 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.03.06  17:07:20
 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  0.333  0.333  0.000-   2 2.86   2 2.86   2 2.86
   2  0.667  0.667  0.159-   1 2.86   3 2.86   3 2.86   3 2.86   1 2.86   1 2.86
   3  0.000  0.000  0.318-   2 2.86   2 2.86   2 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 :     103.7072

  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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931

  position of ions in fractional coordinates (direct lattice)
     0.333333333  0.333333333  0.000000000
     0.666666667  0.666666667  0.159080347
     0.000000000  0.000000000  0.318160693

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

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

 
 
 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  0.068183931     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.033675030  0.033675030  0.068183931

  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 =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  38400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 115473
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   96
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  192
   support grid    NGXF=    80 NGYF=   80 NGZF=  384
   ions per type =               3
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.76 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 23.92*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 =       9.0000    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.               =      34.57       233.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.724802  1.369677  7.147657  0.525338
  Thomas-Fermi vector in A             =   1.815363
 
 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            7
 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 :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  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) 
   0.33333333  0.33333333  0.00000000
   0.66666667  0.66666667  0.15908035
   0.00000000  0.00000000  0.31816069
 
 position of ions in cartesian coordinates  (Angst):
   1.42872988  0.82487758  0.00000000
   2.85745977  1.64975517  2.33310613
   0.00000000  0.00000000  4.66621226
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    1907
 k-point   2 :   0.0833-0.0000 0.0000  plane waves:    1894
 k-point   3 :   0.0833 0.0833 0.0000  plane waves:    1894
 k-point   4 :   0.0000 0.0833 0.0000  plane waves:    1894
 k-point   5 :   0.1667 0.0000 0.0000  plane waves:    1900
 k-point   6 :   0.1667 0.1667 0.0000  plane waves:    1900
 k-point   7 :   0.0000 0.1667 0.0000  plane waves:    1900
 k-point   8 :   0.2500 0.0000 0.0000  plane waves:    1892
 k-point   9 :   0.2500 0.2500 0.0000  plane waves:    1892
 k-point  10 :   0.0000 0.2500 0.0000  plane waves:    1892
 k-point  11 :   0.3333 0.0000 0.0000  plane waves:    1884
 k-point  12 :   0.3333 0.3333 0.0000  plane waves:    1884
 k-point  13 :   0.0000 0.3333 0.0000  plane waves:    1884
 k-point  14 :   0.4167 0.0000 0.0000  plane waves:    1884
 k-point  15 :   0.4167 0.4167 0.0000  plane waves:    1884
 k-point  16 :   0.0000 0.4167 0.0000  plane waves:    1884
 k-point  17 :   0.5000 0.0000 0.0000  plane waves:    1888
 k-point  18 :   0.5000 0.5000 0.0000  plane waves:    1888
 k-point  19 :   0.0000 0.5000 0.0000  plane waves:    1888
 k-point  20 :   0.1667 0.0833 0.0000  plane waves:    1895
 k-point  21 :   0.0833 0.1667 0.0000  plane waves:    1895
 k-point  22 :  -0.0833 0.0833 0.0000  plane waves:    1895
 k-point  23 :   0.2500 0.0833 0.0000  plane waves:    1894
 k-point  24 :   0.1667 0.2500 0.0000  plane waves:    1894
 k-point  25 :  -0.0833 0.1667 0.0000  plane waves:    1894
 k-point  26 :   0.1667-0.0833 0.0000  plane waves:    1894
 k-point  27 :  -0.0833-0.2500 0.0000  plane waves:    1894
 k-point  28 :  -0.2500-0.1667 0.0000  plane waves:    1894
 k-point  29 :   0.3333 0.0833 0.0000  plane waves:    1884
 k-point  30 :   0.2500 0.3333 0.0000  plane waves:    1884
 k-point  31 :  -0.0833 0.2500 0.0000  plane waves:    1884
 k-point  32 :   0.2500-0.0833 0.0000  plane waves:    1884
 k-point  33 :  -0.0833-0.3333 0.0000  plane waves:    1884
 k-point  34 :  -0.3333-0.2500 0.0000  plane waves:    1884
 k-point  35 :   0.4167 0.0833 0.0000  plane waves:    1886
 k-point  36 :   0.3333 0.4167 0.0000  plane waves:    1886
 k-point  37 :  -0.0833 0.3333 0.0000  plane waves:    1886
 k-point  38 :   0.3333-0.0833 0.0000  plane waves:    1886
 k-point  39 :  -0.0833-0.4167 0.0000  plane waves:    1886
 k-point  40 :  -0.4167-0.3333 0.0000  plane waves:    1886
 k-point  41 :   0.5000 0.0833 0.0000  plane waves:    1881
 k-point  42 :   0.4167 0.5000 0.0000  plane waves:    1881
 k-point  43 :  -0.0833 0.4167 0.0000  plane waves:    1881
 k-point  44 :   0.4167-0.0833 0.0000  plane waves:    1881
 k-point  45 :  -0.0833 0.5000 0.0000  plane waves:    1881
 k-point  46 :   0.5000-0.4167 0.0000  plane waves:    1881
 k-point  47 :   0.3333 0.1667 0.0000  plane waves:    1877
 k-point  48 :   0.1667 0.3333 0.0000  plane waves:    1877
 k-point  49 :  -0.1667 0.1667 0.0000  plane waves:    1877
 k-point  50 :   0.4167 0.1667 0.0000  plane waves:    1886
 k-point  51 :   0.2500 0.4167 0.0000  plane waves:    1886
 k-point  52 :  -0.1667 0.2500 0.0000  plane waves:    1886
 k-point  53 :   0.2500-0.1667 0.0000  plane waves:    1886
 k-point  54 :  -0.1667-0.4167 0.0000  plane waves:    1886
 k-point  55 :  -0.4167-0.2500 0.0000  plane waves:    1886
 k-point  56 :   0.5000 0.1667 0.0000  plane waves:    1873
 k-point  57 :   0.3333 0.5000 0.0000  plane waves:    1873
 k-point  58 :  -0.1667 0.3333 0.0000  plane waves:    1873
 k-point  59 :   0.3333-0.1667 0.0000  plane waves:    1873
 k-point  60 :  -0.1667 0.5000 0.0000  plane waves:    1873
 k-point  61 :   0.5000-0.3333 0.0000  plane waves:    1873
 k-point  62 :  -0.4167 0.1667 0.0000  plane waves:    1868
 k-point  63 :   0.4167-0.4167 0.0000  plane waves:    1868
 k-point  64 :  -0.1667 0.4167 0.0000  plane waves:    1868
 k-point  65 :   0.5000 0.2500 0.0000  plane waves:    1881
 k-point  66 :   0.2500 0.5000 0.0000  plane waves:    1881
 k-point  67 :  -0.2500 0.2500 0.0000  plane waves:    1881
 k-point  68 :  -0.4167 0.2500 0.0000  plane waves:    1864
 k-point  69 :   0.3333-0.4167 0.0000  plane waves:    1864
 k-point  70 :  -0.2500 0.3333 0.0000  plane waves:    1864
 k-point  71 :   0.3333-0.2500 0.0000  plane waves:    1864
 k-point  72 :  -0.2500 0.4167 0.0000  plane waves:    1864
 k-point  73 :   0.4167-0.3333 0.0000  plane waves:    1864
 k-point  74 :  -0.3333 0.3333 0.0000  plane waves:    1830

 maximum and minimum number of plane-waves per node :       487      452

 maximum number of plane-waves:      1907
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   23
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -23


 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 = 72

 
 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   :        264.80 KBytes
  max/ min on nodes  :         78.19         54.42

 Maximum index for augmentation-charges in exchange          386
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    49123. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2372. kBytes
   fftplans  :       3398. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        160. kBytes
   wavefun   :      10740. kBytes
 
     INWAV:  cpu time      0.3203: real time      0.3224
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 47
  (NGX  = 40   NGY  = 40   NGZ  =192)
  gives a total of   3807 points

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


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


 Maximum index for augmentation-charges         7077 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.377
 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      1.1328: real time      1.1397
    SETDIJ:  cpu time      1.2255: real time      1.2307
    TRIAL :  cpu time    238.9550: real time    240.7270
    CORREC:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      0.1581: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time    241.4765: real time    258.3234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7468617E+01  (-0.9358153E-01)
 number of electron       9.0000000 magnetization      -0.0000117
 augmentation part       -0.1290464 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.32389768
  -exchange      EXHF   =        19.66042593
  -V(xc)+E(xc)   XCENC  =       -50.30425098
  PAW double counting   =       248.78525323     -188.22371730
  entropy T*S    EENTRO =        -0.00166361
  eigenvalues    EBANDS =       -31.35719035
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.46861673 eV

  energy without entropy =       -7.46695312  energy(sigma->0) =       -7.46806219
  exchange ACFDT corr.  =        -0.00406432  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5577
    SETDIJ:  cpu time      1.2299: real time      1.2348
    TRIAL :  cpu time    231.5955: real time    233.2266
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1550: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    233.5379: real time    235.1792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8703132E-01  (-0.1189749E+00)
 number of electron       9.0000000 magnetization      -0.0000120
 augmentation part       -0.1122838 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.12120684
  -exchange      EXHF   =        19.66149138
  -V(xc)+E(xc)   XCENC  =       -50.28982194
  PAW double counting   =       364.61302852     -304.04010155
  entropy T*S    EENTRO =        -0.00131398
  eigenvalues    EBANDS =       -31.67405615
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.55564805 eV

  energy without entropy =       -7.55433407  energy(sigma->0) =       -7.55521006
  exchange ACFDT corr.  =        -0.00380982  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5568
    SETDIJ:  cpu time      1.2229: real time      1.2278
    TRIAL :  cpu time    231.5813: real time    233.2117
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1555: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    233.5161: real time    235.1567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1069389E+00  (-0.1075762E+00)
 number of electron       9.0000000 magnetization      -0.0000121
 augmentation part       -0.0948356 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.89256128
  -exchange      EXHF   =        19.66509347
  -V(xc)+E(xc)   XCENC  =       -50.27031842
  PAW double counting   =       717.30031669     -656.71308853
  entropy T*S    EENTRO =        -0.00097903
  eigenvalues    EBANDS =       -32.04739708
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.66258699 eV

  energy without entropy =       -7.66160796  energy(sigma->0) =       -7.66226065
  exchange ACFDT corr.  =        -0.00340766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5570
    SETDIJ:  cpu time      1.2223: real time      1.2272
    TRIAL :  cpu time    231.8277: real time    233.4748
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.1547: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    233.7610: real time    235.4184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9631116E-01  (-0.8970647E-01)
 number of electron       9.0000000 magnetization      -0.0000120
 augmentation part       -0.0788005 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.76299598
  -exchange      EXHF   =        19.67202221
  -V(xc)+E(xc)   XCENC  =       -50.25248516
  PAW double counting   =      1557.91844037    -1497.31987429
  entropy T*S    EENTRO =        -0.00069889
  eigenvalues    EBANDS =       -32.30970841
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.75889815 eV

  energy without entropy =       -7.75819926  energy(sigma->0) =       -7.75866518
  exchange ACFDT corr.  =        -0.00305982  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5572
    SETDIJ:  cpu time      1.2227: real time      1.2275
    TRIAL :  cpu time    231.5567: real time    233.2016
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1544: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    233.4903: real time    235.1455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8126080E-01  (-0.7465339E-01)
 number of electron       9.0000000 magnetization      -0.0000118
 augmentation part       -0.0647741 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.76922274
  -exchange      EXHF   =        19.68102836
  -V(xc)+E(xc)   XCENC  =       -50.24020603
  PAW double counting   =      3193.19487595    -3132.59072587
  entropy T*S    EENTRO =        -0.00046908
  eigenvalues    EBANDS =       -32.41189186
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.84015895 eV

  energy without entropy =       -7.83968987  energy(sigma->0) =       -7.84000259
  exchange ACFDT corr.  =        -0.00279519  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5524: real time      0.5564
    SETDIJ:  cpu time      1.2233: real time      1.2286
    TRIAL :  cpu time    231.8119: real time    233.4270
    CORREC:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.1580: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time    233.7497: real time    235.3753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6796482E-01  (-0.6071730E-01)
 number of electron       9.0000000 magnetization      -0.0000118
 augmentation part       -0.0525432 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.86961256
  -exchange      EXHF   =        19.68960213
  -V(xc)+E(xc)   XCENC  =       -50.23443326
  PAW double counting   =      5891.66703848    -5831.06313615
  entropy T*S    EENTRO =        -0.00027104
  eigenvalues    EBANDS =       -32.39379546
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.90812377 eV

  energy without entropy =       -7.90785274  energy(sigma->0) =       -7.90803343
  exchange ACFDT corr.  =        -0.00259504  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5563
    SETDIJ:  cpu time      1.2074: real time      1.2122
    TRIAL :  cpu time    226.4560: real time    228.0641
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1580: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time    228.3773: real time    229.9955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5482922E-01  (-0.4669905E-01)
 number of electron       9.0000000 magnetization      -0.0000118
 augmentation part       -0.0416703 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.99246455
  -exchange      EXHF   =        19.69569443
  -V(xc)+E(xc)   XCENC  =       -50.23378343
  PAW double counting   =      9843.79198209    -9783.19248566
  entropy T*S    EENTRO =        -0.00008932
  eigenvalues    EBANDS =       -32.32830698
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96295300 eV

  energy without entropy =       -7.96286368  energy(sigma->0) =       -7.96292322
  exchange ACFDT corr.  =        -0.00243595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5524: real time      0.5565
    SETDIJ:  cpu time      1.2248: real time      1.2296
    TRIAL :  cpu time    226.6972: real time    228.3001
    CORREC:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1577: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time    228.6359: real time    230.2489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4158005E-01  (-0.3369161E-01)
 number of electron       9.0000000 magnetization      -0.0000120
 augmentation part       -0.0318923 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.08227852
  -exchange      EXHF   =        19.69880911
  -V(xc)+E(xc)   XCENC  =       -50.23573844
  PAW double counting   =     15167.17180935   -15106.57831444
  entropy T*S    EENTRO =         0.00008381
  eigenvalues    EBANDS =       -32.27541292
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00453305 eV

  energy without entropy =       -8.00461686  energy(sigma->0) =       -8.00456098
  exchange ACFDT corr.  =        -0.00230229  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5524: real time      0.5565
    SETDIJ:  cpu time      1.2197: real time      1.2246
    TRIAL :  cpu time    226.7121: real time    228.3084
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1495: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time    228.6374: real time    230.2439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953953E-01  (-0.2267183E-01)
 number of electron       9.0000000 magnetization      -0.0000122
 augmentation part       -0.0232972 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.12282624
  -exchange      EXHF   =        19.69990698
  -V(xc)+E(xc)   XCENC  =       -50.23794007
  PAW double counting   =     21862.32516004   -21801.73716365
  entropy T*S    EENTRO =         0.00024838
  eigenvalues    EBANDS =       -32.25797558
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03407258 eV

  energy without entropy =       -8.03432096  energy(sigma->0) =       -8.03415537
  exchange ACFDT corr.  =        -0.00218602  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5519: real time      0.5559
    SETDIJ:  cpu time      1.2022: real time      1.2068
    TRIAL :  cpu time    226.2354: real time    227.8447
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.1510: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time    228.1440: real time    229.7631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1952839E-01  (-0.1397240E-01)
 number of electron       9.0000000 magnetization      -0.0000123
 augmentation part       -0.0161812 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.13333457
  -exchange      EXHF   =        19.70046740
  -V(xc)+E(xc)   XCENC  =       -50.23912254
  PAW double counting   =     29638.33999438   -29577.75611493
  entropy T*S    EENTRO =         0.00039975
  eigenvalues    EBANDS =       -32.26242122
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05360096 eV

