2.4786      1.00000
      4      -1.6836      1.00000
      5      -0.9357      1.00000
      6       0.9808      1.00000
      7       1.7804      1.00000
      8       3.9906     -0.00000
      9       4.5395     -0.00000
     10       6.7222     -0.00000
     11       7.1392     -0.00000
     12       8.0960     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9479      1.00000
      2      -7.5215      1.00000
      3      -5.5217      1.00000
      4      -2.5569      1.00000
      5       0.6055      1.00000
      6       4.3219     -0.00000
      7       5.6674     -0.00000
      8       6.1253     -0.00000
      9       6.8408     -0.00000
     10       7.1655     -0.00000
     11       7.3101     -0.00000
     12       8.7109      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9479      1.00000
      2      -7.5215      1.00000
      3      -5.5217      1.00000
      4      -2.5569      1.00000
      5       0.6055      1.00000
      6       4.3219     -0.00000
      7       5.6674     -0.00000
      8       6.1253     -0.00000
      9       6.8408     -0.00000
     10       7.1655     -0.00000
     11       7.3101     -0.00000
     12       8.7109      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9479      1.00000
      2      -7.5215      1.00000
      3      -5.5217      1.00000
      4      -2.5569      1.00000
      5       0.6055      1.00000
      6       4.3219     -0.00000
      7       5.6674     -0.00000
      8       6.1253     -0.00000
      9       6.8408     -0.00000
     10       7.1655     -0.00000
     11       7.3101     -0.00000
     12       8.7109      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0534      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49338
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9956     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0534      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49339
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9956     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0534      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49338
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9956     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0534      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49338
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9956     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0534      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49338
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9956     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4880      1.00000
      2      -6.0534      1.00000
      3      -4.0515      1.00000
      4      -1.1086      1.00000
      5       1.7904      1.00000
      6       2.7103      0.49338
      7       4.0144     -0.00000
      8       4.7461     -0.00000
      9       5.6679     -0.00000
     10       5.9956     -0.00000
     11       6.6754     -0.00000
     12       7.7944     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9199     -0.03077
      8       3.7577     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6504     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9199     -0.03077
      8       3.7577     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6504     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9199     -0.03077
      8       3.7577     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6502     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9199     -0.03077
      8       3.7577     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6502     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9199     -0.03077
      8       3.7577     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6501     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.1651      1.00000
      3      -2.1886      1.00000
      4      -0.6621      1.00000
      5       0.4200      1.00000
      6       1.3499      1.00000
      7       2.9199     -0.03077
      8       3.7577     -0.00000
      9       4.4351     -0.00000
     10       5.4420     -0.00000
     11       6.2290     -0.00000
     12       7.6503     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3259      1.00000
      2      -3.2861      1.00000
      3      -1.9178      1.00000
      4      -1.8783      1.00000
      5      -0.2389      1.00000
      6       0.6508      1.00000
      7       2.9416     -0.03511
      8       3.1714     -0.00254
      9       4.2821     -0.00000
     10       5.6100     -0.00000
     11       6.0021     -0.00000
     12       6.4930     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3259      1.00000
      2      -3.2861      1.00000
      3      -1.9178      1.00000
      4      -1.8783      1.00000
      5      -0.2389      1.00000
      6       0.6508      1.00000
      7       2.9416     -0.03511
      8       3.1714     -0.00254
      9       4.2821     -0.00000
     10       5.6100     -0.00000
     11       6.0021     -0.00000
     12       6.4930     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3259      1.00000
      2      -3.2861      1.00000
      3      -1.9178      1.00000
      4      -1.8783      1.00000
      5      -0.2389      1.00000
      6       0.6508      1.00000
      7       2.9416     -0.03511
      8       3.1714     -0.00254
      9       4.2821     -0.00000
     10       5.6100     -0.00000
     11       6.0021     -0.00000
     12       6.4930     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8156      1.00000
      2      -4.3742      1.00000
      3      -2.3864      1.00000
      4       0.3795      1.00000
      5       1.5022      1.00000
      6       1.7936      1.00000
      7       2.9795     -0.03291
      8       3.2729     -0.00024
      9       4.0498     -0.00000
     10       4.7834     -0.00000
     11       5.6202     -0.00000
     12       7.3956     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8156      1.00000
      2      -4.3742      1.00000
      3      -2.3864      1.00000
      4       0.3795      1.00000
      5       1.5022      1.00000
      6       1.7936      1.00000
      7       2.9795     -0.03291
      8       3.2729     -0.00024
      9       4.0498     -0.00000
     10       4.7834     -0.00000
     11       5.6202     -0.00000
     12       7.3956     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8156      1.00000
      2      -4.3742      1.00000
      3      -2.3864      1.00000
      4       0.3795      1.00000
      5       1.5022      1.00000
      6       1.7936      1.00000
      7       2.9795     -0.03291
      8       3.2729     -0.00024
      9       4.0498     -0.00000
     10       4.7834     -0.00000
     11       5.6202     -0.00000
     12       7.3956     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7228      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7925     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7228      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7925     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7228      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7925     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7228      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7925     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7228      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7925     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7228      1.00000
      2      -2.2908      1.00000
      3      -1.2338      1.00000
      4      -0.4795      1.00000
      5       0.2833      1.00000
      6       1.1624      1.00000
      7       2.1176      1.00013
      8       2.2855      1.00559
      9       3.5731     -0.00000
     10       4.8081     -0.00000
     11       5.5421     -0.00000
     12       5.7925     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4843      1.00000
      2      -1.4120      1.00000
      3      -1.4115      1.00000
      4      -0.1039      1.00000
      5      -0.0978      1.00000
      6      -0.0511      1.00000
      7       1.6459      1.00000
      8       1.6497      1.00000
      9       3.1369     -0.00474
     10       4.9603     -0.00000
     11       5.3726     -0.00000
     12       5.3732     -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  15.775  -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  23.556  -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  15.775  -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
116.086 -62.003   0.000  -0.192  -0.000  -0.000  -0.007   0.000
-62.003  33.117  -0.000   0.093   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.112   0.000  -0.000  -0.327  -0.000   0.000
 -0.192   0.093   0.000   1.677   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
 -0.007   0.005  -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      0.0014
    FORHF :  cpu time    266.0259: real time    267.9973
    FORNL :  cpu time      0.3676: real time      0.3737
    FORCOR:  cpu time      1.8707: real time      1.8819
    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
 -----------------------------------------------------------------------------------------------
   0.124E-05 -.106E-05 0.158E+03   0.410E-13 0.247E-13 -.157E+03   -.983E-06 0.130E-05 -.113E+01
   -.173E-05 0.854E-06 0.542E+02   -.153E-12 -.909E-13 -.539E+02   0.248E-05 -.931E-06 -.244E+00
   0.543E-07 0.165E-05 -.541E+02   0.161E-12 0.973E-13 0.539E+02   -.444E-06 -.161E-05 0.229E+00
   0.201E-06 -.988E-06 -.158E+03   -.475E-13 -.263E-13 0.157E+03   -.163E-06 0.150E-05 0.115E+01
 -----------------------------------------------------------------------------------------------
   -.114E-05 -.400E-07 -.257E-01   0.721E-15 0.484E-14 0.000E+00   0.887E-06 0.259E-06 0.354E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.022029
      1.42873      0.82488      2.33311        -0.000000     -0.000001     -0.009147
      2.85746      1.64976      4.58659         0.000001      0.000001     -0.007367
      0.00000      0.00000      6.91676        -0.000000      0.000000     -0.005515
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.022034


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94613470 eV

  energy  without entropy=      -10.94431409  energy(sigma->0) =      -10.94552783
 
 d Force = 0.2142741E-05[ 0.736E-05,-0.307E-05]  d Energy = 0.1461322E-04-0.125E-04
 d Force =-0.1588158E+00[-0.159E+00,-0.159E+00]  d Ewald  =-0.1588158E+00 0.104E-09


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


    POTLOK:  cpu time      1.8684: real time      1.8800


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.409E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0302
 eigenvalue spectrum of G is  1.0302


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


    WAVPRE:  cpu time      0.0054: real time      0.1390
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0539: real time      0.0541
    POTLOK:  cpu time      1.8646: real time      1.8770
    EDDIAG:  cpu time    322.4270: real time    325.1429
    CHARGE:  cpu time      0.2009: real time      0.2026
 writing wavefunctions
     LOOP+:  cpu time   2868.0027: real time   2892.6595


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


    POTLOK:  cpu time      0.6429: real time      0.6486
    SETDIJ:  cpu time      1.2218: real time      1.2279
    TRIAL :  cpu time    322.3404: real time    325.0332
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    324.4165: real time    327.1239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5014319E-03  (-0.1412438E-02)
 number of electron      12.0000000 magnetization      -0.0000213
 augmentation part       -0.0005272 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60283207
  -Hartree energ DENC   =      -525.80345642
  -exchange      EXHF   =        26.62411047
  -V(xc)+E(xc)   XCENC  =       -66.84918580
  PAW double counting   =     81274.12228840   -81193.36359796
  entropy T*S    EENTRO =        -0.00185655
  eigenvalues    EBANDS =       -35.18617476
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94562762 eV

  energy without entropy =      -10.94377107  energy(sigma->0) =      -10.94500877
  exchange ACFDT corr.  =        -0.00364261  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6480
    SETDIJ:  cpu time      1.2212: real time      1.2270
    TRIAL :  cpu time    322.4952: real time    325.1672
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    324.5637: real time    327.2490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4030568E-03  ( 0.3238708E-04)
 number of electron      12.0000000 magnetization      -0.0000209
 augmentation part       -0.0005284 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60283207
  -Hartree energ DENC   =      -525.92840455
  -exchange      EXHF   =        26.62472085
  -V(xc)+E(xc)   XCENC  =       -66.84897579
  PAW double counting   =     81276.04422708   -81195.28556027
  entropy T*S    EENTRO =        -0.00184081
  eigenvalues    EBANDS =       -35.06244666
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94603068 eV

  energy without entropy =      -10.94418987  energy(sigma->0) =      -10.94541708
  exchange ACFDT corr.  =        -0.00362234  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6480
    SETDIJ:  cpu time      1.2175: real time      1.2231
    TRIAL :  cpu time    322.8323: real time    325.4923
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.8972: real time    327.5707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4582840E-04  (-0.3914484E-03)
 number of electron      12.0000000 magnetization      -0.0000205
 augmentation part       -0.0005278 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60283207
  -Hartree energ DENC   =      -526.01172796
  -exchange      EXHF   =        26.62515393
  -V(xc)+E(xc)   XCENC  =       -66.84882242
  PAW double counting   =     81277.96451924   -81197.20587628
  entropy T*S    EENTRO =        -0.00184020
  eigenvalues    EBANDS =       -34.97965577
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94598485 eV

  energy without entropy =      -10.94414465  energy(sigma->0) =      -10.94537145
  exchange ACFDT corr.  =        -0.00360725  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2196: real time      1.2254
    TRIAL :  cpu time    323.0427: real time    325.7018
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    325.1104: real time    327.7826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275753E-03  ( 0.1237450E-04)
 number of electron      12.0000000 magnetization      -0.0000200
 augmentation part       -0.0005261 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60283207
  -Hartree energ DENC   =      -526.00114598
  -exchange      EXHF   =        26.62512300
  -V(xc)+E(xc)   XCENC  =       -66.84882240
  PAW double counting   =     81279.39299076   -81198.63435794
  entropy T*S    EENTRO =        -0.00184649
  eigenvalues    EBANDS =       -34.99032490
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94611242 eV

  energy without entropy =      -10.94426593  energy(sigma->0) =      -10.94549693
  exchange ACFDT corr.  =        -0.00360680  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2223: real time      1.2282
    TRIAL :  cpu time    322.8620: real time    325.5210
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    324.9321: real time    327.6043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2048672E-04  (-0.1068802E-03)
 number of electron      12.0000000 magnetization      -0.0000196
 augmentation part       -0.0005246 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60283207
  -Hartree energ DENC   =      -525.95275169
  -exchange      EXHF   =        26.62489136
  -V(xc)+E(xc)   XCENC  =       -66.84888945
  PAW double counting   =     81280.71517410   -81199.95653218
  entropy T*S    EENTRO =        -0.00184978
  eigenvalues    EBANDS =       -35.03840281
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94609194 eV

  energy without entropy =      -10.94424216  energy(sigma->0) =      -10.94547535
  exchange ACFDT corr.  =        -0.00361296  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2168: real time      1.2223
    TRIAL :  cpu time    322.3021: real time    324.9667
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    324.3660: real time    327.0436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3834111E-04  ( 0.5059336E-05)
 number of electron      12.0000000 magnetization      -0.0000191
 augmentation part       -0.0005236 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60283207
  -Hartree energ DENC   =      -525.93055939
  -exchange      EXHF   =        26.62478667
  -V(xc)+E(xc)   XCENC  =       -66.84891770
  PAW double counting   =     81282.32717103   -81201.56851945
  entropy T*S    EENTRO =        -0.00184763
  eigenvalues    EBANDS =       -35.06050688
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613028 eV

  energy without entropy =      -10.94428265  energy(sigma->0) =      -10.94551440
  exchange ACFDT corr.  =        -0.00361609  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2158: real time      1.2213
    TRIAL :  cpu time    322.0007: real time    324.6727
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.0638: real time    326.7488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8322386E-05  (-0.2975396E-04)
 number of electron      12.0000000 magnetization      -0.0000187
 augmentation part       -0.0005228 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60283207
  -Hartree energ DENC   =      -525.94257490
  -exchange      EXHF   =        26.62484984
  -V(xc)+E(xc)   XCENC  =       -66.84889408
  PAW double counting   =     81284.24017124   -81203.48151958
  entropy T*S    EENTRO =        -0.00184434
  eigenvalues    EBANDS =       -35.04857206
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612196 eV

  energy without entropy =      -10.94427762  energy(sigma->0) =      -10.94550718
  exchange ACFDT corr.  =        -0.00361407  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2167: real time      1.2223
    TRIAL :  cpu time    322.9447: real time    325.5887
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    325.0096: real time    327.6668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1214624E-04  ( 0.1500675E-05)
 number of electron      12.0000000 magnetization      -0.0000182
 augmentation part       -0.0005222 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60283207
  -Hartree energ DENC   =      -525.96196362
  -exchange      EXHF   =        26.62494514
  -V(xc)+E(xc)   XCENC  =       -66.84886242
  PAW double counting   =     81286.03877532   -81205.28012885
  entropy T*S    EENTRO =        -0.00184339
  eigenvalues    EBANDS =       -35.02932056
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613410 eV

  energy without entropy =      -10.94429071  energy(sigma->0) =      -10.94551964
  exchange ACFDT corr.  =        -0.00361099  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6418: real time      0.6476
    SETDIJ:  cpu time      1.2157: real time      1.2210
    TRIAL :  cpu time    321.6552: real time    324.2920
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.1269: real time    324.8255
    CHARGE:  cpu time      0.2011: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    645.8444: real time    651.1932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3063338E-05  (-0.7846406E-05)
 number of electron      12.0000000 magnetization      -0.0000178
 augmentation part       -0.0005216 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60283207
  -Hartree energ DENC   =      -525.96839335
  -exchange      EXHF   =        26.62494197
  -V(xc)+E(xc)   XCENC  =       -66.84885363
  PAW double counting   =     81287.38897740   -81206.63033030
  entropy T*S    EENTRO =        -0.00184468
  eigenvalues    EBANDS =       -35.02292810
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613104 eV

  energy without entropy =      -10.94428636  energy(sigma->0) =      -10.94551614
  exchange ACFDT corr.  =        -0.00361016  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0729


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4586       2 -70.3322       3 -70.3202       4 -70.4329
 
 
 
 E-fermi :   2.7049     XC(G=0):  -4.7625     alpha+bet : -8.1680

 Fermi energy:         2.7049079913

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4470      1.00000
      2     -10.0317      1.00000
      3      -8.0438      1.00000
      4      -5.1116      1.00000
      5      -1.8674      1.00000
      6       2.2440      1.00263
      7       4.5490     -0.00000
      8       6.5405     -0.00000
      9       6.7545     -0.00000
     10      10.8385      0.00000
     11      10.9158      0.00000
     12      15.4429      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2391      1.00000
      2      -9.8229      1.00000
      3      -7.8339      1.00000
      4      -4.8974      1.00000
      5      -1.6583      1.00000
      6       2.4468      1.03482
      7       4.7258     -0.00000
      8       6.7128     -0.00000
      9       6.9227     -0.00000
     10      10.9782      0.00000
     11      11.0319      0.00000
     12      12.5485      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2391      1.00000
      2      -9.8229      1.00000
      3      -7.8339      1.00000
      4      -4.8974      1.00000
      5      -1.6583      1.00000
      6       2.4468      1.03482
      7       4.7258     -0.00000
      8       6.7128     -0.00000
      9       6.9227     -0.00000
     10      10.9782      0.00000
     11      11.0319      0.00000
     12      12.5485      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2391      1.00000
      2      -9.8229      1.00000
      3      -7.8339      1.00000
      4      -4.8974      1.00000
      5      -1.6583      1.00000
      6       2.4468      1.03482
      7       4.7258     -0.00000
      8       6.7128     -0.00000
      9       6.9227     -0.00000
     10      10.9782      0.00000
     11      11.0319      0.00000
     12      12.5485      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.1963      1.00000
      3      -7.2041      1.00000
      4      -4.2565      1.00000
      5      -1.0335      1.00000
      6       3.0300     -0.02197
      7       5.2444     -0.00000
      8       7.1947     -0.00000
      9       7.3876     -0.00000
     10       9.0354      0.00000
     11      10.0506      0.00000
     12      11.4515      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.1963      1.00000
      3      -7.2041      1.00000
      4      -4.2565      1.00000
      5      -1.0335      1.00000
      6       3.0300     -0.02197
      7       5.2444     -0.00000
      8       7.1947     -0.00000
      9       7.3876     -0.00000
     10       9.0354      0.00000
     11      10.0506      0.00000
     12      11.4515      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.1963      1.00000
      3      -7.2041      1.00000
      4      -4.2565      1.00000
      5      -1.0335      1.00000
      6       3.0300     -0.02197
      7       5.2444     -0.00000
      8       7.1947     -0.00000
      9       7.3876     -0.00000
     10       9.0354      0.00000
     11      10.0506      0.00000
     12      11.4515      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.1508      1.00000
      3      -6.1536      1.00000
      4      -3.1930      1.00000
      5      -0.0047      1.00000
      6       3.8529     -0.00000
      7       5.3423     -0.00000
      8       6.2509     -0.00000
      9       6.7270     -0.00000
     10       8.1039     -0.00000
     11       8.2445      0.00000
     12       8.6339      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.1508      1.00000
      3      -6.1536      1.00000
      4      -3.1930      1.00000
      5      -0.0047      1.00000
      6       3.8529     -0.00000
      7       5.3423     -0.00000
      8       6.2509     -0.00000
      9       6.7270     -0.00000
     10       8.1039     -0.00000
     11       8.2445      0.00000
     12       8.6339      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.1508      1.00000
      3      -6.1536      1.00000
      4      -3.1930      1.00000
      5      -0.0047      1.00000
      6       3.8529     -0.00000
      7       5.3423     -0.00000
      8       6.2509     -0.00000
      9       6.7270     -0.00000
     10       8.1039     -0.00000
     11       8.2445      0.00000
     12       8.6339      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1167      1.00000
      2      -6.6841      1.00000
      3      -4.6825      1.00000
      4      -1.7307      1.00000
      5       1.2067      1.00000
      6       2.1219      1.00014
      7       3.4436     -0.00000
      8       5.2376     -0.00000
      9       5.4875     -0.00000
     10       7.4015     -0.00000
     11       7.9483     -0.00000
     12       9.4573      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1167      1.00000
      2      -6.6841      1.00000
      3      -4.6825      1.00000
      4      -1.7307      1.00000
      5       1.2067      1.00000
      6       2.1219      1.00014
      7       3.4436     -0.00000
      8       5.2376     -0.00000
      9       5.4875     -0.00000
     10       7.4015     -0.00000
     11       7.9483     -0.00000
     12       9.4822      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1167      1.00000
      2      -6.6841      1.00000
      3      -4.6825      1.00000
      4      -1.7307      1.00000
      5       1.2067      1.00000
      6       2.1219      1.00014
      7       3.4436     -0.00000
      8       5.2376     -0.00000
      9       5.4875     -0.00000
     10       7.4015     -0.00000
     11       7.9483     -0.00000
     12      10.0025      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2364      1.00000
      2      -4.7960      1.00000
      3      -2.8121      1.00000
      4      -1.2802      1.00000
      5      -0.1806      1.00000
      6       0.7547      1.00000
      7       2.3731      1.02021
      8       3.4115     -0.00000
      9       5.1633     -0.00000
     10       7.0035     -0.00000
     11       7.9169     -0.00000
     12       9.4911      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2364      1.00000
      2      -4.7960      1.00000
      3      -2.8121      1.00000
      4      -1.2802      1.00000
      5      -0.1806      1.00000
      6       0.7547      1.00000
      7       2.3731      1.02021
      8       3.4115     -0.00000
      9       5.1633     -0.00000
     10       7.0035     -0.00000
     11       7.9169     -0.00000
     12       9.2763      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2364      1.00000
      2      -4.7960      1.00000
      3      -2.8121      1.00000
      4      -1.2802      1.00000
      5      -0.1806      1.00000
      6       0.7547      1.00000
      7       2.3731      1.02021
      8       3.4115     -0.00000
      9       5.1633     -0.00000
     10       7.0035     -0.00000
     11       7.9169     -0.00000
     12       9.0785      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9527      1.00000
      2      -3.9183      1.00000
      3      -2.5513      1.00000
      4      -2.4924      1.00000
      5      -0.8384      1.00000
      6       0.0289      1.00000
      7       2.4567      1.03541
      8       2.8495      0.03376
      9       5.2851     -0.00000
     10       5.7538     -0.00000
     11       8.6069      0.00000
     12       9.0988      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9527      1.00000
      2      -3.9183      1.00000
      3      -2.5513      1.00000
      4      -2.4924      1.00000
      5      -0.8384      1.00000
      6       0.0289      1.00000
      7       2.4567      1.03541
      8       2.8495      0.03376
      9       5.2851     -0.00000
     10       5.7538     -0.00000
     11       8.6069      0.00000
     12       9.1033      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9527      1.00000
      2      -3.9183      1.00000
      3      -2.5513      1.00000
      4      -2.4924      1.00000
      5      -0.8384      1.00000
      6       0.0289      1.00000
      7       2.4567      1.03541
      8       2.8495      0.03376
      9       5.2851     -0.00000
     10       5.7538     -0.00000
     11       8.6069      0.00000
     12       9.0960      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8233      1.00000
      2      -9.4052      1.00000
      3      -7.4141      1.00000
      4      -4.4699      1.00000
      5      -1.2414      1.00000
      6       2.8401      0.04945
      7       5.0745     -0.00000
      8       7.0490     -0.00000
      9       7.2460     -0.00000
     10      10.6737      0.00000
     11      10.7351      0.00000
     12      11.4231      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8233      1.00000
      2      -9.4052      1.00000
      3      -7.4141      1.00000
      4      -4.4699      1.00000
      5      -1.2414      1.00000
      6       2.8401      0.04945
      7       5.0745     -0.00000
      8       7.0490     -0.00000
      9       7.2460     -0.00000
     10      10.6737      0.00000
     11      10.7351      0.00000
     12      11.4244      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8233      1.00000
      2      -9.4052      1.00000
      3      -7.4141      1.00000
      4      -4.4699      1.00000
      5      -1.2414      1.00000
      6       2.8401      0.04945
      7       5.0745     -0.00000
      8       7.0490     -0.00000
      9       7.2460     -0.00000
     10      10.6737      0.00000
     11      10.7351      0.00000
     12      11.4218      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4980      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4980      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4980      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
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      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4979      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4980      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4981      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7913      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9351      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7913      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9351      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7913      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9351      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7913      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9351      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7913      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9351      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7913      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9351      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7227      0.42773
      8       3.9410     -0.00000
      9       6.1048     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3309      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7227      0.42774
      8       3.9410     -0.00000
      9       6.1048     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3311      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7227      0.42774
      8       3.9410     -0.00000
      9       6.1048     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3311      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7227      0.42773
      8       3.9410     -0.00000
      9       6.1048     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3311      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7227      0.42774
      8       3.9410     -0.00000
      9       6.1048     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3311      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7227      0.42774
      8       3.9410     -0.00000
      9       6.1048     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3311      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9367      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1375     -0.00000
     12       8.0950     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9367      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1375     -0.00000
     12       8.0950     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9367      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1375     -0.00000
     12       8.0950     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9367      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1375     -0.00000
     12       8.0950     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9367      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1375     -0.00000
     12       8.0950     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9367      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1375     -0.00000
     12       8.0950     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9505      1.00000
      2      -7.5226      1.00000
      3      -5.5227      1.00000
      4      -2.5584      1.00000
      5       0.6043      1.00000
      6       4.3206     -0.00000
      7       5.6655     -0.00000
      8       6.1233     -0.00000
      9       6.8409     -0.00000
     10       7.1648     -0.00000
     11       7.3085     -0.00000
     12       8.7095      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9505      1.00000
      2      -7.5226      1.00000
      3      -5.5227      1.00000
      4      -2.5584      1.00000
      5       0.6043      1.00000
      6       4.3206     -0.00000
      7       5.6655     -0.00000
      8       6.1233     -0.00000
      9       6.8409     -0.00000
     10       7.1648     -0.00000
     11       7.3085     -0.00000
     12       8.7095      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9505      1.00000
      2      -7.5226      1.00000
      3      -5.5227      1.00000
      4      -2.5584      1.00000
      5       0.6043      1.00000
      6       4.3206     -0.00000
      7       5.6655     -0.00000
      8       6.1233     -0.00000
      9       6.8409     -0.00000
     10       7.1648     -0.00000
     11       7.3085     -0.00000
     12       8.7095      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0544      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49119
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6668     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7942     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0544      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49119
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6668     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7942     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0544      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49119
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6668     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7942     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0544      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49119
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6668     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7942     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0544      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49119
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6668     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7942     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0544      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49119
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6668     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7942     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03075
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6496     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03075
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6498     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03075
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6500     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03075
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6500     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03075
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6498     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03075
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6500     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3285      1.00000
      2      -3.2887      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2400      1.00000
      6       0.6499      1.00000
      7       2.9406     -0.03506
      8       3.1692     -0.00254
      9       4.2799     -0.00000
     10       5.6093     -0.00000
     11       6.0014     -0.00000
     12       6.4916     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3285      1.00000
      2      -3.2887      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2400      1.00000
      6       0.6499      1.00000
      7       2.9406     -0.03506
      8       3.1692     -0.00254
      9       4.2799     -0.00000
     10       5.6093     -0.00000
     11       6.0014     -0.00000
     12       6.4916     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3285      1.00000
      2      -3.2887      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2400      1.00000
      6       0.6499      1.00000
      7       2.9406     -0.03506
      8       3.1692     -0.00254
      9       4.2799     -0.00000
     10       5.6093     -0.00000
     11       6.0014     -0.00000
     12       6.4916     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8182      1.00000
      2      -4.3753      1.00000
      3      -2.3875      1.00000
      4       0.3778      1.00000
      5       1.4996      1.00000
      6       1.7914      1.00000
      7       2.9790     -0.03290
      8       3.2716     -0.00023
      9       4.0488     -0.00000
     10       4.7824     -0.00000
     11       5.6192     -0.00000
     12       7.3944     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8182      1.00000
      2      -4.3753      1.00000
      3      -2.3875      1.00000
      4       0.3778      1.00000
      5       1.4996      1.00000
      6       1.7914      1.00000
      7       2.9790     -0.03290
      8       3.2716     -0.00023
      9       4.0488     -0.00000
     10       4.7824     -0.00000
     11       5.6192     -0.00000
     12       7.3944     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8182      1.00000
      2      -4.3753      1.00000
      3      -2.3875      1.00000
      4       0.3778      1.00000
      5       1.4996      1.00000
      6       1.7914      1.00000
      7       2.9790     -0.03290
      8       3.2716     -0.00023
      9       4.0488     -0.00000
     10       4.7824     -0.00000
     11       5.6192     -0.00000
     12       7.3944     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4870      1.00000
      2      -1.4150      1.00000
      3      -1.4137      1.00000
      4      -0.1048      1.00000
      5      -0.0984      1.00000
      6      -0.0530      1.00000
      7       1.6409      1.00000
      8       1.6531      1.00000
      9       3.1359     -0.00475
     10       4.9600     -0.00000
     11       5.3675     -0.00000
     12       5.3744     -0.00000
 Fermi energy:         2.7049079913

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4470      1.00000
      2     -10.0317      1.00000
      3      -8.0438      1.00000
      4      -5.1116      1.00000
      5      -1.8675      1.00000
      6       2.2439      1.00263
      7       4.5490     -0.00000
      8       6.5405     -0.00000
      9       6.7545     -0.00000
     10      10.8385      0.00000
     11      10.9158      0.00000
     12      15.4408      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2391      1.00000
      2      -9.8229      1.00000
      3      -7.8339      1.00000
      4      -4.8974      1.00000
      5      -1.6584      1.00000
      6       2.4468      1.03482
      7       4.7258     -0.00000
      8       6.7128     -0.00000
      9       6.9227     -0.00000
     10      10.9782      0.00000
     11      11.0319      0.00000
     12      12.5485      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2391      1.00000
      2      -9.8229      1.00000
      3      -7.8339      1.00000
      4      -4.8974      1.00000
      5      -1.6584      1.00000
      6       2.4468      1.03482
      7       4.7258     -0.00000
      8       6.7128     -0.00000
      9       6.9227     -0.00000
     10      10.9782      0.00000
     11      11.0319      0.00000
     12      12.5485      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2391      1.00000
      2      -9.8229      1.00000
      3      -7.8339      1.00000
      4      -4.8974      1.00000
      5      -1.6584      1.00000
      6       2.4468      1.03482
      7       4.7258     -0.00000
      8       6.7128     -0.00000
      9       6.9227     -0.00000
     10      10.9782      0.00000
     11      11.0319      0.00000
     12      12.5485      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.1963      1.00000
      3      -7.2041      1.00000
      4      -4.2565      1.00000
      5      -1.0335      1.00000
      6       3.0300     -0.02198
      7       5.2444     -0.00000
      8       7.1947     -0.00000
      9       7.3876     -0.00000
     10       9.0354      0.00000
     11      10.0506      0.00000
     12      11.4514      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.1963      1.00000
      3      -7.2041      1.00000
      4      -4.2565      1.00000
      5      -1.0335      1.00000
      6       3.0300     -0.02198
      7       5.2444     -0.00000
      8       7.1947     -0.00000
      9       7.3876     -0.00000
     10       9.0354      0.00000
     11      10.0506      0.00000
     12      11.4514      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.1963      1.00000
      3      -7.2041      1.00000
      4      -4.2565      1.00000
      5      -1.0335      1.00000
      6       3.0300     -0.02198
      7       5.2444     -0.00000
      8       7.1947     -0.00000
      9       7.3876     -0.00000
     10       9.0354      0.00000
     11      10.0506      0.00000
     12      11.4514      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.1508      1.00000
      3      -6.1536      1.00000
      4      -3.1930      1.00000
      5      -0.0047      1.00000
      6       3.8529     -0.00000
      7       5.3423     -0.00000
      8       6.2509     -0.00000
      9       6.7270     -0.00000
     10       8.1039     -0.00000
     11       8.2445      0.00000
     12       8.6339      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.1508      1.00000
      3      -6.1536      1.00000
      4      -3.1930      1.00000
      5      -0.0047      1.00000
      6       3.8529     -0.00000
      7       5.3423     -0.00000
      8       6.2509     -0.00000
      9       6.7270     -0.00000
     10       8.1039     -0.00000
     11       8.2445      0.00000
     12       8.6339      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.1508      1.00000
      3      -6.1536      1.00000
      4      -3.1930      1.00000
      5      -0.0047      1.00000
      6       3.8529     -0.00000
      7       5.3423     -0.00000
      8       6.2509     -0.00000
      9       6.7270     -0.00000
     10       8.1039     -0.00000
     11       8.2445      0.00000
     12       8.6339      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1167      1.00000
      2      -6.6841      1.00000
      3      -4.6825      1.00000
      4      -1.7307      1.00000
      5       1.2067      1.00000
      6       2.1219      1.00014
      7       3.4436     -0.00000
      8       5.2376     -0.00000
      9       5.4875     -0.00000
     10       7.4015     -0.00000
     11       7.9483     -0.00000
     12       9.3309      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1167      1.00000
      2      -6.6841      1.00000
      3      -4.6825      1.00000
      4      -1.7307      1.00000
      5       1.2067      1.00000
      6       2.1219      1.00014
      7       3.4436     -0.00000
      8       5.2376     -0.00000
      9       5.4875     -0.00000
     10       7.4015     -0.00000
     11       7.9483     -0.00000
     12       9.4754      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1167      1.00000
      2      -6.6841      1.00000
      3      -4.6825      1.00000
      4      -1.7307      1.00000
      5       1.2067      1.00000
      6       2.1219      1.00014
      7       3.4436     -0.00000
      8       5.2376     -0.00000
      9       5.4875     -0.00000
     10       7.4015     -0.00000
     11       7.9483     -0.00000
     12       9.2883      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2364      1.00000
      2      -4.7960      1.00000
      3      -2.8121      1.00000
      4      -1.2803      1.00000
      5      -0.1806      1.00000
      6       0.7547      1.00000
      7       2.3731      1.02021
      8       3.4115     -0.00000
      9       5.1633     -0.00000
     10       7.0035     -0.00000
     11       7.9169     -0.00000
     12       9.2284      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2364      1.00000
      2      -4.7960      1.00000
      3      -2.8121      1.00000
      4      -1.2803      1.00000
      5      -0.1806      1.00000
      6       0.7547      1.00000
      7       2.3731      1.02021
      8       3.4115     -0.00000
      9       5.1633     -0.00000
     10       7.0035     -0.00000
     11       7.9169     -0.00000
     12       8.9747      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2364      1.00000
      2      -4.7960      1.00000
      3      -2.8121      1.00000
      4      -1.2803      1.00000
      5      -0.1806      1.00000
      6       0.7547      1.00000
      7       2.3731      1.02021
      8       3.4115     -0.00000
      9       5.1633     -0.00000
     10       7.0035     -0.00000
     11       7.9169     -0.00000
     12       9.1305      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9527      1.00000
      2      -3.9183      1.00000
      3      -2.5513      1.00000
      4      -2.4924      1.00000
      5      -0.8384      1.00000
      6       0.0289      1.00000
      7       2.4567      1.03541
      8       2.8495      0.03378
      9       5.2851     -0.00000
     10       5.7538     -0.00000
     11       8.6069      0.00000
     12       9.0961      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9527      1.00000
      2      -3.9183      1.00000
      3      -2.5513      1.00000
      4      -2.4924      1.00000
      5      -0.8384      1.00000
      6       0.0289      1.00000
      7       2.4567      1.03541
      8       2.8495      0.03378
      9       5.2851     -0.00000
     10       5.7538     -0.00000
     11       8.6069      0.00000
     12       9.0962      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9527      1.00000
      2      -3.9183      1.00000
      3      -2.5513      1.00000
      4      -2.4924      1.00000
      5      -0.8384      1.00000
      6       0.0289      1.00000
      7       2.4567      1.03541
      8       2.8495      0.03378
      9       5.2851     -0.00000
     10       5.7538     -0.00000
     11       8.6069      0.00000
     12       9.0959      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8233      1.00000
      2      -9.4052      1.00000
      3      -7.4141      1.00000
      4      -4.4700      1.00000
      5      -1.2414      1.00000
      6       2.8401      0.04947
      7       5.0745     -0.00000
      8       7.0490     -0.00000
      9       7.2460     -0.00000
     10      10.6737      0.00000
     11      10.7351      0.00000
     12      11.4245      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8233      1.00000
      2      -9.4052      1.00000
      3      -7.4141      1.00000
      4      -4.4700      1.00000
      5      -1.2414      1.00000
      6       2.8401      0.04947
      7       5.0745     -0.00000
      8       7.0490     -0.00000
      9       7.2460     -0.00000
     10      10.6737      0.00000
     11      10.7351      0.00000
     12      11.4235      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8233      1.00000
      2      -9.4052      1.00000
      3      -7.4141      1.00000
      4      -4.4700      1.00000
      5      -1.2414      1.00000
      6       2.8401      0.04947
      7       5.0745     -0.00000
      8       7.0490     -0.00000
      9       7.2460     -0.00000
     10      10.6737      0.00000
     11      10.7351      0.00000
     12      11.4262      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4979      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4979      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4979      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4979      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4979      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.5692      1.00000
      3      -6.5739      1.00000
      4      -3.6175      1.00000
      5      -0.4129      1.00000
      6       3.5749     -0.00000
      7       5.7249     -0.00000
      8       7.0995     -0.00000
      9       7.7462     -0.00000
     10       8.1690      0.00000
     11       8.5182      0.00000
     12       9.4979      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7912      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9348      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7912      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9348      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7912      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9348      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7912      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9348      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7912      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9348      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.3131      1.00000
      3      -5.3126      1.00000
      4      -2.3494      1.00000
      5       0.7912      1.00000
      6       3.5814     -0.00000
      7       4.7738     -0.00000
      8       5.3660     -0.00000
      9       6.7266     -0.00000
     10       7.0819     -0.00000
     11       8.1495     -0.00000
     12       8.9348      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7226      0.42785
      8       3.9410     -0.00000
      9       6.1047     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3270      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7226      0.42785
      8       3.9410     -0.00000
      9       6.1047     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3270      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7226      0.42785
      8       3.9410     -0.00000
      9       6.1047     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3270      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7226      0.42785
      8       3.9410     -0.00000
      9       6.1047     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3270      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7226      0.42785
      8       3.9410     -0.00000
      9       6.1047     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3270      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0728      1.00000
      2      -5.6348      1.00000
      3      -3.6357      1.00000
      4      -0.7665      1.00000
      5       0.4502      1.00000
      6       1.9122      1.00000
      7       2.7226      0.42785
      8       3.9410     -0.00000
      9       6.1047     -0.00000
     10       6.6957     -0.00000
     11       7.5837     -0.00000
     12       8.3270      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9368      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1374     -0.00000
     12       8.0950     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9368      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1374     -0.00000
     12       8.0950     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9368      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1374     -0.00000
     12       8.0950     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9368      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1374     -0.00000
     12       8.0950     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9368      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1374     -0.00000
     12       8.0950     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9807      1.00000
      2      -3.5423      1.00000
      3      -2.4812      1.00000
      4      -1.6847      1.00000
      5      -0.9368      1.00000
      6       0.9799      1.00000
      7       1.7790      1.00000
      8       3.9892     -0.00000
      9       4.5382     -0.00000
     10       6.7206     -0.00000
     11       7.1374     -0.00000
     12       8.0950     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9505      1.00000
      2      -7.5226      1.00000
      3      -5.5227      1.00000
      4      -2.5585      1.00000
      5       0.6043      1.00000
      6       4.3206     -0.00000
      7       5.6655     -0.00000
      8       6.1233     -0.00000
      9       6.8409     -0.00000
     10       7.1648     -0.00000
     11       7.3085     -0.00000
     12       8.7095      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9505      1.00000
      2      -7.5226      1.00000
      3      -5.5227      1.00000
      4      -2.5585      1.00000
      5       0.6043      1.00000
      6       4.3206     -0.00000
      7       5.6655     -0.00000
      8       6.1233     -0.00000
      9       6.8409     -0.00000
     10       7.1648     -0.00000
     11       7.3085     -0.00000
     12       8.7095      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9505      1.00000
      2      -7.5226      1.00000
      3      -5.5227      1.00000
      4      -2.5585      1.00000
      5       0.6043      1.00000
      6       4.3206     -0.00000
      7       5.6655     -0.00000
      8       6.1233     -0.00000
      9       6.8409     -0.00000
     10       7.1648     -0.00000
     11       7.3085     -0.00000
     12       8.7095      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0545      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49127
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6667     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7941     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0545      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49128
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6667     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7941     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0545      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49127
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6667     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7941     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0545      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49127
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6667     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7941     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0545      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49127
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6667     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7941     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4907      1.00000
      2      -6.0545      1.00000
      3      -4.0525      1.00000
      4      -1.1101      1.00000
      5       1.7888      1.00000
      6       2.7084      0.49127
      7       4.0134     -0.00000
      8       4.7438     -0.00000
      9       5.6667     -0.00000
     10       5.9950     -0.00000
     11       6.6737     -0.00000
     12       7.7941     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03074
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6494     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03074
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6494     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03074
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6492     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03074
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6492     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03074
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6491     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6088      1.00000
      2      -4.1662      1.00000
      3      -2.1896      1.00000
      4      -0.6647      1.00000
      5       0.4187      1.00000
      6       1.3488      1.00000
      7       2.9190     -0.03074
      8       3.7560     -0.00000
      9       4.4332     -0.00000
     10       5.4408     -0.00000
     11       6.2280     -0.00000
     12       7.6493     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3285      1.00000
      2      -3.2887      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2400      1.00000
      6       0.6499      1.00000
      7       2.9406     -0.03506
      8       3.1692     -0.00254
      9       4.2799     -0.00000
     10       5.6093     -0.00000
     11       6.0014     -0.00000
     12       6.4916     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3285      1.00000
      2      -3.2887      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2400      1.00000
      6       0.6499      1.00000
      7       2.9406     -0.03506
      8       3.1692     -0.00254
      9       4.2799     -0.00000
     10       5.6093     -0.00000
     11       6.0014     -0.00000
     12       6.4916     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3285      1.00000
      2      -3.2887      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2400      1.00000
      6       0.6499      1.00000
      7       2.9406     -0.03506
      8       3.1692     -0.00254
      9       4.2799     -0.00000
     10       5.6093     -0.00000
     11       6.0014     -0.00000
     12       6.4916     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8182      1.00000
      2      -4.3753      1.00000
      3      -2.3875      1.00000
      4       0.3778      1.00000
      5       1.4995      1.00000
      6       1.7914      1.00000
      7       2.9790     -0.03290
      8       3.2716     -0.00023
      9       4.0487     -0.00000
     10       4.7824     -0.00000
     11       5.6192     -0.00000
     12       7.3944     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8182      1.00000
      2      -4.3753      1.00000
      3      -2.3875      1.00000
      4       0.3778      1.00000
      5       1.4995      1.00000
      6       1.7914      1.00000
      7       2.9790     -0.03290
      8       3.2716     -0.00023
      9       4.0487     -0.00000
     10       4.7824     -0.00000
     11       5.6192     -0.00000
     12       7.3944     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8182      1.00000
      2      -4.3753      1.00000
      3      -2.3875      1.00000
      4       0.3778      1.00000
      5       1.4995      1.00000
      6       1.7914      1.00000
      7       2.9790     -0.03290
      8       3.2716     -0.00023
      9       4.0487     -0.00000
     10       4.7824     -0.00000
     11       5.6192     -0.00000
     12       7.3944     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2843      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2844      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7254      1.00000
      2      -2.2919      1.00000
      3      -1.2364      1.00000
      4      -0.4806      1.00000
      5       0.2822      1.00000
      6       1.1598      1.00000
      7       2.1168      1.00013
      8       2.2843      1.00558
      9       3.5719     -0.00000
     10       4.8073     -0.00000
     11       5.5405     -0.00000
     12       5.7914     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4870      1.00000
      2      -1.4150      1.00000
      3      -1.4137      1.00000
      4      -0.1048      1.00000
      5      -0.0984      1.00000
      6      -0.0530      1.00000
      7       1.6409      1.00000
      8       1.6531      1.00000
      9       3.1359     -0.00475
     10       4.9600     -0.00000
     11       5.3674     -0.00000
     12       5.3743     -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  -0.007  -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  15.775  -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
  8.086  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  15.775  -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
116.083 -62.001   0.000  -0.192  -0.000  -0.000  -0.007   0.000
-62.001  33.116  -0.000   0.093   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.112  -0.000  -0.000  -0.327   0.000   0.000
 -0.192   0.093  -0.000   1.677   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
 -0.007   0.005   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      0.0014
    FORHF :  cpu time    266.3355: real time    268.3139
    FORNL :  cpu time      0.3669: real time      0.3719
    FORCOR:  cpu time      1.8624: real time      1.8734
    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
 -----------------------------------------------------------------------------------------------
   -.205E-06 0.259E-07 0.158E+03   0.410E-13 0.247E-13 -.157E+03   0.350E-06 0.838E-07 -.113E+01
   -.722E-06 -.175E-05 0.541E+02   -.158E-12 -.906E-13 -.539E+02   0.805E-06 0.212E-05 -.243E+00
   -.882E-06 -.140E-06 -.541E+02   0.158E-12 0.982E-13 0.539E+02   0.955E-06 0.723E-07 0.228E+00
   -.178E-06 0.202E-07 -.158E+03   -.409E-13 -.275E-13 0.157E+03   0.267E-06 -.113E-06 0.115E+01
 -----------------------------------------------------------------------------------------------
   -.244E-05 -.217E-05 -.410E-02   0.721E-15 0.484E-14 0.000E+00   0.238E-05 0.216E-05 0.796E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.014923
      1.42873      0.82488      2.33311        -0.000001     -0.000000     -0.008098
      2.85746      1.64976      4.58682         0.000001      0.000001     -0.000947
      0.00000      0.00000      6.91728         0.000000     -0.000000     -0.005877
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.003331


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94613104 eV

  energy  without entropy=      -10.94428636  energy(sigma->0) =      -10.94551614
 
 d Force =-0.3891799E-05[-0.323E-05,-0.455E-05]  d Energy =-0.3658293E-05-0.234E-06
 d Force = 0.9309893E-01[ 0.931E-01, 0.931E-01]  d Ewald  = 0.9309893E-01-0.114E-10


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


    POTLOK:  cpu time      1.8599: real time      1.8713


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.171E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6626
 eigenvalue spectrum of G is  0.6626


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


    WAVPRE:  cpu time      0.0054: real time      0.1370
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0541: real time      0.0544
    POTLOK:  cpu time      1.8589: real time      1.8707
    EDDIAG:  cpu time    322.6195: real time    325.3290
    CHARGE:  cpu time      0.2010: real time      0.2027
 writing wavefunctions
     LOOP+:  cpu time   3839.0967: real time   3871.7636


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


    POTLOK:  cpu time      0.6434: real time      0.6488
    SETDIJ:  cpu time      1.2190: real time      1.2248
    TRIAL :  cpu time    322.9434: real time    325.6013
    CORREC:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    325.0178: real time    327.6894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1132955E-04  (-0.3162084E-04)
 number of electron      12.0000000 magnetization      -0.0000151
 augmentation part       -0.0005208 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.63962510
  -Hartree energ DENC   =      -525.93639215
  -exchange      EXHF   =        26.62481289
  -V(xc)+E(xc)   XCENC  =       -66.84891871
  PAW double counting   =     81287.94621243   -81207.18757082
  entropy T*S    EENTRO =        -0.00184079
  eigenvalues    EBANDS =       -35.09147700
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612277 eV

  energy without entropy =      -10.94428198  energy(sigma->0) =      -10.94550918
  exchange ACFDT corr.  =        -0.00361622  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6485
    SETDIJ:  cpu time      1.2159: real time      1.2212
    TRIAL :  cpu time    323.5165: real time    326.1677
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    325.5804: real time    328.2450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049490E-04  (-0.1834955E-06)
 number of electron      12.0000000 magnetization      -0.0000148
 augmentation part       -0.0005210 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.63962510
  -Hartree energ DENC   =      -525.98024763
  -exchange      EXHF   =        26.62507147
  -V(xc)+E(xc)   XCENC  =       -66.84883224
  PAW double counting   =     81288.73418222   -81207.97555584
  entropy T*S    EENTRO =        -0.00183598
  eigenvalues    EBANDS =       -35.04796871
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613327 eV

  energy without entropy =      -10.94429729  energy(sigma->0) =      -10.94552128
  exchange ACFDT corr.  =        -0.00360948  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2174: real time      1.2232
    TRIAL :  cpu time    323.2084: real time    325.8907
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.1311: real time    324.8070
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    647.4047: real time    652.7760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9017967E-06  (-0.7986100E-05)
 number of electron      12.0000000 magnetization      -0.0000145
 augmentation part       -0.0005206 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.63962510
  -Hartree energ DENC   =      -526.01039379
  -exchange      EXHF   =        26.62529772
  -V(xc)+E(xc)   XCENC  =       -66.84876429
  PAW double counting   =     81289.50179134   -81208.74317478
  entropy T*S    EENTRO =        -0.00183612
  eigenvalues    EBANDS =       -35.01808335
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613237 eV

  energy without entropy =      -10.94429625  energy(sigma->0) =      -10.94552033
  exchange ACFDT corr.  =        -0.00360479  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8762


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4357       2 -70.3199       3 -70.3294       4 -70.4567
 
 
 