  energy without entropy =       -8.05400071  energy(sigma->0) =       -8.05373421
  exchange ACFDT corr.  =        -0.00208421  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5520: real time      0.5566
    SETDIJ:  cpu time      1.2262: real time      1.2311
    TRIAL :  cpu time    226.2842: real time    227.8889
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1489: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time    228.2147: real time    229.8301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1176957E-01  (-0.7720465E-02)
 number of electron       9.0000000 magnetization      -0.0000124
 augmentation part       -0.0107422 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.14195309
  -exchange      EXHF   =        19.70139337
  -V(xc)+E(xc)   XCENC  =       -50.23930068
  PAW double counting   =     37800.84201434   -37740.26100532
  entropy T*S    EENTRO =         0.00053400
  eigenvalues    EBANDS =       -32.26360104
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06537053 eV

  energy without entropy =       -8.06590453  energy(sigma->0) =       -8.06554853
  exchange ACFDT corr.  =        -0.00199673  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5563
    SETDIJ:  cpu time      1.2243: real time      1.2292
    TRIAL :  cpu time    226.7598: real time    228.3482
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1494: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time    228.6896: real time    230.2882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6336573E-02  (-0.3798484E-02)
 number of electron       9.0000000 magnetization      -0.0000124
 augmentation part       -0.0069057 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.15959547
  -exchange      EXHF   =        19.70265993
  -V(xc)+E(xc)   XCENC  =       -50.23916982
  PAW double counting   =     45434.99563930   -45374.41679041
  entropy T*S    EENTRO =         0.00064960
  eigenvalues    EBANDS =       -32.25166676
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07170710 eV

  energy without entropy =       -8.07235671  energy(sigma->0) =       -8.07192364
  exchange ACFDT corr.  =        -0.00192348  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5520: real time      0.5561
    SETDIJ:  cpu time      1.2255: real time      1.2304
    TRIAL :  cpu time    226.5660: real time    228.1481
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1498: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time    228.4968: real time    230.0891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3022949E-02  (-0.1659983E-02)
 number of electron       9.0000000 magnetization      -0.0000125
 augmentation part       -0.0043933 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.18001324
  -exchange      EXHF   =        19.70385882
  -V(xc)+E(xc)   XCENC  =       -50.23927588
  PAW double counting   =     51799.66053991   -51739.08353787
  entropy T*S    EENTRO =         0.00074739
  eigenvalues    EBANDS =       -32.23363354
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07473005 eV

  energy without entropy =       -8.07547744  energy(sigma->0) =       -8.07497918
  exchange ACFDT corr.  =        -0.00186359  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5563
    SETDIJ:  cpu time      1.2108: real time      1.2157
    TRIAL :  cpu time    226.6809: real time    228.2657
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1499: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time    228.5973: real time    230.1923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271950E-02  (-0.6477065E-03)
 number of electron       9.0000000 magnetization      -0.0000125
 augmentation part       -0.0028650 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.19480027
  -exchange      EXHF   =        19.70476317
  -V(xc)+E(xc)   XCENC  =       -50.23968131
  PAW double counting   =     56556.74997383   -56496.17454319
  entropy T*S    EENTRO =         0.00082898
  eigenvalues    EBANDS =       -32.21914377
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07600200 eV

  energy without entropy =       -8.07683098  energy(sigma->0) =       -8.07627833
  exchange ACFDT corr.  =        -0.00181538  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5564
    SETDIJ:  cpu time      1.2224: real time      1.2272
    TRIAL :  cpu time    226.5169: real time    228.0890
    CORREC:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1494: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time    228.4448: real time    230.0269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4746351E-03  (-0.2402642E-03)
 number of electron       9.0000000 magnetization      -0.0000125
 augmentation part       -0.0020230 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20162537
  -exchange      EXHF   =        19.70541931
  -V(xc)+E(xc)   XCENC  =       -50.24014978
  PAW double counting   =     59742.47191087   -59681.89776653
  entropy T*S    EENTRO =         0.00089604
  eigenvalues    EBANDS =       -32.21177626
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07647664 eV

  energy without entropy =       -8.07737268  energy(sigma->0) =       -8.07677532
  exchange ACFDT corr.  =        -0.00177704  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5564
    SETDIJ:  cpu time      1.2246: real time      1.2293
    TRIAL :  cpu time    226.2018: real time    227.7878
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1501: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time    228.1324: real time    229.7284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731844E-03  (-0.1057194E-03)
 number of electron       9.0000000 magnetization      -0.0000124
 augmentation part       -0.0016268 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20357534
  -exchange      EXHF   =        19.70596759
  -V(xc)+E(xc)   XCENC  =       -50.24048275
  PAW double counting   =     61615.60326861   -61555.02985622
  entropy T*S    EENTRO =         0.00095038
  eigenvalues    EBANDS =       -32.20954989
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07664982 eV

  energy without entropy =       -8.07760020  energy(sigma->0) =       -8.07696662
  exchange ACFDT corr.  =        -0.00174687  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5526: real time      0.5568
    SETDIJ:  cpu time      1.2241: real time      1.2290
    TRIAL :  cpu time    226.6838: real time    228.2851
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1504: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time    228.6146: real time    230.2261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8100473E-04  (-0.6473264E-04)
 number of electron       9.0000000 magnetization      -0.0000123
 augmentation part       -0.0014981 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20420559
  -exchange      EXHF   =        19.70647252
  -V(xc)+E(xc)   XCENC  =       -50.24065551
  PAW double counting   =     62544.98908413   -62484.41609150
  entropy T*S    EENTRO =         0.00099394
  eigenvalues    EBANDS =       -32.20896739
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07673083 eV

  energy without entropy =       -8.07772477  energy(sigma->0) =       -8.07706214
  exchange ACFDT corr.  =        -0.00172335  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5562
    SETDIJ:  cpu time      1.2231: real time      1.2285
    TRIAL :  cpu time    226.6777: real time    228.2667
    CORREC:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1531: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time    228.6100: real time    230.2096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5471078E-04  (-0.4750499E-04)
 number of electron       9.0000000 magnetization      -0.0000122
 augmentation part       -0.0015115 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20496986
  -exchange      EXHF   =        19.70693332
  -V(xc)+E(xc)   XCENC  =       -50.24072949
  PAW double counting   =     62881.32281798   -62820.74998220
  entropy T*S    EENTRO =         0.00102869
  eigenvalues    EBANDS =       -32.20853137
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07678554 eV

  energy without entropy =       -8.07781423  energy(sigma->0) =       -8.07712844
  exchange ACFDT corr.  =        -0.00170513  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5563
    SETDIJ:  cpu time      1.2250: real time      1.2299
    TRIAL :  cpu time    226.6523: real time    228.2605
    CORREC:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1528: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time    228.5861: real time    230.2044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4231913E-04  (-0.3487980E-04)
 number of electron       9.0000000 magnetization      -0.0000121
 augmentation part       -0.0015873 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20602626
  -exchange      EXHF   =        19.70733743
  -V(xc)+E(xc)   XCENC  =       -50.24076307
  PAW double counting   =     62896.96772264   -62836.39497820
  entropy T*S    EENTRO =         0.00105636
  eigenvalues    EBANDS =       -32.20783123
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07682786 eV

  energy without entropy =       -8.07788422  energy(sigma->0) =       -8.07717998
  exchange ACFDT corr.  =        -0.00169109  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5566
    SETDIJ:  cpu time      1.2246: real time      1.2295
    TRIAL :  cpu time    226.7760: real time    228.3727
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.1530: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time    228.7096: real time    230.3167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3171421E-04  (-0.2435569E-04)
 number of electron       9.0000000 magnetization      -0.0000120
 augmentation part       -0.0016804 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20717527
  -exchange      EXHF   =        19.70768341
  -V(xc)+E(xc)   XCENC  =       -50.24078304
  PAW double counting   =     62768.61698618   -62708.04423911
  entropy T*S    EENTRO =         0.00107840
  eigenvalues    EBANDS =       -32.20707025
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07685957 eV

  energy without entropy =       -8.07793797  energy(sigma->0) =       -8.07721904
  exchange ACFDT corr.  =        -0.00168031  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5563
    SETDIJ:  cpu time      1.2248: real time      1.2297
    TRIAL :  cpu time    226.6459: real time    228.2365
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1520: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time    228.5790: real time    230.1798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2240144E-04  (-0.1631613E-04)
 number of electron       9.0000000 magnetization      -0.0000118
 augmentation part       -0.0017689 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20823634
  -exchange      EXHF   =        19.70797658
  -V(xc)+E(xc)   XCENC  =       -50.24079736
  PAW double counting   =     62595.57640258   -62535.00370958
  entropy T*S    EENTRO =         0.00109595
  eigenvalues    EBANDS =       -32.20627839
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07688197 eV

  energy without entropy =       -8.07797793  energy(sigma->0) =       -8.07724729
  exchange ACFDT corr.  =        -0.00167207  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5525: real time      0.5566
    SETDIJ:  cpu time      1.2242: real time      1.2291
    TRIAL :  cpu time    226.7867: real time    228.3860
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1526: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time    228.7196: real time    230.3291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1513827E-04  (-0.1058338E-04)
 number of electron       9.0000000 magnetization      -0.0000117
 augmentation part       -0.0018432 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20911224
  -exchange      EXHF   =        19.70822316
  -V(xc)+E(xc)   XCENC  =       -50.24080691
  PAW double counting   =     62426.41025269   -62365.83752872
  entropy T*S    EENTRO =         0.00110995
  eigenvalues    EBANDS =       -32.20570319
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07689711 eV

  energy without entropy =       -8.07800706  energy(sigma->0) =       -8.07726709
  exchange ACFDT corr.  =        -0.00166579  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5564
    SETDIJ:  cpu time      1.2217: real time      1.2270
    TRIAL :  cpu time    226.6800: real time    228.2794
    CORREC:  cpu time      0.0031: real time      0.0032
    EDDIAG:  cpu time    226.4495: real time    228.0172
    CHARGE:  cpu time      0.1517: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time    455.0590: real time    458.2366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9936142E-05  (-0.6757262E-05)
 number of electron       9.0000000 magnetization      -0.0000115
 augmentation part       -0.0019011 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.20979776
  -exchange      EXHF   =        19.70860194
  -V(xc)+E(xc)   XCENC  =       -50.24081208
  PAW double counting   =     62282.64786788   -62222.07509596
  entropy T*S    EENTRO =         0.00112110
  eigenvalues    EBANDS =       -32.20529064
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07690705 eV

  energy without entropy =       -8.07802815  energy(sigma->0) =       -8.07728075
  exchange ACFDT corr.  =        -0.00166104  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9348


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1933       2 -71.1286       3 -71.1933
 
 
 
 E-fermi :   1.6947     XC(G=0):  -4.3899     alpha+bet : -7.1006

 Fermi energy:         1.6947309163

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8037      1.00000
      2      -9.7285      1.00000
      3      -6.4539      1.00000
      4      -2.3080      1.00000
      5       2.4209     -0.00000
      6       4.8738     -0.00000
      7       5.2229     -0.00000
      8       9.1396      0.00000
      9       9.4105      0.00000
     10      14.9759      0.00000
     11      14.9767      0.00000
     12      15.1024      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5954      1.00000
      2      -9.5190      1.00000
      3      -6.2414      1.00000
      4      -2.1000      1.00000
      5       2.5991     -0.00000
      6       5.0450     -0.00000
      7       5.3925     -0.00000
      8       9.2802      0.00000
      9       9.5680      0.00000
     10      12.1091      0.00000
     11      13.3144      0.00000
     12      13.5910      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.5954      1.00000
      2      -9.5190      1.00000
      3      -6.2414      1.00000
      4      -2.1000      1.00000
      5       2.5991     -0.00000
      6       5.0450     -0.00000
      7       5.3925     -0.00000
      8       9.2802      0.00000
      9       9.5680      0.00000
     10      12.1091      0.00000
     11      13.3144      0.00000
     12      13.5910      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.5954      1.00000
      2      -9.5190      1.00000
      3      -6.2414      1.00000
      4      -2.1000      1.00000
      5       2.5991     -0.00000
      6       5.0450     -0.00000
      7       5.3925     -0.00000
      8       9.2802      0.00000
      9       9.5680      0.00000
     10      12.1091      0.00000
     11      13.3144      0.00000
     12      13.5910      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9702      1.00000
      2      -8.8900      1.00000
      3      -5.6030      1.00000
      4      -1.4742      1.00000
      5       3.1268     -0.00000
      6       5.5455     -0.00000
      7       5.8946     -0.00000
      8       8.4898      0.00000
      9       9.8344      0.00000
     10       9.9885      0.00000
     11      10.4170      0.00000
     12      11.8713      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9702      1.00000
      2      -8.8900      1.00000
      3      -5.6030      1.00000
      4      -1.4742      1.00000
      5       3.1268     -0.00000
      6       5.5455     -0.00000
      7       5.8946     -0.00000
      8       8.4898      0.00000
      9       9.8344      0.00000
     10       9.9885      0.00000
     11      10.4170      0.00000
     12      11.8713      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9702      1.00000
      2      -8.8900      1.00000
      3      -5.6030      1.00000
      4      -1.4742      1.00000
      5       3.1268     -0.00000
      6       5.5455     -0.00000
      7       5.8946     -0.00000
      8       8.4898      0.00000
      9       9.8344      0.00000
     10       9.9885      0.00000
     11      10.4170      0.00000
     12      11.8713      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9270      1.00000
      2      -7.8397      1.00000
      3      -4.5375      1.00000
      4      -0.4366      1.00000
      5       3.8916     -0.00000
      6       5.0820     -0.00000
      7       6.4917     -0.00000
      8       6.8174     -0.00000
      9       6.9369     -0.00000
     10       9.6001      0.00000
     11      10.6458      0.00000
     12      10.7310      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9270      1.00000
      2      -7.8397      1.00000
      3      -4.5375      1.00000
      4      -0.4366      1.00000
      5       3.8916     -0.00000
      6       5.0820     -0.00000
      7       6.4917     -0.00000
      8       6.8174     -0.00000
      9       6.9369     -0.00000
     10       9.6001      0.00000
     11      10.6458      0.00000
     12      10.7310      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9270      1.00000
      2      -7.8397      1.00000
      3      -4.5375      1.00000
      4      -0.4366      1.00000
      5       3.8916     -0.00000
      6       5.0820     -0.00000
      7       6.4917     -0.00000
      8       6.8174     -0.00000
      9       6.9369     -0.00000
     10       9.6001      0.00000
     11      10.6458      0.00000
     12      10.7310      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4631      1.00000
      2      -6.3658      1.00000
      3      -3.0572      1.00000
      4       0.8015      1.00000
      5       1.8677     -0.00056
      6       3.6818     -0.00000
      7       5.3930     -0.00000
      8       6.6685     -0.00000
      9       7.7087      0.00000
     10       7.9654      0.00000
     11       9.9049      0.00000
     12      10.0841      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4631      1.00000
      2      -6.3658      1.00000
      3      -3.0572      1.00000
      4       0.8015      1.00000
      5       1.8677     -0.00056
      6       3.6818     -0.00000
      7       5.3930     -0.00000
      8       6.6685     -0.00000
      9       7.7087      0.00000
     10       7.9654      0.00000
     11       9.9049      0.00000
     12      10.0841      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4631      1.00000
      2      -6.3658      1.00000
      3      -3.0572      1.00000
      4       0.8015      1.00000
      5       1.8677     -0.00056
      6       3.6818     -0.00000
      7       5.3930     -0.00000
      8       6.6685     -0.00000
      9       7.7087      0.00000
     10       7.9654      0.00000
     11       9.9049      0.00000
     12      10.0841      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5742      1.00000
      2      -4.4737      1.00000
      3      -1.7446      1.00000
      4      -0.9635      1.00000
      5       0.7508      1.00000
      6       2.9273     -0.00000
      7       3.9432     -0.00000
      8       6.7667     -0.00000
      9       7.6279      0.00000
     10       9.1480      0.00000
     11       9.4040      0.00000
     12      11.0913      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5742      1.00000
      2      -4.4737      1.00000
      3      -1.7446      1.00000
      4      -0.9635      1.00000
      5       0.7508      1.00000
      6       2.9273     -0.00000
      7       3.9432     -0.00000
      8       6.7667     -0.00000
      9       7.6279      0.00000
     10       9.1480      0.00000
     11       9.4040      0.00000
     12      11.0916      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5742      1.00000
      2      -4.4737      1.00000
      3      -1.7446      1.00000
      4      -0.9635      1.00000
      5       0.7508      1.00000
      6       2.9273     -0.00000
      7       3.9432     -0.00000
      8       6.7667     -0.00000
      9       7.6279      0.00000
     10       9.1480      0.00000
     11       9.4040      0.00000
     12      11.0916      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2771      1.00000
      2      -4.2542      1.00000
      3      -2.4753      1.00000
      4      -1.8129      1.00000
      5       1.0851      1.00008
      6       1.5465      0.97630
      7       5.0397     -0.00000
      8       5.0954     -0.00000
      9       8.7312      0.00000
     10       8.8130      0.00000
     11       9.2362      0.00000
     12      10.9292      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2771      1.00000
      2      -4.2542      1.00000
      3      -2.4753      1.00000
      4      -1.8129      1.00000
      5       1.0851      1.00008
      6       1.5465      0.97630
      7       5.0397     -0.00000
      8       5.0954     -0.00000
      9       8.7312      0.00000
     10       8.8131      0.00000
     11       9.2362      0.00000
     12      10.9292      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2771      1.00000
      2      -4.2542      1.00000
      3      -2.4753      1.00000
      4      -1.8129      1.00000
      5       1.0851      1.00008
      6       1.5465      0.97630
      7       5.0397     -0.00000
      8       5.0954     -0.00000
      9       8.7312      0.00000
     10       8.8130      0.00000
     11       9.2362      0.00000
     12      10.9292      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1786      1.00000
      2      -9.0998      1.00000
      3      -5.8160      1.00000
      4      -1.6831      1.00000
      5       2.9526     -0.00000
      6       5.3830     -0.00000
      7       5.7296     -0.00000
      8       9.4459      0.00000
      9       9.8142      0.00000
     10      10.5700      0.00000
     11      10.5943      0.00000
     12      11.8517      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1786      1.00000
      2      -9.0998      1.00000
      3      -5.8160      1.00000
      4      -1.6831      1.00000
      5       2.9526     -0.00000
      6       5.3830     -0.00000
      7       5.7296     -0.00000
      8       9.4459      0.00000
      9       9.8142      0.00000
     10      10.5700      0.00000
     11      10.5943      0.00000
     12      11.8517      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1786      1.00000
      2      -9.0998      1.00000
      3      -5.8160      1.00000
      4      -1.6831      1.00000
      5       2.9526     -0.00000
      6       5.3830     -0.00000
      7       5.7296     -0.00000
      8       9.4459      0.00000
      9       9.8142      0.00000
     10      10.5700      0.00000
     11      10.5943      0.00000
     12      11.8517      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
      6       5.9674     -0.00000
      7       6.3529     -0.00000
      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6032      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
      6       5.9674     -0.00000
      7       6.3529     -0.00000
      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6032      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
      6       5.9674     -0.00000
      7       6.3529     -0.00000
      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6032      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
      6       5.9674     -0.00000
      7       6.3529     -0.00000
      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6032      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
      6       5.9674     -0.00000
      7       6.3529     -0.00000
      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6032      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
      6       5.9674     -0.00000
      7       6.3529     -0.00000
      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6032      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
      6       4.7830     -0.00000
      7       5.5056     -0.00000
      8       7.0773     -0.00000
      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
      6       4.7830     -0.00000
      7       5.5056     -0.00000
      8       7.0773     -0.00000
      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
      6       4.7830     -0.00000
      7       5.5056     -0.00000
      8       7.0773     -0.00000
      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
      6       4.7830     -0.00000
      7       5.5056     -0.00000
      8       7.0773     -0.00000
      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
      6       4.7830     -0.00000
      7       5.5056     -0.00000
      8       7.0773     -0.00000
      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
      6       4.7830     -0.00000
      7       5.5056     -0.00000
      8       7.0773     -0.00000
      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01616
      6       2.4520     -0.00000
      7       5.3697     -0.00000
      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5581      0.00000
     11       8.7333      0.00000
     12       9.1385      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01616
      6       2.4520     -0.00000
      7       5.3697     -0.00000
      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5581      0.00000
     11       8.7333      0.00000
     12       9.1385      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01616
      6       2.4520     -0.00000
      7       5.3697     -0.00000
      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5581      0.00000
     11       8.7333      0.00000
     12       9.1385      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01616
      6       2.4520     -0.00000
      7       5.3697     -0.00000
      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5581      0.00000
     11       8.7333      0.00000
     12       9.1385      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01616
      6       2.4520     -0.00000
      7       5.3697     -0.00000
      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5581      0.00000
     11       8.7333      0.00000
     12       9.1385      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01616
      6       2.4520     -0.00000
      7       5.3697     -0.00000
      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5581      0.00000
     11       8.7333      0.00000
     12       9.1385      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1820      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1820      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1820      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1820      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1820      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1821      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3010      1.00000
      2      -7.2092      1.00000
      3      -3.9001      1.00000
      4       0.1765      1.00000
      5       4.3408     -0.00000
      6       5.3917     -0.00000
      7       5.8171     -0.00000
      8       7.0095     -0.00000
      9       7.1791     -0.00000
     10       7.3410      0.00000
     11       7.8523      0.00000
     12      10.3941      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3010      1.00000
      2      -7.2092      1.00000
      3      -3.9001      1.00000
      4       0.1765      1.00000
      5       4.3408     -0.00000
      6       5.3917     -0.00000
      7       5.8171     -0.00000
      8       7.0095     -0.00000
      9       7.1791     -0.00000
     10       7.3410      0.00000
     11       7.8523      0.00000
     12      10.3944      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3010      1.00000
      2      -7.2092      1.00000
      3      -3.9001      1.00000
      4       0.1765      1.00000
      5       4.3408     -0.00000
      6       5.3917     -0.00000
      7       5.8171     -0.00000
      8       7.0095     -0.00000
      9       7.1791     -0.00000
     10       7.3410      0.00000
     11       7.8523      0.00000
     12      10.3947      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4294      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8974     -0.00000
      9       6.6578     -0.00000
     10       7.3909      0.00000
     11       8.3375      0.00000
     12       8.5000      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4294      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8974     -0.00000
      9       6.6578     -0.00000
     10       7.3909      0.00000
     11       8.3375      0.00000
     12       8.5000      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4294      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8974     -0.00000
      9       6.6578     -0.00000
     10       7.3909      0.00000
     11       8.3375      0.00000
     12       8.5000      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4294      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8974     -0.00000
      9       6.6578     -0.00000
     10       7.3909      0.00000
     11       8.3375      0.00000
     12       8.5000      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4294      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8974     -0.00000
      9       6.6578     -0.00000
     10       7.3909      0.00000
     11       8.3375      0.00000
     12       8.5000      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4294      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8974     -0.00000
      9       6.6578     -0.00000
     10       7.3909      0.00000
     11       8.3375      0.00000
     12       8.5000      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3549      1.00000
      5       1.3292      1.01322
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3549      1.00000
      5       1.3292      1.01321
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3549      1.00000
      5       1.3292      1.01321
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3549      1.00000
      5       1.3292      1.01322
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3549      1.00000
      5       1.3292      1.01321
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3549      1.00000
      5       1.3292      1.01322
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6641      1.00000
      2      -3.6305      1.00000
      3      -1.8758      1.00000
      4      -1.1891      1.00000
      5       1.6483      0.68481
      6       2.0003     -0.02695
      7       3.8616     -0.00000
      8       5.5014     -0.00000
      9       5.7062     -0.00000
     10       6.0556     -0.00000
     11       8.7724      0.00000
     12       9.2663      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6641      1.00000
      2      -3.6305      1.00000
      3      -1.8758      1.00000
      4      -1.1891      1.00000
      5       1.6483      0.68482
      6       2.0003     -0.02695
      7       3.8616     -0.00000
      8       5.5014     -0.00000
      9       5.7062     -0.00000
     10       6.0556     -0.00000
     11       8.7724      0.00000
     12       9.2663      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6641      1.00000
      2      -3.6305      1.00000
      3      -1.8758      1.00000
      4      -1.1891      1.00000
      5       1.6483      0.68482
      6       2.0003     -0.02695
      7       3.8616     -0.00000
      8       5.5014     -0.00000
      9       5.7062     -0.00000
     10       6.0556     -0.00000
     11       8.7724      0.00000
     12       9.2663      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1619      1.00000
      2      -4.0573      1.00000
      3      -0.8430      1.00000
      4       1.1401      1.00032
      5       1.5156      1.01063
      6       2.9704     -0.00000
      7       3.5704     -0.00000
      8       3.8855     -0.00000
      9       6.4886     -0.00000
     10       6.8503     -0.00000
     11       7.3590      0.00000
     12       9.6929      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1619      1.00000
      2      -4.0573      1.00000
      3      -0.8430      1.00000
      4       1.1401      1.00032
      5       1.5156      1.01063
      6       2.9704     -0.00000
      7       3.5704     -0.00000
      8       3.8855     -0.00000
      9       6.4886     -0.00000
     10       6.8503     -0.00000
     11       7.3590      0.00000
     12       9.6929      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1619      1.00000
      2      -4.0573      1.00000
      3      -0.8430      1.00000
      4       1.1401      1.00032
      5       1.5156      1.01063
      6       2.9704     -0.00000
      7       3.5704     -0.00000
      8       3.8855     -0.00000
      9       6.4886     -0.00000
     10       6.8503     -0.00000
     11       7.3590      0.00000
     12       9.6929      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5872      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6120      0.81508
      7       3.1802     -0.00000
      8       4.1670     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5872      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6120      0.81508
      7       3.1802     -0.00000
      8       4.1670     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5872      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6120      0.81508
      7       3.1802     -0.00000
      8       4.1670     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5872      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6120      0.81507
      7       3.1802     -0.00000
      8       4.1670     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5872      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6120      0.81508
      7       3.1802     -0.00000
      8       4.1670     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5872      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6120      0.81508
      7       3.1802     -0.00000
      8       4.1670     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8160      1.00000
      2      -1.8160      1.00000
      3      -1.7431      1.00000
      4      -0.3326      1.00000
      5       0.6094      1.00000
      6       0.6094      1.00000
      7       3.7274     -0.00000
      8       3.7274     -0.00000
      9       4.2509     -0.00000
     10       7.2775     -0.00000
     11       7.2775     -0.00000
     12       7.3485      0.00000
 Fermi energy:         1.6947309163