 E-fermi :   2.7047     XC(G=0):  -4.7626     alpha+bet : -8.1680

 Fermi energy:         2.7046901918

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4461      1.00000
      2     -10.0317      1.00000
      3      -8.0435      1.00000
      4      -5.1111      1.00000
      5      -1.8671      1.00000
      6       2.2444      1.00265
      7       4.5486     -0.00000
      8       6.5402     -0.00000
      9       6.7541     -0.00000
     10      10.8380      0.00000
     11      10.9158      0.00000
     12      15.4438      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2383      1.00000
      2      -9.8229      1.00000
      3      -7.8336      1.00000
      4      -4.8970      1.00000
      5      -1.6580      1.00000
      6       2.4472      1.03484
      7       4.7254     -0.00000
      8       6.7125     -0.00000
      9       6.9223     -0.00000
     10      10.9777      0.00000
     11      11.0318      0.00000
     12      12.5494      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2383      1.00000
      2      -9.8229      1.00000
      3      -7.8336      1.00000
      4      -4.8970      1.00000
      5      -1.6580      1.00000
      6       2.4472      1.03484
      7       4.7254     -0.00000
      8       6.7125     -0.00000
      9       6.9223     -0.00000
     10      10.9777      0.00000
     11      11.0318      0.00000
     12      12.5494      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2383      1.00000
      2      -9.8229      1.00000
      3      -7.8336      1.00000
      4      -4.8970      1.00000
      5      -1.6580      1.00000
      6       2.4472      1.03484
      7       4.7254     -0.00000
      8       6.7125     -0.00000
      9       6.9223     -0.00000
     10      10.9777      0.00000
     11      11.0318      0.00000
     12      12.5494      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6145      1.00000
      2      -9.1964      1.00000
      3      -7.2038      1.00000
      4      -4.2561      1.00000
      5      -1.0332      1.00000
      6       3.0304     -0.02191
      7       5.2440     -0.00000
      8       7.1944     -0.00000
      9       7.3871     -0.00000
     10       9.0361      0.00000
     11      10.0506      0.00000
     12      11.4509      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6145      1.00000
      2      -9.1964      1.00000
      3      -7.2038      1.00000
      4      -4.2561      1.00000
      5      -1.0332      1.00000
      6       3.0304     -0.02191
      7       5.2440     -0.00000
      8       7.1944     -0.00000
      9       7.3871     -0.00000
     10       9.0361      0.00000
     11      10.0506      0.00000
     12      11.4509      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6145      1.00000
      2      -9.1964      1.00000
      3      -7.2038      1.00000
      4      -4.2561      1.00000
      5      -1.0332      1.00000
      6       3.0304     -0.02191
      7       5.2440     -0.00000
      8       7.1944     -0.00000
      9       7.3871     -0.00000
     10       9.0361      0.00000
     11      10.0506      0.00000
     12      11.4509      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5744      1.00000
      2      -8.1509      1.00000
      3      -6.1532      1.00000
      4      -3.1926      1.00000
      5      -0.0044      1.00000
      6       3.8534     -0.00000
      7       5.3428     -0.00000
      8       6.2506     -0.00000
      9       6.7271     -0.00000
     10       8.1035     -0.00000
     11       8.2445      0.00000
     12       8.6340      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5744      1.00000
      2      -8.1509      1.00000
      3      -6.1532      1.00000
      4      -3.1926      1.00000
      5      -0.0044      1.00000
      6       3.8534     -0.00000
      7       5.3428     -0.00000
      8       6.2506     -0.00000
      9       6.7271     -0.00000
     10       8.1035     -0.00000
     11       8.2445      0.00000
     12       8.6340      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5744      1.00000
      2      -8.1509      1.00000
      3      -6.1532      1.00000
      4      -3.1926      1.00000
      5      -0.0044      1.00000
      6       3.8534     -0.00000
      7       5.3428     -0.00000
      8       6.2506     -0.00000
      9       6.7271     -0.00000
     10       8.1035     -0.00000
     11       8.2445      0.00000
     12       8.6340      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1158      1.00000
      2      -6.6842      1.00000
      3      -4.6821      1.00000
      4      -1.7303      1.00000
      5       1.2072      1.00000
      6       2.1225      1.00014
      7       3.4435     -0.00000
      8       5.2379     -0.00000
      9       5.4881     -0.00000
     10       7.4011     -0.00000
     11       7.9488     -0.00000
     12       9.4298      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1158      1.00000
      2      -6.6842      1.00000
      3      -4.6821      1.00000
      4      -1.7303      1.00000
      5       1.2072      1.00000
      6       2.1225      1.00014
      7       3.4435     -0.00000
      8       5.2379     -0.00000
      9       5.4881     -0.00000
     10       7.4011     -0.00000
     11       7.9488     -0.00000
     12       9.4523      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1158      1.00000
      2      -6.6842      1.00000
      3      -4.6821      1.00000
      4      -1.7303      1.00000
      5       1.2072      1.00000
      6       2.1225      1.00014
      7       3.4435     -0.00000
      8       5.2379     -0.00000
      9       5.4881     -0.00000
     10       7.4011     -0.00000
     11       7.9488     -0.00000
     12       9.9612      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2355      1.00000
      2      -4.7961      1.00000
      3      -2.8117      1.00000
      4      -1.2794      1.00000
      5      -0.1805      1.00000
      6       0.7548      1.00000
      7       2.3735      1.02024
      8       3.4118     -0.00000
      9       5.1638     -0.00000
     10       7.0040     -0.00000
     11       7.9173     -0.00000
     12       9.4594      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2355      1.00000
      2      -4.7961      1.00000
      3      -2.8117      1.00000
      4      -1.2794      1.00000
      5      -0.1805      1.00000
      6       0.7548      1.00000
      7       2.3735      1.02024
      8       3.4118     -0.00000
      9       5.1638     -0.00000
     10       7.0040     -0.00000
     11       7.9173     -0.00000
     12       9.2375      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2355      1.00000
      2      -4.7961      1.00000
      3      -2.8117      1.00000
      4      -1.2794      1.00000
      5      -0.1805      1.00000
      6       0.7548      1.00000
      7       2.3735      1.02024
      8       3.4118     -0.00000
      9       5.1638     -0.00000
     10       7.0040     -0.00000
     11       7.9173     -0.00000
     12       9.0601      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9175      1.00000
      3      -2.5513      1.00000
      4      -2.4925      1.00000
      5      -0.8380      1.00000
      6       0.0292      1.00000
      7       2.4570      1.03541
      8       2.8501      0.03352
      9       5.2854     -0.00000
     10       5.7542     -0.00000
     11       8.6073      0.00000
     12       9.0990      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9175      1.00000
      3      -2.5513      1.00000
      4      -2.4925      1.00000
      5      -0.8380      1.00000
      6       0.0292      1.00000
      7       2.4570      1.03541
      8       2.8501      0.03352
      9       5.2854     -0.00000
     10       5.7542     -0.00000
     11       8.6073      0.00000
     12       9.1030      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9175      1.00000
      3      -2.5513      1.00000
      4      -2.4925      1.00000
      5      -0.8380      1.00000
      6       0.0292      1.00000
      7       2.4570      1.03541
      8       2.8501      0.03352
      9       5.2854     -0.00000
     10       5.7542     -0.00000
     11       8.6073      0.00000
     12       9.0964      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8225      1.00000
      2      -9.4053      1.00000
      3      -7.4137      1.00000
      4      -4.4695      1.00000
      5      -1.2410      1.00000
      6       2.8405      0.04889
      7       5.0741     -0.00000
      8       7.0487     -0.00000
      9       7.2456     -0.00000
     10      10.6742      0.00000
     11      10.7357      0.00000
     12      11.4233      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8225      1.00000
      2      -9.4053      1.00000
      3      -7.4137      1.00000
      4      -4.4695      1.00000
      5      -1.2410      1.00000
      6       2.8405      0.04889
      7       5.0741     -0.00000
      8       7.0487     -0.00000
      9       7.2456     -0.00000
     10      10.6743      0.00000
     11      10.7357      0.00000
     12      11.4245      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8225      1.00000
      2      -9.4053      1.00000
      3      -7.4137      1.00000
      4      -4.4695      1.00000
      5      -1.2410      1.00000
      6       2.8405      0.04889
      7       5.0741     -0.00000
      8       7.0487     -0.00000
      9       7.2456     -0.00000
     10      10.6743      0.00000
     11      10.7357      0.00000
     12      11.4219      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5735      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5754     -0.00000
      7       5.7245     -0.00000
      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5183      0.00000
     12       9.4987      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5735      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5754     -0.00000
      7       5.7245     -0.00000
      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5183      0.00000
     12       9.4987      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5735      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5754     -0.00000
      7       5.7245     -0.00000
      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5183      0.00000
     12       9.4987      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5735      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5754     -0.00000
      7       5.7245     -0.00000
      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5183      0.00000
     12       9.4987      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5735      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5754     -0.00000
      7       5.7245     -0.00000
      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5183      0.00000
     12       9.4987      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5735      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5754     -0.00000
      7       5.7245     -0.00000
      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5183      0.00000
     12       9.4988      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9345      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9345      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9345      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9345      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9345      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9345      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42758
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3301      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42758
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3304      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42759
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3304      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42758
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3304      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42759
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3304      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42758
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3304      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7795      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7795      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7795      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7795      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7795      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7795      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9497      1.00000
      2      -7.5226      1.00000
      3      -5.5224      1.00000
      4      -2.5580      1.00000
      5       0.6046      1.00000
      6       4.3211     -0.00000
      7       5.6660     -0.00000
      8       6.1239     -0.00000
      9       6.8406     -0.00000
     10       7.1645     -0.00000
     11       7.3088     -0.00000
     12       8.7100      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9497      1.00000
      2      -7.5226      1.00000
      3      -5.5224      1.00000
      4      -2.5580      1.00000
      5       0.6046      1.00000
      6       4.3211     -0.00000
      7       5.6660     -0.00000
      8       6.1239     -0.00000
      9       6.8406     -0.00000
     10       7.1645     -0.00000
     11       7.3088     -0.00000
     12       8.7100      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9497      1.00000
      2      -7.5226      1.00000
      3      -5.5224      1.00000
      4      -2.5580      1.00000
      5       0.6046      1.00000
      6       4.3211     -0.00000
      7       5.6660     -0.00000
      8       6.1239     -0.00000
      9       6.8406     -0.00000
     10       7.1645     -0.00000
     11       7.3088     -0.00000
     12       8.7100      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49170
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49170
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49170
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49170
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49170
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49170
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3490      1.00000
      7       2.9193     -0.03078
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6499     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3490      1.00000
      7       2.9193     -0.03078
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6501     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3490      1.00000
      7       2.9193     -0.03078
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6503     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3490      1.00000
      7       2.9193     -0.03078
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6503     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3490      1.00000
      7       2.9193     -0.03078
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6501     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3490      1.00000
      7       2.9193     -0.03078
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6503     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3277      1.00000
      2      -3.2878      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2396      1.00000
      6       0.6502      1.00000
      7       2.9408     -0.03508
      8       3.1700     -0.00254
      9       4.2805     -0.00000
     10       5.6092     -0.00000
     11       6.0016     -0.00000
     12       6.4919     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3277      1.00000
      2      -3.2878      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2396      1.00000
      6       0.6502      1.00000
      7       2.9408     -0.03508
      8       3.1700     -0.00254
      9       4.2805     -0.00000
     10       5.6092     -0.00000
     11       6.0016     -0.00000
     12       6.4919     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3277      1.00000
      2      -3.2878      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2396      1.00000
      6       0.6502      1.00000
      7       2.9408     -0.03508
      8       3.1700     -0.00254
      9       4.2805     -0.00000
     10       5.6092     -0.00000
     11       6.0016     -0.00000
     12       6.4919     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8174      1.00000
      2      -4.3753      1.00000
      3      -2.3871      1.00000
      4       0.3783      1.00000
      5       1.5004      1.00000
      6       1.7922      1.00000
      7       2.9787     -0.03293
      8       3.2718     -0.00024
      9       4.0490     -0.00000
     10       4.7827     -0.00000
     11       5.6196     -0.00000
     12       7.3948     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8174      1.00000
      2      -4.3753      1.00000
      3      -2.3871      1.00000
      4       0.3783      1.00000
      5       1.5004      1.00000
      6       1.7922      1.00000
      7       2.9787     -0.03293
      8       3.2718     -0.00024
      9       4.0490     -0.00000
     10       4.7827     -0.00000
     11       5.6196     -0.00000
     12       7.3948     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8174      1.00000
      2      -4.3753      1.00000
      3      -2.3871      1.00000
      4       0.3783      1.00000
      5       1.5004      1.00000
      6       1.7922      1.00000
      7       2.9787     -0.03293
      8       3.2718     -0.00024
      9       4.0490     -0.00000
     10       4.7827     -0.00000
     11       5.6196     -0.00000
     12       7.3948     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7918     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7918     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7918     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7918     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7918     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7918     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4862      1.00000
      2      -1.4141      1.00000
      3      -1.4128      1.00000
      4      -0.1075      1.00000
      5      -0.0960      1.00000
      6      -0.0527      1.00000
      7       1.6421      1.00000
      8       1.6524      1.00000
      9       3.1363     -0.00474
     10       4.9601     -0.00000
     11       5.3705     -0.00000
     12       5.3726     -0.00000
 Fermi energy:         2.7046901918

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4462      1.00000
      2     -10.0317      1.00000
      3      -8.0435      1.00000
      4      -5.1111      1.00000
      5      -1.8671      1.00000
      6       2.2444      1.00265
      7       4.5486     -0.00000
      8       6.5402     -0.00000
      9       6.7541     -0.00000
     10      10.8380      0.00000
     11      10.9157      0.00000
     12      15.4423      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2383      1.00000
      2      -9.8229      1.00000
      3      -7.8336      1.00000
      4      -4.8970      1.00000
      5      -1.6580      1.00000
      6       2.4472      1.03484
      7       4.7254     -0.00000
      8       6.7125     -0.00000
      9       6.9223     -0.00000
     10      10.9777      0.00000
     11      11.0318      0.00000
     12      12.5494      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2383      1.00000
      2      -9.8229      1.00000
      3      -7.8336      1.00000
      4      -4.8970      1.00000
      5      -1.6580      1.00000
      6       2.4472      1.03484
      7       4.7254     -0.00000
      8       6.7125     -0.00000
      9       6.9223     -0.00000
     10      10.9777      0.00000
     11      11.0318      0.00000
     12      12.5494      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2383      1.00000
      2      -9.8229      1.00000
      3      -7.8336      1.00000
      4      -4.8970      1.00000
      5      -1.6580      1.00000
      6       2.4472      1.03484
      7       4.7254     -0.00000
      8       6.7125     -0.00000
      9       6.9223     -0.00000
     10      10.9777      0.00000
     11      11.0318      0.00000
     12      12.5494      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6146      1.00000
      2      -9.1964      1.00000
      3      -7.2038      1.00000
      4      -4.2561      1.00000
      5      -1.0332      1.00000
      6       3.0304     -0.02191
      7       5.2440     -0.00000
      8       7.1944     -0.00000
      9       7.3871     -0.00000
     10       9.0361      0.00000
     11      10.0506      0.00000
     12      11.4508      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6146      1.00000
      2      -9.1964      1.00000
      3      -7.2038      1.00000
      4      -4.2561      1.00000
      5      -1.0332      1.00000
      6       3.0304     -0.02191
      7       5.2440     -0.00000
      8       7.1944     -0.00000
      9       7.3871     -0.00000
     10       9.0361      0.00000
     11      10.0506      0.00000
     12      11.4508      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6146      1.00000
      2      -9.1964      1.00000
      3      -7.2038      1.00000
      4      -4.2561      1.00000
      5      -1.0332      1.00000
      6       3.0304     -0.02191
      7       5.2440     -0.00000
      8       7.1944     -0.00000
      9       7.3871     -0.00000
     10       9.0361      0.00000
     11      10.0506      0.00000
     12      11.4508      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5744      1.00000
      2      -8.1509      1.00000
      3      -6.1532      1.00000
      4      -3.1926      1.00000
      5      -0.0044      1.00000
      6       3.8534     -0.00000
      7       5.3428     -0.00000
      8       6.2506     -0.00000
      9       6.7271     -0.00000
     10       8.1035     -0.00000
     11       8.2445      0.00000
     12       8.6340      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5744      1.00000
      2      -8.1509      1.00000
      3      -6.1532      1.00000
      4      -3.1926      1.00000
      5      -0.0044      1.00000
      6       3.8534     -0.00000
      7       5.3428     -0.00000
      8       6.2506     -0.00000
      9       6.7271     -0.00000
     10       8.1035     -0.00000
     11       8.2445      0.00000
     12       8.6340      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5744      1.00000
      2      -8.1509      1.00000
      3      -6.1532      1.00000
      4      -3.1926      1.00000
      5      -0.0044      1.00000
      6       3.8534     -0.00000
      7       5.3428     -0.00000
      8       6.2506     -0.00000
      9       6.7271     -0.00000
     10       8.1035     -0.00000
     11       8.2445      0.00000
     12       8.6340      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1158      1.00000
      2      -6.6842      1.00000
      3      -4.6821      1.00000
      4      -1.7303      1.00000
      5       1.2071      1.00000
      6       2.1225      1.00014
      7       3.4435     -0.00000
      8       5.2379     -0.00000
      9       5.4881     -0.00000
     10       7.4011     -0.00000
     11       7.9488     -0.00000
     12       9.3220      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1158      1.00000
      2      -6.6842      1.00000
      3      -4.6821      1.00000
      4      -1.7303      1.00000
      5       1.2071      1.00000
      6       2.1225      1.00014
      7       3.4435     -0.00000
      8       5.2379     -0.00000
      9       5.4881     -0.00000
     10       7.4011     -0.00000
     11       7.9488     -0.00000
     12       9.4458      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1158      1.00000
      2      -6.6842      1.00000
      3      -4.6821      1.00000
      4      -1.7303      1.00000
      5       1.2071      1.00000
      6       2.1225      1.00014
      7       3.4435     -0.00000
      8       5.2379     -0.00000
      9       5.4881     -0.00000
     10       7.4011     -0.00000
     11       7.9488     -0.00000
     12       9.2861      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2355      1.00000
      2      -4.7961      1.00000
      3      -2.8117      1.00000
      4      -1.2794      1.00000
      5      -0.1805      1.00000
      6       0.7548      1.00000
      7       2.3735      1.02024
      8       3.4118     -0.00000
      9       5.1638     -0.00000
     10       7.0040     -0.00000
     11       7.9173     -0.00000
     12       9.1937      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2355      1.00000
      2      -4.7961      1.00000
      3      -2.8117      1.00000
      4      -1.2794      1.00000
      5      -0.1805      1.00000
      6       0.7548      1.00000
      7       2.3735      1.02024
      8       3.4118     -0.00000
      9       5.1638     -0.00000
     10       7.0040     -0.00000
     11       7.9173     -0.00000
     12       8.9701      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2355      1.00000
      2      -4.7961      1.00000
      3      -2.8117      1.00000
      4      -1.2794      1.00000
      5      -0.1805      1.00000
      6       0.7548      1.00000
      7       2.3735      1.02024
      8       3.4118     -0.00000
      9       5.1638     -0.00000
     10       7.0040     -0.00000
     11       7.9173     -0.00000
     12       9.1059      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9175      1.00000
      3      -2.5513      1.00000
      4      -2.4925      1.00000
      5      -0.8380      1.00000
      6       0.0292      1.00000
      7       2.4570      1.03541
      8       2.8501      0.03353
      9       5.2854     -0.00000
     10       5.7542     -0.00000
     11       8.6073      0.00000
     12       9.0965      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9175      1.00000
      3      -2.5513      1.00000
      4      -2.4925      1.00000
      5      -0.8380      1.00000
      6       0.0292      1.00000
      7       2.4570      1.03541
      8       2.8501      0.03353
      9       5.2854     -0.00000
     10       5.7542     -0.00000
     11       8.6073      0.00000
     12       9.0966      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9175      1.00000
      3      -2.5513      1.00000
      4      -2.4925      1.00000
      5      -0.8380      1.00000
      6       0.0292      1.00000
      7       2.4570      1.03541
      8       2.8501      0.03353
      9       5.2854     -0.00000
     10       5.7542     -0.00000
     11       8.6073      0.00000
     12       9.0963      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8225      1.00000
      2      -9.4053      1.00000
      3      -7.4138      1.00000
      4      -4.4695      1.00000
      5      -1.2410      1.00000
      6       2.8405      0.04891
      7       5.0741     -0.00000
      8       7.0487     -0.00000
      9       7.2456     -0.00000
     10      10.6742      0.00000
     11      10.7357      0.00000
     12      11.4248      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8225      1.00000
      2      -9.4053      1.00000
      3      -7.4138      1.00000
      4      -4.4695      1.00000
      5      -1.2410      1.00000
      6       2.8405      0.04891
      7       5.0741     -0.00000
      8       7.0487     -0.00000
      9       7.2456     -0.00000
     10      10.6742      0.00000
     11      10.7357      0.00000
     12      11.4237      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8225      1.00000
      2      -9.4053      1.00000
      3      -7.4138      1.00000
      4      -4.4695      1.00000
      5      -1.2410      1.00000
      6       2.8405      0.04891
      7       5.0741     -0.00000
      8       7.0487     -0.00000
      9       7.2456     -0.00000
     10      10.6742      0.00000
     11      10.7357      0.00000
     12      11.4264      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5736      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5753     -0.00000
      7       5.7245     -0.00000
      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5182      0.00000
     12       9.4987      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5736      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5753     -0.00000
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      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5182      0.00000
     12       9.4987      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5736      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5753     -0.00000
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      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5182      0.00000
     12       9.4987      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5736      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5753     -0.00000
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      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5182      0.00000
     12       9.4987      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5736      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5753     -0.00000
      7       5.7245     -0.00000
      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5182      0.00000
     12       9.4987      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9906      1.00000
      2      -8.5693      1.00000
      3      -6.5736      1.00000
      4      -3.6170      1.00000
      5      -0.4126      1.00000
      6       3.5753     -0.00000
      7       5.7245     -0.00000
      8       7.0998     -0.00000
      9       7.7459     -0.00000
     10       8.1691      0.00000
     11       8.5182      0.00000
     12       9.4987      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9341      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9341      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
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      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9341      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
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      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9341      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9341      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7413      1.00000
      2      -7.3131      1.00000
      3      -5.3122      1.00000
      4      -2.3490      1.00000
      5       0.7916      1.00000
      6       3.5821     -0.00000
      7       4.7740     -0.00000
      8       5.3663     -0.00000
      9       6.7267     -0.00000
     10       7.0818     -0.00000
     11       8.1500     -0.00000
     12       8.9341      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
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      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3267      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42768
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3267      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42768
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3267      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42768
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3267      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42768
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3267      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0720      1.00000
      2      -5.6348      1.00000
      3      -3.6353      1.00000
      4      -0.7660      1.00000
      5       0.4509      1.00000
      6       1.9122      1.00000
      7       2.7229      0.42768
      8       3.9414     -0.00000
      9       6.1052     -0.00000
     10       6.6961     -0.00000
     11       7.5843     -0.00000
     12       8.3267      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7794      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7794      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7794      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7794      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7794      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9799      1.00000
      2      -3.5424      1.00000
      3      -2.4804      1.00000
      4      -1.6844      1.00000
      5      -0.9367      1.00000
      6       0.9802      1.00000
      7       1.7794      1.00000
      8       3.9896     -0.00000
      9       4.5386     -0.00000
     10       6.7211     -0.00000
     11       7.1380     -0.00000
     12       8.0953     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9497      1.00000
      2      -7.5226      1.00000
      3      -5.5224      1.00000
      4      -2.5580      1.00000
      5       0.6046      1.00000
      6       4.3211     -0.00000
      7       5.6660     -0.00000
      8       6.1239     -0.00000
      9       6.8406     -0.00000
     10       7.1645     -0.00000
     11       7.3088     -0.00000
     12       8.7100      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9497      1.00000
      2      -7.5226      1.00000
      3      -5.5224      1.00000
      4      -2.5580      1.00000
      5       0.6046      1.00000
      6       4.3211     -0.00000
      7       5.6660     -0.00000
      8       6.1239     -0.00000
      9       6.8406     -0.00000
     10       7.1645     -0.00000
     11       7.3088     -0.00000
     12       8.7100      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9497      1.00000
      2      -7.5226      1.00000
      3      -5.5224      1.00000
      4      -2.5580      1.00000
      5       0.6046      1.00000
      6       4.3211     -0.00000
      7       5.6660     -0.00000
      8       6.1239     -0.00000
      9       6.8406     -0.00000
     10       7.1645     -0.00000
     11       7.3088     -0.00000
     12       8.7100      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49177
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49177
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49177
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49177
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49177
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4899      1.00000
      2      -6.0545      1.00000
      3      -4.0522      1.00000
      4      -1.1097      1.00000
      5       1.7892      1.00000
      6       2.7090      0.49177
      7       4.0133     -0.00000
      8       4.7446     -0.00000
      9       5.6671     -0.00000
     10       5.9951     -0.00000
     11       6.6741     -0.00000
     12       7.7942     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3489      1.00000
      7       2.9193     -0.03077
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6497     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3489      1.00000
      7       2.9193     -0.03077
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6497     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3489      1.00000
      7       2.9193     -0.03077
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6495     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3489      1.00000
      7       2.9193     -0.03077
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6495     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3489      1.00000
      7       2.9193     -0.03077
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6494     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6079      1.00000
      2      -4.1663      1.00000
      3      -2.1893      1.00000
      4      -0.6639      1.00000
      5       0.4189      1.00000
      6       1.3489      1.00000
      7       2.9193     -0.03077
      8       3.7565     -0.00000
      9       4.4338     -0.00000
     10       5.4409     -0.00000
     11       6.2282     -0.00000
     12       7.6496     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3277      1.00000
      2      -3.2878      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2396      1.00000
      6       0.6502      1.00000
      7       2.9408     -0.03508
      8       3.1700     -0.00254
      9       4.2805     -0.00000
     10       5.6092     -0.00000
     11       6.0016     -0.00000
     12       6.4919     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3277      1.00000
      2      -3.2878      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2396      1.00000
      6       0.6502      1.00000
      7       2.9408     -0.03508
      8       3.1700     -0.00254
      9       4.2805     -0.00000
     10       5.6092     -0.00000
     11       6.0016     -0.00000
     12       6.4919     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3277      1.00000
      2      -3.2878      1.00000
      3      -1.9193      1.00000
      4      -1.8790      1.00000
      5      -0.2396      1.00000
      6       0.6502      1.00000
      7       2.9408     -0.03508
      8       3.1700     -0.00254
      9       4.2805     -0.00000
     10       5.6092     -0.00000
     11       6.0016     -0.00000
     12       6.4919     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8174      1.00000
      2      -4.3753      1.00000
      3      -2.3871      1.00000
      4       0.3783      1.00000
      5       1.5004      1.00000
      6       1.7921      1.00000
      7       2.9787     -0.03293
      8       3.2718     -0.00024
      9       4.0490     -0.00000
     10       4.7827     -0.00000
     11       5.6196     -0.00000
     12       7.3948     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8174      1.00000
      2      -4.3753      1.00000
      3      -2.3871      1.00000
      4       0.3783      1.00000
      5       1.5004      1.00000
      6       1.7921      1.00000
      7       2.9787     -0.03293
      8       3.2718     -0.00024
      9       4.0490     -0.00000
     10       4.7827     -0.00000
     11       5.6196     -0.00000
     12       7.3948     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8174      1.00000
      2      -4.3753      1.00000
      3      -2.3871      1.00000
      4       0.3783      1.00000
      5       1.5004      1.00000
      6       1.7921      1.00000
      7       2.9787     -0.03293
      8       3.2718     -0.00024
      9       4.0490     -0.00000
     10       4.7827     -0.00000
     11       5.6196     -0.00000
     12       7.3948     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7917     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7917     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7917     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7917     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7917     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7245      1.00000
      2      -2.2920      1.00000
      3      -1.2356      1.00000
      4      -0.4803      1.00000
      5       0.2822      1.00000
      6       1.1606      1.00000
      7       2.1170      1.00013
      8       2.2845      1.00557
      9       3.5722     -0.00000
     10       4.8075     -0.00000
     11       5.5410     -0.00000
     12       5.7917     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4862      1.00000
      2      -1.4141      1.00000
      3      -1.4128      1.00000
      4      -0.1075      1.00000
      5      -0.0960      1.00000
      6      -0.0527      1.00000
      7       1.6421      1.00000
      8       1.6524      1.00000
      9       3.1363     -0.00474
     10       4.9601     -0.00000
     11       5.3705     -0.00000
     12       5.3726     -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
116.081 -62.000   0.000  -0.192  -0.000  -0.000  -0.007   0.000
-62.000  33.116  -0.000   0.093   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.112  -0.000  -0.000  -0.327   0.000   0.000
 -0.192   0.093  -0.000   1.677   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
 -0.007   0.005   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      0.0014
    FORHF :  cpu time    266.3667: real time    268.3224
    FORNL :  cpu time      0.3657: real time      0.3708
    FORCOR:  cpu time      1.8648: real time      1.8764
    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
 -----------------------------------------------------------------------------------------------
   -.579E-06 0.562E-06 0.158E+03   0.411E-13 0.248E-13 -.157E+03   0.942E-06 -.656E-06 -.113E+01
   0.526E-06 0.173E-05 0.542E+02   -.151E-12 -.877E-13 -.539E+02   -.477E-06 -.171E-05 -.243E+00
   0.195E-06 0.749E-06 -.541E+02   0.159E-12 0.944E-13 0.539E+02   -.269E-06 -.104E-05 0.226E+00
   -.133E-06 -.119E-05 -.158E+03   -.477E-13 -.266E-13 0.157E+03   0.283E-06 0.134E-05 0.116E+01
 -----------------------------------------------------------------------------------------------
   0.442E-06 0.220E-05 0.483E-02   0.721E-15 0.484E-14 0.000E+00   0.479E-06 -.208E-05 0.492E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.013253
      1.42873      0.82488      2.33311        -0.000001     -0.000001     -0.002848
      2.85746      1.64976      4.58683         0.000001      0.000000     -0.000417
      0.00000      0.00000      6.91704         0.000001      0.000000     -0.009988
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.009958


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94613237 eV

  energy  without entropy=      -10.94429625  energy(sigma->0) =      -10.94552033
 
 d Force = 0.1870009E-05[ 0.236E-05, 0.138E-05]  d Energy = 0.1326887E-05 0.543E-06
 d Force =-0.3679303E-01[-0.368E-01,-0.368E-01]  d Ewald  =-0.3679303E-01 0.369E-11


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


    POTLOK:  cpu time      1.8667: real time      1.8781


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.482E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1418
 eigenvalue spectrum of G is  0.0286  2.2551


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


    WAVPRE:  cpu time      0.0054: real time      0.0947
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0552: real time      0.0555
    POTLOK:  cpu time      1.8641: real time      1.8757
    EDDIAG:  cpu time    322.6776: real time    325.3777
    CHARGE:  cpu time      0.2018: real time      0.2035
 writing wavefunctions
     LOOP+:  cpu time   1893.9995: real time   1910.3891


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


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2158: real time      1.2214
    TRIAL :  cpu time    322.3870: real time    325.0530
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.4578: real time    327.1377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1101568E-03  (-0.2745956E-03)
 number of electron      12.0000000 magnetization      -0.0000124
 augmentation part       -0.0005251 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52446502
  -Hartree energ DENC   =      -525.79160071
  -exchange      EXHF   =        26.62388985
  -V(xc)+E(xc)   XCENC  =       -66.84923728
  PAW double counting   =     81284.89401395   -81204.13531399
  entropy T*S    EENTRO =        -0.00187235
  eigenvalues    EBANDS =       -35.11978634
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94602311 eV

  energy without entropy =      -10.94415076  energy(sigma->0) =      -10.94539900
  exchange ACFDT corr.  =        -0.00365066  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2186: real time      1.2242
    TRIAL :  cpu time    322.9783: real time    325.6518
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2009: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    325.0441: real time    327.7308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8399191E-04  (-0.3184310E-08)
 number of electron      12.0000000 magnetization      -0.0000122
 augmentation part       -0.0005258 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52446502
  -Hartree energ DENC   =      -525.86676235
  -exchange      EXHF   =        26.62420820
  -V(xc)+E(xc)   XCENC  =       -66.84912981
  PAW double counting   =     81285.85570594   -81205.09701844
  entropy T*S    EENTRO =        -0.00186234
  eigenvalues    EBANDS =       -35.04513648
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94610710 eV

  energy without entropy =      -10.94424476  energy(sigma->0) =      -10.94548632
  exchange ACFDT corr.  =        -0.00363660  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2205: real time      1.2262
    TRIAL :  cpu time    322.8651: real time    325.5463
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2018: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    324.9336: real time    327.6283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5571594E-05  (-0.7331049E-04)
 number of electron      12.0000000 magnetization      -0.0000120
 augmentation part       -0.0005255 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52446502
  -Hartree energ DENC   =      -525.91383199
  -exchange      EXHF   =        26.62440058
  -V(xc)+E(xc)   XCENC  =       -66.84906125
  PAW double counting   =     81286.78786839   -81206.02918941
  entropy T*S    EENTRO =        -0.00186233
  eigenvalues    EBANDS =       -34.99832369
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94610153 eV

  energy without entropy =      -10.94423920  energy(sigma->0) =      -10.94548075
  exchange ACFDT corr.  =        -0.00362691  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2191: real time      1.2250
    TRIAL :  cpu time    323.1266: real time    325.8052
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2012: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    325.1934: real time    327.8853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2404695E-04  ( 0.1663386E-06)
 number of electron      12.0000000 magnetization      -0.0000117
 augmentation part       -0.0005248 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52446502
  -Hartree energ DENC   =      -525.90354525
  -exchange      EXHF   =        26.62434129
  -V(xc)+E(xc)   XCENC  =       -66.84907346
  PAW double counting   =     81287.36563249   -81206.60695833
  entropy T*S    EENTRO =        -0.00186597
  eigenvalues    EBANDS =       -35.00855816
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612558 eV

  energy without entropy =      -10.94425961  energy(sigma->0) =      -10.94550359
  exchange ACFDT corr.  =        -0.00362674  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2193: real time      1.2256
    TRIAL :  cpu time    322.8347: real time    325.5138
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2019: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.9023: real time    327.5949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2357076E-05  (-0.1992192E-04)
 number of electron      12.0000000 magnetization      -0.0000114
 augmentation part       -0.0005244 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52446502
  -Hartree energ DENC   =      -525.87333732
  -exchange      EXHF   =        26.62420438
  -V(xc)+E(xc)   XCENC  =       -66.84911220
  PAW double counting   =     81287.87274258   -81207.11406076
  entropy T*S    EENTRO =        -0.00186713
  eigenvalues    EBANDS =       -35.03859211
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612322 eV

  energy without entropy =      -10.94425609  energy(sigma->0) =      -10.94550084
  exchange ACFDT corr.  =        -0.00363017  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2299: real time      1.2355
    TRIAL :  cpu time    322.9666: real time    325.6345
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.3452: real time    325.0303
    CHARGE:  cpu time      0.2016: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    647.3895: real time    652.7558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7110546E-05  ( 0.3354562E-06)
 number of electron      12.0000000 magnetization      -0.0000112
 augmentation part       -0.0005241 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52446502
  -Hartree energ DENC   =      -525.86213594
  -exchange      EXHF   =        26.62423551
  -V(xc)+E(xc)   XCENC  =       -66.84911945
  PAW double counting   =     81288.60267107   -81207.84398517
  entropy T*S    EENTRO =        -0.00186534
  eigenvalues    EBANDS =       -35.04976193
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613033 eV

  energy without entropy =      -10.94426500  energy(sigma->0) =      -10.94550855
  exchange ACFDT corr.  =        -0.00363126  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1077


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4511       2 -70.3342       3 -70.3291       4 -70.4397
 
 
 
 E-fermi :   2.7052     XC(G=0):  -4.7627     alpha+bet : -8.1680

 Fermi energy:         2.7051922777

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4508      1.00000
      2     -10.0331      1.00000
      3      -8.0455      1.00000
      4      -5.1135      1.00000
      5      -1.8691      1.00000
      6       2.2425      1.00259
      7       4.5503     -0.00000
      8       6.5419     -0.00000
      9       6.7549     -0.00000
     10      10.8391      0.00000
     11      10.9159      0.00000
     12      15.4386      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2429      1.00000
      2      -9.8244      1.00000
      3      -7.8356      1.00000
      4      -4.8993      1.00000
      5      -1.6600      1.00000
      6       2.4454      1.03475
      7       4.7270     -0.00000
      8       6.7141     -0.00000
      9       6.9231     -0.00000
     10      10.9787      0.00000
     11      11.0320      0.00000
     12      12.5447      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2429      1.00000
      2      -9.8244      1.00000
      3      -7.8356      1.00000
      4      -4.8993      1.00000
      5      -1.6600      1.00000
      6       2.4454      1.03475
      7       4.7270     -0.00000
      8       6.7141     -0.00000
      9       6.9231     -0.00000
     10      10.9787      0.00000
     11      11.0320      0.00000
     12      12.5447      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2429      1.00000
      2      -9.8244      1.00000
      3      -7.8356      1.00000
      4      -4.8993      1.00000
      5      -1.6600      1.00000
      6       2.4454      1.03475
      7       4.7270     -0.00000
      8       6.7141     -0.00000
      9       6.9231     -0.00000
     10      10.9787      0.00000
     11      11.0320      0.00000
     12      12.5447      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6192      1.00000
      2      -9.1978      1.00000
      3      -7.2058      1.00000
      4      -4.2584      1.00000
      5      -1.0351      1.00000
      6       3.0286     -0.02214
      7       5.2457     -0.00000
      8       7.1959     -0.00000
      9       7.3880     -0.00000
     10       9.0318      0.00000
     11      10.0492      0.00000
     12      11.4498      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6192      1.00000
      2      -9.1978      1.00000
      3      -7.2058      1.00000
      4      -4.2584      1.00000
      5      -1.0351      1.00000
      6       3.0286     -0.02214
      7       5.2457     -0.00000
      8       7.1959     -0.00000
      9       7.3880     -0.00000
     10       9.0318      0.00000
     11      10.0492      0.00000
     12      11.4498      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6192      1.00000
      2      -9.1978      1.00000
      3      -7.2058      1.00000
      4      -4.2584      1.00000
      5      -1.0351      1.00000
      6       3.0286     -0.02214
      7       5.2457     -0.00000
      8       7.1959     -0.00000
      9       7.3880     -0.00000
     10       9.0318      0.00000
     11      10.0492      0.00000
     12      11.4498      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.1523      1.00000
      3      -6.1552      1.00000
      4      -3.1949      1.00000
      5      -0.0063      1.00000
      6       3.8514     -0.00000
      7       5.3397     -0.00000
      8       6.2517     -0.00000
      9       6.7254     -0.00000
     10       8.1049     -0.00000
     11       8.2442      0.00000
     12       8.6330      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.1523      1.00000
      3      -6.1552      1.00000
      4      -3.1949      1.00000
      5      -0.0063      1.00000
      6       3.8514     -0.00000
      7       5.3397     -0.00000
      8       6.2517     -0.00000
      9       6.7254     -0.00000
     10       8.1049     -0.00000
     11       8.2442      0.00000
     12       8.6330      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.1523      1.00000
      3      -6.1552      1.00000
      4      -3.1949      1.00000
      5      -0.0063      1.00000
      6       3.8514     -0.00000
      7       5.3397     -0.00000
      8       6.2517     -0.00000
      9       6.7254     -0.00000
     10       8.1049     -0.00000
     11       8.2442      0.00000
     12       8.6330      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1205      1.00000
      2      -6.6856      1.00000
      3      -4.6842      1.00000
      4      -1.7327      1.00000
      5       1.2044      1.00000
      6       2.1191      1.00014
      7       3.4422     -0.00000
      8       5.2363     -0.00000
      9       5.4856     -0.00000
     10       7.4028     -0.00000
     11       7.9464     -0.00000
     12       9.3726      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1205      1.00000
      2      -6.6856      1.00000
      3      -4.6842      1.00000
      4      -1.7327      1.00000
      5       1.2044      1.00000
      6       2.1191      1.00014
      7       3.4422     -0.00000
      8       5.2363     -0.00000
      9       5.4856     -0.00000
     10       7.4028     -0.00000
     11       7.9464     -0.00000
     12       9.3895      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1205      1.00000
      2      -6.6856      1.00000
      3      -4.6842      1.00000
      4      -1.7327      1.00000
      5       1.2044      1.00000
      6       2.1191      1.00014
      7       3.4422     -0.00000
      8       5.2363     -0.00000
      9       5.4856     -0.00000
     10       7.4028     -0.00000
     11       7.9464     -0.00000
     12       9.8668      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2402      1.00000
      2      -4.7975      1.00000
      3      -2.8138      1.00000
      4      -1.2840      1.00000
      5      -0.1823      1.00000
      6       0.7532      1.00000
      7       2.3715      1.02018
      8       3.4099     -0.00000
      9       5.1614     -0.00000
     10       7.0022     -0.00000
     11       7.9154     -0.00000
     12       9.3901      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2402      1.00000
      2      -4.7975      1.00000
      3      -2.8138      1.00000
      4      -1.2840      1.00000
      5      -0.1823      1.00000
      6       0.7532      1.00000
      7       2.3715      1.02018
      8       3.4099     -0.00000
      9       5.1614     -0.00000
     10       7.0022     -0.00000
     11       7.9154     -0.00000
     12       9.1473      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2402      1.00000
      2      -4.7975      1.00000
      3      -2.8138      1.00000
      4      -1.2840      1.00000
      5      -0.1823      1.00000
      6       0.7532      1.00000
      7       2.3715      1.02018
      8       3.4099     -0.00000
      9       5.1614     -0.00000
     10       7.0022     -0.00000
     11       7.9154     -0.00000
     12       9.0222      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9564      1.00000
      2      -3.9222      1.00000
      3      -2.5532      1.00000
      4      -2.4935      1.00000
      5      -0.8400      1.00000
      6       0.0273      1.00000
      7       2.4555      1.03539
      8       2.8470      0.03451
      9       5.2839     -0.00000
     10       5.7521     -0.00000
     11       8.6056      0.00000
     12       9.0965      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9564      1.00000
      2      -3.9222      1.00000
      3      -2.5532      1.00000
      4      -2.4935      1.00000
      5      -0.8400      1.00000
      6       0.0273      1.00000
      7       2.4555      1.03539
      8       2.8470      0.03452
      9       5.2839     -0.00000
     10       5.7521     -0.00000
     11       8.6056      0.00000
     12       9.0994      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9564      1.00000
      2      -3.9222      1.00000
      3      -2.5532      1.00000
      4      -2.4935      1.00000
      5      -0.8400      1.00000
      6       0.0273      1.00000
      7       2.4555      1.03539
      8       2.8470      0.03451
      9       5.2839     -0.00000
     10       5.7521     -0.00000
     11       8.6056      0.00000
     12       9.0944      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8271      1.00000
      2      -9.4067      1.00000
      3      -7.4158      1.00000
      4      -4.4718      1.00000
      5      -1.2430      1.00000
      6       2.8387      0.05082
      7       5.0758     -0.00000
      8       7.0503     -0.00000
      9       7.2464     -0.00000
     10      10.6711      0.00000
     11      10.7321      0.00000
     12      11.4218      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8271      1.00000
      2      -9.4067      1.00000
      3      -7.4158      1.00000
      4      -4.4718      1.00000
      5      -1.2430      1.00000
      6       2.8387      0.05082
      7       5.0758     -0.00000
      8       7.0503     -0.00000
      9       7.2464     -0.00000
     10      10.6711      0.00000
     11      10.7321      0.00000
     12      11.4230      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8271      1.00000
      2      -9.4067      1.00000
      3      -7.4158      1.00000
      4      -4.4718      1.00000
      5      -1.2430      1.00000
      6       2.8387      0.05082
      7       5.0758     -0.00000
      8       7.0503     -0.00000
      9       7.2464     -0.00000
     10      10.6711      0.00000
     11      10.7321      0.00000
     12      11.4204      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7260     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7260     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7260     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7260     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7260     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7260     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4947      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9321      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9321      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9321      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9321      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9321      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9321      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42840
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5812     -0.00000
     12       8.3299      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42840
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5812     -0.00000
     12       8.3301      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42840
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5812     -0.00000
     12       8.3301      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42840
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5812     -0.00000
     12       8.3301      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42840
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5812     -0.00000
     12       8.3301      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42840
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5812     -0.00000
     12       8.3301      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9543      1.00000
      2      -7.5241      1.00000
      3      -5.5244      1.00000
      4      -2.5604      1.00000
      5       0.6027      1.00000
      6       4.3190     -0.00000
      7       5.6626     -0.00000
      8       6.1203     -0.00000
      9       6.8415     -0.00000
     10       7.1636     -0.00000
     11       7.3067     -0.00000
     12       8.7075      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9543      1.00000
      2      -7.5241      1.00000
      3      -5.5244      1.00000
      4      -2.5604      1.00000
      5       0.6027      1.00000
      6       4.3190     -0.00000
      7       5.6626     -0.00000
      8       6.1203     -0.00000
      9       6.8415     -0.00000
     10       7.1636     -0.00000
     11       7.3067     -0.00000
     12       8.7075      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9543      1.00000
      2      -7.5241      1.00000
      3      -5.5244      1.00000
      4      -2.5604      1.00000
      5       0.6027      1.00000
      6       4.3190     -0.00000
      7       5.6626     -0.00000
      8       6.1203     -0.00000
      9       6.8415     -0.00000
     10       7.1636     -0.00000
     11       7.3067     -0.00000
     12       8.7075      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48973
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48973
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48973
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48973
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48973
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48973
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9175     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6481     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9175     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6483     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9175     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6485     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9175     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6485     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9175     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6483     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9175     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6485     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3323      1.00000
      2      -3.2925      1.00000
      3      -1.9211      1.00000
      4      -1.8802      1.00000
      5      -0.2416      1.00000
      6       0.6483      1.00000
      7       2.9393     -0.03503
      8       3.1661     -0.00255
      9       4.2768     -0.00000
     10       5.6082     -0.00000
     11       6.0004     -0.00000
     12       6.4897     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3323      1.00000
      2      -3.2925      1.00000
      3      -1.9211      1.00000
      4      -1.8802      1.00000
      5      -0.2416      1.00000
      6       0.6483      1.00000
      7       2.9393     -0.03503
      8       3.1661     -0.00255
      9       4.2768     -0.00000
     10       5.6082     -0.00000
     11       6.0004     -0.00000
     12       6.4897     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3323      1.00000
      2      -3.2925      1.00000
      3      -1.9211      1.00000
      4      -1.8802      1.00000
      5      -0.2416      1.00000
      6       0.6483      1.00000
      7       2.9393     -0.03503
      8       3.1661     -0.00255
      9       4.2768     -0.00000
     10       5.6082     -0.00000
     11       6.0004     -0.00000
     12       6.4897     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8220      1.00000
      2      -4.3768      1.00000
      3      -2.3892      1.00000
      4       0.3755      1.00000
      5       1.4958      1.00000
      6       1.7880      1.00000
      7       2.9781     -0.03284
      8       3.2700     -0.00023
      9       4.0473     -0.00000
     10       4.7808     -0.00000
     11       5.6176     -0.00000
     12       7.3931     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8220      1.00000
      2      -4.3768      1.00000
      3      -2.3892      1.00000
      4       0.3755      1.00000
      5       1.4958      1.00000
      6       1.7880      1.00000
      7       2.9781     -0.03284
      8       3.2700     -0.00023
      9       4.0473     -0.00000
     10       4.7808     -0.00000
     11       5.6176     -0.00000
     12       7.3931     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8220      1.00000
      2      -4.3768      1.00000
      3      -2.3892      1.00000
      4       0.3755      1.00000
      5       1.4958      1.00000
      6       1.7880      1.00000
      7       2.9781     -0.03284
      8       3.2700     -0.00023
      9       4.0473     -0.00000
     10       4.7808     -0.00000
     11       5.6176     -0.00000
     12       7.3931     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4908      1.00000
      2      -1.4185      1.00000
      3      -1.4180      1.00000
      4      -0.1034      1.00000
      5      -0.1021      1.00000
      6      -0.0553      1.00000
      7       1.6429      1.00000
      8       1.6482      1.00000
      9       3.1343     -0.00477
     10       4.9596     -0.00000
     11       5.3665     -0.00000
     12       5.3703     -0.00000
 Fermi energy:         2.7051922777

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4508      1.00000
      2     -10.0331      1.00000
      3      -8.0455      1.00000
      4      -5.1135      1.00000
      5      -1.8691      1.00000
      6       2.2425      1.00259
      7       4.5503     -0.00000
      8       6.5419     -0.00000
      9       6.7549     -0.00000
     10      10.8391      0.00000
     11      10.9159      0.00000
     12      15.4366      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2429      1.00000
      2      -9.8244      1.00000
      3      -7.8356      1.00000
      4      -4.8993      1.00000
      5      -1.6600      1.00000
      6       2.4453      1.03475
      7       4.7270     -0.00000
      8       6.7141     -0.00000
      9       6.9231     -0.00000
     10      10.9787      0.00000
     11      11.0320      0.00000
     12      12.5447      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2429      1.00000
      2      -9.8244      1.00000
      3      -7.8356      1.00000
      4      -4.8993      1.00000
      5      -1.6600      1.00000
      6       2.4453      1.03475
      7       4.7270     -0.00000
      8       6.7141     -0.00000
      9       6.9231     -0.00000
     10      10.9787      0.00000
     11      11.0320      0.00000
     12      12.5447      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2429      1.00000
      2      -9.8244      1.00000
      3      -7.8356      1.00000
      4      -4.8993      1.00000
      5      -1.6600      1.00000
      6       2.4453      1.03475
      7       4.7270     -0.00000
      8       6.7141     -0.00000
      9       6.9231     -0.00000
     10      10.9787      0.00000
     11      11.0320      0.00000
     12      12.5447      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6192      1.00000
      2      -9.1978      1.00000
      3      -7.2058      1.00000
      4      -4.2584      1.00000
      5      -1.0351      1.00000
      6       3.0286     -0.02214
      7       5.2457     -0.00000
      8       7.1959     -0.00000
      9       7.3880     -0.00000
     10       9.0318      0.00000
     11      10.0492      0.00000
     12      11.4497      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6192      1.00000
      2      -9.1978      1.00000
      3      -7.2058      1.00000
      4      -4.2584      1.00000
      5      -1.0351      1.00000
      6       3.0286     -0.02214
      7       5.2457     -0.00000
      8       7.1959     -0.00000
      9       7.3880     -0.00000
     10       9.0318      0.00000
     11      10.0492      0.00000
     12      11.4497      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6192      1.00000
      2      -9.1978      1.00000
      3      -7.2058      1.00000
      4      -4.2584      1.00000
      5      -1.0351      1.00000
      6       3.0286     -0.02214
      7       5.2457     -0.00000
      8       7.1959     -0.00000
      9       7.3880     -0.00000
     10       9.0318      0.00000
     11      10.0492      0.00000
     12      11.4497      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.1523      1.00000
      3      -6.1552      1.00000
      4      -3.1949      1.00000
      5      -0.0064      1.00000
      6       3.8514     -0.00000
      7       5.3397     -0.00000
      8       6.2517     -0.00000
      9       6.7254     -0.00000
     10       8.1049     -0.00000
     11       8.2442      0.00000
     12       8.6330      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.1523      1.00000
      3      -6.1552      1.00000
      4      -3.1949      1.00000
      5      -0.0064      1.00000
      6       3.8514     -0.00000
      7       5.3397     -0.00000
      8       6.2517     -0.00000
      9       6.7254     -0.00000
     10       8.1049     -0.00000
     11       8.2442      0.00000
     12       8.6330      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.1523      1.00000
      3      -6.1552      1.00000
      4      -3.1949      1.00000
      5      -0.0064      1.00000
      6       3.8514     -0.00000
      7       5.3397     -0.00000
      8       6.2517     -0.00000
      9       6.7254     -0.00000
     10       8.1049     -0.00000
     11       8.2442      0.00000
     12       8.6330      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1205      1.00000
      2      -6.6856      1.00000
      3      -4.6842      1.00000
      4      -1.7327      1.00000
      5       1.2044      1.00000
      6       2.1190      1.00014
      7       3.4422     -0.00000
      8       5.2363     -0.00000
      9       5.4856     -0.00000
     10       7.4028     -0.00000
     11       7.9464     -0.00000
     12       9.3052      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1205      1.00000
      2      -6.6856      1.00000
      3      -4.6842      1.00000
      4      -1.7327      1.00000
      5       1.2044      1.00000
      6       2.1190      1.00014
      7       3.4422     -0.00000
      8       5.2363     -0.00000
      9       5.4856     -0.00000
     10       7.4028     -0.00000
     11       7.9464     -0.00000
     12       9.3855      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1205      1.00000
      2      -6.6856      1.00000
      3      -4.6842      1.00000
      4      -1.7327      1.00000
      5       1.2044      1.00000
      6       2.1190      1.00014
      7       3.4422     -0.00000
      8       5.2363     -0.00000
      9       5.4856     -0.00000
     10       7.4028     -0.00000
     11       7.9464     -0.00000
     12       9.2842      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2402      1.00000
      2      -4.7975      1.00000
      3      -2.8138      1.00000
      4      -1.2840      1.00000
      5      -0.1823      1.00000
      6       0.7532      1.00000
      7       2.3715      1.02018
      8       3.4099     -0.00000
      9       5.1614     -0.00000
     10       7.0022     -0.00000
     11       7.9154     -0.00000
     12       9.1151      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2402      1.00000
      2      -4.7975      1.00000
      3      -2.8138      1.00000
      4      -1.2840      1.00000
      5      -0.1823      1.00000
      6       0.7532      1.00000
      7       2.3715      1.02018
      8       3.4099     -0.00000
      9       5.1614     -0.00000
     10       7.0022     -0.00000
     11       7.9154     -0.00000
     12       8.9627      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2402      1.00000
      2      -4.7975      1.00000
      3      -2.8138      1.00000
      4      -1.2840      1.00000
      5      -0.1823      1.00000
      6       0.7532      1.00000
      7       2.3715      1.02018
      8       3.4099     -0.00000
      9       5.1614     -0.00000
     10       7.0022     -0.00000
     11       7.9154     -0.00000
     12       9.0533      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9564      1.00000
      2      -3.9222      1.00000
      3      -2.5532      1.00000
      4      -2.4935      1.00000
      5      -0.8400      1.00000
      6       0.0273      1.00000
      7       2.4555      1.03539
      8       2.8470      0.03453
      9       5.2838     -0.00000
     10       5.7521     -0.00000
     11       8.6056      0.00000
     12       9.0945      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9564      1.00000
      2      -3.9222      1.00000
      3      -2.5532      1.00000
      4      -2.4935      1.00000
      5      -0.8400      1.00000
      6       0.0273      1.00000
      7       2.4555      1.03539
      8       2.8470      0.03453
      9       5.2838     -0.00000
     10       5.7521     -0.00000
     11       8.6056      0.00000
     12       9.0945      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9564      1.00000
      2      -3.9222      1.00000
      3      -2.5532      1.00000
      4      -2.4935      1.00000
      5      -0.8400      1.00000
      6       0.0273      1.00000
      7       2.4555      1.03539
      8       2.8470      0.03453
      9       5.2838     -0.00000
     10       5.7521     -0.00000
     11       8.6056      0.00000
     12       9.0943      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8271      1.00000
      2      -9.4067      1.00000
      3      -7.4158      1.00000
      4      -4.4718      1.00000
      5      -1.2430      1.00000
      6       2.8387      0.05083
      7       5.0758     -0.00000
      8       7.0503     -0.00000
      9       7.2464     -0.00000
     10      10.6711      0.00000
     11      10.7321      0.00000
     12      11.4232      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8271      1.00000
      2      -9.4067      1.00000
      3      -7.4158      1.00000
      4      -4.4718      1.00000
      5      -1.2430      1.00000
      6       2.8387      0.05083
      7       5.0758     -0.00000
      8       7.0503     -0.00000
      9       7.2464     -0.00000
     10      10.6711      0.00000
     11      10.7321      0.00000
     12      11.4222      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8271      1.00000
      2      -9.4067      1.00000
      3      -7.4158      1.00000
      4      -4.4718      1.00000
      5      -1.2430      1.00000
      6       2.8387      0.05083
      7       5.0758     -0.00000
      8       7.0503     -0.00000
      9       7.2464     -0.00000
     10      10.6711      0.00000
     11      10.7321      0.00000
     12      11.4248      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7259     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7259     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7259     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7259     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7259     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9952      1.00000
      2      -8.5707      1.00000
      3      -6.5756      1.00000
      4      -3.6194      1.00000
      5      -0.4145      1.00000
      6       3.5735     -0.00000
      7       5.7259     -0.00000
      8       7.0974     -0.00000
      9       7.7470     -0.00000
     10       8.1681      0.00000
     11       8.5169      0.00000
     12       9.4946      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9318      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9318      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9318      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9318      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9318      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7460      1.00000
      2      -7.3146      1.00000
      3      -5.3143      1.00000
      4      -2.3513      1.00000
      5       0.7896      1.00000
      6       3.5781     -0.00000
      7       4.7727     -0.00000
      8       5.3642     -0.00000
      9       6.7264     -0.00000
     10       7.0816     -0.00000
     11       8.1472     -0.00000
     12       8.9318      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42847
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5811     -0.00000
     12       8.3275      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42847
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5811     -0.00000
     12       8.3275      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42847
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5811     -0.00000
     12       8.3275      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42847
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5811     -0.00000
     12       8.3275      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42847
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5811     -0.00000
     12       8.3275      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0766      1.00000
      2      -5.6363      1.00000
      3      -3.6374      1.00000
      4      -0.7687      1.00000
      5       0.4467      1.00000
      6       1.9108      1.00000
      7       2.7212      0.42847
      8       3.9392     -0.00000
      9       6.1031     -0.00000
     10       6.6938     -0.00000
     11       7.5811     -0.00000
     12       8.3275      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9845      1.00000
      2      -3.5438      1.00000
      3      -2.4850      1.00000
      4      -1.6865      1.00000
      5      -0.9381      1.00000
      6       0.9784      1.00000
      7       1.7772      1.00000
      8       3.9873     -0.00000
      9       4.5366     -0.00000
     10       6.7185     -0.00000
     11       7.1349     -0.00000
     12       8.0940     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9543      1.00000
      2      -7.5241      1.00000
      3      -5.5244      1.00000
      4      -2.5604      1.00000
      5       0.6026      1.00000
      6       4.3190     -0.00000
      7       5.6626     -0.00000
      8       6.1202     -0.00000
      9       6.8415     -0.00000
     10       7.1636     -0.00000
     11       7.3067     -0.00000
     12       8.7075      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9543      1.00000
      2      -7.5241      1.00000
      3      -5.5244      1.00000
      4      -2.5604      1.00000
      5       0.6026      1.00000
      6       4.3190     -0.00000
      7       5.6626     -0.00000
      8       6.1202     -0.00000
      9       6.8415     -0.00000
     10       7.1636     -0.00000
     11       7.3067     -0.00000
     12       8.7075      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9543      1.00000
      2      -7.5241      1.00000
      3      -5.5244      1.00000
      4      -2.5604      1.00000
      5       0.6026      1.00000
      6       4.3190     -0.00000
      7       5.6626     -0.00000
      8       6.1202     -0.00000
      9       6.8415     -0.00000
     10       7.1636     -0.00000
     11       7.3067     -0.00000
     12       8.7075      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48978
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48978
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48978
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48978
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48978
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4945      1.00000
      2      -6.0559      1.00000
      3      -4.0542      1.00000
      4      -1.1121      1.00000
      5       1.7865      1.00000
      6       2.7055      0.48978
      7       4.0120     -0.00000
      8       4.7404     -0.00000
      9       5.6650     -0.00000
     10       5.9942     -0.00000
     11       6.6716     -0.00000
     12       7.7941     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9174     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6479     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9174     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6479     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9174     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6477     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9174     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6477     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9174     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6476     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6126      1.00000
      2      -4.1677      1.00000
      3      -2.1914      1.00000
      4      -0.6685      1.00000
      5       0.4170      1.00000
      6       1.3473      1.00000
      7       2.9174     -0.03071
      8       3.7534     -0.00000
      9       4.4305     -0.00000
     10       5.4392     -0.00000
     11       6.2268     -0.00000
     12       7.6478     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3323      1.00000
      2      -3.2925      1.00000
      3      -1.9211      1.00000
      4      -1.8802      1.00000
      5      -0.2416      1.00000
      6       0.6483      1.00000
      7       2.9393     -0.03503
      8       3.1661     -0.00255
      9       4.2768     -0.00000
     10       5.6082     -0.00000
     11       6.0004     -0.00000
     12       6.4897     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3323      1.00000
      2      -3.2925      1.00000
      3      -1.9211      1.00000
      4      -1.8802      1.00000
      5      -0.2416      1.00000
      6       0.6483      1.00000
      7       2.9393     -0.03503
      8       3.1661     -0.00255
      9       4.2768     -0.00000
     10       5.6082     -0.00000
     11       6.0004     -0.00000
     12       6.4897     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3323      1.00000
      2      -3.2925      1.00000
      3      -1.9211      1.00000
      4      -1.8802      1.00000
      5      -0.2416      1.00000
      6       0.6483      1.00000
      7       2.9393     -0.03503
      8       3.1661     -0.00255
      9       4.2768     -0.00000
     10       5.6082     -0.00000
     11       6.0004     -0.00000
     12       6.4897     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8220      1.00000
      2      -4.3768      1.00000
      3      -2.3892      1.00000
      4       0.3755      1.00000
      5       1.4958      1.00000
      6       1.7880      1.00000
      7       2.9781     -0.03284
      8       3.2700     -0.00023
      9       4.0472     -0.00000
     10       4.7808     -0.00000
     11       5.6176     -0.00000
     12       7.3931     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8220      1.00000
      2      -4.3768      1.00000
      3      -2.3892      1.00000
      4       0.3755      1.00000
      5       1.4958      1.00000
      6       1.7880      1.00000
      7       2.9781     -0.03284
      8       3.2700     -0.00023
      9       4.0472     -0.00000
     10       4.7808     -0.00000
     11       5.6176     -0.00000
     12       7.3931     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8220      1.00000
      2      -4.3768      1.00000
      3      -2.3892      1.00000
      4       0.3755      1.00000
      5       1.4958      1.00000
      6       1.7880      1.00000
      7       2.9781     -0.03284
      8       3.2700     -0.00023
      9       4.0472     -0.00000
     10       4.7808     -0.00000
     11       5.6176     -0.00000
     12       7.3931     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7292      1.00000
      2      -2.2934      1.00000
      3      -1.2402      1.00000
      4      -0.4824      1.00000
      5       0.2807      1.00000
      6       1.1559      1.00000
      7       2.1154      1.00013
      8       2.2829      1.00561
      9       3.5702     -0.00000
     10       4.8060     -0.00000
     11       5.5386     -0.00000
     12       5.7899     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4908      1.00000
      2      -1.4185      1.00000
      3      -1.4180      1.00000
      4      -0.1034      1.00000
      5      -0.1021      1.00000
      6      -0.0553      1.00000
      7       1.6429      1.00000
      8       1.6482      1.00000
      9       3.1343     -0.00477
     10       4.9596     -0.00000
     11       5.3665     -0.00000
     12       5.3703     -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  15.782  -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  13.803   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  15.782  -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
116.077 -61.998   0.000  -0.192  -0.000  -0.000  -0.007   0.000
-61.998  33.114  -0.000   0.094   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.112  -0.000  -0.000  -0.327   0.000   0.000
 -0.192   0.094  -0.000   1.677   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
 -0.007   0.005   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      0.0014
    FORHF :  cpu time    266.5548: real time    268.5263
    FORNL :  cpu time      0.3690: real time      0.3741
    FORCOR:  cpu time      1.8690: real time      1.8801
    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
 -----------------------------------------------------------------------------------------------
   0.314E-06 0.419E-06 0.158E+03   0.410E-13 0.247E-13 -.157E+03   -.159E-06 -.556E-06 -.113E+01
   0.126E-05 0.181E-05 0.542E+02   -.156E-12 -.898E-13 -.539E+02   -.119E-05 -.168E-05 -.243E+00
   0.236E-05 -.131E-05 -.541E+02   0.162E-12 0.985E-13 0.539E+02   -.286E-05 0.129E-05 0.230E+00
   0.176E-06 -.975E-06 -.158E+03   -.465E-13 -.285E-13 0.157E+03   -.232E-06 0.109E-05 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.387E-05 -.337E-06 0.239E-01   0.721E-15 0.484E-14 0.000E+00   -.444E-05 0.151E-06 -.189E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.005462
      1.42873      0.82488      2.33311        -0.000001     -0.000000     -0.003899
      2.85746      1.64976      4.58687         0.000001      0.000001      0.008678
      0.00000      0.00000      6.91776        -0.000000     -0.000000     -0.010241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.021804