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8037      1.00000
      2      -9.7285      1.00000
      3      -6.4539      1.00000
      4      -2.3080      1.00000
      5       2.4209     -0.00000
      6       4.8738     -0.00000
      7       5.2229     -0.00000
      8       9.1396      0.00000
      9       9.4105      0.00000
     10      14.9759      0.00000
     11      14.9762      0.00000
     12      15.1024      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5954      1.00000
      2      -9.5190      1.00000
      3      -6.2415      1.00000
      4      -2.1000      1.00000
      5       2.5991     -0.00000
      6       5.0450     -0.00000
      7       5.3925     -0.00000
      8       9.2802      0.00000
      9       9.5680      0.00000
     10      12.1091      0.00000
     11      13.3144      0.00000
     12      13.5910      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.5954      1.00000
      2      -9.5190      1.00000
      3      -6.2415      1.00000
      4      -2.1000      1.00000
      5       2.5991     -0.00000
      6       5.0450     -0.00000
      7       5.3925     -0.00000
      8       9.2802      0.00000
      9       9.5680      0.00000
     10      12.1091      0.00000
     11      13.3144      0.00000
     12      13.5910      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.5954      1.00000
      2      -9.5190      1.00000
      3      -6.2415      1.00000
      4      -2.1000      1.00000
      5       2.5991     -0.00000
      6       5.0450     -0.00000
      7       5.3925     -0.00000
      8       9.2802      0.00000
      9       9.5680      0.00000
     10      12.1091      0.00000
     11      13.3144      0.00000
     12      13.5910      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9702      1.00000
      2      -8.8900      1.00000
      3      -5.6030      1.00000
      4      -1.4742      1.00000
      5       3.1268     -0.00000
      6       5.5455     -0.00000
      7       5.8946     -0.00000
      8       8.4898      0.00000
      9       9.8344      0.00000
     10       9.9885      0.00000
     11      10.4170      0.00000
     12      11.8713      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9702      1.00000
      2      -8.8900      1.00000
      3      -5.6030      1.00000
      4      -1.4742      1.00000
      5       3.1268     -0.00000
      6       5.5455     -0.00000
      7       5.8946     -0.00000
      8       8.4898      0.00000
      9       9.8344      0.00000
     10       9.9885      0.00000
     11      10.4170      0.00000
     12      11.8713      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9702      1.00000
      2      -8.8900      1.00000
      3      -5.6030      1.00000
      4      -1.4742      1.00000
      5       3.1268     -0.00000
      6       5.5455     -0.00000
      7       5.8946     -0.00000
      8       8.4898      0.00000
      9       9.8344      0.00000
     10       9.9885      0.00000
     11      10.4170      0.00000
     12      11.8713      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9270      1.00000
      2      -7.8397      1.00000
      3      -4.5375      1.00000
      4      -0.4366      1.00000
      5       3.8916     -0.00000
      6       5.0820     -0.00000
      7       6.4917     -0.00000
      8       6.8174     -0.00000
      9       6.9369     -0.00000
     10       9.6001      0.00000
     11      10.6458      0.00000
     12      10.7310      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9270      1.00000
      2      -7.8397      1.00000
      3      -4.5375      1.00000
      4      -0.4366      1.00000
      5       3.8916     -0.00000
      6       5.0820     -0.00000
      7       6.4917     -0.00000
      8       6.8174     -0.00000
      9       6.9369     -0.00000
     10       9.6001      0.00000
     11      10.6458      0.00000
     12      10.7310      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9270      1.00000
      2      -7.8397      1.00000
      3      -4.5375      1.00000
      4      -0.4366      1.00000
      5       3.8916     -0.00000
      6       5.0820     -0.00000
      7       6.4917     -0.00000
      8       6.8174     -0.00000
      9       6.9369     -0.00000
     10       9.6001      0.00000
     11      10.6458      0.00000
     12      10.7310      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4631      1.00000
      2      -6.3658      1.00000
      3      -3.0572      1.00000
      4       0.8014      1.00000
      5       1.8677     -0.00055
      6       3.6818     -0.00000
      7       5.3930     -0.00000
      8       6.6685     -0.00000
      9       7.7087      0.00000
     10       7.9654      0.00000
     11       9.9049      0.00000
     12      10.0841      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4631      1.00000
      2      -6.3658      1.00000
      3      -3.0572      1.00000
      4       0.8014      1.00000
      5       1.8677     -0.00055
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      7       5.3930     -0.00000
      8       6.6685     -0.00000
      9       7.7087      0.00000
     10       7.9654      0.00000
     11       9.9049      0.00000
     12      10.0841      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4631      1.00000
      2      -6.3658      1.00000
      3      -3.0572      1.00000
      4       0.8014      1.00000
      5       1.8677     -0.00055
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      9       7.7087      0.00000
     10       7.9654      0.00000
     11       9.9049      0.00000
     12      10.0841      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5742      1.00000
      2      -4.4737      1.00000
      3      -1.7446      1.00000
      4      -0.9635      1.00000
      5       0.7508      1.00000
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      9       7.6279      0.00000
     10       9.1480      0.00000
     11       9.4040      0.00000
     12      11.0895      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5742      1.00000
      2      -4.4737      1.00000
      3      -1.7446      1.00000
      4      -0.9635      1.00000
      5       0.7508      1.00000
      6       2.9273     -0.00000
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      9       7.6279      0.00000
     10       9.1480      0.00000
     11       9.4040      0.00000
     12      11.0902      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5742      1.00000
      2      -4.4737      1.00000
      3      -1.7446      1.00000
      4      -0.9635      1.00000
      5       0.7508      1.00000
      6       2.9273     -0.00000
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      9       7.6279      0.00000
     10       9.1480      0.00000
     11       9.4040      0.00000
     12      11.0912      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2771      1.00000
      2      -4.2542      1.00000
      3      -2.4753      1.00000
      4      -1.8129      1.00000
      5       1.0851      1.00007
      6       1.5465      0.97631
      7       5.0397     -0.00000
      8       5.0954     -0.00000
      9       8.7312      0.00000
     10       8.8130      0.00000
     11       9.2362      0.00000
     12      10.9292      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2771      1.00000
      2      -4.2542      1.00000
      3      -2.4753      1.00000
      4      -1.8129      1.00000
      5       1.0851      1.00007
      6       1.5465      0.97630
      7       5.0397     -0.00000
      8       5.0954     -0.00000
      9       8.7312      0.00000
     10       8.8131      0.00000
     11       9.2362      0.00000
     12      10.9292      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2771      1.00000
      2      -4.2542      1.00000
      3      -2.4753      1.00000
      4      -1.8129      1.00000
      5       1.0851      1.00007
      6       1.5465      0.97630
      7       5.0397     -0.00000
      8       5.0954     -0.00000
      9       8.7312      0.00000
     10       8.8130      0.00000
     11       9.2362      0.00000
     12      10.9292      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1786      1.00000
      2      -9.0998      1.00000
      3      -5.8160      1.00000
      4      -1.6831      1.00000
      5       2.9526     -0.00000
      6       5.3830     -0.00000
      7       5.7296     -0.00000
      8       9.4458      0.00000
      9       9.8142      0.00000
     10      10.5700      0.00000
     11      10.5943      0.00000
     12      11.8517      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1786      1.00000
      2      -9.0998      1.00000
      3      -5.8160      1.00000
      4      -1.6831      1.00000
      5       2.9526     -0.00000
      6       5.3830     -0.00000
      7       5.7296     -0.00000
      8       9.4458      0.00000
      9       9.8142      0.00000
     10      10.5700      0.00000
     11      10.5943      0.00000
     12      11.8517      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1786      1.00000
      2      -9.0998      1.00000
      3      -5.8160      1.00000
      4      -1.6831      1.00000
      5       2.9526     -0.00000
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      8       9.4458      0.00000
      9       9.8142      0.00000
     10      10.5700      0.00000
     11      10.5943      0.00000
     12      11.8517      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
      6       5.9674     -0.00000
      7       6.3529     -0.00000
      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6033      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
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      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6033      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
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      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6033      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
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      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6033      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
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      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6033      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3446      1.00000
      2      -8.2602      1.00000
      3      -4.9638      1.00000
      4      -0.8494      1.00000
      5       3.6367     -0.00000
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      8       7.0936     -0.00000
      9       8.6527      0.00000
     10       8.9779      0.00000
     11      10.2896      0.00000
     12      10.6033      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
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      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
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      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
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      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
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      7       5.5056     -0.00000
      8       7.0773     -0.00000
      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
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      7       5.5056     -0.00000
      8       7.0773     -0.00000
      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0915      1.00000
      2      -6.9982      1.00000
      3      -3.6880      1.00000
      4       0.3667      1.00000
      5       3.3642     -0.00000
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      7       5.5056     -0.00000
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      9       7.4281      0.00000
     10       7.8398      0.00000
     11       8.5654      0.00000
     12       9.7892      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01617
      6       2.4520     -0.00000
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      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5582      0.00000
     11       8.7320      0.00000
     12       9.1378      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01617
      6       2.4520     -0.00000
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      9       7.2361     -0.00000
     10       8.5582      0.00000
     11       8.7320      0.00000
     12       9.1378      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01617
      6       2.4520     -0.00000
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      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5582      0.00000
     11       8.7320      0.00000
     12       9.1378      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01617
      6       2.4520     -0.00000
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      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5582      0.00000
     11       8.7320      0.00000
     12       9.1378      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01617
      6       2.4520     -0.00000
      7       5.3697     -0.00000
      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5582      0.00000
     11       8.7320      0.00000
     12       9.1378      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4158      1.00000
      2      -5.3136      1.00000
      3      -2.0388      1.00000
      4       0.1276      1.00000
      5       2.0476     -0.01617
      6       2.4520     -0.00000
      7       5.3697     -0.00000
      8       6.1283     -0.00000
      9       7.2361     -0.00000
     10       8.5582      0.00000
     11       8.7320      0.00000
     12       9.1378      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1819      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1819      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1820      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1820      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1820      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -3.2437      1.00000
      3      -2.8053      1.00000
      4      -0.7686      1.00000
      5       0.4045      1.00000
      6       2.6849     -0.00000
      7       4.1378     -0.00000
      8       6.2496     -0.00000
      9       6.7710     -0.00000
     10       8.1477      0.00000
     11       8.8153      0.00000
     12      10.1820      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3010      1.00000
      2      -7.2092      1.00000
      3      -3.9001      1.00000
      4       0.1765      1.00000
      5       4.3408     -0.00000
      6       5.3917     -0.00000
      7       5.8171     -0.00000
      8       7.0095     -0.00000
      9       7.1792     -0.00000
     10       7.3410      0.00000
     11       7.8523      0.00000
     12      10.3284      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3010      1.00000
      2      -7.2092      1.00000
      3      -3.9001      1.00000
      4       0.1765      1.00000
      5       4.3408     -0.00000
      6       5.3917     -0.00000
      7       5.8171     -0.00000
      8       7.0095     -0.00000
      9       7.1791     -0.00000
     10       7.3410      0.00000
     11       7.8523      0.00000
     12      10.3932      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3010      1.00000
      2      -7.2092      1.00000
      3      -3.9001      1.00000
      4       0.1765      1.00000
      5       4.3408     -0.00000
      6       5.3917     -0.00000
      7       5.8171     -0.00000
      8       7.0095     -0.00000
      9       7.1791     -0.00000
     10       7.3410      0.00000
     11       7.8523      0.00000
     12      10.3914      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4295      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8975     -0.00000
      9       6.6579     -0.00000
     10       7.3909      0.00000
     11       8.3372      0.00000
     12       8.5001      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4295      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8975     -0.00000
      9       6.6579     -0.00000
     10       7.3909      0.00000
     11       8.3372      0.00000
     12       8.5001      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4295      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8975     -0.00000
      9       6.6579     -0.00000
     10       7.3909      0.00000
     11       8.3372      0.00000
     12       8.5001      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4295      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8975     -0.00000
      9       6.6579     -0.00000
     10       7.3909      0.00000
     11       8.3372      0.00000
     12       8.5001      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4295      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8975     -0.00000
      9       6.6579     -0.00000
     10       7.3909      0.00000
     11       8.3372      0.00000
     12       8.5001      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8372      1.00000
      2      -5.7360      1.00000
      3      -2.4295      1.00000
      4       1.3876      1.02625
      5       2.4290     -0.00000
      6       4.1956     -0.00000
      7       4.4819     -0.00000
      8       5.8975     -0.00000
      9       6.6579     -0.00000
     10       7.3909      0.00000
     11       8.3372      0.00000
     12       8.5001      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3550      1.00000
      5       1.3292      1.01321
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3550      1.00000
      5       1.3292      1.01321
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3550      1.00000
      5       1.3292      1.01321
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3550      1.00000
      5       1.3292      1.01321
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3550      1.00000
      5       1.3292      1.01321
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9498      1.00000
      2      -3.8488      1.00000
      3      -1.1460      1.00000
      4      -0.3550      1.00000
      5       1.3292      1.01321
      6       3.2483     -0.00000
      7       4.0352     -0.00000
      8       4.6579     -0.00000
      9       6.0860     -0.00000
     10       7.4123      0.00000
     11       8.2586      0.00000
     12       8.9441      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6641      1.00000
      2      -3.6305      1.00000
      3      -1.8758      1.00000
      4      -1.1892      1.00000
      5       1.6483      0.68495
      6       2.0003     -0.02695
      7       3.8616     -0.00000
      8       5.5014     -0.00000
      9       5.7062     -0.00000
     10       6.0556     -0.00000
     11       8.7724      0.00000
     12       9.2663      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6641      1.00000
      2      -3.6305      1.00000
      3      -1.8758      1.00000
      4      -1.1892      1.00000
      5       1.6483      0.68494
      6       2.0003     -0.02695
      7       3.8616     -0.00000
      8       5.5014     -0.00000
      9       5.7062     -0.00000
     10       6.0556     -0.00000
     11       8.7724      0.00000
     12       9.2663      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6641      1.00000
      2      -3.6305      1.00000
      3      -1.8758      1.00000
      4      -1.1892      1.00000
      5       1.6483      0.68493
      6       2.0003     -0.02695
      7       3.8616     -0.00000
      8       5.5014     -0.00000
      9       5.7062     -0.00000
     10       6.0556     -0.00000
     11       8.7724      0.00000
     12       9.2663      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1619      1.00000
      2      -4.0573      1.00000
      3      -0.8431      1.00000
      4       1.1401      1.00032
      5       1.5156      1.01064
      6       2.9704     -0.00000
      7       3.5704     -0.00000
      8       3.8855     -0.00000
      9       6.4886     -0.00000
     10       6.8503     -0.00000
     11       7.3590      0.00000
     12       9.6930      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1619      1.00000
      2      -4.0573      1.00000
      3      -0.8431      1.00000
      4       1.1401      1.00032
      5       1.5156      1.01064
      6       2.9704     -0.00000
      7       3.5704     -0.00000
      8       3.8855     -0.00000
      9       6.4886     -0.00000
     10       6.8503     -0.00000
     11       7.3590      0.00000
     12       9.6930      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1619      1.00000
      2      -4.0573      1.00000
      3      -0.8431      1.00000
      4       1.1401      1.00032
      5       1.5156      1.01064
      6       2.9704     -0.00000
      7       3.5704     -0.00000
      8       3.8855     -0.00000
      9       6.4886     -0.00000
     10       6.8503     -0.00000
     11       7.3590      0.00000
     12       9.6930      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5873      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6119      0.81516
      7       3.1802     -0.00000
      8       4.1669     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5873      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6119      0.81515
      7       3.1802     -0.00000
      8       4.1669     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5873      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6119      0.81514
      7       3.1802     -0.00000
      8       4.1669     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5873      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6119      0.81516
      7       3.1802     -0.00000
      8       4.1669     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5873      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6119      0.81515
      7       3.1802     -0.00000
      8       4.1669     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0682      1.00000
      2      -2.0087      1.00000
      3      -1.5873      1.00000
      4       0.3786      1.00000
      5       0.7856      1.00000
      6       1.6119      0.81515
      7       3.1802     -0.00000
      8       4.1669     -0.00000
      9       5.3297     -0.00000
     10       6.3152     -0.00000
     11       7.4548      0.00000
     12       8.9708      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8160      1.00000
      2      -1.8160      1.00000
      3      -1.7431      1.00000
      4      -0.3326      1.00000
      5       0.6094      1.00000
      6       0.6094      1.00000
      7       3.7274     -0.00000
      8       3.7274     -0.00000
      9       4.2509     -0.00000
     10       7.2775     -0.00000
     11       7.2775     -0.00000
     12       7.3485      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
  8.112  13.849   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.849  23.637   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879   0.000  -0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.008  -0.013  -0.000   5.474   0.000  -0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.112  13.849  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.849  23.637  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
116.250 -62.096  -0.000   0.025   0.000  -0.000  -0.041  -0.000
-62.096  33.170   0.000  -0.023  -0.000   0.000   0.023   0.000
 -0.000   0.000   2.116   0.000  -0.000  -0.328  -0.000   0.000
  0.025  -0.023   0.000   1.732  -0.000  -0.000  -0.266   0.000
  0.000  -0.000  -0.000  -0.000   2.116   0.000   0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.041   0.023  -0.000  -0.266   0.000   0.000   0.041  -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   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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      0.0011: real time      0.0011
    FORHF :  cpu time    128.5599: real time    129.3681
    FORNL :  cpu time      0.2821: real time      0.2853
    FORCOR:  cpu time      1.7727: real time      1.7816
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.549E-05 -.334E-05 0.121E+03   -.923E-13 -.547E-13 -.119E+03   -.573E-05 0.351E-05 -.142E+01
   -.103E-06 0.678E-07 0.300E-05   0.132E-12 0.829E-13 0.000E+00   -.230E-07 -.102E-06 0.124E-05
   -.513E-05 -.528E-05 -.121E+03   -.450E-13 -.287E-13 0.119E+03   0.540E-05 0.536E-05 0.142E+01
 -----------------------------------------------------------------------------------------------
   0.205E-05 -.799E-05 0.369E-04   -.554E-14 -.486E-15 0.000E+00   -.347E-06 0.876E-05 -.183E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.032691
      2.85746      1.64976      2.33311         0.000000      0.000000     -0.000056
      0.00000      0.00000      4.66621         0.000000      0.000000     -0.032635
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.000019


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07690705 eV

  energy  without entropy=       -8.07802815  energy(sigma->0) =       -8.07728075
 


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


    POTLOK:  cpu time      1.7754: real time      1.7844


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.514E-04   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.9270: real time     34.0112
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.7762: real time      1.7857
    EDDIAG:  cpu time    226.4127: real time    228.0031
    CHARGE:  cpu time      0.1442: real time      0.1453
 writing wavefunctions
     LOOP+:  cpu time   5883.1079: real time   6772.0013


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


    POTLOK:  cpu time      0.5522: real time      0.5562
    SETDIJ:  cpu time      1.2227: real time      1.2275
    TRIAL :  cpu time    226.0368: real time    227.6046
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1444: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    227.9648: real time    229.5433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2502205E-04  (-0.2277380E-04)
 number of electron       9.0000000 magnetization      -0.0000102
 augmentation part       -0.0019085 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.25895186
  -Hartree energ DENC   =      -328.34602617
  -exchange      EXHF   =        19.71046058
  -V(xc)+E(xc)   XCENC  =       -50.24042664
  PAW double counting   =     62191.21488005   -62130.64233977
  entropy T*S    EENTRO =         0.00112557
  eigenvalues    EBANDS =       -32.25944625
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07692213 eV

  energy without entropy =       -8.07804771  energy(sigma->0) =       -8.07729732
  exchange ACFDT corr.  =        -0.00164748  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5529: real time      0.5569
    SETDIJ:  cpu time      1.2234: real time      1.2282
    TRIAL :  cpu time    226.3625: real time    227.9292
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1438: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    228.2861: real time    229.8629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857881E-04  (-0.1706985E-04)
 number of electron       9.0000000 magnetization      -0.0000100
 augmentation part       -0.0019138 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.25895186
  -Hartree energ DENC   =      -328.36950120
  -exchange      EXHF   =        19.71073441
  -V(xc)+E(xc)   XCENC  =       -50.24033807
  PAW double counting   =     62182.14971106   -62121.57716628
  entropy T*S    EENTRO =         0.00112339
  eigenvalues    EBANDS =       -32.23635428
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07694071 eV

  energy without entropy =       -8.07806410  energy(sigma->0) =       -8.07731518
  exchange ACFDT corr.  =        -0.00164711  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5517: real time      0.5557
    SETDIJ:  cpu time      1.2198: real time      1.2246
    TRIAL :  cpu time    226.7909: real time    228.3614
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1434: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    228.7095: real time    230.2899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312214E-04  (-0.9181262E-05)
 number of electron       9.0000000 magnetization      -0.0000099
 augmentation part       -0.0019194 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.25895186
  -Hartree energ DENC   =      -328.39240066
  -exchange      EXHF   =        19.71102917
  -V(xc)+E(xc)   XCENC  =       -50.24024445
  PAW double counting   =     62169.03992474   -62108.46735423
  entropy T*S    EENTRO =         0.00112273
  eigenvalues    EBANDS =       -32.21387986
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07695383 eV

  energy without entropy =       -8.07807656  energy(sigma->0) =       -8.07732808
  exchange ACFDT corr.  =        -0.00164675  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5529: real time      0.5569
    SETDIJ:  cpu time      1.2180: real time      1.2229
    TRIAL :  cpu time    226.7240: real time    228.3074
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    226.3181: real time    227.8956
    CHARGE:  cpu time      0.1445: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    454.9616: real time    458.1326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7213304E-05  (-0.5051649E-05)
 number of electron       9.0000000 magnetization      -0.0000097
 augmentation part       -0.0019251 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.25895186
  -Hartree energ DENC   =      -328.40333057
  -exchange      EXHF   =        19.71128781
  -V(xc)+E(xc)   XCENC  =       -50.24018834
  PAW double counting   =     62154.83098782   -62094.25841692
  entropy T*S    EENTRO =         0.00112345
  eigenvalues    EBANDS =       -32.20320105
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07696105 eV

  energy without entropy =       -8.07808450  energy(sigma->0) =       -8.07733553
  exchange ACFDT corr.  =        -0.00164660  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7688


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1912       2 -71.1243       3 -71.1939
 
 
 
 E-fermi :   1.6934     XC(G=0):  -4.3896     alpha+bet : -7.1006

 Fermi energy:         1.6933915609

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8042      1.00000
      2      -9.7288      1.00000
      3      -6.4517      1.00000
      4      -2.3065      1.00000
      5       2.4228     -0.00000
      6       4.8732     -0.00000
      7       5.2223     -0.00000
      8       9.1409      0.00000
      9       9.4105      0.00000
     10      14.9755      0.00000
     11      14.9764      0.00000
     12      15.1022      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5958      1.00000
      2      -9.5193      1.00000
      3      -6.2392      1.00000
      4      -2.0986      1.00000
      5       2.6009     -0.00000
      6       5.0443     -0.00000
      7       5.3920     -0.00000
      8       9.2815      0.00000
      9       9.5680      0.00000
     10      12.1090      0.00000
     11      13.3141      0.00000
     12      13.5907      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.5958      1.00000
      2      -9.5193      1.00000
      3      -6.2392      1.00000
      4      -2.0986      1.00000
      5       2.6009     -0.00000
      6       5.0443     -0.00000
      7       5.3920     -0.00000
      8       9.2815      0.00000
      9       9.5680      0.00000
     10      12.1090      0.00000
     11      13.3141      0.00000
     12      13.5907      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.5958      1.00000
      2      -9.5193      1.00000
      3      -6.2392      1.00000
      4      -2.0986      1.00000
      5       2.6009     -0.00000
      6       5.0443     -0.00000
      7       5.3920     -0.00000
      8       9.2815      0.00000
      9       9.5680      0.00000
     10      12.1090      0.00000
     11      13.3141      0.00000
     12      13.5907      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9706      1.00000
      2      -8.8903      1.00000
      3      -5.6008      1.00000
      4      -1.4728      1.00000
      5       3.1284     -0.00000
      6       5.5447     -0.00000
      7       5.8941     -0.00000
      8       8.4890      0.00000
      9       9.8330      0.00000
     10       9.9845      0.00000
     11      10.4245      0.00000
     12      11.8709      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9706      1.00000
      2      -8.8903      1.00000
      3      -5.6008      1.00000
      4      -1.4728      1.00000
      5       3.1284     -0.00000
      6       5.5447     -0.00000
      7       5.8941     -0.00000
      8       8.4890      0.00000
      9       9.8330      0.00000
     10       9.9845      0.00000
     11      10.4245      0.00000
     12      11.8709      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9706      1.00000
      2      -8.8903      1.00000
      3      -5.6008      1.00000
      4      -1.4728      1.00000
      5       3.1284     -0.00000
      6       5.5447     -0.00000
      7       5.8941     -0.00000
      8       8.4890      0.00000
      9       9.8330      0.00000
     10       9.9845      0.00000
     11      10.4245      0.00000
     12      11.8709      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9275      1.00000
      2      -7.8400      1.00000
      3      -4.5353      1.00000
      4      -0.4352      1.00000
      5       3.8927     -0.00000
      6       5.0813     -0.00000
      7       6.4900     -0.00000
      8       6.8096     -0.00000
      9       6.9462     -0.00000
     10       9.6021      0.00000
     11      10.6469      0.00000
     12      10.7306      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9275      1.00000
      2      -7.8400      1.00000
      3      -4.5353      1.00000
      4      -0.4352      1.00000
      5       3.8927     -0.00000
      6       5.0813     -0.00000
      7       6.4900     -0.00000
      8       6.8096     -0.00000
      9       6.9462     -0.00000
     10       9.6021      0.00000
     11      10.6469      0.00000
     12      10.7306      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9275      1.00000
      2      -7.8400      1.00000
      3      -4.5353      1.00000
      4      -0.4352      1.00000
      5       3.8927     -0.00000
      6       5.0813     -0.00000
      7       6.4900     -0.00000
      8       6.8096     -0.00000
      9       6.9462     -0.00000
     10       9.6021      0.00000
     11      10.6469      0.00000
     12      10.7306      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4636      1.00000
      2      -6.3661      1.00000
      3      -3.0550      1.00000
      4       0.8018      1.00000
      5       1.8681     -0.00366
      6       3.6815     -0.00000
      7       5.3941     -0.00000
      8       6.6708     -0.00000
      9       7.7084      0.00000
     10       7.9662      0.00000
     11       9.9045      0.00000
     12      10.0850      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4636      1.00000
      2      -6.3661      1.00000
      3      -3.0550      1.00000
      4       0.8018      1.00000
      5       1.8681     -0.00366
      6       3.6815     -0.00000
      7       5.3941     -0.00000
      8       6.6708     -0.00000
      9       7.7084      0.00000
     10       7.9662      0.00000
     11       9.9045      0.00000
     12      10.0850      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4636      1.00000
      2      -6.3661      1.00000
      3      -3.0550      1.00000
      4       0.8018      1.00000
      5       1.8681     -0.00366
      6       3.6815     -0.00000
      7       5.3941     -0.00000
      8       6.6708     -0.00000
      9       7.7084      0.00000
     10       7.9662      0.00000
     11       9.9045      0.00000
     12      10.0850      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5747      1.00000
      2      -4.4740      1.00000
      3      -1.7444      1.00000
      4      -0.9626      1.00000
      5       0.7507      1.00000
      6       2.9286     -0.00000
      7       3.9458     -0.00000
      8       6.7683     -0.00000
      9       7.6292      0.00000
     10       9.1478      0.00000
     11       9.4036      0.00000
     12      11.0907      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5747      1.00000
      2      -4.4740      1.00000
      3      -1.7444      1.00000
      4      -0.9626      1.00000
      5       0.7507      1.00000
      6       2.9286     -0.00000
      7       3.9458     -0.00000
      8       6.7683     -0.00000
      9       7.6292      0.00000
     10       9.1478      0.00000
     11       9.4036      0.00000
     12      11.0911      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5747      1.00000
      2      -4.4740      1.00000
      3      -1.7444      1.00000
      4      -0.9626      1.00000
      5       0.7507      1.00000
      6       2.9286     -0.00000
      7       3.9458     -0.00000
      8       6.7683     -0.00000
      9       7.6292      0.00000
     10       9.1478      0.00000
     11       9.4036      0.00000
     12      11.0911      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2775      1.00000
      2      -4.2551      1.00000
      3      -2.4757      1.00000
      4      -1.8134      1.00000
      5       1.0867      1.00008
      6       1.5495      0.96999
      7       5.0407     -0.00000
      8       5.0971     -0.00000
      9       8.7332      0.00000
     10       8.8140      0.00000
     11       9.2358      0.00000
     12      10.9287      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2775      1.00000
      2      -4.2551      1.00000
      3      -2.4757      1.00000
      4      -1.8134      1.00000
      5       1.0867      1.00008
      6       1.5495      0.96999
      7       5.0407     -0.00000
      8       5.0971     -0.00000
      9       8.7332      0.00000
     10       8.8141      0.00000
     11       9.2358      0.00000
     12      10.9287      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2775      1.00000
      2      -4.2551      1.00000
      3      -2.4757      1.00000
      4      -1.8134      1.00000
      5       1.0867      1.00008
      6       1.5495      0.96999
      7       5.0407     -0.00000
      8       5.0971     -0.00000
      9       8.7332      0.00000
     10       8.8140      0.00000
     11       9.2358      0.00000
     12      10.9287      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1791      1.00000
      2      -9.1001      1.00000
      3      -5.8138      1.00000
      4      -1.6816      1.00000
      5       2.9543     -0.00000
      6       5.3823     -0.00000
      7       5.7291     -0.00000
      8       9.4457      0.00000
      9       9.8117      0.00000
     10      10.5724      0.00000
     11      10.5958      0.00000
     12      11.8513      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1791      1.00000
      2      -9.1001      1.00000
      3      -5.8138      1.00000
      4      -1.6816      1.00000
      5       2.9543     -0.00000
      6       5.3823     -0.00000
      7       5.7291     -0.00000
      8       9.4457      0.00000
      9       9.8117      0.00000
     10      10.5724      0.00000
     11      10.5958      0.00000
     12      11.8513      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1791      1.00000
      2      -9.1001      1.00000
      3      -5.8138      1.00000
      4      -1.6816      1.00000
      5       2.9543     -0.00000
      6       5.3823     -0.00000
      7       5.7291     -0.00000
      8       9.4457      0.00000
      9       9.8117      0.00000
     10      10.5724      0.00000
     11      10.5958      0.00000
     12      11.8513      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6382     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5988      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6382     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5988      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6382     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5988      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6382     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5988      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6382     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5988      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6382     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5988      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01575
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5579      0.00000
     11       8.7232      0.00000
     12       9.1428      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01575
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5579      0.00000
     11       8.7232      0.00000
     12       9.1428      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01575
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5579      0.00000
     11       8.7232      0.00000
     12       9.1428      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01575
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5579      0.00000
     11       8.7232      0.00000
     12       9.1428      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01575
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5579      0.00000
     11       8.7232      0.00000
     12       9.1428      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01575
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5579      0.00000
     11       8.7232      0.00000
     12       9.1428      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1832      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1832      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1832      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1832      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1832      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1832      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3015      1.00000
      2      -7.2095      1.00000
      3      -3.8979      1.00000
      4       0.1778      1.00000
      5       4.3417     -0.00000
      6       5.3911     -0.00000
      7       5.8161     -0.00000
      8       7.0035     -0.00000
      9       7.1849      0.00000
     10       7.3412      0.00000
     11       7.8533      0.00000
     12      10.3966      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3015      1.00000
      2      -7.2095      1.00000
      3      -3.8979      1.00000
      4       0.1778      1.00000
      5       4.3417     -0.00000
      6       5.3911     -0.00000
      7       5.8161     -0.00000
      8       7.0035     -0.00000
      9       7.1849      0.00000
     10       7.3412      0.00000
     11       7.8533      0.00000
     12      10.3970      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3015      1.00000
      2      -7.2095      1.00000
      3      -3.8979      1.00000
      4       0.1778      1.00000
      5       4.3417     -0.00000
      6       5.3911     -0.00000
      7       5.8161     -0.00000
      8       7.0035     -0.00000
      9       7.1849      0.00000
     10       7.3412      0.00000
     11       7.8533      0.00000
     12      10.3973      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5018      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5018      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5018      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5018      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5018      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5018      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3291      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3291      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3291      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3291      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3291      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3291      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6645      1.00000
      2      -3.6314      1.00000
      3      -1.8762      1.00000
      4      -1.1897      1.00000
      5       1.6497      0.68418
      6       2.0029     -0.02604
      7       3.8612     -0.00000
      8       5.5018     -0.00000
      9       5.7073     -0.00000
     10       6.0565     -0.00000
     11       8.7748      0.00000
     12       9.2688      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6645      1.00000
      2      -3.6314      1.00000
      3      -1.8762      1.00000
      4      -1.1897      1.00000
      5       1.6497      0.68418
      6       2.0029     -0.02604
      7       3.8612     -0.00000
      8       5.5018     -0.00000
      9       5.7073     -0.00000
     10       6.0565     -0.00000
     11       8.7748      0.00000
     12       9.2688      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6645      1.00000
      2      -3.6314      1.00000
      3      -1.8762      1.00000
      4      -1.1897      1.00000
      5       1.6497      0.68419
      6       2.0029     -0.02604
      7       3.8612     -0.00000
      8       5.5018     -0.00000
      9       5.7073     -0.00000
     10       6.0565     -0.00000
     11       8.7748      0.00000
     12       9.2688      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1625      1.00000
      2      -4.0577      1.00000
      3      -0.8411      1.00000
      4       1.1395      1.00030
      5       1.5147      1.01243
      6       2.9698     -0.00000
      7       3.5719     -0.00000
      8       3.8854     -0.00000
      9       6.4906     -0.00000
     10       6.8529     -0.00000
     11       7.3613      0.00000
     12       9.6855      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1625      1.00000
      2      -4.0577      1.00000
      3      -0.8411      1.00000
      4       1.1395      1.00030
      5       1.5147      1.01243
      6       2.9698     -0.00000
      7       3.5719     -0.00000
      8       3.8854     -0.00000
      9       6.4906     -0.00000
     10       6.8529     -0.00000
     11       7.3613      0.00000
     12       9.6855      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1625      1.00000
      2      -4.0577      1.00000
      3      -0.8411      1.00000
      4       1.1395      1.00030
      5       1.5147      1.01243
      6       2.9698     -0.00000
      7       3.5719     -0.00000
      8       3.8854     -0.00000
      9       6.4906     -0.00000
     10       6.8529     -0.00000
     11       7.3613      0.00000
     12       9.6855      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81686
      7       3.1806     -0.00000
      8       4.1687     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81687
      7       3.1806     -0.00000
      8       4.1687     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81687
      7       3.1806     -0.00000
      8       4.1686     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81686
      7       3.1806     -0.00000
      8       4.1687     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81687
      7       3.1806     -0.00000
      8       4.1687     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81687
      7       3.1806     -0.00000
      8       4.1686     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8171      1.00000
      2      -1.8158      1.00000
      3      -1.7442      1.00000
      4      -0.3330      1.00000
      5       0.6085      1.00000
      6       0.6092      1.00000
      7       3.7289     -0.00000
      8       3.7293     -0.00000
      9       4.2540     -0.00000
     10       7.2789      0.00000
     11       7.2789      0.00000
     12       7.3504      0.00000
 Fermi energy:         1.6933915609