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94613033 eV

  energy  without entropy=      -10.94426500  energy(sigma->0) =      -10.94550855
 
 d Force =-0.7052580E-05[-0.693E-05,-0.718E-05]  d Energy =-0.2034256E-05-0.502E-05
 d Force = 0.1151601E+00[ 0.115E+00, 0.115E+00]  d Ewald  = 0.1151601E+00-0.141E-09


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


    POTLOK:  cpu time      1.8667: real time      1.8782


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.869E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5359
 eigenvalue spectrum of G is  1.0622  0.0097


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


    WAVPRE:  cpu time      0.0054: real time      0.0864
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0543: real time      0.0546
    POTLOK:  cpu time      1.8659: real time      1.8779
    EDDIAG:  cpu time    322.6890: real time    325.3749
    CHARGE:  cpu time      0.2008: real time      0.2028
 writing wavefunctions
     LOOP+:  cpu time   2868.1239: real time   2892.8324


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


    POTLOK:  cpu time      0.6442: real time      0.6501
    SETDIJ:  cpu time      1.2171: real time      1.2224
    TRIAL :  cpu time    322.9486: real time    325.6232
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    325.0212: real time    327.7097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5598393E-03  (-0.1619578E-02)
 number of electron      12.0000000 magnetization      -0.0000095
 augmentation part       -0.0005232 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52814665
  -Hartree energ DENC   =      -525.95328433
  -exchange      EXHF   =        26.62469125
  -V(xc)+E(xc)   XCENC  =       -66.84892823
  PAW double counting   =     81291.16634828   -81210.40766755
  entropy T*S    EENTRO =        -0.00185850
  eigenvalues    EBANDS =       -34.96245370
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94556338 eV

  energy without entropy =      -10.94370488  energy(sigma->0) =      -10.94494388
  exchange ACFDT corr.  =        -0.00361320  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2158: real time      1.2212
    TRIAL :  cpu time    323.0149: real time    325.6896
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    325.0789: real time    327.7670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4517991E-03  ( 0.4611408E-04)
 number of electron      12.0000000 magnetization      -0.0000093
 augmentation part       -0.0005224 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52814665
  -Hartree energ DENC   =      -525.89725476
  -exchange      EXHF   =        26.62438883
  -V(xc)+E(xc)   XCENC  =       -66.84903314
  PAW double counting   =     81290.88635849   -81210.12766987
  entropy T*S    EENTRO =        -0.00186498
  eigenvalues    EBANDS =       -35.01852604
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94601518 eV

  energy without entropy =      -10.94415020  energy(sigma->0) =      -10.94539352
  exchange ACFDT corr.  =        -0.00362233  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2172: real time      1.2229
    TRIAL :  cpu time    323.1167: real time    325.8050
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2018: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    325.1817: real time    327.8833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5506644E-04  (-0.4568441E-03)
 number of electron      12.0000000 magnetization      -0.0000092
 augmentation part       -0.0005221 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52814665
  -Hartree energ DENC   =      -525.86038145
  -exchange      EXHF   =        26.62417814
  -V(xc)+E(xc)   XCENC  =       -66.84910788
  PAW double counting   =     81290.91708411   -81210.15838534
  entropy T*S    EENTRO =        -0.00186577
  eigenvalues    EBANDS =       -35.05506252
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94596011 eV

  energy without entropy =      -10.94409435  energy(sigma->0) =      -10.94533819
  exchange ACFDT corr.  =        -0.00362861  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2165: real time      1.2222
    TRIAL :  cpu time    323.0739: real time    325.7414
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2022: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    325.1386: real time    327.8193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499138E-03  ( 0.2179610E-04)
 number of electron      12.0000000 magnetization      -0.0000090
 augmentation part       -0.0005223 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52814665
  -Hartree energ DENC   =      -525.86341579
  -exchange      EXHF   =        26.62416864
  -V(xc)+E(xc)   XCENC  =       -66.84911610
  PAW double counting   =     81291.37974284   -81210.62104737
  entropy T*S    EENTRO =        -0.00186297
  eigenvalues    EBANDS =       -35.05215628
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94611003 eV

  energy without entropy =      -10.94424706  energy(sigma->0) =      -10.94548904
  exchange ACFDT corr.  =        -0.00362907  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2252: real time      1.2310
    TRIAL :  cpu time    323.4543: real time    326.1168
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    325.5283: real time    328.2038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2925424E-04  (-0.1255866E-03)
 number of electron      12.0000000 magnetization      -0.0000087
 augmentation part       -0.0005224 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52814665
  -Hartree energ DENC   =      -525.88333095
  -exchange      EXHF   =        26.62425797
  -V(xc)+E(xc)   XCENC  =       -66.84909007
  PAW double counting   =     81291.96935460   -81211.21066136
  entropy T*S    EENTRO =        -0.00186144
  eigenvalues    EBANDS =       -35.03232778
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94608077 eV

  energy without entropy =      -10.94421933  energy(sigma->0) =      -10.94546029
  exchange ACFDT corr.  =        -0.00362630  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2171: real time      1.2227
    TRIAL :  cpu time    323.0185: real time    325.6955
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    325.0839: real time    327.7741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4744568E-04  ( 0.6880110E-05)
 number of electron      12.0000000 magnetization      -0.0000085
 augmentation part       -0.0005224 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52814665
  -Hartree energ DENC   =      -525.89424775
  -exchange      EXHF   =        26.62431816
  -V(xc)+E(xc)   XCENC  =       -66.84907220
  PAW double counting   =     81292.38500584   -81211.62632642
  entropy T*S    EENTRO =        -0.00186224
  eigenvalues    EBANDS =       -35.02152421
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612822 eV

  energy without entropy =      -10.94426598  energy(sigma->0) =      -10.94550747
  exchange ACFDT corr.  =        -0.00362478  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2147: real time      1.2202
    TRIAL :  cpu time    322.8691: real time    325.5289
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    324.9324: real time    327.6055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1140530E-04  (-0.3396179E-04)
 number of electron      12.0000000 magnetization      -0.0000083
 augmentation part       -0.0005223 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52814665
  -Hartree energ DENC   =      -525.89114959
  -exchange      EXHF   =        26.62431319
  -V(xc)+E(xc)   XCENC  =       -66.84907482
  PAW double counting   =     81292.58562984   -81211.82694619
  entropy T*S    EENTRO =        -0.00186393
  eigenvalues    EBANDS =       -35.02460681
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94611681 eV

  energy without entropy =      -10.94425288  energy(sigma->0) =      -10.94549550
  exchange ACFDT corr.  =        -0.00362553  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2181: real time      1.2239
    TRIAL :  cpu time    322.9365: real time    325.6139
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    325.0031: real time    327.6934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446725E-04  ( 0.1593831E-05)
 number of electron      12.0000000 magnetization      -0.0000081
 augmentation part       -0.0005222 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52814665
  -Hartree energ DENC   =      -525.88341746
  -exchange      EXHF   =        26.62428141
  -V(xc)+E(xc)   XCENC  =       -66.84908573
  PAW double counting   =     81292.74934433   -81211.99066679
  entropy T*S    EENTRO =        -0.00186466
  eigenvalues    EBANDS =       -35.03230291
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613128 eV

  energy without entropy =      -10.94426662  energy(sigma->0) =      -10.94550973
  exchange ACFDT corr.  =        -0.00362709  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6478
    SETDIJ:  cpu time      1.2170: real time      1.2224
    TRIAL :  cpu time    323.6726: real time    326.3705
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    322.8391: real time    325.5741
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    648.5759: real time    654.0218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3782799E-05  (-0.8858925E-05)
 number of electron      12.0000000 magnetization      -0.0000079
 augmentation part       -0.0005222 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.52814665
  -Hartree energ DENC   =      -525.88008898
  -exchange      EXHF   =        26.62427842
  -V(xc)+E(xc)   XCENC  =       -66.84909011
  PAW double counting   =     81292.94002854   -81212.18135003
  entropy T*S    EENTRO =        -0.00186435
  eigenvalues    EBANDS =       -35.03561042
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612750 eV

  energy without entropy =      -10.94426315  energy(sigma->0) =      -10.94550605
  exchange ACFDT corr.  =        -0.00362776  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9256


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4324       2 -70.3233       3 -70.3351       4 -70.4585
 
 
 
 E-fermi :   2.7051     XC(G=0):  -4.7626     alpha+bet : -8.1680

 Fermi energy:         2.7051267433

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4489      1.00000
      2     -10.0320      1.00000
      3      -8.0447      1.00000
      4      -5.1127      1.00000
      5      -1.8684      1.00000
      6       2.2429      1.00259
      7       4.5495     -0.00000
      8       6.5412     -0.00000
      9       6.7546     -0.00000
     10      10.8388      0.00000
     11      10.9157      0.00000
     12      15.4403      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2411      1.00000
      2      -9.8232      1.00000
      3      -7.8348      1.00000
      4      -4.8986      1.00000
      5      -1.6593      1.00000
      6       2.4458      1.03475
      7       4.7263     -0.00000
      8       6.7134     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5465      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2411      1.00000
      2      -9.8232      1.00000
      3      -7.8348      1.00000
      4      -4.8986      1.00000
      5      -1.6593      1.00000
      6       2.4458      1.03475
      7       4.7263     -0.00000
      8       6.7134     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5465      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2411      1.00000
      2      -9.8232      1.00000
      3      -7.8348      1.00000
      4      -4.8986      1.00000
      5      -1.6593      1.00000
      6       2.4458      1.03475
      7       4.7263     -0.00000
      8       6.7134     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5465      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6173      1.00000
      2      -9.1966      1.00000
      3      -7.2050      1.00000
      4      -4.2577      1.00000
      5      -1.0344      1.00000
      6       3.0290     -0.02215
      7       5.2449     -0.00000
      8       7.1953     -0.00000
      9       7.3877     -0.00000
     10       9.0335      0.00000
     11      10.0503      0.00000
     12      11.4481      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6173      1.00000
      2      -9.1966      1.00000
      3      -7.2050      1.00000
      4      -4.2577      1.00000
      5      -1.0344      1.00000
      6       3.0290     -0.02215
      7       5.2449     -0.00000
      8       7.1953     -0.00000
      9       7.3877     -0.00000
     10       9.0335      0.00000
     11      10.0503      0.00000
     12      11.4480      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6173      1.00000
      2      -9.1966      1.00000
      3      -7.2050      1.00000
      4      -4.2577      1.00000
      5      -1.0344      1.00000
      6       3.0290     -0.02215
      7       5.2449     -0.00000
      8       7.1953     -0.00000
      9       7.3877     -0.00000
     10       9.0335      0.00000
     11      10.0503      0.00000
     12      11.4480      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5771      1.00000
      2      -8.1511      1.00000
      3      -6.1544      1.00000
      4      -3.1942      1.00000
      5      -0.0056      1.00000
      6       3.8520     -0.00000
      7       5.3410     -0.00000
      8       6.2512     -0.00000
      9       6.7266     -0.00000
     10       8.1044     -0.00000
     11       8.2443      0.00000
     12       8.6334      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5771      1.00000
      2      -8.1511      1.00000
      3      -6.1544      1.00000
      4      -3.1942      1.00000
      5      -0.0056      1.00000
      6       3.8520     -0.00000
      7       5.3410     -0.00000
      8       6.2512     -0.00000
      9       6.7266     -0.00000
     10       8.1044     -0.00000
     11       8.2443      0.00000
     12       8.6333      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5771      1.00000
      2      -8.1511      1.00000
      3      -6.1544      1.00000
      4      -3.1942      1.00000
      5      -0.0056      1.00000
      6       3.8520     -0.00000
      7       5.3410     -0.00000
      8       6.2512     -0.00000
      9       6.7266     -0.00000
     10       8.1044     -0.00000
     11       8.2443      0.00000
     12       8.6334      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1186      1.00000
      2      -6.6844      1.00000
      3      -4.6834      1.00000
      4      -1.7319      1.00000
      5       1.2055      1.00000
      6       2.1205      1.00014
      7       3.4433     -0.00000
      8       5.2369     -0.00000
      9       5.4863     -0.00000
     10       7.4021     -0.00000
     11       7.9472     -0.00000
     12       9.3149      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1186      1.00000
      2      -6.6844      1.00000
      3      -4.6834      1.00000
      4      -1.7319      1.00000
      5       1.2055      1.00000
      6       2.1205      1.00014
      7       3.4433     -0.00000
      8       5.2369     -0.00000
      9       5.4863     -0.00000
     10       7.4021     -0.00000
     11       7.9472     -0.00000
     12       9.3246      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1186      1.00000
      2      -6.6844      1.00000
      3      -4.6834      1.00000
      4      -1.7319      1.00000
      5       1.2055      1.00000
      6       2.1205      1.00014
      7       3.4433     -0.00000
      8       5.2369     -0.00000
      9       5.4863     -0.00000
     10       7.4021     -0.00000
     11       7.9472     -0.00000
     12       9.7377      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7963      1.00000
      3      -2.8130      1.00000
      4      -1.2822      1.00000
      5      -0.1813      1.00000
      6       0.7541      1.00000
      7       2.3723      1.02019
      8       3.4106     -0.00000
      9       5.1622     -0.00000
     10       7.0026     -0.00000
     11       7.9161     -0.00000
     12       9.2758      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7963      1.00000
      3      -2.8130      1.00000
      4      -1.2822      1.00000
      5      -0.1813      1.00000
      6       0.7541      1.00000
      7       2.3723      1.02019
      8       3.4106     -0.00000
      9       5.1622     -0.00000
     10       7.0026     -0.00000
     11       7.9161     -0.00000
     12       9.0394      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7963      1.00000
      3      -2.8130      1.00000
      4      -1.2822      1.00000
      5      -0.1813      1.00000
      6       0.7541      1.00000
      7       2.3723      1.02019
      8       3.4106     -0.00000
      9       5.1622     -0.00000
     10       7.0026     -0.00000
     11       7.9161     -0.00000
     12       8.9795      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9203      1.00000
      3      -2.5519      1.00000
      4      -2.4924      1.00000
      5      -0.8392      1.00000
      6       0.0280      1.00000
      7       2.4560      1.03540
      8       2.8480      0.03469
      9       5.2844     -0.00000
     10       5.7528     -0.00000
     11       8.6060      0.00000
     12       9.0962      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9203      1.00000
      3      -2.5519      1.00000
      4      -2.4924      1.00000
      5      -0.8392      1.00000
      6       0.0280      1.00000
      7       2.4560      1.03540
      8       2.8480      0.03469
      9       5.2844     -0.00000
     10       5.7528     -0.00000
     11       8.6060      0.00000
     12       9.0979      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9203      1.00000
      3      -2.5519      1.00000
      4      -2.4924      1.00000
      5      -0.8392      1.00000
      6       0.0280      1.00000
      7       2.4560      1.03540
      8       2.8480      0.03469
      9       5.2844     -0.00000
     10       5.7528     -0.00000
     11       8.6060      0.00000
     12       9.0949      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8253      1.00000
      2      -9.4055      1.00000
      3      -7.4150      1.00000
      4      -4.4711      1.00000
      5      -1.2423      1.00000
      6       2.8391      0.05088
      7       5.0750     -0.00000
      8       7.0497     -0.00000
      9       7.2461     -0.00000
     10      10.6723      0.00000
     11      10.7336      0.00000
     12      11.4223      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8253      1.00000
      2      -9.4055      1.00000
      3      -7.4150      1.00000
      4      -4.4711      1.00000
      5      -1.2423      1.00000
      6       2.8391      0.05088
      7       5.0750     -0.00000
      8       7.0497     -0.00000
      9       7.2461     -0.00000
     10      10.6723      0.00000
     11      10.7336      0.00000
     12      11.4235      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8253      1.00000
      2      -9.4055      1.00000
      3      -7.4150      1.00000
      4      -4.4711      1.00000
      5      -1.2423      1.00000
      6       2.8391      0.05088
      7       5.0750     -0.00000
      8       7.0497     -0.00000
      9       7.2461     -0.00000
     10      10.6723      0.00000
     11      10.7336      0.00000
     12      11.4208      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4963      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4963      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3134      1.00000
      4      -2.3506      1.00000
      5       0.7904      1.00000
      6       3.5797     -0.00000
      7       4.7733     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9289      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3134      1.00000
      4      -2.3506      1.00000
      5       0.7904      1.00000
      6       3.5797     -0.00000
      7       4.7733     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9289      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3134      1.00000
      4      -2.3506      1.00000
      5       0.7904      1.00000
      6       3.5797     -0.00000
      7       4.7733     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9289      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3134      1.00000
      4      -2.3506      1.00000
      5       0.7904      1.00000
      6       3.5797     -0.00000
      7       4.7733     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9289      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3134      1.00000
      4      -2.3506      1.00000
      5       0.7904      1.00000
      6       3.5797     -0.00000
      7       4.7733     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9289      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3134      1.00000
      4      -2.3506      1.00000
      5       0.7904      1.00000
      6       3.5797     -0.00000
      7       4.7733     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9289      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
      7       2.7220      0.42806
      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3282      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
      7       2.7220      0.42807
      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3283      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
      7       2.7220      0.42806
      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3283      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
      7       2.7220      0.42806
      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3283      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
      7       2.7220      0.42806
      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3283      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
      7       2.7220      0.42807
      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3283      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9525      1.00000
      2      -7.5229      1.00000
      3      -5.5236      1.00000
      4      -2.5596      1.00000
      5       0.6034      1.00000
      6       4.3196     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8411     -0.00000
     10       7.1646     -0.00000
     11       7.3080     -0.00000
     12       8.7084      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9525      1.00000
      2      -7.5229      1.00000
      3      -5.5236      1.00000
      4      -2.5596      1.00000
      5       0.6034      1.00000
      6       4.3196     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8411     -0.00000
     10       7.1646     -0.00000
     11       7.3080     -0.00000
     12       8.7084      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9525      1.00000
      2      -7.5229      1.00000
      3      -5.5236      1.00000
      4      -2.5596      1.00000
      5       0.6034      1.00000
      6       4.3196     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8411     -0.00000
     10       7.1646     -0.00000
     11       7.3080     -0.00000
     12       8.7084      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49001
      7       4.0132     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49002
      7       4.0132     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49002
      7       4.0132     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49001
      7       4.0132     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49002
      7       4.0132     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49002
      7       4.0132     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3482      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6486     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3482      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6488     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3482      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6489     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3482      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6489     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3482      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6488     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3482      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6490     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3304      1.00000
      2      -3.2907      1.00000
      3      -1.9200      1.00000
      4      -1.8789      1.00000
      5      -0.2408      1.00000
      6       0.6490      1.00000
      7       2.9398     -0.03504
      8       3.1674     -0.00255
      9       4.2784     -0.00000
     10       5.6090     -0.00000
     11       6.0008     -0.00000
     12       6.4906     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3304      1.00000
      2      -3.2907      1.00000
      3      -1.9200      1.00000
      4      -1.8789      1.00000
      5      -0.2408      1.00000
      6       0.6490      1.00000
      7       2.9398     -0.03504
      8       3.1674     -0.00255
      9       4.2784     -0.00000
     10       5.6090     -0.00000
     11       6.0008     -0.00000
     12       6.4906     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3304      1.00000
      2      -3.2907      1.00000
      3      -1.9200      1.00000
      4      -1.8789      1.00000
      5      -0.2408      1.00000
      6       0.6490      1.00000
      7       2.9398     -0.03504
      8       3.1674     -0.00255
      9       4.2784     -0.00000
     10       5.6090     -0.00000
     11       6.0008     -0.00000
     12       6.4906     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3756      1.00000
      3      -2.3884      1.00000
      4       0.3765      1.00000
      5       1.4977      1.00000
      6       1.7897      1.00000
      7       2.9788     -0.03282
      8       3.2713     -0.00023
      9       4.0480     -0.00000
     10       4.7816     -0.00000
     11       5.6183     -0.00000
     12       7.3936     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3756      1.00000
      3      -2.3884      1.00000
      4       0.3765      1.00000
      5       1.4977      1.00000
      6       1.7897      1.00000
      7       2.9788     -0.03282
      8       3.2713     -0.00023
      9       4.0480     -0.00000
     10       4.7816     -0.00000
     11       5.6183     -0.00000
     12       7.3936     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3756      1.00000
      3      -2.3884      1.00000
      4       0.3765      1.00000
      5       1.4977      1.00000
      6       1.7897      1.00000
      7       2.9788     -0.03282
      8       3.2713     -0.00023
      9       4.0480     -0.00000
     10       4.7816     -0.00000
     11       5.6183     -0.00000
     12       7.3936     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00562
      9       3.5711     -0.00000
     10       4.8066     -0.00000
     11       5.5394     -0.00000
     12       5.7906     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00562
      9       3.5711     -0.00000
     10       4.8066     -0.00000
     11       5.5394     -0.00000
     12       5.7906     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00562
      9       3.5711     -0.00000
     10       4.8066     -0.00000
     11       5.5394     -0.00000
     12       5.7906     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00562
      9       3.5711     -0.00000
     10       4.8066     -0.00000
     11       5.5394     -0.00000
     12       5.7906     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00562
      9       3.5711     -0.00000
     10       4.8066     -0.00000
     11       5.5394     -0.00000
     12       5.7906     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00562
      9       3.5711     -0.00000
     10       4.8066     -0.00000
     11       5.5394     -0.00000
     12       5.7906     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4889      1.00000
      2      -1.4171      1.00000
      3      -1.4156      1.00000
      4      -0.1080      1.00000
      5      -0.0955      1.00000
      6      -0.0537      1.00000
      7       1.6399      1.00000
      8       1.6527      1.00000
      9       3.1350     -0.00477
     10       4.9597     -0.00000
     11       5.3676     -0.00000
     12       5.3712     -0.00000
 Fermi energy:         2.7051267433