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8042      1.00000
      2      -9.7288      1.00000
      3      -6.4517      1.00000
      4      -2.3065      1.00000
      5       2.4228     -0.00000
      6       4.8732     -0.00000
      7       5.2223     -0.00000
      8       9.1409      0.00000
      9       9.4105      0.00000
     10      14.9755      0.00000
     11      14.9759      0.00000
     12      15.1022      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5958      1.00000
      2      -9.5193      1.00000
      3      -6.2392      1.00000
      4      -2.0986      1.00000
      5       2.6008     -0.00000
      6       5.0443     -0.00000
      7       5.3920     -0.00000
      8       9.2814      0.00000
      9       9.5680      0.00000
     10      12.1090      0.00000
     11      13.3141      0.00000
     12      13.5907      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.5958      1.00000
      2      -9.5193      1.00000
      3      -6.2392      1.00000
      4      -2.0986      1.00000
      5       2.6008     -0.00000
      6       5.0443     -0.00000
      7       5.3920     -0.00000
      8       9.2814      0.00000
      9       9.5680      0.00000
     10      12.1090      0.00000
     11      13.3141      0.00000
     12      13.5907      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.5958      1.00000
      2      -9.5193      1.00000
      3      -6.2392      1.00000
      4      -2.0986      1.00000
      5       2.6008     -0.00000
      6       5.0443     -0.00000
      7       5.3920     -0.00000
      8       9.2814      0.00000
      9       9.5680      0.00000
     10      12.1090      0.00000
     11      13.3141      0.00000
     12      13.5907      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9706      1.00000
      2      -8.8903      1.00000
      3      -5.6008      1.00000
      4      -1.4728      1.00000
      5       3.1284     -0.00000
      6       5.5447     -0.00000
      7       5.8941     -0.00000
      8       8.4890      0.00000
      9       9.8329      0.00000
     10       9.9845      0.00000
     11      10.4245      0.00000
     12      11.8709      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9706      1.00000
      2      -8.8903      1.00000
      3      -5.6008      1.00000
      4      -1.4728      1.00000
      5       3.1284     -0.00000
      6       5.5447     -0.00000
      7       5.8941     -0.00000
      8       8.4890      0.00000
      9       9.8330      0.00000
     10       9.9845      0.00000
     11      10.4245      0.00000
     12      11.8709      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9706      1.00000
      2      -8.8903      1.00000
      3      -5.6008      1.00000
      4      -1.4728      1.00000
      5       3.1284     -0.00000
      6       5.5447     -0.00000
      7       5.8941     -0.00000
      8       8.4890      0.00000
      9       9.8330      0.00000
     10       9.9845      0.00000
     11      10.4245      0.00000
     12      11.8709      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9275      1.00000
      2      -7.8400      1.00000
      3      -4.5353      1.00000
      4      -0.4352      1.00000
      5       3.8927     -0.00000
      6       5.0813     -0.00000
      7       6.4900     -0.00000
      8       6.8096     -0.00000
      9       6.9462     -0.00000
     10       9.6021      0.00000
     11      10.6469      0.00000
     12      10.7306      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9275      1.00000
      2      -7.8400      1.00000
      3      -4.5353      1.00000
      4      -0.4352      1.00000
      5       3.8927     -0.00000
      6       5.0813     -0.00000
      7       6.4900     -0.00000
      8       6.8096     -0.00000
      9       6.9462     -0.00000
     10       9.6021      0.00000
     11      10.6469      0.00000
     12      10.7306      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9275      1.00000
      2      -7.8400      1.00000
      3      -4.5353      1.00000
      4      -0.4352      1.00000
      5       3.8927     -0.00000
      6       5.0813     -0.00000
      7       6.4900     -0.00000
      8       6.8096     -0.00000
      9       6.9462     -0.00000
     10       9.6021      0.00000
     11      10.6469      0.00000
     12      10.7306      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4636      1.00000
      2      -6.3661      1.00000
      3      -3.0550      1.00000
      4       0.8018      1.00000
      5       1.8681     -0.00365
      6       3.6815     -0.00000
      7       5.3941     -0.00000
      8       6.6708     -0.00000
      9       7.7084      0.00000
     10       7.9662      0.00000
     11       9.9045      0.00000
     12      10.0850      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4636      1.00000
      2      -6.3661      1.00000
      3      -3.0550      1.00000
      4       0.8018      1.00000
      5       1.8681     -0.00365
      6       3.6815     -0.00000
      7       5.3941     -0.00000
      8       6.6708     -0.00000
      9       7.7084      0.00000
     10       7.9662      0.00000
     11       9.9045      0.00000
     12      10.0850      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4636      1.00000
      2      -6.3661      1.00000
      3      -3.0550      1.00000
      4       0.8018      1.00000
      5       1.8681     -0.00365
      6       3.6815     -0.00000
      7       5.3941     -0.00000
      8       6.6708     -0.00000
      9       7.7084      0.00000
     10       7.9662      0.00000
     11       9.9045      0.00000
     12      10.0850      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5747      1.00000
      2      -4.4740      1.00000
      3      -1.7444      1.00000
      4      -0.9626      1.00000
      5       0.7507      1.00000
      6       2.9286     -0.00000
      7       3.9458     -0.00000
      8       6.7683     -0.00000
      9       7.6292      0.00000
     10       9.1478      0.00000
     11       9.4036      0.00000
     12      11.0878      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5747      1.00000
      2      -4.4740      1.00000
      3      -1.7444      1.00000
      4      -0.9626      1.00000
      5       0.7507      1.00000
      6       2.9286     -0.00000
      7       3.9458     -0.00000
      8       6.7683     -0.00000
      9       7.6292      0.00000
     10       9.1478      0.00000
     11       9.4036      0.00000
     12      11.0890      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5747      1.00000
      2      -4.4740      1.00000
      3      -1.7444      1.00000
      4      -0.9626      1.00000
      5       0.7507      1.00000
      6       2.9286     -0.00000
      7       3.9458     -0.00000
      8       6.7683     -0.00000
      9       7.6292      0.00000
     10       9.1478      0.00000
     11       9.4036      0.00000
     12      11.0905      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2775      1.00000
      2      -4.2551      1.00000
      3      -2.4757      1.00000
      4      -1.8135      1.00000
      5       1.0867      1.00007
      6       1.5495      0.97000
      7       5.0407     -0.00000
      8       5.0971     -0.00000
      9       8.7332      0.00000
     10       8.8140      0.00000
     11       9.2358      0.00000
     12      10.9287      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2775      1.00000
      2      -4.2551      1.00000
      3      -2.4757      1.00000
      4      -1.8135      1.00000
      5       1.0867      1.00007
      6       1.5495      0.97000
      7       5.0407     -0.00000
      8       5.0971     -0.00000
      9       8.7332      0.00000
     10       8.8141      0.00000
     11       9.2358      0.00000
     12      10.9287      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2775      1.00000
      2      -4.2551      1.00000
      3      -2.4757      1.00000
      4      -1.8135      1.00000
      5       1.0867      1.00007
      6       1.5495      0.97000
      7       5.0407     -0.00000
      8       5.0971     -0.00000
      9       8.7332      0.00000
     10       8.8140      0.00000
     11       9.2358      0.00000
     12      10.9287      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1791      1.00000
      2      -9.1001      1.00000
      3      -5.8138      1.00000
      4      -1.6816      1.00000
      5       2.9543     -0.00000
      6       5.3823     -0.00000
      7       5.7291     -0.00000
      8       9.4457      0.00000
      9       9.8117      0.00000
     10      10.5724      0.00000
     11      10.5958      0.00000
     12      11.8513      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1791      1.00000
      2      -9.1001      1.00000
      3      -5.8138      1.00000
      4      -1.6816      1.00000
      5       2.9543     -0.00000
      6       5.3823     -0.00000
      7       5.7291     -0.00000
      8       9.4457      0.00000
      9       9.8117      0.00000
     10      10.5724      0.00000
     11      10.5958      0.00000
     12      11.8513      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1791      1.00000
      2      -9.1001      1.00000
      3      -5.8138      1.00000
      4      -1.6816      1.00000
      5       2.9543     -0.00000
      6       5.3823     -0.00000
      7       5.7291     -0.00000
      8       9.4457      0.00000
      9       9.8117      0.00000
     10      10.5724      0.00000
     11      10.5958      0.00000
     12      11.8513      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6381     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5989      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6381     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5989      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6381     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5989      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6381     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5989      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6381     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5989      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3450      1.00000
      2      -8.2605      1.00000
      3      -4.9616      1.00000
      4      -0.8479      1.00000
      5       3.6381     -0.00000
      6       5.9660     -0.00000
      7       6.3521     -0.00000
      8       7.0946     -0.00000
      9       8.6525      0.00000
     10       8.9773      0.00000
     11      10.2918      0.00000
     12      10.5989      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -6.9986      1.00000
      3      -3.6858      1.00000
      4       0.3679      1.00000
      5       3.3638     -0.00000
      6       4.7836     -0.00000
      7       5.5057     -0.00000
      8       7.0762     -0.00000
      9       7.4257      0.00000
     10       7.8437      0.00000
     11       8.5672      0.00000
     12       9.7894      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01576
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5580      0.00000
     11       8.7222      0.00000
     12       9.1421      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01576
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5580      0.00000
     11       8.7222      0.00000
     12       9.1421      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01576
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5580      0.00000
     11       8.7222      0.00000
     12       9.1421      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01576
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5580      0.00000
     11       8.7222      0.00000
     12       9.1421      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01576
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5580      0.00000
     11       8.7222      0.00000
     12       9.1421      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4164      1.00000
      2      -5.3140      1.00000
      3      -2.0367      1.00000
      4       0.1267      1.00000
      5       2.0480     -0.01576
      6       2.4528     -0.00000
      7       5.3719     -0.00000
      8       6.1294     -0.00000
      9       7.2358      0.00000
     10       8.5580      0.00000
     11       8.7222      0.00000
     12       9.1421      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1830      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1831      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1831      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1831      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1831      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3158      1.00000
      2      -3.2442      1.00000
      3      -2.8059      1.00000
      4      -0.7690      1.00000
      5       0.4065      1.00000
      6       2.6871     -0.00000
      7       4.1394     -0.00000
      8       6.2506     -0.00000
      9       6.7710     -0.00000
     10       8.1480      0.00000
     11       8.8162      0.00000
     12      10.1832      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3015      1.00000
      2      -7.2095      1.00000
      3      -3.8979      1.00000
      4       0.1778      1.00000
      5       4.3417     -0.00000
      6       5.3911     -0.00000
      7       5.8161     -0.00000
      8       7.0035     -0.00000
      9       7.1849      0.00000
     10       7.3412      0.00000
     11       7.8533      0.00000
     12      10.3268      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3015      1.00000
      2      -7.2095      1.00000
      3      -3.8979      1.00000
      4       0.1778      1.00000
      5       4.3417     -0.00000
      6       5.3911     -0.00000
      7       5.8161     -0.00000
      8       7.0035     -0.00000
      9       7.1849      0.00000
     10       7.3412      0.00000
     11       7.8533      0.00000
     12      10.3956      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3015      1.00000
      2      -7.2095      1.00000
      3      -3.8979      1.00000
      4       0.1778      1.00000
      5       4.3417     -0.00000
      6       5.3911     -0.00000
      7       5.8161     -0.00000
      8       7.0035     -0.00000
      9       7.1849      0.00000
     10       7.3412      0.00000
     11       7.8533      0.00000
     12      10.3937      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5017      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5017      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5017      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5017      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5017      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8377      1.00000
      2      -5.7363      1.00000
      3      -2.4273      1.00000
      4       1.3879      1.02605
      5       2.4291     -0.00000
      6       4.1952     -0.00000
      7       4.4817     -0.00000
      8       5.8976     -0.00000
      9       6.6585     -0.00000
     10       7.3927      0.00000
     11       8.3371      0.00000
     12       8.5017      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3290      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9467      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3290      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3290      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3290      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3290      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9504      1.00000
      2      -3.8492      1.00000
      3      -1.1458      1.00000
      4      -0.3541      1.00000
      5       1.3290      1.01333
      6       3.2485     -0.00000
      7       4.0364     -0.00000
      8       4.6592     -0.00000
      9       6.0860     -0.00000
     10       7.4140      0.00000
     11       8.2600      0.00000
     12       8.9468      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6645      1.00000
      2      -3.6314      1.00000
      3      -1.8762      1.00000
      4      -1.1897      1.00000
      5       1.6497      0.68429
      6       2.0029     -0.02604
      7       3.8612     -0.00000
      8       5.5018     -0.00000
      9       5.7073     -0.00000
     10       6.0565     -0.00000
     11       8.7748      0.00000
     12       9.2688      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6645      1.00000
      2      -3.6314      1.00000
      3      -1.8762      1.00000
      4      -1.1897      1.00000
      5       1.6497      0.68429
      6       2.0029     -0.02604
      7       3.8612     -0.00000
      8       5.5018     -0.00000
      9       5.7073     -0.00000
     10       6.0565     -0.00000
     11       8.7748      0.00000
     12       9.2688      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6645      1.00000
      2      -3.6314      1.00000
      3      -1.8762      1.00000
      4      -1.1897      1.00000
      5       1.6497      0.68428
      6       2.0029     -0.02604
      7       3.8612     -0.00000
      8       5.5018     -0.00000
      9       5.7073     -0.00000
     10       6.0565     -0.00000
     11       8.7748      0.00000
     12       9.2688      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1625      1.00000
      2      -4.0577      1.00000
      3      -0.8411      1.00000
      4       1.1395      1.00030
      5       1.5147      1.01243
      6       2.9698     -0.00000
      7       3.5719     -0.00000
      8       3.8854     -0.00000
      9       6.4906     -0.00000
     10       6.8529     -0.00000
     11       7.3613      0.00000
     12       9.6856      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1625      1.00000
      2      -4.0577      1.00000
      3      -0.8411      1.00000
      4       1.1395      1.00030
      5       1.5147      1.01243
      6       2.9698     -0.00000
      7       3.5719     -0.00000
      8       3.8854     -0.00000
      9       6.4906     -0.00000
     10       6.8529     -0.00000
     11       7.3613      0.00000
     12       9.6856      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1625      1.00000
      2      -4.0577      1.00000
      3      -0.8411      1.00000
      4       1.1395      1.00030
      5       1.5147      1.01243
      6       2.9698     -0.00000
      7       3.5719     -0.00000
      8       3.8854     -0.00000
      9       6.4906     -0.00000
     10       6.8529     -0.00000
     11       7.3613      0.00000
     12       9.6856      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81693
      7       3.1806     -0.00000
      8       4.1686     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81693
      7       3.1806     -0.00000
      8       4.1686     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81692
      7       3.1806     -0.00000
      8       4.1686     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81693
      7       3.1806     -0.00000
      8       4.1686     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81693
      7       3.1806     -0.00000
      8       4.1686     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0688      1.00000
      2      -2.0091      1.00000
      3      -1.5878      1.00000
      4       0.3783      1.00000
      5       0.7854      1.00000
      6       1.6128      0.81693
      7       3.1806     -0.00000
      8       4.1686     -0.00000
      9       5.3312     -0.00000
     10       6.3175     -0.00000
     11       7.4565      0.00000
     12       8.9730      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8171      1.00000
      2      -1.8158      1.00000
      3      -1.7442      1.00000
      4      -0.3330      1.00000
      5       0.6085      1.00000
      6       0.6092      1.00000
      7       3.7289     -0.00000
      8       3.7293     -0.00000
      9       4.2540     -0.00000
     10       7.2789      0.00000
     11       7.2789      0.00000
     12       7.3504      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
  8.111  13.849   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.849  23.637   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.111  13.849  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.849  23.637  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
116.231 -62.085   0.000   0.023   0.000  -0.000  -0.041  -0.000
-62.085  33.163  -0.000  -0.022  -0.000   0.000   0.023   0.000
  0.000  -0.000   2.116   0.000  -0.000  -0.328  -0.000   0.000
  0.023  -0.022   0.000   1.732  -0.000  -0.000  -0.266   0.000
  0.000  -0.000  -0.000  -0.000   2.116   0.000   0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.041   0.023  -0.000  -0.266   0.000   0.000   0.041  -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   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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      0.0011: real time      0.0011
    FORHF :  cpu time    128.5987: real time    129.4133
    FORNL :  cpu time      0.2827: real time      0.2859
    FORCOR:  cpu time      1.7731: real time      1.7821
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E-05 -.137E-05 0.121E+03   -.906E-13 -.501E-13 -.120E+03   -.139E-05 0.131E-05 -.142E+01
   0.615E-06 -.105E-06 0.309E-01   0.134E-12 0.763E-13 -.211E-01   -.904E-06 0.142E-06 -.102E-01
   -.338E-05 -.373E-05 -.121E+03   -.485E-13 -.267E-13 0.120E+03   0.357E-05 0.375E-05 0.146E+01
 -----------------------------------------------------------------------------------------------
   -.103E-06 -.476E-05 -.142E-01   -.554E-14 -.486E-15 0.000E+00   0.127E-05 0.520E-05 0.261E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.029141
      2.85746      1.64976      2.33310         0.000001      0.000001     -0.004677
      0.00000      0.00000      4.66464        -0.000000     -0.000000     -0.024464
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.013536