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4489      1.00000
      2     -10.0320      1.00000
      3      -8.0447      1.00000
      4      -5.1127      1.00000
      5      -1.8684      1.00000
      6       2.2429      1.00259
      7       4.5495     -0.00000
      8       6.5412     -0.00000
      9       6.7546     -0.00000
     10      10.8388      0.00000
     11      10.9157      0.00000
     12      15.4389      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2411      1.00000
      2      -9.8232      1.00000
      3      -7.8348      1.00000
      4      -4.8986      1.00000
      5      -1.6593      1.00000
      6       2.4458      1.03475
      7       4.7263     -0.00000
      8       6.7134     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5465      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2411      1.00000
      2      -9.8232      1.00000
      3      -7.8348      1.00000
      4      -4.8986      1.00000
      5      -1.6593      1.00000
      6       2.4458      1.03475
      7       4.7263     -0.00000
      8       6.7134     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5465      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2411      1.00000
      2      -9.8232      1.00000
      3      -7.8348      1.00000
      4      -4.8986      1.00000
      5      -1.6593      1.00000
      6       2.4458      1.03475
      7       4.7263     -0.00000
      8       6.7134     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5465      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6173      1.00000
      2      -9.1966      1.00000
      3      -7.2050      1.00000
      4      -4.2577      1.00000
      5      -1.0344      1.00000
      6       3.0290     -0.02215
      7       5.2449     -0.00000
      8       7.1953     -0.00000
      9       7.3877     -0.00000
     10       9.0335      0.00000
     11      10.0503      0.00000
     12      11.4480      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6173      1.00000
      2      -9.1966      1.00000
      3      -7.2050      1.00000
      4      -4.2577      1.00000
      5      -1.0344      1.00000
      6       3.0290     -0.02215
      7       5.2449     -0.00000
      8       7.1953     -0.00000
      9       7.3877     -0.00000
     10       9.0335      0.00000
     11      10.0503      0.00000
     12      11.4480      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6173      1.00000
      2      -9.1966      1.00000
      3      -7.2050      1.00000
      4      -4.2577      1.00000
      5      -1.0344      1.00000
      6       3.0290     -0.02215
      7       5.2449     -0.00000
      8       7.1953     -0.00000
      9       7.3877     -0.00000
     10       9.0335      0.00000
     11      10.0503      0.00000
     12      11.4480      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5771      1.00000
      2      -8.1511      1.00000
      3      -6.1544      1.00000
      4      -3.1942      1.00000
      5      -0.0056      1.00000
      6       3.8519     -0.00000
      7       5.3410     -0.00000
      8       6.2512     -0.00000
      9       6.7266     -0.00000
     10       8.1044     -0.00000
     11       8.2443      0.00000
     12       8.6333      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5771      1.00000
      2      -8.1511      1.00000
      3      -6.1544      1.00000
      4      -3.1942      1.00000
      5      -0.0056      1.00000
      6       3.8519     -0.00000
      7       5.3410     -0.00000
      8       6.2512     -0.00000
      9       6.7266     -0.00000
     10       8.1044     -0.00000
     11       8.2443      0.00000
     12       8.6333      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5771      1.00000
      2      -8.1511      1.00000
      3      -6.1544      1.00000
      4      -3.1942      1.00000
      5      -0.0056      1.00000
      6       3.8519     -0.00000
      7       5.3410     -0.00000
      8       6.2512     -0.00000
      9       6.7266     -0.00000
     10       8.1044     -0.00000
     11       8.2443      0.00000
     12       8.6333      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1186      1.00000
      2      -6.6844      1.00000
      3      -4.6834      1.00000
      4      -1.7319      1.00000
      5       1.2055      1.00000
      6       2.1205      1.00014
      7       3.4433     -0.00000
      8       5.2369     -0.00000
      9       5.4863     -0.00000
     10       7.4021     -0.00000
     11       7.9471     -0.00000
     12       9.2875      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1186      1.00000
      2      -6.6844      1.00000
      3      -4.6834      1.00000
      4      -1.7319      1.00000
      5       1.2055      1.00000
      6       2.1205      1.00014
      7       3.4433     -0.00000
      8       5.2369     -0.00000
      9       5.4863     -0.00000
     10       7.4021     -0.00000
     11       7.9471     -0.00000
     12       9.3223      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1186      1.00000
      2      -6.6844      1.00000
      3      -4.6834      1.00000
      4      -1.7319      1.00000
      5       1.2055      1.00000
      6       2.1205      1.00014
      7       3.4433     -0.00000
      8       5.2369     -0.00000
      9       5.4863     -0.00000
     10       7.4021     -0.00000
     11       7.9471     -0.00000
     12       9.2799      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7963      1.00000
      3      -2.8130      1.00000
      4      -1.2822      1.00000
      5      -0.1813      1.00000
      6       0.7540      1.00000
      7       2.3723      1.02019
      8       3.4106     -0.00000
      9       5.1621     -0.00000
     10       7.0026     -0.00000
     11       7.9161     -0.00000
     12       9.0234      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7963      1.00000
      3      -2.8130      1.00000
      4      -1.2822      1.00000
      5      -0.1813      1.00000
      6       0.7540      1.00000
      7       2.3723      1.02019
      8       3.4106     -0.00000
      9       5.1621     -0.00000
     10       7.0026     -0.00000
     11       7.9161     -0.00000
     12       8.9527      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7963      1.00000
      3      -2.8130      1.00000
      4      -1.2822      1.00000
      5      -0.1813      1.00000
      6       0.7540      1.00000
      7       2.3723      1.02019
      8       3.4106     -0.00000
      9       5.1621     -0.00000
     10       7.0026     -0.00000
     11       7.9161     -0.00000
     12       8.9939      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9203      1.00000
      3      -2.5519      1.00000
      4      -2.4924      1.00000
      5      -0.8392      1.00000
      6       0.0280      1.00000
      7       2.4560      1.03540
      8       2.8480      0.03470
      9       5.2844     -0.00000
     10       5.7528     -0.00000
     11       8.6060      0.00000
     12       9.0950      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9203      1.00000
      3      -2.5519      1.00000
      4      -2.4924      1.00000
      5      -0.8392      1.00000
      6       0.0280      1.00000
      7       2.4560      1.03540
      8       2.8480      0.03470
      9       5.2844     -0.00000
     10       5.7528     -0.00000
     11       8.6060      0.00000
     12       9.0950      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9203      1.00000
      3      -2.5519      1.00000
      4      -2.4924      1.00000
      5      -0.8392      1.00000
      6       0.0280      1.00000
      7       2.4560      1.03540
      8       2.8480      0.03470
      9       5.2844     -0.00000
     10       5.7528     -0.00000
     11       8.6060      0.00000
     12       9.0949      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8253      1.00000
      2      -9.4055      1.00000
      3      -7.4150      1.00000
      4      -4.4711      1.00000
      5      -1.2423      1.00000
      6       2.8391      0.05089
      7       5.0750     -0.00000
      8       7.0497     -0.00000
      9       7.2461     -0.00000
     10      10.6723      0.00000
     11      10.7336      0.00000
     12      11.4239      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8253      1.00000
      2      -9.4055      1.00000
      3      -7.4150      1.00000
      4      -4.4711      1.00000
      5      -1.2423      1.00000
      6       2.8391      0.05089
      7       5.0750     -0.00000
      8       7.0497     -0.00000
      9       7.2461     -0.00000
     10      10.6723      0.00000
     11      10.7336      0.00000
     12      11.4227      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8253      1.00000
      2      -9.4055      1.00000
      3      -7.4150      1.00000
      4      -4.4711      1.00000
      5      -1.2423      1.00000
      6       2.8391      0.05089
      7       5.0750     -0.00000
      8       7.0497     -0.00000
      9       7.2461     -0.00000
     10      10.6723      0.00000
     11      10.7336      0.00000
     12      11.4255      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
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      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
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      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9933      1.00000
      2      -8.5695      1.00000
      3      -6.5748      1.00000
      4      -3.6186      1.00000
      5      -0.4138      1.00000
      6       3.5740     -0.00000
      7       5.7253     -0.00000
      8       7.0984     -0.00000
      9       7.7466     -0.00000
     10       8.1684      0.00000
     11       8.5180      0.00000
     12       9.4962      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3135      1.00000
      4      -2.3506      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
      7       4.7733     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9286      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3135      1.00000
      4      -2.3506      1.00000
      5       0.7903      1.00000
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      7       4.7733     -0.00000
      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9286      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3135      1.00000
      4      -2.3506      1.00000
      5       0.7903      1.00000
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      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9286      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3135      1.00000
      4      -2.3506      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
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      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9286      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3135      1.00000
      4      -2.3506      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
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      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9286      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7441      1.00000
      2      -7.3134      1.00000
      3      -5.3135      1.00000
      4      -2.3506      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
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      8       5.3653     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1484     -0.00000
     12       8.9286      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
      7       2.7220      0.42812
      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3269      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
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      8       3.9400     -0.00000
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     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3269      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
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      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3269      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
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      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3269      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
      7       2.7220      0.42812
      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3269      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6351      1.00000
      3      -3.6365      1.00000
      4      -0.7678      1.00000
      5       0.4485      1.00000
      6       1.9118      1.00000
      7       2.7220      0.42811
      8       3.9400     -0.00000
      9       6.1037     -0.00000
     10       6.6946     -0.00000
     11       7.5824     -0.00000
     12       8.3269      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
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      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
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      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
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      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9827      1.00000
      2      -3.5426      1.00000
      3      -2.4832      1.00000
      4      -1.6855      1.00000
      5      -0.9371      1.00000
      6       0.9791      1.00000
      7       1.7779      1.00000
      8       3.9880     -0.00000
      9       4.5373     -0.00000
     10       6.7195     -0.00000
     11       7.1361     -0.00000
     12       8.0944     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9525      1.00000
      2      -7.5229      1.00000
      3      -5.5236      1.00000
      4      -2.5596      1.00000
      5       0.6034      1.00000
      6       4.3196     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8411     -0.00000
     10       7.1646     -0.00000
     11       7.3080     -0.00000
     12       8.7084      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9525      1.00000
      2      -7.5229      1.00000
      3      -5.5236      1.00000
      4      -2.5596      1.00000
      5       0.6034      1.00000
      6       4.3196     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8411     -0.00000
     10       7.1646     -0.00000
     11       7.3080     -0.00000
     12       8.7084      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9525      1.00000
      2      -7.5229      1.00000
      3      -5.5236      1.00000
      4      -2.5596      1.00000
      5       0.6034      1.00000
      6       4.3196     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8411     -0.00000
     10       7.1646     -0.00000
     11       7.3080     -0.00000
     12       8.7084      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49006
      7       4.0131     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49005
      7       4.0131     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49006
      7       4.0131     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49006
      7       4.0131     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49006
      7       4.0131     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0547      1.00000
      3      -4.0534      1.00000
      4      -1.1113      1.00000
      5       1.7876      1.00000
      6       2.7069      0.49005
      7       4.0131     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9946     -0.00000
     11       6.6727     -0.00000
     12       7.7940     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3481      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6484     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3481      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6484     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3481      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6482     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3481      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6483     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3481      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6482     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1665      1.00000
      3      -2.1905      1.00000
      4      -0.6666      1.00000
      5       0.4180      1.00000
      6       1.3481      1.00000
      7       2.9182     -0.03073
      8       3.7546     -0.00000
      9       4.4318     -0.00000
     10       5.4401     -0.00000
     11       6.2275     -0.00000
     12       7.6484     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3304      1.00000
      2      -3.2907      1.00000
      3      -1.9200      1.00000
      4      -1.8789      1.00000
      5      -0.2408      1.00000
      6       0.6490      1.00000
      7       2.9398     -0.03504
      8       3.1674     -0.00255
      9       4.2784     -0.00000
     10       5.6090     -0.00000
     11       6.0008     -0.00000
     12       6.4906     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3304      1.00000
      2      -3.2907      1.00000
      3      -1.9200      1.00000
      4      -1.8789      1.00000
      5      -0.2408      1.00000
      6       0.6490      1.00000
      7       2.9398     -0.03504
      8       3.1674     -0.00255
      9       4.2784     -0.00000
     10       5.6090     -0.00000
     11       6.0008     -0.00000
     12       6.4906     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3304      1.00000
      2      -3.2907      1.00000
      3      -1.9200      1.00000
      4      -1.8789      1.00000
      5      -0.2408      1.00000
      6       0.6490      1.00000
      7       2.9398     -0.03504
      8       3.1674     -0.00255
      9       4.2784     -0.00000
     10       5.6090     -0.00000
     11       6.0008     -0.00000
     12       6.4906     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3756      1.00000
      3      -2.3884      1.00000
      4       0.3765      1.00000
      5       1.4977      1.00000
      6       1.7897      1.00000
      7       2.9788     -0.03282
      8       3.2713     -0.00023
      9       4.0480     -0.00000
     10       4.7816     -0.00000
     11       5.6183     -0.00000
     12       7.3936     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3756      1.00000
      3      -2.3884      1.00000
      4       0.3765      1.00000
      5       1.4977      1.00000
      6       1.7897      1.00000
      7       2.9788     -0.03282
      8       3.2713     -0.00023
      9       4.0480     -0.00000
     10       4.7816     -0.00000
     11       5.6183     -0.00000
     12       7.3936     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3756      1.00000
      3      -2.3884      1.00000
      4       0.3765      1.00000
      5       1.4977      1.00000
      6       1.7897      1.00000
      7       2.9788     -0.03282
      8       3.2713     -0.00023
      9       4.0480     -0.00000
     10       4.7816     -0.00000
     11       5.6183     -0.00000
     12       7.3936     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00561
      9       3.5710     -0.00000
     10       4.8066     -0.00000
     11       5.5393     -0.00000
     12       5.7906     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00561
      9       3.5710     -0.00000
     10       4.8066     -0.00000
     11       5.5393     -0.00000
     12       5.7906     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00561
      9       3.5710     -0.00000
     10       4.8066     -0.00000
     11       5.5393     -0.00000
     12       5.7906     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00561
      9       3.5710     -0.00000
     10       4.8066     -0.00000
     11       5.5393     -0.00000
     12       5.7906     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00561
      9       3.5710     -0.00000
     10       4.8066     -0.00000
     11       5.5393     -0.00000
     12       5.7906     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2922      1.00000
      3      -1.2384      1.00000
      4      -0.4814      1.00000
      5       0.2819      1.00000
      6       1.1578      1.00000
      7       2.1160      1.00013
      8       2.2839      1.00561
      9       3.5710     -0.00000
     10       4.8066     -0.00000
     11       5.5393     -0.00000
     12       5.7906     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4889      1.00000
      2      -1.4171      1.00000
      3      -1.4156      1.00000
      4      -0.1080      1.00000
      5      -0.0955      1.00000
      6      -0.0537      1.00000
      7       1.6399      1.00000
      8       1.6527      1.00000
      9       3.1350     -0.00477
     10       4.9597     -0.00000
     11       5.3676     -0.00000
     12       5.3712     -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  23.555  -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  23.555  -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 -62.000  -0.000  -0.192   0.000   0.000  -0.007  -0.000
-62.000  33.115   0.000   0.093  -0.000  -0.000   0.005   0.000
 -0.000   0.000   2.112   0.000  -0.000  -0.327  -0.000   0.000
 -0.192   0.093   0.000   1.677   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
 -0.007   0.005  -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      0.0014
    FORHF :  cpu time    266.2935: real time    268.2759
    FORNL :  cpu time      0.3679: real time      0.3732
    FORCOR:  cpu time      1.8618: real time      1.8733
    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
 -----------------------------------------------------------------------------------------------
   -.231E-06 0.182E-06 0.158E+03   0.408E-13 0.245E-13 -.157E+03   0.461E-06 -.139E-06 -.113E+01
   0.427E-06 -.901E-06 0.541E+02   -.154E-12 -.911E-13 -.539E+02   -.404E-06 0.958E-06 -.242E+00
   -.727E-06 0.194E-06 -.541E+02   0.160E-12 0.100E-12 0.539E+02   0.718E-06 -.214E-06 0.231E+00
   0.186E-06 -.288E-07 -.158E+03   -.457E-13 -.287E-13 0.157E+03   -.361E-07 -.605E-07 0.115E+01
 -----------------------------------------------------------------------------------------------
   -.116E-05 -.103E-05 -.299E-04   0.721E-15 0.484E-14 0.000E+00   0.739E-06 0.544E-06 0.119E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.011190
      1.42873      0.82488      2.33311        -0.000001     -0.000000     -0.007607
      2.85746      1.64976      4.58682         0.000001      0.000001      0.003864
      0.00000      0.00000      6.91775        -0.000000     -0.000000     -0.007446
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.001139


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94612750 eV

  energy  without entropy=      -10.94426315  energy(sigma->0) =      -10.94550605
 
 d Force =-0.2937260E-06[-0.171E-06,-0.416E-06]  d Energy =-0.2832807E-05 0.254E-05
 d Force =-0.3681624E-02[-0.368E-02,-0.368E-02]  d Ewald  =-0.3681624E-02 0.398E-11


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


    POTLOK:  cpu time      1.8573: real time      1.8689


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.340E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1641
 eigenvalue spectrum of G is  0.1641


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


    WAVPRE:  cpu time      0.0054: real time      0.1926
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0551: real time      0.0557
    POTLOK:  cpu time      1.8691: real time      1.8814
    EDDIAG:  cpu time    322.0302: real time    324.7417
    CHARGE:  cpu time      0.2009: real time      0.2027
 writing wavefunctions
     LOOP+:  cpu time   3844.8133: real time   3877.4139


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


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2207: real time      1.2262
    TRIAL :  cpu time    322.6937: real time    325.3860
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    324.7695: real time    327.4757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2425790E-05  (-0.8114815E-05)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0005210 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.56820265
  -Hartree energ DENC   =      -525.93540723
  -exchange      EXHF   =        26.62460076
  -V(xc)+E(xc)   XCENC  =       -66.84898308
  PAW double counting   =     81294.66247557   -81213.90382014
  entropy T*S    EENTRO =        -0.00185328
  eigenvalues    EBANDS =       -35.02077913
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612886 eV

  energy without entropy =      -10.94427558  energy(sigma->0) =      -10.94551110
  exchange ACFDT corr.  =        -0.00361486  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6487
    SETDIJ:  cpu time      1.2179: real time      1.2234
    TRIAL :  cpu time    322.8981: real time    325.6014
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    322.0726: real time    324.7779
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    647.0364: real time    652.4581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2515982E-05  (-0.1156532E-06)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part       -0.0005209 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.56820265
  -Hartree energ DENC   =      -525.92579122
  -exchange      EXHF   =        26.62454237
  -V(xc)+E(xc)   XCENC  =       -66.84899751
  PAW double counting   =     81294.54290784   -81213.78425376
  entropy T*S    EENTRO =        -0.00185473
  eigenvalues    EBANDS =       -35.03034176
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613137 eV

  energy without entropy =      -10.94427665  energy(sigma->0) =      -10.94551313
  exchange ACFDT corr.  =        -0.00361656  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9234


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4509       2 -70.3301       3 -70.3252       4 -70.4407
 
 
 
 E-fermi :   2.7050     XC(G=0):  -4.7625     alpha+bet : -8.1680

 Fermi energy:         2.7049613054

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4481      1.00000
      2     -10.0316      1.00000
      3      -8.0446      1.00000
      4      -5.1122      1.00000
      5      -1.8680      1.00000
      6       2.2434      1.00261
      7       4.5493     -0.00000
      8       6.5410     -0.00000
      9       6.7546     -0.00000
     10      10.8387      0.00000
     11      10.9158      0.00000
     12      15.4412      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2403      1.00000
      2      -9.8228      1.00000
      3      -7.8347      1.00000
      4      -4.8981      1.00000
      5      -1.6589      1.00000
      6       2.4462      1.03478
      7       4.7261     -0.00000
      8       6.7132     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5473      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2403      1.00000
      2      -9.8228      1.00000
      3      -7.8347      1.00000
      4      -4.8981      1.00000
      5      -1.6589      1.00000
      6       2.4462      1.03478
      7       4.7261     -0.00000
      8       6.7132     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5473      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2403      1.00000
      2      -9.8228      1.00000
      3      -7.8347      1.00000
      4      -4.8981      1.00000
      5      -1.6589      1.00000
      6       2.4462      1.03478
      7       4.7261     -0.00000
      8       6.7132     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5473      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6165      1.00000
      2      -9.1963      1.00000
      3      -7.2049      1.00000
      4      -4.2571      1.00000
      5      -1.0340      1.00000
      6       3.0295     -0.02207
      7       5.2447     -0.00000
      8       7.1950     -0.00000
      9       7.3877     -0.00000
     10       9.0342      0.00000
     11      10.0506      0.00000
     12      11.4480      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6165      1.00000
      2      -9.1963      1.00000
      3      -7.2049      1.00000
      4      -4.2571      1.00000
      5      -1.0340      1.00000
      6       3.0295     -0.02207
      7       5.2447     -0.00000
      8       7.1950     -0.00000
      9       7.3877     -0.00000
     10       9.0342      0.00000
     11      10.0506      0.00000
     12      11.4479      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6165      1.00000
      2      -9.1963      1.00000
      3      -7.2049      1.00000
      4      -4.2571      1.00000
      5      -1.0340      1.00000
      6       3.0295     -0.02207
      7       5.2447     -0.00000
      8       7.1950     -0.00000
      9       7.3877     -0.00000
     10       9.0342      0.00000
     11      10.0506      0.00000
     12      11.4479      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5764      1.00000
      2      -8.1508      1.00000
      3      -6.1543      1.00000
      4      -3.1937      1.00000
      5      -0.0052      1.00000
      6       3.8524     -0.00000
      7       5.3415     -0.00000
      8       6.2510     -0.00000
      9       6.7270     -0.00000
     10       8.1042     -0.00000
     11       8.2443      0.00000
     12       8.6335      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5764      1.00000
      2      -8.1508      1.00000
      3      -6.1543      1.00000
      4      -3.1937      1.00000
      5      -0.0052      1.00000
      6       3.8524     -0.00000
      7       5.3415     -0.00000
      8       6.2510     -0.00000
      9       6.7270     -0.00000
     10       8.1042     -0.00000
     11       8.2443      0.00000
     12       8.6335      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5764      1.00000
      2      -8.1508      1.00000
      3      -6.1543      1.00000
      4      -3.1937      1.00000
      5      -0.0052      1.00000
      6       3.8524     -0.00000
      7       5.3415     -0.00000
      8       6.2510     -0.00000
      9       6.7270     -0.00000
     10       8.1042     -0.00000
     11       8.2443      0.00000
     12       8.6335      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1178      1.00000
      2      -6.6841      1.00000
      3      -4.6832      1.00000
      4      -1.7314      1.00000
      5       1.2060      1.00000
      6       2.1210      1.00014
      7       3.4437     -0.00000
      8       5.2370     -0.00000
      9       5.4869     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.3111      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1178      1.00000
      2      -6.6841      1.00000
      3      -4.6832      1.00000
      4      -1.7314      1.00000
      5       1.2060      1.00000
      6       2.1210      1.00014
      7       3.4437     -0.00000
      8       5.2370     -0.00000
      9       5.4869     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.3202      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1178      1.00000
      2      -6.6841      1.00000
      3      -4.6832      1.00000
      4      -1.7314      1.00000
      5       1.2060      1.00000
      6       2.1210      1.00014
      7       3.4437     -0.00000
      8       5.2370     -0.00000
      9       5.4869     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.7125      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2375      1.00000
      2      -4.7959      1.00000
      3      -2.8128      1.00000
      4      -1.2814      1.00000
      5      -0.1809      1.00000
      6       0.7544      1.00000
      7       2.3725      1.02019
      8       3.4110     -0.00000
      9       5.1627     -0.00000
     10       7.0031     -0.00000
     11       7.9164     -0.00000
     12       9.2538      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2375      1.00000
      2      -4.7959      1.00000
      3      -2.8128      1.00000
      4      -1.2814      1.00000
      5      -0.1809      1.00000
      6       0.7544      1.00000
      7       2.3725      1.02019
      8       3.4110     -0.00000
      9       5.1627     -0.00000
     10       7.0031     -0.00000
     11       7.9164     -0.00000
     12       9.0318      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2375      1.00000
      2      -4.7959      1.00000
      3      -2.8128      1.00000
      4      -1.2814      1.00000
      5      -0.1809      1.00000
      6       0.7544      1.00000
      7       2.3725      1.02019
      8       3.4110     -0.00000
      9       5.1627     -0.00000
     10       7.0031     -0.00000
     11       7.9164     -0.00000
     12       8.9765      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9538      1.00000
      2      -3.9196      1.00000
      3      -2.5513      1.00000
      4      -2.4923      1.00000
      5      -0.8391      1.00000
      6       0.0281      1.00000
      7       2.4563      1.03540
      8       2.8486      0.03437
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6065      0.00000
     12       9.0965      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9538      1.00000
      2      -3.9196      1.00000
      3      -2.5513      1.00000
      4      -2.4923      1.00000
      5      -0.8391      1.00000
      6       0.0281      1.00000
      7       2.4563      1.03540
      8       2.8486      0.03437
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6065      0.00000
     12       9.0982      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9538      1.00000
      2      -3.9196      1.00000
      3      -2.5513      1.00000
      4      -2.4923      1.00000
      5      -0.8391      1.00000
      6       0.0281      1.00000
      7       2.4563      1.03540
      8       2.8486      0.03437
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6065      0.00000
     12       9.0953      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8245      1.00000
      2      -9.4052      1.00000
      3      -7.4149      1.00000
      4      -4.4706      1.00000
      5      -1.2419      1.00000
      6       2.8396      0.05025
      7       5.0748     -0.00000
      8       7.0494     -0.00000
      9       7.2461     -0.00000
     10      10.6727      0.00000
     11      10.7342      0.00000
     12      11.4227      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8245      1.00000
      2      -9.4052      1.00000
      3      -7.4149      1.00000
      4      -4.4706      1.00000
      5      -1.2419      1.00000
      6       2.8396      0.05025
      7       5.0748     -0.00000
      8       7.0494     -0.00000
      9       7.2461     -0.00000
     10      10.6727      0.00000
     11      10.7342      0.00000
     12      11.4240      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8245      1.00000
      2      -9.4052      1.00000
      3      -7.4149      1.00000
      4      -4.4706      1.00000
      5      -1.2419      1.00000
      6       2.8396      0.05025
      7       5.0748     -0.00000
      8       7.0494     -0.00000
      9       7.2461     -0.00000
     10      10.6727      0.00000
     11      10.7342      0.00000
     12      11.4212      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9286      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9286      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9286      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9286      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9286      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9286      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42751
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3280      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42751
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3281      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42751
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3281      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42751
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3281      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42751
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3281      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42751
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3281      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9517      1.00000
      2      -7.5225      1.00000
      3      -5.5235      1.00000
      4      -2.5591      1.00000
      5       0.6038      1.00000
      6       4.3200     -0.00000
      7       5.6646     -0.00000
      8       6.1223     -0.00000
      9       6.8410     -0.00000
     10       7.1649     -0.00000
     11       7.3085     -0.00000
     12       8.7086      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9517      1.00000
      2      -7.5225      1.00000
      3      -5.5235      1.00000
      4      -2.5591      1.00000
      5       0.6038      1.00000
      6       4.3200     -0.00000
      7       5.6646     -0.00000
      8       6.1223     -0.00000
      9       6.8410     -0.00000
     10       7.1649     -0.00000
     11       7.3085     -0.00000
     12       8.7086      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9517      1.00000
      2      -7.5225      1.00000
      3      -5.5235      1.00000
      4      -2.5591      1.00000
      5       0.6038      1.00000
      6       4.3200     -0.00000
      7       5.6646     -0.00000
      8       6.1223     -0.00000
      9       6.8410     -0.00000
     10       7.1649     -0.00000
     11       7.3085     -0.00000
     12       8.7086      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7075      0.49090
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7075      0.49091
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7075      0.49090
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7075      0.49090
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7075      0.49091
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7075      0.49091
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03073
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6488     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03073
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6490     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03073
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6491     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03073
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6491     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03073
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6489     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03073
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6491     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3296      1.00000
      2      -3.2900      1.00000
      3      -1.9192      1.00000
      4      -1.8789      1.00000
      5      -0.2407      1.00000
      6       0.6491      1.00000
      7       2.9402     -0.03506
      8       3.1681     -0.00255
      9       4.2790     -0.00000
     10       5.6093     -0.00000
     11       6.0011     -0.00000
     12       6.4911     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3296      1.00000
      2      -3.2900      1.00000
      3      -1.9192      1.00000
      4      -1.8789      1.00000
      5      -0.2407      1.00000
      6       0.6491      1.00000
      7       2.9402     -0.03506
      8       3.1681     -0.00255
      9       4.2790     -0.00000
     10       5.6093     -0.00000
     11       6.0011     -0.00000
     12       6.4911     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3296      1.00000
      2      -3.2900      1.00000
      3      -1.9192      1.00000
      4      -1.8789      1.00000
      5      -0.2407      1.00000
      6       0.6491      1.00000
      7       2.9402     -0.03506
      8       3.1681     -0.00255
      9       4.2790     -0.00000
     10       5.6093     -0.00000
     11       6.0011     -0.00000
     12       6.4911     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8194      1.00000
      2      -4.3752      1.00000
      3      -2.3882      1.00000
      4       0.3771      1.00000
      5       1.4984      1.00000
      6       1.7903      1.00000
      7       2.9791     -0.03280
      8       3.2717     -0.00023
      9       4.0483     -0.00000
     10       4.7817     -0.00000
     11       5.6185     -0.00000
     12       7.3940     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8194      1.00000
      2      -4.3752      1.00000
      3      -2.3882      1.00000
      4       0.3771      1.00000
      5       1.4984      1.00000
      6       1.7903      1.00000
      7       2.9791     -0.03280
      8       3.2717     -0.00023
      9       4.0483     -0.00000
     10       4.7817     -0.00000
     11       5.6185     -0.00000
     12       7.3940     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8194      1.00000
      2      -4.3752      1.00000
      3      -2.3882      1.00000
      4       0.3771      1.00000
      5       1.4984      1.00000
      6       1.7903      1.00000
      7       2.9791     -0.03280
      8       3.2717     -0.00023
      9       4.0483     -0.00000
     10       4.7817     -0.00000
     11       5.6185     -0.00000
     12       7.3940     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4880      1.00000
      2      -1.4159      1.00000
      3      -1.4154      1.00000
      4      -0.1021      1.00000
      5      -0.1010      1.00000
      6      -0.0530      1.00000
      7       1.6440      1.00000
      8       1.6487      1.00000
      9       3.1352     -0.00477
     10       4.9599     -0.00000
     11       5.3683     -0.00000
     12       5.3719     -0.00000
 Fermi energy:         2.7049613054