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07696105 eV

  energy  without entropy=       -8.07808450  energy(sigma->0) =       -8.07733553
 
 d Force = 0.4495496E-04[ 0.385E-04, 0.514E-04]  d Energy = 0.5400016E-04-0.905E-05
 d Force =-0.1881659E+00[-0.188E+00,-0.188E+00]  d Ewald  =-0.1881659E+00 0.180E-08


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


    POTLOK:  cpu time      1.7760: real time      1.7851


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.299E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.0232
 eigenvalue spectrum of G is  3.0232


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


    WAVPRE:  cpu time      0.0047: real time     16.7194
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0489: real time      0.0491
    POTLOK:  cpu time      1.7726: real time      1.7819
    EDDIAG:  cpu time    226.3441: real time    227.9195
    CHARGE:  cpu time      0.1435: real time      0.1447
 writing wavefunctions
     LOOP+:  cpu time   1501.3010: real time   1556.3745


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


    POTLOK:  cpu time      0.5537: real time      0.5578
    SETDIJ:  cpu time      1.2041: real time      1.2093
    TRIAL :  cpu time    226.5355: real time    228.1223
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1439: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time    228.4459: real time    230.0438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1895388E-03  (-0.1303452E-03)
 number of electron       9.0000000 magnetization      -0.0000085
 augmentation part       -0.0019193 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.68561644
  -Hartree energ DENC   =      -328.64677056
  -exchange      EXHF   =        19.71370648
  -V(xc)+E(xc)   XCENC  =       -50.23940073
  PAW double counting   =     62141.98337381   -62081.41108270
  entropy T*S    EENTRO =         0.00104772
  eigenvalues    EBANDS =       -32.38916156
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07676430 eV

  energy without entropy =       -8.07781202  energy(sigma->0) =       -8.07711354
  exchange ACFDT corr.  =        -0.00165251  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5519: real time      0.5560
    SETDIJ:  cpu time      1.2232: real time      1.2280
    TRIAL :  cpu time    226.8715: real time    228.4520
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1444: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time    228.7946: real time    230.3851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086970E-03  (-0.1035720E-03)
 number of electron       9.0000000 magnetization      -0.0000084
 augmentation part       -0.0019196 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.68561644
  -Hartree energ DENC   =      -328.72349355
  -exchange      EXHF   =        19.71447902
  -V(xc)+E(xc)   XCENC  =       -50.23913326
  PAW double counting   =     62137.60156746   -62077.02926144
  entropy T*S    EENTRO =         0.00103714
  eigenvalues    EBANDS =       -32.31359161
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07687299 eV

  energy without entropy =       -8.07791014  energy(sigma->0) =       -8.07721871
  exchange ACFDT corr.  =        -0.00165209  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5562
    SETDIJ:  cpu time      1.2222: real time      1.2270
    TRIAL :  cpu time    226.6358: real time    228.2152
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1439: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time    228.5578: real time    230.1470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7952980E-04  (-0.5295232E-04)
 number of electron       9.0000000 magnetization      -0.0000082
 augmentation part       -0.0019207 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.68561644
  -Hartree energ DENC   =      -328.79867882
  -exchange      EXHF   =        19.71529223
  -V(xc)+E(xc)   XCENC  =       -50.23884754
  PAW double counting   =     62130.48350054   -62069.91118953
  entropy T*S    EENTRO =         0.00103207
  eigenvalues    EBANDS =       -32.23957921
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07695252 eV

  energy without entropy =       -8.07798459  energy(sigma->0) =       -8.07729655
  exchange ACFDT corr.  =        -0.00165174  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5527: real time      0.5568
    SETDIJ:  cpu time      1.2228: real time      1.2277
    TRIAL :  cpu time    226.4963: real time    228.0899
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1441: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    228.4195: real time    230.0232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4134729E-04  (-0.3020989E-04)
 number of electron       9.0000000 magnetization      -0.0000081
 augmentation part       -0.0019226 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.68561644
  -Hartree energ DENC   =      -328.83486192
  -exchange      EXHF   =        19.71577258
  -V(xc)+E(xc)   XCENC  =       -50.23867844
  PAW double counting   =     62121.08193114   -62060.50962856
  entropy T*S    EENTRO =         0.00103235
  eigenvalues    EBANDS =       -32.20407341
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07699387 eV

  energy without entropy =       -8.07802622  energy(sigma->0) =       -8.07733799
  exchange ACFDT corr.  =        -0.00165151  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5521: real time      0.5562
    SETDIJ:  cpu time      1.2229: real time      1.2279
    TRIAL :  cpu time    226.0480: real time    227.6464
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1441: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    227.9705: real time    229.5790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2498977E-04  (-0.1906384E-04)
 number of electron       9.0000000 magnetization      -0.0000079
 augmentation part       -0.0019250 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.68561644
  -Hartree energ DENC   =      -328.83365416
  -exchange      EXHF   =        19.71589134
  -V(xc)+E(xc)   XCENC  =       -50.23863604
  PAW double counting   =     62110.28656584   -62049.71425078
  entropy T*S    EENTRO =         0.00103502
  eigenvalues    EBANDS =       -32.20548007
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07701886 eV

  energy without entropy =       -8.07805388  energy(sigma->0) =       -8.07736387
  exchange ACFDT corr.  =        -0.00165137  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5568
    SETDIJ:  cpu time      1.2232: real time      1.2284
    TRIAL :  cpu time    225.9869: real time    227.5744
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1453: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time    227.9116: real time    229.5096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574873E-04  (-0.1097987E-04)
 number of electron       9.0000000 magnetization      -0.0000078
 augmentation part       -0.0019276 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.68561644
  -Hartree energ DENC   =      -328.81504378
  -exchange      EXHF   =        19.71580515
  -V(xc)+E(xc)   XCENC  =       -50.23866624
  PAW double counting   =     62099.44831137   -62038.87596124
  entropy T*S    EENTRO =         0.00103730
  eigenvalues    EBANDS =       -32.22402755
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07703461 eV

  energy without entropy =       -8.07807191  energy(sigma->0) =       -8.07738038
  exchange ACFDT corr.  =        -0.00165134  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5526: real time      0.5567
    SETDIJ:  cpu time      1.2223: real time      1.2274
    TRIAL :  cpu time    226.7920: real time    228.3903
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    226.4062: real time    227.9841
    CHARGE:  cpu time      0.1438: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    455.1206: real time    458.3072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9034200E-05  (-0.6576032E-05)
 number of electron       9.0000000 magnetization      -0.0000076
 augmentation part       -0.0019304 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.68561644
  -Hartree energ DENC   =      -328.79786134
  -exchange      EXHF   =        19.71562213
  -V(xc)+E(xc)   XCENC  =       -50.23870780
  PAW double counting   =     62089.38743083   -62028.81505235
  entropy T*S    EENTRO =         0.00103803
  eigenvalues    EBANDS =       -32.24108872
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07704364 eV

  energy without entropy =       -8.07808167  energy(sigma->0) =       -8.07738965
  exchange ACFDT corr.  =        -0.00165143  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8755


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1939       2 -71.1292       3 -71.1921
 
 
 
 E-fermi :   1.6939     XC(G=0):  -4.3893     alpha+bet : -7.1006

 Fermi energy:         1.6938962653

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8129      1.00000
      2      -9.7325      1.00000
      3      -6.4499      1.00000
      4      -2.3067      1.00000
      5       2.4270     -0.00000
      6       4.8755     -0.00000
      7       5.2236     -0.00000
      8       9.1440      0.00000
      9       9.4097      0.00000
     10      14.9669      0.00000
     11      14.9678      0.00000
     12      15.0934      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6046      1.00000
      2      -9.5231      1.00000
      3      -6.2374      1.00000
      4      -2.0987      1.00000
      5       2.6050     -0.00000
      6       5.0466     -0.00000
      7       5.3933     -0.00000
      8       9.2843      0.00000
      9       9.5671      0.00000
     10      12.1007      0.00000
     11      13.3054      0.00000
     12      13.5871      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6046      1.00000
      2      -9.5231      1.00000
      3      -6.2374      1.00000
      4      -2.0987      1.00000
      5       2.6050     -0.00000
      6       5.0466     -0.00000
      7       5.3933     -0.00000
      8       9.2843      0.00000
      9       9.5671      0.00000
     10      12.1007      0.00000
     11      13.3054      0.00000
     12      13.5871      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6046      1.00000
      2      -9.5231      1.00000
      3      -6.2374      1.00000
      4      -2.0987      1.00000
      5       2.6050     -0.00000
      6       5.0466     -0.00000
      7       5.3933     -0.00000
      8       9.2843      0.00000
      9       9.5671      0.00000
     10      12.1007      0.00000
     11      13.3054      0.00000
     12      13.5871      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9794      1.00000
      2      -8.8941      1.00000
      3      -5.5989      1.00000
      4      -1.4729      1.00000
      5       3.1324     -0.00000
      6       5.5469     -0.00000
      7       5.8953     -0.00000
      8       8.4811      0.00000
      9       9.8347      0.00000
     10       9.9838      0.00000
     11      10.4214      0.00000
     12      11.8621      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9794      1.00000
      2      -8.8941      1.00000
      3      -5.5989      1.00000
      4      -1.4729      1.00000
      5       3.1324     -0.00000
      6       5.5469     -0.00000
      7       5.8953     -0.00000
      8       8.4811      0.00000
      9       9.8347      0.00000
     10       9.9838      0.00000
     11      10.4214      0.00000
     12      11.8621      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9794      1.00000
      2      -8.8941      1.00000
      3      -5.5989      1.00000
      4      -1.4729      1.00000
      5       3.1324     -0.00000
      6       5.5469     -0.00000
      7       5.8953     -0.00000
      8       8.4811      0.00000
      9       9.8347      0.00000
     10       9.9838      0.00000
     11      10.4214      0.00000
     12      11.8621      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9363      1.00000
      2      -7.8438      1.00000
      3      -4.5334      1.00000
      4      -0.4353      1.00000
      5       3.8947     -0.00000
      6       5.0749     -0.00000
      7       6.4915     -0.00000
      8       6.8104     -0.00000
      9       6.9433     -0.00000
     10       9.6034      0.00000
     11      10.6477      0.00000
     12      10.7217      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9363      1.00000
      2      -7.8438      1.00000
      3      -4.5334      1.00000
      4      -0.4353      1.00000
      5       3.8947     -0.00000
      6       5.0749     -0.00000
      7       6.4915     -0.00000
      8       6.8104     -0.00000
      9       6.9433     -0.00000
     10       9.6035      0.00000
     11      10.6477      0.00000
     12      10.7217      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9363      1.00000
      2      -7.8438      1.00000
      3      -4.5334      1.00000
      4      -0.4353      1.00000
      5       3.8947     -0.00000
      6       5.0749     -0.00000
      7       6.4915     -0.00000
      8       6.8104     -0.00000
      9       6.9433     -0.00000
     10       9.6034      0.00000
     11      10.6477      0.00000
     12      10.7217      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4726      1.00000
      2      -6.3700      1.00000
      3      -3.0532      1.00000
      4       0.7992      1.00000
      5       1.8615      0.00103
      6       3.6778     -0.00000
      7       5.3981     -0.00000
      8       6.6725     -0.00000
      9       7.7101      0.00000
     10       7.9676      0.00000
     11       9.8956      0.00000
     12      10.0837      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4726      1.00000
      2      -6.3700      1.00000
      3      -3.0532      1.00000
      4       0.7992      1.00000
      5       1.8615      0.00103
      6       3.6778     -0.00000
      7       5.3981     -0.00000
      8       6.6725     -0.00000
      9       7.7101      0.00000
     10       7.9676      0.00000
     11       9.8956      0.00000
     12      10.0837      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4726      1.00000
      2      -6.3700      1.00000
      3      -3.0532      1.00000
      4       0.7992      1.00000
      5       1.8615      0.00103
      6       3.6778     -0.00000
      7       5.3981     -0.00000
      8       6.6725     -0.00000
      9       7.7101      0.00000
     10       7.9676      0.00000
     11       9.8956      0.00000
     12      10.0837      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5838      1.00000
      2      -4.4781      1.00000
      3      -1.7512      1.00000
      4      -0.9637      1.00000
      5       0.7474      1.00000
      6       2.9286     -0.00000
      7       3.9477     -0.00000
      8       6.7718     -0.00000
      9       7.6292      0.00000
     10       9.1488      0.00000
     11       9.3947      0.00000
     12      11.0860      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5838      1.00000
      2      -4.4781      1.00000
      3      -1.7512      1.00000
      4      -0.9637      1.00000
      5       0.7474      1.00000
      6       2.9286     -0.00000
      7       3.9477     -0.00000
      8       6.7718     -0.00000
      9       7.6292      0.00000
     10       9.1488      0.00000
     11       9.3947      0.00000
     12      11.0871      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5838      1.00000
      2      -4.4781      1.00000
      3      -1.7512      1.00000
      4      -0.9637      1.00000
      5       0.7474      1.00000
      6       2.9286     -0.00000
      7       3.9477     -0.00000
      8       6.7718     -0.00000
      9       7.6292      0.00000
     10       9.1488      0.00000
     11       9.3947      0.00000
     12      11.0871      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2870      1.00000
      2      -4.2642      1.00000
      3      -2.4803      1.00000
      4      -1.8168      1.00000
      5       1.0886      1.00008
      6       1.5516      0.96492
      7       5.0402     -0.00000
      8       5.0978     -0.00000
      9       8.7376      0.00000
     10       8.8145      0.00000
     11       9.2269      0.00000
     12      10.9247      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2870      1.00000
      2      -4.2642      1.00000
      3      -2.4803      1.00000
      4      -1.8168      1.00000
      5       1.0886      1.00008
      6       1.5516      0.96492
      7       5.0402     -0.00000
      8       5.0978     -0.00000
      9       8.7376      0.00000
     10       8.8146      0.00000
     11       9.2269      0.00000
     12      10.9247      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2870      1.00000
      2      -4.2642      1.00000
      3      -2.4803      1.00000
      4      -1.8168      1.00000
      5       1.0886      1.00008
      6       1.5516      0.96491
      7       5.0402     -0.00000
      8       5.0978     -0.00000
      9       8.7376      0.00000
     10       8.8145      0.00000
     11       9.2269      0.00000
     12      10.9247      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1879      1.00000
      2      -9.1039      1.00000
      3      -5.8119      1.00000
      4      -1.6817      1.00000
      5       2.9583     -0.00000
      6       5.3845     -0.00000
      7       5.7303     -0.00000
      8       9.4462      0.00000
      9       9.8096      0.00000
     10      10.5658      0.00000
     11      10.5895      0.00000
     12      11.8470      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1879      1.00000
      2      -9.1039      1.00000
      3      -5.8119      1.00000
      4      -1.6817      1.00000
      5       2.9583     -0.00000
      6       5.3845     -0.00000
      7       5.7303     -0.00000
      8       9.4462      0.00000
      9       9.8096      0.00000
     10      10.5658      0.00000
     11      10.5895      0.00000
     12      11.8470      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1879      1.00000
      2      -9.1039      1.00000
      3      -5.8119      1.00000
      4      -1.6817      1.00000
      5       2.9583     -0.00000
      6       5.3845     -0.00000
      7       5.7303     -0.00000
      8       9.4462      0.00000
      9       9.8096      0.00000
     10      10.5658      0.00000
     11      10.5895      0.00000
     12      11.8470      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
      5       3.6419     -0.00000
      6       5.9668     -0.00000
      7       6.3525     -0.00000
      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9693      0.00000
     11      10.2943      0.00000
     12      10.5892      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
      5       3.6419     -0.00000
      6       5.9668     -0.00000
      7       6.3525     -0.00000
      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9693      0.00000
     11      10.2943      0.00000
     12      10.5892      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
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      9       8.6488      0.00000
     10       8.9693      0.00000
     11      10.2943      0.00000
     12      10.5892      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
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      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9693      0.00000
     11      10.2943      0.00000
     12      10.5892      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
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      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9693      0.00000
     11      10.2943      0.00000
     12      10.5892      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
      5       3.6419     -0.00000
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      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9693      0.00000
     11      10.2943      0.00000
     12      10.5892      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3677      1.00000
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      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3677      1.00000
      5       3.3557     -0.00000
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      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3677      1.00000
      5       3.3557     -0.00000
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      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3677      1.00000
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      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3677      1.00000
      5       3.3557     -0.00000
      6       4.7855     -0.00000
      7       5.5031     -0.00000
      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3677      1.00000
      5       3.3557     -0.00000
      6       4.7855     -0.00000
      7       5.5031     -0.00000
      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7140      0.00000
     12       9.1393      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
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      6       2.4504     -0.00000
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      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7140      0.00000
     12       9.1393      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7140      0.00000
     12       9.1393      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
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      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7140      0.00000
     12       9.1393      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7140      0.00000
     12       9.1393      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7140      0.00000
     12       9.1393      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
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      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1852      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
      4      -0.7722      1.00000
      5       0.4079      1.00000
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      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1852      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
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      5       0.4079      1.00000
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      8       6.2496     -0.00000
      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1853      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
      4      -0.7722      1.00000
      5       0.4079      1.00000
      6       2.6888     -0.00000
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      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1853      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
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      5       0.4079      1.00000
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      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1852      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
      4      -0.7722      1.00000
      5       0.4079      1.00000
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      8       6.2496     -0.00000
      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1853      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3104      1.00000
      2      -7.2134      1.00000
      3      -3.8960      1.00000
      4       0.1777      1.00000
      5       4.3429     -0.00000
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      7       5.8104     -0.00000
      8       7.0020     -0.00000
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     10       7.3421      0.00000
     11       7.8512      0.00000
     12      10.3986      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3104      1.00000
      2      -7.2134      1.00000
      3      -3.8960      1.00000
      4       0.1777      1.00000
      5       4.3429     -0.00000
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      7       5.8104     -0.00000
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     10       7.3421      0.00000
     11       7.8512      0.00000
     12      10.3989      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3104      1.00000
      2      -7.2134      1.00000
      3      -3.8960      1.00000
      4       0.1777      1.00000
      5       4.3429     -0.00000
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      7       5.8104     -0.00000
      8       7.0020     -0.00000
      9       7.1834      0.00000
     10       7.3421      0.00000
     11       7.8512      0.00000
     12      10.3993      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7402      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4225     -0.00000
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      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7402      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4225     -0.00000
      6       4.1909     -0.00000
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      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7402      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4225     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7402      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4225     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7402      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4225     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7402      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4225     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9595      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9595      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9595      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9595      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9595      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9595      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6740      1.00000
      2      -3.6405      1.00000
      3      -1.8809      1.00000
      4      -1.1930      1.00000
      5       1.6514      0.67746
      6       2.0033     -0.02563
      7       3.8541     -0.00000
      8       5.5008     -0.00000
      9       5.7068     -0.00000
     10       6.0547     -0.00000
     11       8.7768      0.00000
     12       9.2735      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6740      1.00000
      2      -3.6405      1.00000
      3      -1.8809      1.00000
      4      -1.1930      1.00000
      5       1.6514      0.67746
      6       2.0033     -0.02563
      7       3.8541     -0.00000
      8       5.5008     -0.00000
      9       5.7068     -0.00000
     10       6.0547     -0.00000
     11       8.7768      0.00000
     12       9.2735      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6740      1.00000
      2      -3.6405      1.00000
      3      -1.8809      1.00000
      4      -1.1930      1.00000
      5       1.6514      0.67747
      6       2.0033     -0.02563
      7       3.8541     -0.00000
      8       5.5008     -0.00000
      9       5.7068     -0.00000
     10       6.0547     -0.00000
     11       8.7768      0.00000
     12       9.2735      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1716      1.00000
      2      -4.0617      1.00000
      3      -0.8402      1.00000
      4       1.1304      1.00025
      5       1.5066      1.01734
      6       2.9657     -0.00000
      7       3.5713     -0.00000
      8       3.8824     -0.00000
      9       6.4925     -0.00000
     10       6.8548     -0.00000
     11       7.3658      0.00000
     12       9.6738      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1716      1.00000
      2      -4.0617      1.00000
      3      -0.8402      1.00000
      4       1.1304      1.00025
      5       1.5066      1.01734
      6       2.9657     -0.00000
      7       3.5713     -0.00000
      8       3.8824     -0.00000
      9       6.4925     -0.00000
     10       6.8548     -0.00000
     11       7.3658      0.00000
     12       9.6738      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1716      1.00000
      2      -4.0617      1.00000
      3      -0.8402      1.00000
      4       1.1304      1.00025
      5       1.5066      1.01734
      6       2.9657     -0.00000
      7       3.5713     -0.00000
      8       3.8824     -0.00000
      9       6.4925     -0.00000
     10       6.8548     -0.00000
     11       7.3658      0.00000
     12       9.6738      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81777
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81777
      7       3.1784     -0.00000
      8       4.1701     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81777
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81777
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81777
      7       3.1784     -0.00000
      8       4.1701     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81777
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8273      1.00000
      2      -1.8247      1.00000
      3      -1.7532      1.00000
      4      -0.3384      1.00000
      5       0.6050      1.00000
      6       0.6062      1.00000
      7       3.7302     -0.00000
      8       3.7319     -0.00000
      9       4.2563     -0.00000
     10       7.2784      0.00000
     11       7.2795      0.00000
     12       7.3514      0.00000
 Fermi energy:         1.6938962653