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4481      1.00000
      2     -10.0316      1.00000
      3      -8.0446      1.00000
      4      -5.1122      1.00000
      5      -1.8680      1.00000
      6       2.2434      1.00261
      7       4.5493     -0.00000
      8       6.5410     -0.00000
      9       6.7546     -0.00000
     10      10.8387      0.00000
     11      10.9158      0.00000
     12      15.4393      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2403      1.00000
      2      -9.8228      1.00000
      3      -7.8347      1.00000
      4      -4.8981      1.00000
      5      -1.6589      1.00000
      6       2.4462      1.03478
      7       4.7261     -0.00000
      8       6.7132     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5473      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2403      1.00000
      2      -9.8228      1.00000
      3      -7.8347      1.00000
      4      -4.8981      1.00000
      5      -1.6589      1.00000
      6       2.4462      1.03478
      7       4.7261     -0.00000
      8       6.7132     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5473      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2403      1.00000
      2      -9.8228      1.00000
      3      -7.8347      1.00000
      4      -4.8981      1.00000
      5      -1.6589      1.00000
      6       2.4462      1.03478
      7       4.7261     -0.00000
      8       6.7132     -0.00000
      9       6.9228     -0.00000
     10      10.9784      0.00000
     11      11.0319      0.00000
     12      12.5473      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6166      1.00000
      2      -9.1963      1.00000
      3      -7.2049      1.00000
      4      -4.2571      1.00000
      5      -1.0340      1.00000
      6       3.0295     -0.02207
      7       5.2447     -0.00000
      8       7.1950     -0.00000
      9       7.3877     -0.00000
     10       9.0342      0.00000
     11      10.0506      0.00000
     12      11.4479      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6166      1.00000
      2      -9.1963      1.00000
      3      -7.2049      1.00000
      4      -4.2571      1.00000
      5      -1.0340      1.00000
      6       3.0295     -0.02207
      7       5.2447     -0.00000
      8       7.1950     -0.00000
      9       7.3877     -0.00000
     10       9.0342      0.00000
     11      10.0506      0.00000
     12      11.4479      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6166      1.00000
      2      -9.1963      1.00000
      3      -7.2049      1.00000
      4      -4.2571      1.00000
      5      -1.0340      1.00000
      6       3.0295     -0.02207
      7       5.2447     -0.00000
      8       7.1950     -0.00000
      9       7.3877     -0.00000
     10       9.0342      0.00000
     11      10.0506      0.00000
     12      11.4479      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5764      1.00000
      2      -8.1508      1.00000
      3      -6.1543      1.00000
      4      -3.1937      1.00000
      5      -0.0053      1.00000
      6       3.8524     -0.00000
      7       5.3415     -0.00000
      8       6.2510     -0.00000
      9       6.7270     -0.00000
     10       8.1042     -0.00000
     11       8.2443      0.00000
     12       8.6335      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5764      1.00000
      2      -8.1508      1.00000
      3      -6.1543      1.00000
      4      -3.1937      1.00000
      5      -0.0053      1.00000
      6       3.8524     -0.00000
      7       5.3415     -0.00000
      8       6.2510     -0.00000
      9       6.7270     -0.00000
     10       8.1042     -0.00000
     11       8.2443      0.00000
     12       8.6335      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5764      1.00000
      2      -8.1508      1.00000
      3      -6.1543      1.00000
      4      -3.1937      1.00000
      5      -0.0053      1.00000
      6       3.8524     -0.00000
      7       5.3415     -0.00000
      8       6.2510     -0.00000
      9       6.7270     -0.00000
     10       8.1042     -0.00000
     11       8.2443      0.00000
     12       8.6335      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1178      1.00000
      2      -6.6841      1.00000
      3      -4.6832      1.00000
      4      -1.7314      1.00000
      5       1.2060      1.00000
      6       2.1210      1.00014
      7       3.4437     -0.00000
      8       5.2370     -0.00000
      9       5.4869     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.2862      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1178      1.00000
      2      -6.6841      1.00000
      3      -4.6832      1.00000
      4      -1.7314      1.00000
      5       1.2060      1.00000
      6       2.1210      1.00014
      7       3.4437     -0.00000
      8       5.2370     -0.00000
      9       5.4869     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.3186      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1178      1.00000
      2      -6.6841      1.00000
      3      -4.6832      1.00000
      4      -1.7314      1.00000
      5       1.2060      1.00000
      6       2.1210      1.00014
      7       3.4437     -0.00000
      8       5.2370     -0.00000
      9       5.4869     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.2795      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2375      1.00000
      2      -4.7959      1.00000
      3      -2.8128      1.00000
      4      -1.2815      1.00000
      5      -0.1809      1.00000
      6       0.7544      1.00000
      7       2.3725      1.02019
      8       3.4110     -0.00000
      9       5.1627     -0.00000
     10       7.0031     -0.00000
     11       7.9164     -0.00000
     12       9.0170      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2375      1.00000
      2      -4.7959      1.00000
      3      -2.8128      1.00000
      4      -1.2815      1.00000
      5      -0.1809      1.00000
      6       0.7544      1.00000
      7       2.3725      1.02019
      8       3.4110     -0.00000
      9       5.1627     -0.00000
     10       7.0031     -0.00000
     11       7.9164     -0.00000
     12       8.9519      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2375      1.00000
      2      -4.7959      1.00000
      3      -2.8128      1.00000
      4      -1.2815      1.00000
      5      -0.1809      1.00000
      6       0.7544      1.00000
      7       2.3725      1.02019
      8       3.4110     -0.00000
      9       5.1627     -0.00000
     10       7.0031     -0.00000
     11       7.9164     -0.00000
     12       8.9897      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9538      1.00000
      2      -3.9196      1.00000
      3      -2.5513      1.00000
      4      -2.4923      1.00000
      5      -0.8391      1.00000
      6       0.0281      1.00000
      7       2.4563      1.03540
      8       2.8486      0.03438
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6065      0.00000
     12       9.0954      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9538      1.00000
      2      -3.9196      1.00000
      3      -2.5513      1.00000
      4      -2.4923      1.00000
      5      -0.8391      1.00000
      6       0.0281      1.00000
      7       2.4563      1.03540
      8       2.8486      0.03438
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6065      0.00000
     12       9.0954      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9538      1.00000
      2      -3.9196      1.00000
      3      -2.5513      1.00000
      4      -2.4923      1.00000
      5      -0.8391      1.00000
      6       0.0281      1.00000
      7       2.4563      1.03540
      8       2.8486      0.03438
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6065      0.00000
     12       9.0953      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8245      1.00000
      2      -9.4052      1.00000
      3      -7.4149      1.00000
      4      -4.4706      1.00000
      5      -1.2419      1.00000
      6       2.8395      0.05026
      7       5.0748     -0.00000
      8       7.0494     -0.00000
      9       7.2461     -0.00000
     10      10.6727      0.00000
     11      10.7342      0.00000
     12      11.4242      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8245      1.00000
      2      -9.4052      1.00000
      3      -7.4149      1.00000
      4      -4.4706      1.00000
      5      -1.2419      1.00000
      6       2.8395      0.05026
      7       5.0748     -0.00000
      8       7.0494     -0.00000
      9       7.2461     -0.00000
     10      10.6727      0.00000
     11      10.7342      0.00000
     12      11.4231      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8245      1.00000
      2      -9.4052      1.00000
      3      -7.4149      1.00000
      4      -4.4706      1.00000
      5      -1.2419      1.00000
      6       2.8395      0.05026
      7       5.0748     -0.00000
      8       7.0494     -0.00000
      9       7.2461     -0.00000
     10      10.6727      0.00000
     11      10.7342      0.00000
     12      11.4259      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -8.5692      1.00000
      3      -6.5747      1.00000
      4      -3.6181      1.00000
      5      -0.4134      1.00000
      6       3.5744     -0.00000
      7       5.7251     -0.00000
      8       7.0988     -0.00000
      9       7.7465     -0.00000
     10       8.1687      0.00000
     11       8.5183      0.00000
     12       9.4969      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9283      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9283      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9283      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9283      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9283      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7433      1.00000
      2      -7.3130      1.00000
      3      -5.3133      1.00000
      4      -2.3501      1.00000
      5       0.7907      1.00000
      6       3.5803     -0.00000
      7       4.7737     -0.00000
      8       5.3658     -0.00000
      9       6.7264     -0.00000
     10       7.0817     -0.00000
     11       8.1488     -0.00000
     12       8.9283      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42755
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3268      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42755
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3268      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42755
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3268      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42755
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3268      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42755
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3268      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0740      1.00000
      2      -5.6347      1.00000
      3      -3.6364      1.00000
      4      -0.7672      1.00000
      5       0.4491      1.00000
      6       1.9121      1.00000
      7       2.7223      0.42755
      8       3.9402     -0.00000
      9       6.1042     -0.00000
     10       6.6951     -0.00000
     11       7.5830     -0.00000
     12       8.3268      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9819      1.00000
      2      -3.5423      1.00000
      3      -2.4824      1.00000
      4      -1.6853      1.00000
      5      -0.9368      1.00000
      6       0.9792      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7200     -0.00000
     11       7.1366     -0.00000
     12       8.0947     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9517      1.00000
      2      -7.5225      1.00000
      3      -5.5235      1.00000
      4      -2.5591      1.00000
      5       0.6037      1.00000
      6       4.3200     -0.00000
      7       5.6646     -0.00000
      8       6.1223     -0.00000
      9       6.8410     -0.00000
     10       7.1649     -0.00000
     11       7.3085     -0.00000
     12       8.7086      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9517      1.00000
      2      -7.5225      1.00000
      3      -5.5235      1.00000
      4      -2.5591      1.00000
      5       0.6037      1.00000
      6       4.3200     -0.00000
      7       5.6646     -0.00000
      8       6.1223     -0.00000
      9       6.8410     -0.00000
     10       7.1649     -0.00000
     11       7.3085     -0.00000
     12       8.7086      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9517      1.00000
      2      -7.5225      1.00000
      3      -5.5235      1.00000
      4      -2.5591      1.00000
      5       0.6037      1.00000
      6       4.3200     -0.00000
      7       5.6646     -0.00000
      8       6.1223     -0.00000
      9       6.8410     -0.00000
     10       7.1649     -0.00000
     11       7.3085     -0.00000
     12       8.7086      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7074      0.49094
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7074      0.49094
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7074      0.49094
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7074      0.49094
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7074      0.49094
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.0544      1.00000
      3      -4.0533      1.00000
      4      -1.1108      1.00000
      5       1.7881      1.00000
      6       2.7074      0.49094
      7       4.0135     -0.00000
      8       4.7427     -0.00000
      9       5.6662     -0.00000
     10       5.9949     -0.00000
     11       6.6732     -0.00000
     12       7.7940     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03072
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6486     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03072
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6486     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03072
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6484     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03072
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6484     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03072
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6484     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6099      1.00000
      2      -4.1662      1.00000
      3      -2.1904      1.00000
      4      -0.6659      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9184     -0.03072
      8       3.7551     -0.00000
      9       4.4324     -0.00000
     10       5.4405     -0.00000
     11       6.2278     -0.00000
     12       7.6485     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3296      1.00000
      2      -3.2900      1.00000
      3      -1.9192      1.00000
      4      -1.8789      1.00000
      5      -0.2407      1.00000
      6       0.6491      1.00000
      7       2.9402     -0.03506
      8       3.1681     -0.00255
      9       4.2790     -0.00000
     10       5.6093     -0.00000
     11       6.0011     -0.00000
     12       6.4911     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3296      1.00000
      2      -3.2900      1.00000
      3      -1.9192      1.00000
      4      -1.8789      1.00000
      5      -0.2407      1.00000
      6       0.6491      1.00000
      7       2.9402     -0.03506
      8       3.1681     -0.00255
      9       4.2790     -0.00000
     10       5.6093     -0.00000
     11       6.0011     -0.00000
     12       6.4911     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3296      1.00000
      2      -3.2900      1.00000
      3      -1.9192      1.00000
      4      -1.8789      1.00000
      5      -0.2407      1.00000
      6       0.6491      1.00000
      7       2.9402     -0.03506
      8       3.1681     -0.00255
      9       4.2790     -0.00000
     10       5.6093     -0.00000
     11       6.0011     -0.00000
     12       6.4911     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8194      1.00000
      2      -4.3752      1.00000
      3      -2.3882      1.00000
      4       0.3771      1.00000
      5       1.4984      1.00000
      6       1.7903      1.00000
      7       2.9791     -0.03280
      8       3.2717     -0.00023
      9       4.0483     -0.00000
     10       4.7817     -0.00000
     11       5.6185     -0.00000
     12       7.3940     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8194      1.00000
      2      -4.3752      1.00000
      3      -2.3882      1.00000
      4       0.3771      1.00000
      5       1.4984      1.00000
      6       1.7903      1.00000
      7       2.9791     -0.03280
      8       3.2717     -0.00023
      9       4.0483     -0.00000
     10       4.7817     -0.00000
     11       5.6185     -0.00000
     12       7.3940     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8194      1.00000
      2      -4.3752      1.00000
      3      -2.3882      1.00000
      4       0.3771      1.00000
      5       1.4984      1.00000
      6       1.7903      1.00000
      7       2.9791     -0.03280
      8       3.2717     -0.00023
      9       4.0483     -0.00000
     10       4.7817     -0.00000
     11       5.6185     -0.00000
     12       7.3940     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7266      1.00000
      2      -2.2918      1.00000
      3      -1.2376      1.00000
      4      -0.4812      1.00000
      5       0.2822      1.00000
      6       1.1585      1.00000
      7       2.1162      1.00013
      8       2.2843      1.00563
      9       3.5714     -0.00000
     10       4.8067     -0.00000
     11       5.5398     -0.00000
     12       5.7909     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4880      1.00000
      2      -1.4159      1.00000
      3      -1.4154      1.00000
      4      -0.1021      1.00000
      5      -0.1010      1.00000
      6      -0.0530      1.00000
      7       1.6440      1.00000
      8       1.6487      1.00000
      9       3.1352     -0.00477
     10       4.9599     -0.00000
     11       5.3683     -0.00000
     12       5.3719     -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  15.782  -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  13.803  -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  15.782  -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
116.077 -61.998  -0.000  -0.192   0.000   0.000  -0.007  -0.000
-61.998  33.115   0.000   0.093  -0.000  -0.000   0.005   0.000
 -0.000   0.000   2.112   0.000  -0.000  -0.327  -0.000   0.000
 -0.192   0.093   0.000   1.677  -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
 -0.007   0.005  -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    266.1264: real time    268.1109
    FORNL :  cpu time      0.3688: real time      0.3738
    FORCOR:  cpu time      1.8671: real time      1.8788
    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
 -----------------------------------------------------------------------------------------------
   0.631E-07 0.120E-06 0.158E+03   0.410E-13 0.247E-13 -.157E+03   -.264E-07 0.401E-08 -.113E+01
   0.118E-05 -.127E-05 0.542E+02   -.153E-12 -.918E-13 -.539E+02   -.103E-05 0.151E-05 -.244E+00
   -.466E-06 -.269E-06 -.541E+02   0.162E-12 0.988E-13 0.539E+02   0.171E-06 0.404E-06 0.237E+00
   0.167E-07 0.400E-07 -.158E+03   -.494E-13 -.268E-13 0.157E+03   -.126E-06 -.131E-06 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.522E-06 -.166E-05 0.818E-02   0.721E-15 0.484E-14 0.000E+00   -.101E-05 0.179E-05 0.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.006871
      1.42873      0.82488      2.33311        -0.000001     -0.000000     -0.008221
      2.85746      1.64976      4.58664         0.000001      0.000001      0.008648
      0.00000      0.00000      6.91756         0.000000     -0.000000     -0.007299
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.019865


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94613137 eV

  energy  without entropy=      -10.94427665  energy(sigma->0) =      -10.94551313
 
 d Force = 0.3203907E-06[-0.118E-06, 0.759E-06]  d Energy = 0.3872992E-05-0.355E-05
 d Force =-0.4005601E-01[-0.401E-01,-0.401E-01]  d Ewald  =-0.4005601E-01-0.364E-11


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


    POTLOK:  cpu time      1.8625: real time      1.8745


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.618E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7783
 eigenvalue spectrum of G is  0.6197  0.9370


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


    WAVPRE:  cpu time      1.0734: real time      1.1789
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0501: real time      0.0504
    POTLOK:  cpu time      1.8601: real time      1.8725
    EDDIAG:  cpu time    322.3422: real time    325.0566
    CHARGE:  cpu time      0.2011: real time      0.2028
 writing wavefunctions
     LOOP+:  cpu time   1568.2863: real time   1581.8736


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


    POTLOK:  cpu time      0.6440: real time      0.6499
    SETDIJ:  cpu time      1.2188: real time      1.2243
    TRIAL :  cpu time    322.8342: real time    325.5627
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2007: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    324.9076: real time    327.6501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1982371E-03  (-0.5663952E-03)
 number of electron      12.0000000 magnetization      -0.0000058
 augmentation part       -0.0005197 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60887009
  -Hartree energ DENC   =      -525.98677588
  -exchange      EXHF   =        26.62494641
  -V(xc)+E(xc)   XCENC  =       -66.84887424
  PAW double counting   =     81296.17284984   -81215.41422284
  entropy T*S    EENTRO =        -0.00184174
  eigenvalues    EBANDS =       -35.01031845
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94593062 eV

  energy without entropy =      -10.94408888  energy(sigma->0) =      -10.94531670
  exchange ACFDT corr.  =        -0.00360070  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2195: real time      1.2251
    TRIAL :  cpu time    323.0620: real time    325.7794
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    325.1302: real time    327.8608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1592780E-03  ( 0.1652341E-04)
 number of electron      12.0000000 magnetization      -0.0000057
 augmentation part       -0.0005195 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60887009
  -Hartree energ DENC   =      -525.97023267
  -exchange      EXHF   =        26.62486560
  -V(xc)+E(xc)   XCENC  =       -66.84890578
  PAW double counting   =     81295.91001664   -81215.15140540
  entropy T*S    EENTRO =        -0.00184420
  eigenvalues    EBANDS =       -35.02688979
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94608990 eV

  energy without entropy =      -10.94424570  energy(sigma->0) =      -10.94547516
  exchange ACFDT corr.  =        -0.00360346  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6490
    SETDIJ:  cpu time      1.2154: real time      1.2208
    TRIAL :  cpu time    323.1903: real time    325.8948
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    325.2534: real time    327.9710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1968892E-04  (-0.1612685E-03)
 number of electron      12.0000000 magnetization      -0.0000056
 augmentation part       -0.0005196 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60887009
  -Hartree energ DENC   =      -525.95849627
  -exchange      EXHF   =        26.62480937
  -V(xc)+E(xc)   XCENC  =       -66.84892916
  PAW double counting   =     81295.51859446   -81214.75998331
  entropy T*S    EENTRO =        -0.00184512
  eigenvalues    EBANDS =       -35.03852435
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94607021 eV

  energy without entropy =      -10.94422509  energy(sigma->0) =      -10.94545517
  exchange ACFDT corr.  =        -0.00360566  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2151: real time      1.2207
    TRIAL :  cpu time    323.1771: real time    325.8613
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    325.2403: real time    327.9377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5462875E-04  ( 0.7835918E-05)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part       -0.0005199 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60887009
  -Hartree energ DENC   =      -525.95813464
  -exchange      EXHF   =        26.62480997
  -V(xc)+E(xc)   XCENC  =       -66.84893292
  PAW double counting   =     81295.03944235   -81214.28080758
  entropy T*S    EENTRO =        -0.00184463
  eigenvalues    EBANDS =       -35.03896015
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612484 eV

  energy without entropy =      -10.94428020  energy(sigma->0) =      -10.94550996
  exchange ACFDT corr.  =        -0.00360626  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6477
    SETDIJ:  cpu time      1.2141: real time      1.2199
    TRIAL :  cpu time    322.3664: real time    325.0427
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    324.4284: real time    327.1180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1088415E-04  (-0.4437537E-04)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part       -0.0005200 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60887009
  -Hartree energ DENC   =      -525.96334816
  -exchange      EXHF   =        26.62484216
  -V(xc)+E(xc)   XCENC  =       -66.84892536
  PAW double counting   =     81294.65816313   -81213.89952433
  entropy T*S    EENTRO =        -0.00184421
  eigenvalues    EBANDS =       -35.03378002
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94611395 eV

  energy without entropy =      -10.94426974  energy(sigma->0) =      -10.94549922
  exchange ACFDT corr.  =        -0.00360565  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6481
    SETDIJ:  cpu time      1.2180: real time      1.2235
    TRIAL :  cpu time    322.8177: real time    325.4939
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2003: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    324.8818: real time    327.5710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1748429E-04  ( 0.2275780E-05)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part       -0.0005200 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60887009
  -Hartree energ DENC   =      -525.96667024
  -exchange      EXHF   =        26.62486684
  -V(xc)+E(xc)   XCENC  =       -66.84891872
  PAW double counting   =     81294.36886276   -81213.61022130
  entropy T*S    EENTRO =        -0.00184438
  eigenvalues    EBANDS =       -35.03050982
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613144 eV

  energy without entropy =      -10.94428706  energy(sigma->0) =      -10.94551664
  exchange ACFDT corr.  =        -0.00360517  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6485
    SETDIJ:  cpu time      1.2164: real time      1.2220
    TRIAL :  cpu time    322.9973: real time    325.6626
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    325.0617: real time    327.7404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4196074E-05  (-0.1185705E-04)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0005199 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60887009
  -Hartree energ DENC   =      -525.96616864
  -exchange      EXHF   =        26.62487126
  -V(xc)+E(xc)   XCENC  =       -66.84891787
  PAW double counting   =     81294.18583597   -81213.42719808
  entropy T*S    EENTRO =        -0.00184484
  eigenvalues    EBANDS =       -35.03100875
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612724 eV

  energy without entropy =      -10.94428240  energy(sigma->0) =      -10.94551229
  exchange ACFDT corr.  =        -0.00360530  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2191: real time      1.2246
    TRIAL :  cpu time    322.9097: real time    325.5908
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    321.9713: real time    324.6696
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    646.9473: real time    652.3397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5315611E-05  ( 0.4117390E-06)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0005198 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.60887009
  -Hartree energ DENC   =      -525.96415007
  -exchange      EXHF   =        26.62486287
  -V(xc)+E(xc)   XCENC  =       -66.84891989
  PAW double counting   =     81294.08803075   -81213.32939159
  entropy T*S    EENTRO =        -0.00184500
  eigenvalues    EBANDS =       -35.03302561
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613256 eV

  energy without entropy =      -10.94428755  energy(sigma->0) =      -10.94551756
  exchange ACFDT corr.  =        -0.00360569  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8796


 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 -70.3277       3 -70.3285       4 -70.4469
 
 
 
 E-fermi :   2.7050     XC(G=0):  -4.7625     alpha+bet : -8.1680

 Fermi energy:         2.7050136324

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4488      1.00000
      2     -10.0315      1.00000
      3      -8.0448      1.00000
      4      -5.1121      1.00000
      5      -1.8680      1.00000
      6       2.2437      1.00263
      7       4.5494     -0.00000
      8       6.5411     -0.00000
      9       6.7546     -0.00000
     10      10.8387      0.00000
     11      10.9159      0.00000
     12      15.4402      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2409      1.00000
      2      -9.8227      1.00000
      3      -7.8349      1.00000
      4      -4.8980      1.00000
      5      -1.6589      1.00000
      6       2.4466      1.03481
      7       4.7261     -0.00000
      8       6.7133     -0.00000
      9       6.9228     -0.00000
     10      10.9783      0.00000
     11      11.0320      0.00000
     12      12.5467      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2409      1.00000
      2      -9.8227      1.00000
      3      -7.8349      1.00000
      4      -4.8980      1.00000
      5      -1.6589      1.00000
      6       2.4466      1.03481
      7       4.7261     -0.00000
      8       6.7133     -0.00000
      9       6.9228     -0.00000
     10      10.9783      0.00000
     11      11.0320      0.00000
     12      12.5467      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2409      1.00000
      2      -9.8227      1.00000
      3      -7.8349      1.00000
      4      -4.8980      1.00000
      5      -1.6589      1.00000
      6       2.4466      1.03481
      7       4.7261     -0.00000
      8       6.7133     -0.00000
      9       6.9228     -0.00000
     10      10.9783      0.00000
     11      11.0320      0.00000
     12      12.5467      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6172      1.00000
      2      -9.1961      1.00000
      3      -7.2051      1.00000
      4      -4.2571      1.00000
      5      -1.0341      1.00000
      6       3.0297     -0.02198
      7       5.2448     -0.00000
      8       7.1951     -0.00000
      9       7.3876     -0.00000
     10       9.0335      0.00000
     11      10.0507      0.00000
     12      11.4469      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6172      1.00000
      2      -9.1961      1.00000
      3      -7.2051      1.00000
      4      -4.2571      1.00000
      5      -1.0341      1.00000
      6       3.0297     -0.02198
      7       5.2448     -0.00000
      8       7.1951     -0.00000
      9       7.3876     -0.00000
     10       9.0335      0.00000
     11      10.0507      0.00000
     12      11.4468      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6172      1.00000
      2      -9.1961      1.00000
      3      -7.2051      1.00000
      4      -4.2571      1.00000
      5      -1.0341      1.00000
      6       3.0297     -0.02198
      7       5.2448     -0.00000
      8       7.1951     -0.00000
      9       7.3876     -0.00000
     10       9.0335      0.00000
     11      10.0507      0.00000
     12      11.4468      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5770      1.00000
      2      -8.1506      1.00000
      3      -6.1546      1.00000
      4      -3.1936      1.00000
      5      -0.0053      1.00000
      6       3.8525     -0.00000
      7       5.3411     -0.00000
      8       6.2509     -0.00000
      9       6.7271     -0.00000
     10       8.1042     -0.00000
     11       8.2442      0.00000
     12       8.6334      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5770      1.00000
      2      -8.1506      1.00000
      3      -6.1546      1.00000
      4      -3.1936      1.00000
      5      -0.0053      1.00000
      6       3.8525     -0.00000
      7       5.3411     -0.00000
      8       6.2509     -0.00000
      9       6.7271     -0.00000
     10       8.1042     -0.00000
     11       8.2442      0.00000
     12       8.6334      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5770      1.00000
      2      -8.1506      1.00000
      3      -6.1546      1.00000
      4      -3.1936      1.00000
      5      -0.0053      1.00000
      6       3.8525     -0.00000
      7       5.3411     -0.00000
      8       6.2509     -0.00000
      9       6.7271     -0.00000
     10       8.1042     -0.00000
     11       8.2442      0.00000
     12       8.6334      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1185      1.00000
      2      -6.6839      1.00000
      3      -4.6835      1.00000
      4      -1.7313      1.00000
      5       1.2058      1.00000
      6       2.1204      1.00014
      7       3.4438     -0.00000
      8       5.2368     -0.00000
      9       5.4870     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.2928      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1185      1.00000
      2      -6.6839      1.00000
      3      -4.6835      1.00000
      4      -1.7313      1.00000
      5       1.2058      1.00000
      6       2.1204      1.00014
      7       3.4438     -0.00000
      8       5.2368     -0.00000
      9       5.4870     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.2987      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1185      1.00000
      2      -6.6839      1.00000
      3      -4.6835      1.00000
      4      -1.7313      1.00000
      5       1.2058      1.00000
      6       2.1204      1.00014
      7       3.4438     -0.00000
      8       5.2368     -0.00000
      9       5.4870     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.5015      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7958      1.00000
      3      -2.8131      1.00000
      4      -1.2822      1.00000
      5      -0.1808      1.00000
      6       0.7544      1.00000
      7       2.3722      1.02015
      8       3.4109     -0.00000
      9       5.1627     -0.00000
     10       7.0033     -0.00000
     11       7.9164     -0.00000
     12       9.1172      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7958      1.00000
      3      -2.8131      1.00000
      4      -1.2822      1.00000
      5      -0.1808      1.00000
      6       0.7544      1.00000
      7       2.3722      1.02015
      8       3.4109     -0.00000
      9       5.1627     -0.00000
     10       7.0033     -0.00000
     11       7.9164     -0.00000
     12       8.9899      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7958      1.00000
      3      -2.8131      1.00000
      4      -1.2822      1.00000
      5      -0.1808      1.00000
      6       0.7544      1.00000
      7       2.3722      1.02015
      8       3.4109     -0.00000
      9       5.1627     -0.00000
     10       7.0033     -0.00000
     11       7.9164     -0.00000
     12       8.9611      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9204      1.00000
      3      -2.5512      1.00000
      4      -2.4922      1.00000
      5      -0.8393      1.00000
      6       0.0278      1.00000
      7       2.4565      1.03541
      8       2.8487      0.03392
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6067      0.00000
     12       9.0960      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9204      1.00000
      3      -2.5512      1.00000
      4      -2.4922      1.00000
      5      -0.8393      1.00000
      6       0.0278      1.00000
      7       2.4565      1.03541
      8       2.8487      0.03392
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6067      0.00000
     12       9.0971      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9204      1.00000
      3      -2.5512      1.00000
      4      -2.4922      1.00000
      5      -0.8393      1.00000
      6       0.0278      1.00000
      7       2.4565      1.03541
      8       2.8487      0.03392
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6067      0.00000
     12       9.0953      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8252      1.00000
      2      -9.4051      1.00000
      3      -7.4151      1.00000
      4      -4.4705      1.00000
      5      -1.2419      1.00000
      6       2.8399      0.04952
      7       5.0749     -0.00000
      8       7.0495     -0.00000
      9       7.2461     -0.00000
     10      10.6721      0.00000
     11      10.7336      0.00000
     12      11.4227      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8252      1.00000
      2      -9.4051      1.00000
      3      -7.4151      1.00000
      4      -4.4705      1.00000
      5      -1.2419      1.00000
      6       2.8399      0.04952
      7       5.0749     -0.00000
      8       7.0495     -0.00000
      9       7.2461     -0.00000
     10      10.6721      0.00000
     11      10.7336      0.00000
     12      11.4240      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8252      1.00000
      2      -9.4051      1.00000
      3      -7.4151      1.00000
      4      -4.4705      1.00000
      5      -1.2419      1.00000
      6       2.8399      0.04952
      7       5.0749     -0.00000
      8       7.0495     -0.00000
      9       7.2461     -0.00000
     10      10.6721      0.00000
     11      10.7336      0.00000
     12      11.4211      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
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      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4963      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9260      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9260      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9260      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9260      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9260      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9260      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42667
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3274      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42668
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3274      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42667
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3274      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42667
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3274      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42667
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3274      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42668
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3274      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7785      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0949     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0949     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7785      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0949     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7785      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0949     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7785      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0949     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0949     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9524      1.00000
      2      -7.5224      1.00000
      3      -5.5237      1.00000
      4      -2.5590      1.00000
      5       0.6037      1.00000
      6       4.3201     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8409     -0.00000
     10       7.1650     -0.00000
     11       7.3086     -0.00000
     12       8.7084      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9524      1.00000
      2      -7.5224      1.00000
      3      -5.5237      1.00000
      4      -2.5590      1.00000
      5       0.6037      1.00000
      6       4.3201     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8409     -0.00000
     10       7.1650     -0.00000
     11       7.3086     -0.00000
     12       8.7084      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9524      1.00000
      2      -7.5224      1.00000
      3      -5.5237      1.00000
      4      -2.5590      1.00000
      5       0.6037      1.00000
      6       4.3201     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8409     -0.00000
     10       7.1650     -0.00000
     11       7.3086     -0.00000
     12       8.7084      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49210
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6660     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49211
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6660     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49210
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6660     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49210
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6660     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49210
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6660     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49211
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6660     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9182     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6485     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9182     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6487     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9182     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6489     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9182     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6489     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9182     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6487     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9182     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6489     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3303      1.00000
      2      -3.2908      1.00000
      3      -1.9192      1.00000
      4      -1.8788      1.00000
      5      -0.2409      1.00000
      6       0.6488      1.00000
      7       2.9403     -0.03508
      8       3.1679     -0.00255
      9       4.2786     -0.00000
     10       5.6093     -0.00000
     11       6.0010     -0.00000
     12       6.4912     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3303      1.00000
      2      -3.2908      1.00000
      3      -1.9192      1.00000
      4      -1.8788      1.00000
      5      -0.2409      1.00000
      6       0.6488      1.00000
      7       2.9403     -0.03508
      8       3.1679     -0.00255
      9       4.2786     -0.00000
     10       5.6093     -0.00000
     11       6.0010     -0.00000
     12       6.4912     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3303      1.00000
      2      -3.2908      1.00000
      3      -1.9192      1.00000
      4      -1.8788      1.00000
      5      -0.2409      1.00000
      6       0.6488      1.00000
      7       2.9403     -0.03508
      8       3.1679     -0.00255
      9       4.2786     -0.00000
     10       5.6093     -0.00000
     11       6.0010     -0.00000
     12       6.4912     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3751      1.00000
      3      -2.3885      1.00000
      4       0.3770      1.00000
      5       1.4978      1.00000
      6       1.7896      1.00000
      7       2.9791     -0.03279
      8       3.2717     -0.00023
      9       4.0484     -0.00000
     10       4.7815     -0.00000
     11       5.6182     -0.00000
     12       7.3942     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3751      1.00000
      3      -2.3885      1.00000
      4       0.3770      1.00000
      5       1.4978      1.00000
      6       1.7896      1.00000
      7       2.9791     -0.03279
      8       3.2717     -0.00023
      9       4.0484     -0.00000
     10       4.7815     -0.00000
     11       5.6182     -0.00000
     12       7.3942     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3751      1.00000
      3      -2.3885      1.00000
      4       0.3770      1.00000
      5       1.4978      1.00000
      6       1.7896      1.00000
      7       2.9791     -0.03279
      8       3.2717     -0.00023
      9       4.0484     -0.00000
     10       4.7815     -0.00000
     11       5.6182     -0.00000
     12       7.3942     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4887      1.00000
      2      -1.4166      1.00000
      3      -1.4164      1.00000
      4      -0.1031      1.00000
      5      -0.0997      1.00000
      6      -0.0529      1.00000
      7       1.6455      1.00000
      8       1.6467      1.00000
      9       3.1349     -0.00479
     10       4.9600     -0.00000
     11       5.3697     -0.00000
     12       5.3707     -0.00000
 Fermi energy:         2.7050136324

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4488      1.00000
      2     -10.0315      1.00000
      3      -8.0448      1.00000
      4      -5.1121      1.00000
      5      -1.8680      1.00000
      6       2.2437      1.00263
      7       4.5494     -0.00000
      8       6.5411     -0.00000
      9       6.7546     -0.00000
     10      10.8387      0.00000
     11      10.9159      0.00000
     12      15.4385      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2409      1.00000
      2      -9.8227      1.00000
      3      -7.8349      1.00000
      4      -4.8980      1.00000
      5      -1.6589      1.00000
      6       2.4466      1.03481
      7       4.7261     -0.00000
      8       6.7133     -0.00000
      9       6.9228     -0.00000
     10      10.9783      0.00000
     11      11.0320      0.00000
     12      12.5467      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2409      1.00000
      2      -9.8227      1.00000
      3      -7.8349      1.00000
      4      -4.8980      1.00000
      5      -1.6589      1.00000
      6       2.4466      1.03481
      7       4.7261     -0.00000
      8       6.7133     -0.00000
      9       6.9228     -0.00000
     10      10.9783      0.00000
     11      11.0320      0.00000
     12      12.5467      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2409      1.00000
      2      -9.8227      1.00000
      3      -7.8349      1.00000
      4      -4.8980      1.00000
      5      -1.6589      1.00000
      6       2.4466      1.03481
      7       4.7261     -0.00000
      8       6.7133     -0.00000
      9       6.9228     -0.00000
     10      10.9783      0.00000
     11      11.0320      0.00000
     12      12.5467      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6172      1.00000
      2      -9.1961      1.00000
      3      -7.2051      1.00000
      4      -4.2571      1.00000
      5      -1.0341      1.00000
      6       3.0297     -0.02198
      7       5.2448     -0.00000
      8       7.1951     -0.00000
      9       7.3876     -0.00000
     10       9.0335      0.00000
     11      10.0507      0.00000
     12      11.4468      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6172      1.00000
      2      -9.1961      1.00000
      3      -7.2051      1.00000
      4      -4.2571      1.00000
      5      -1.0341      1.00000
      6       3.0297     -0.02198
      7       5.2448     -0.00000
      8       7.1951     -0.00000
      9       7.3876     -0.00000
     10       9.0335      0.00000
     11      10.0507      0.00000
     12      11.4468      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6172      1.00000
      2      -9.1961      1.00000
      3      -7.2051      1.00000
      4      -4.2571      1.00000
      5      -1.0341      1.00000
      6       3.0297     -0.02198
      7       5.2448     -0.00000
      8       7.1951     -0.00000
      9       7.3876     -0.00000
     10       9.0335      0.00000
     11      10.0507      0.00000
     12      11.4468      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5771      1.00000
      2      -8.1506      1.00000
      3      -6.1546      1.00000
      4      -3.1936      1.00000
      5      -0.0053      1.00000
      6       3.8525     -0.00000
      7       5.3410     -0.00000
      8       6.2509     -0.00000
      9       6.7271     -0.00000
     10       8.1042     -0.00000
     11       8.2442      0.00000
     12       8.6334      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5771      1.00000
      2      -8.1506      1.00000
      3      -6.1546      1.00000
      4      -3.1936      1.00000
      5      -0.0053      1.00000
      6       3.8525     -0.00000
      7       5.3410     -0.00000
      8       6.2509     -0.00000
      9       6.7271     -0.00000
     10       8.1042     -0.00000
     11       8.2442      0.00000
     12       8.6334      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5771      1.00000
      2      -8.1506      1.00000
      3      -6.1546      1.00000
      4      -3.1936      1.00000
      5      -0.0053      1.00000
      6       3.8525     -0.00000
      7       5.3410     -0.00000
      8       6.2509     -0.00000
      9       6.7271     -0.00000
     10       8.1042     -0.00000
     11       8.2442      0.00000
     12       8.6334      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1185      1.00000
      2      -6.6839      1.00000
      3      -4.6835      1.00000
      4      -1.7313      1.00000
      5       1.2058      1.00000
      6       2.1204      1.00014
      7       3.4438     -0.00000
      8       5.2368     -0.00000
      9       5.4870     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.2809      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1185      1.00000
      2      -6.6839      1.00000
      3      -4.6835      1.00000
      4      -1.7313      1.00000
      5       1.2058      1.00000
      6       2.1204      1.00014
      7       3.4438     -0.00000
      8       5.2368     -0.00000
      9       5.4870     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.2977      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1185      1.00000
      2      -6.6839      1.00000
      3      -4.6835      1.00000
      4      -1.7313      1.00000
      5       1.2058      1.00000
      6       2.1204      1.00014
      7       3.4438     -0.00000
      8       5.2368     -0.00000
      9       5.4870     -0.00000
     10       7.4019     -0.00000
     11       7.9477     -0.00000
     12       9.2783      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7958      1.00000
      3      -2.8131      1.00000
      4      -1.2822      1.00000
      5      -0.1808      1.00000
      6       0.7544      1.00000
      7       2.3722      1.02015
      8       3.4109     -0.00000
      9       5.1627     -0.00000
     10       7.0033     -0.00000
     11       7.9164     -0.00000
     12       8.9822      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7958      1.00000
      3      -2.8131      1.00000
      4      -1.2822      1.00000
      5      -0.1808      1.00000
      6       0.7544      1.00000
      7       2.3722      1.02015
      8       3.4109     -0.00000
      9       5.1627     -0.00000
     10       7.0033     -0.00000
     11       7.9164     -0.00000
     12       8.9486      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2383      1.00000
      2      -4.7958      1.00000
      3      -2.8131      1.00000
      4      -1.2822      1.00000
      5      -0.1808      1.00000
      6       0.7544      1.00000
      7       2.3722      1.02015
      8       3.4109     -0.00000
      9       5.1627     -0.00000
     10       7.0033     -0.00000
     11       7.9164     -0.00000
     12       8.9680      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9204      1.00000
      3      -2.5512      1.00000
      4      -2.4922      1.00000
      5      -0.8393      1.00000
      6       0.0278      1.00000
      7       2.4565      1.03541
      8       2.8487      0.03393
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6067      0.00000
     12       9.0953      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9204      1.00000
      3      -2.5512      1.00000
      4      -2.4922      1.00000
      5      -0.8393      1.00000
      6       0.0278      1.00000
      7       2.4565      1.03541
      8       2.8487      0.03393
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6067      0.00000
     12       9.0953      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9545      1.00000
      2      -3.9204      1.00000
      3      -2.5512      1.00000
      4      -2.4922      1.00000
      5      -0.8393      1.00000
      6       0.0278      1.00000
      7       2.4565      1.03541
      8       2.8487      0.03393
      9       5.2847     -0.00000
     10       5.7533     -0.00000
     11       8.6067      0.00000
     12       9.0952      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8252      1.00000
      2      -9.4051      1.00000
      3      -7.4151      1.00000
      4      -4.4705      1.00000
      5      -1.2419      1.00000
      6       2.8398      0.04953
      7       5.0749     -0.00000
      8       7.0495     -0.00000
      9       7.2461     -0.00000
     10      10.6721      0.00000
     11      10.7336      0.00000
     12      11.4243      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8252      1.00000
      2      -9.4051      1.00000
      3      -7.4151      1.00000
      4      -4.4705      1.00000
      5      -1.2419      1.00000
      6       2.8398      0.04953
      7       5.0749     -0.00000
      8       7.0495     -0.00000
      9       7.2461     -0.00000
     10      10.6721      0.00000
     11      10.7336      0.00000
     12      11.4231      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8252      1.00000
      2      -9.4051      1.00000
      3      -7.4151      1.00000
      4      -4.4705      1.00000
      5      -1.2419      1.00000
      6       2.8398      0.04953
      7       5.0749     -0.00000
      8       7.0495     -0.00000
      9       7.2461     -0.00000
     10      10.6721      0.00000
     11      10.7336      0.00000
     12      11.4260      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9932      1.00000
      2      -8.5690      1.00000
      3      -6.5749      1.00000
      4      -3.6180      1.00000
      5      -0.4134      1.00000
      6       3.5747     -0.00000
      7       5.7252     -0.00000
      8       7.0983     -0.00000
      9       7.7465     -0.00000
     10       8.1685      0.00000
     11       8.5184      0.00000
     12       9.4962      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9257      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9257      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9257      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9257      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9257      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7440      1.00000
      2      -7.3129      1.00000
      3      -5.3136      1.00000
      4      -2.3500      1.00000
      5       0.7907      1.00000
      6       3.5796     -0.00000
      7       4.7738     -0.00000
      8       5.3659     -0.00000
      9       6.7262     -0.00000
     10       7.0816     -0.00000
     11       8.1483     -0.00000
     12       8.9257      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42671
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3266      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42671
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3266      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42671
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3266      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42671
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3266      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42671
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3266      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0747      1.00000
      2      -5.6346      1.00000
      3      -3.6367      1.00000
      4      -0.7672      1.00000
      5       0.4485      1.00000
      6       1.9121      1.00000
      7       2.7224      0.42671
      8       3.9399     -0.00000
      9       6.1042     -0.00000
     10       6.6952     -0.00000
     11       7.5826     -0.00000
     12       8.3266      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0948     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0948     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0948     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0948     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0948     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9826      1.00000
      2      -3.5421      1.00000
      3      -2.4832      1.00000
      4      -1.6856      1.00000
      5      -0.9367      1.00000
      6       0.9789      1.00000
      7       1.7784      1.00000
      8       3.9885     -0.00000
      9       4.5377     -0.00000
     10       6.7198     -0.00000
     11       7.1362     -0.00000
     12       8.0948     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9524      1.00000
      2      -7.5224      1.00000
      3      -5.5238      1.00000
      4      -2.5590      1.00000
      5       0.6037      1.00000
      6       4.3201     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8409     -0.00000
     10       7.1650     -0.00000
     11       7.3086     -0.00000
     12       8.7084      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9524      1.00000
      2      -7.5224      1.00000
      3      -5.5238      1.00000
      4      -2.5590      1.00000
      5       0.6037      1.00000
      6       4.3201     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8409     -0.00000
     10       7.1650     -0.00000
     11       7.3086     -0.00000
     12       8.7084      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9524      1.00000
      2      -7.5224      1.00000
      3      -5.5238      1.00000
      4      -2.5590      1.00000
      5       0.6037      1.00000
      6       4.3201     -0.00000
      7       5.6641     -0.00000
      8       6.1217     -0.00000
      9       6.8409     -0.00000
     10       7.1650     -0.00000
     11       7.3086     -0.00000
     12       8.7084      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49213
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49213
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49213
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49213
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49213
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4926      1.00000
      2      -6.0543      1.00000
      3      -4.0536      1.00000
      4      -1.1107      1.00000
      5       1.7879      1.00000
      6       2.7069      0.49213
      7       4.0136     -0.00000
      8       4.7421     -0.00000
      9       5.6659     -0.00000
     10       5.9950     -0.00000
     11       6.6733     -0.00000
     12       7.7939     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9181     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6484     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9181     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6484     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9181     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6482     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9181     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6482     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9181     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6481     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6107      1.00000
      2      -4.1660      1.00000
      3      -2.1907      1.00000
      4      -0.6666      1.00000
      5       0.4185      1.00000
      6       1.3485      1.00000
      7       2.9181     -0.03067
      8       3.7548     -0.00000
      9       4.4319     -0.00000
     10       5.4406     -0.00000
     11       6.2279     -0.00000
     12       7.6483     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3303      1.00000
      2      -3.2908      1.00000
      3      -1.9192      1.00000
      4      -1.8788      1.00000
      5      -0.2409      1.00000
      6       0.6488      1.00000
      7       2.9403     -0.03508
      8       3.1679     -0.00255
      9       4.2786     -0.00000
     10       5.6093     -0.00000
     11       6.0010     -0.00000
     12       6.4912     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3303      1.00000
      2      -3.2908      1.00000
      3      -1.9192      1.00000
      4      -1.8788      1.00000
      5      -0.2409      1.00000
      6       0.6488      1.00000
      7       2.9403     -0.03508
      8       3.1679     -0.00255
      9       4.2786     -0.00000
     10       5.6093     -0.00000
     11       6.0010     -0.00000
     12       6.4912     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3303      1.00000
      2      -3.2908      1.00000
      3      -1.9192      1.00000
      4      -1.8788      1.00000
      5      -0.2409      1.00000
      6       0.6488      1.00000
      7       2.9403     -0.03508
      8       3.1679     -0.00255
      9       4.2786     -0.00000
     10       5.6093     -0.00000
     11       6.0010     -0.00000
     12       6.4912     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3751      1.00000
      3      -2.3885      1.00000
      4       0.3770      1.00000
      5       1.4978      1.00000
      6       1.7896      1.00000
      7       2.9791     -0.03279
      8       3.2717     -0.00023
      9       4.0484     -0.00000
     10       4.7815     -0.00000
     11       5.6182     -0.00000
     12       7.3942     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3751      1.00000
      3      -2.3885      1.00000
      4       0.3770      1.00000
      5       1.4978      1.00000
      6       1.7896      1.00000
      7       2.9791     -0.03279
      8       3.2717     -0.00023
      9       4.0484     -0.00000
     10       4.7815     -0.00000
     11       5.6182     -0.00000
     12       7.3942     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8201      1.00000
      2      -4.3751      1.00000
      3      -2.3885      1.00000
      4       0.3770      1.00000
      5       1.4978      1.00000
      6       1.7896      1.00000
      7       2.9791     -0.03279
      8       3.2717     -0.00023
      9       4.0484     -0.00000
     10       4.7815     -0.00000
     11       5.6182     -0.00000
     12       7.3942     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7273      1.00000
      2      -2.2917      1.00000
      3      -1.2384      1.00000
      4      -0.4815      1.00000
      5       0.2822      1.00000
      6       1.1577      1.00000
      7       2.1159      1.00013
      8       2.2844      1.00565
      9       3.5715     -0.00000
     10       4.8065     -0.00000
     11       5.5399     -0.00000
     12       5.7909     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4887      1.00000
      2      -1.4166      1.00000
      3      -1.4164      1.00000
      4      -0.1031      1.00000
      5      -0.0997      1.00000
      6      -0.0529      1.00000
      7       1.6455      1.00000
      8       1.6467      1.00000
      9       3.1349     -0.00479
     10       4.9600     -0.00000
     11       5.3697     -0.00000
     12       5.3707     -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
116.082 -62.001  -0.000  -0.192   0.000   0.000  -0.007  -0.000
-62.001  33.116   0.000   0.093  -0.000  -0.000   0.005   0.000
 -0.000   0.000   2.112  -0.000  -0.000  -0.327   0.000   0.000
 -0.192   0.093  -0.000   1.677  -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
 -0.007   0.005   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      0.0014
    FORHF :  cpu time    266.2385: real time    268.2100
    FORNL :  cpu time      0.3693: real time      0.3743
    FORCOR:  cpu time      1.8665: real time      1.8777
    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
 -----------------------------------------------------------------------------------------------
   0.339E-06 -.186E-07 0.158E+03   0.408E-13 0.246E-13 -.157E+03   -.231E-06 0.152E-07 -.113E+01
   -.495E-06 -.933E-06 0.541E+02   -.149E-12 -.875E-13 -.539E+02   0.677E-06 0.117E-05 -.245E+00
   0.563E-06 -.815E-06 -.541E+02   0.154E-12 0.932E-13 0.539E+02   -.860E-06 0.768E-06 0.236E+00
   0.641E-07 -.314E-06 -.158E+03   -.446E-13 -.254E-13 0.157E+03   -.515E-07 0.355E-06 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.269E-07 -.247E-05 -.230E-01   0.721E-15 0.484E-14 0.000E+00   -.466E-06 0.231E-05 0.498E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.015925
      1.42873      0.82488      2.33311        -0.000001     -0.000000     -0.014069
      2.85746      1.64976      4.58637         0.000001      0.000001      0.000888
      0.00000      0.00000      6.91739         0.000000      0.000000     -0.002744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.017758


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94613256 eV

  energy  without entropy=      -10.94428755  energy(sigma->0) =      -10.94551756
 
 d Force =-0.4960084E-06[ 0.204E-06,-0.120E-05]  d Energy = 0.1184409E-05-0.168E-05
 d Force =-0.4066744E-01[-0.407E-01,-0.407E-01]  d Ewald  =-0.4066744E-01 0.164E-10


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


    POTLOK:  cpu time      1.8653: real time      1.8767


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.401E-06   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5288
 eigenvalue spectrum of G is  0.4485  6.6092


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   3192.4911: real time   3219.8598
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    60251. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2784. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       6090. kBytes
   wavefun   :      12531. kBytes
   fock_wrk  :       2032. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    90315.930
                            User time (sec):    85191.236
                          System time (sec):     5124.692
                         Elapsed time (sec):    91092.103
  
                   Maximum memory used (kb):      277412.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       959815
                          Major page faults:          136
                 Voluntary context switches:         3935