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8129      1.00000
      2      -9.7325      1.00000
      3      -6.4499      1.00000
      4      -2.3067      1.00000
      5       2.4270     -0.00000
      6       4.8755     -0.00000
      7       5.2236     -0.00000
      8       9.1440      0.00000
      9       9.4097      0.00000
     10      14.9669      0.00000
     11      14.9673      0.00000
     12      15.0934      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6046      1.00000
      2      -9.5231      1.00000
      3      -6.2374      1.00000
      4      -2.0987      1.00000
      5       2.6050     -0.00000
      6       5.0466     -0.00000
      7       5.3933     -0.00000
      8       9.2843      0.00000
      9       9.5671      0.00000
     10      12.1006      0.00000
     11      13.3054      0.00000
     12      13.5871      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6046      1.00000
      2      -9.5231      1.00000
      3      -6.2374      1.00000
      4      -2.0987      1.00000
      5       2.6050     -0.00000
      6       5.0466     -0.00000
      7       5.3933     -0.00000
      8       9.2843      0.00000
      9       9.5671      0.00000
     10      12.1006      0.00000
     11      13.3054      0.00000
     12      13.5871      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6046      1.00000
      2      -9.5231      1.00000
      3      -6.2374      1.00000
      4      -2.0987      1.00000
      5       2.6050     -0.00000
      6       5.0466     -0.00000
      7       5.3933     -0.00000
      8       9.2843      0.00000
      9       9.5671      0.00000
     10      12.1006      0.00000
     11      13.3054      0.00000
     12      13.5871      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9794      1.00000
      2      -8.8941      1.00000
      3      -5.5989      1.00000
      4      -1.4729      1.00000
      5       3.1324     -0.00000
      6       5.5469     -0.00000
      7       5.8953     -0.00000
      8       8.4811      0.00000
      9       9.8347      0.00000
     10       9.9838      0.00000
     11      10.4214      0.00000
     12      11.8621      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9794      1.00000
      2      -8.8941      1.00000
      3      -5.5989      1.00000
      4      -1.4729      1.00000
      5       3.1324     -0.00000
      6       5.5469     -0.00000
      7       5.8953     -0.00000
      8       8.4811      0.00000
      9       9.8347      0.00000
     10       9.9838      0.00000
     11      10.4214      0.00000
     12      11.8621      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9794      1.00000
      2      -8.8941      1.00000
      3      -5.5989      1.00000
      4      -1.4729      1.00000
      5       3.1324     -0.00000
      6       5.5469     -0.00000
      7       5.8953     -0.00000
      8       8.4811      0.00000
      9       9.8347      0.00000
     10       9.9838      0.00000
     11      10.4214      0.00000
     12      11.8621      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9363      1.00000
      2      -7.8438      1.00000
      3      -4.5334      1.00000
      4      -0.4353      1.00000
      5       3.8947     -0.00000
      6       5.0749     -0.00000
      7       6.4915     -0.00000
      8       6.8104     -0.00000
      9       6.9433     -0.00000
     10       9.6034      0.00000
     11      10.6477      0.00000
     12      10.7217      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9363      1.00000
      2      -7.8438      1.00000
      3      -4.5334      1.00000
      4      -0.4353      1.00000
      5       3.8947     -0.00000
      6       5.0749     -0.00000
      7       6.4915     -0.00000
      8       6.8104     -0.00000
      9       6.9433     -0.00000
     10       9.6034      0.00000
     11      10.6477      0.00000
     12      10.7217      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9363      1.00000
      2      -7.8438      1.00000
      3      -4.5334      1.00000
      4      -0.4353      1.00000
      5       3.8947     -0.00000
      6       5.0749     -0.00000
      7       6.4915     -0.00000
      8       6.8104     -0.00000
      9       6.9433     -0.00000
     10       9.6034      0.00000
     11      10.6477      0.00000
     12      10.7217      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4726      1.00000
      2      -6.3700      1.00000
      3      -3.0532      1.00000
      4       0.7992      1.00000
      5       1.8615      0.00104
      6       3.6777     -0.00000
      7       5.3981     -0.00000
      8       6.6725     -0.00000
      9       7.7101      0.00000
     10       7.9676      0.00000
     11       9.8956      0.00000
     12      10.0837      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4726      1.00000
      2      -6.3700      1.00000
      3      -3.0532      1.00000
      4       0.7992      1.00000
      5       1.8615      0.00104
      6       3.6777     -0.00000
      7       5.3981     -0.00000
      8       6.6725     -0.00000
      9       7.7101      0.00000
     10       7.9676      0.00000
     11       9.8956      0.00000
     12      10.0837      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4726      1.00000
      2      -6.3700      1.00000
      3      -3.0532      1.00000
      4       0.7992      1.00000
      5       1.8615      0.00104
      6       3.6777     -0.00000
      7       5.3981     -0.00000
      8       6.6725     -0.00000
      9       7.7101      0.00000
     10       7.9676      0.00000
     11       9.8956      0.00000
     12      10.0837      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5838      1.00000
      2      -4.4781      1.00000
      3      -1.7512      1.00000
      4      -0.9637      1.00000
      5       0.7474      1.00000
      6       2.9286     -0.00000
      7       3.9477     -0.00000
      8       6.7718     -0.00000
      9       7.6292      0.00000
     10       9.1488      0.00000
     11       9.3947      0.00000
     12      11.0797      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5838      1.00000
      2      -4.4781      1.00000
      3      -1.7512      1.00000
      4      -0.9637      1.00000
      5       0.7474      1.00000
      6       2.9286     -0.00000
      7       3.9477     -0.00000
      8       6.7718     -0.00000
      9       7.6292      0.00000
     10       9.1488      0.00000
     11       9.3947      0.00000
     12      11.0822      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5838      1.00000
      2      -4.4781      1.00000
      3      -1.7512      1.00000
      4      -0.9637      1.00000
      5       0.7474      1.00000
      6       2.9286     -0.00000
      7       3.9477     -0.00000
      8       6.7718     -0.00000
      9       7.6292      0.00000
     10       9.1488      0.00000
     11       9.3947      0.00000
     12      11.0857      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2870      1.00000
      2      -4.2642      1.00000
      3      -2.4803      1.00000
      4      -1.8168      1.00000
      5       1.0886      1.00008
      6       1.5516      0.96492
      7       5.0402     -0.00000
      8       5.0978     -0.00000
      9       8.7376      0.00000
     10       8.8145      0.00000
     11       9.2269      0.00000
     12      10.9247      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2870      1.00000
      2      -4.2642      1.00000
      3      -2.4803      1.00000
      4      -1.8168      1.00000
      5       1.0886      1.00008
      6       1.5516      0.96492
      7       5.0402     -0.00000
      8       5.0978     -0.00000
      9       8.7376      0.00000
     10       8.8146      0.00000
     11       9.2269      0.00000
     12      10.9247      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2870      1.00000
      2      -4.2642      1.00000
      3      -2.4803      1.00000
      4      -1.8168      1.00000
      5       1.0886      1.00008
      6       1.5516      0.96492
      7       5.0402     -0.00000
      8       5.0978     -0.00000
      9       8.7376      0.00000
     10       8.8145      0.00000
     11       9.2269      0.00000
     12      10.9247      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1879      1.00000
      2      -9.1039      1.00000
      3      -5.8119      1.00000
      4      -1.6818      1.00000
      5       2.9583     -0.00000
      6       5.3845     -0.00000
      7       5.7303     -0.00000
      8       9.4462      0.00000
      9       9.8096      0.00000
     10      10.5658      0.00000
     11      10.5895      0.00000
     12      11.8470      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1879      1.00000
      2      -9.1039      1.00000
      3      -5.8119      1.00000
      4      -1.6818      1.00000
      5       2.9583     -0.00000
      6       5.3845     -0.00000
      7       5.7303     -0.00000
      8       9.4462      0.00000
      9       9.8096      0.00000
     10      10.5658      0.00000
     11      10.5895      0.00000
     12      11.8470      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1879      1.00000
      2      -9.1039      1.00000
      3      -5.8119      1.00000
      4      -1.6818      1.00000
      5       2.9583     -0.00000
      6       5.3845     -0.00000
      7       5.7303     -0.00000
      8       9.4462      0.00000
      9       9.8096      0.00000
     10      10.5658      0.00000
     11      10.5895      0.00000
     12      11.8470      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
      5       3.6419     -0.00000
      6       5.9668     -0.00000
      7       6.3525     -0.00000
      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9692      0.00000
     11      10.2943      0.00000
     12      10.5893      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
      5       3.6419     -0.00000
      6       5.9668     -0.00000
      7       6.3525     -0.00000
      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9692      0.00000
     11      10.2943      0.00000
     12      10.5893      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
      5       3.6419     -0.00000
      6       5.9668     -0.00000
      7       6.3525     -0.00000
      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9692      0.00000
     11      10.2943      0.00000
     12      10.5893      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
      5       3.6419     -0.00000
      6       5.9668     -0.00000
      7       6.3525     -0.00000
      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9692      0.00000
     11      10.2943      0.00000
     12      10.5893      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
      5       3.6419     -0.00000
      6       5.9668     -0.00000
      7       6.3525     -0.00000
      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9692      0.00000
     11      10.2943      0.00000
     12      10.5893      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3539      1.00000
      2      -8.2643      1.00000
      3      -4.9597      1.00000
      4      -0.8480      1.00000
      5       3.6419     -0.00000
      6       5.9668     -0.00000
      7       6.3525     -0.00000
      8       7.0882     -0.00000
      9       8.6488      0.00000
     10       8.9692      0.00000
     11      10.2943      0.00000
     12      10.5893      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3676      1.00000
      5       3.3557     -0.00000
      6       4.7855     -0.00000
      7       5.5031     -0.00000
      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3676      1.00000
      5       3.3557     -0.00000
      6       4.7855     -0.00000
      7       5.5031     -0.00000
      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3676      1.00000
      5       3.3557     -0.00000
      6       4.7855     -0.00000
      7       5.5031     -0.00000
      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3676      1.00000
      5       3.3557     -0.00000
      6       4.7855     -0.00000
      7       5.5031     -0.00000
      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3676      1.00000
      5       3.3557     -0.00000
      6       4.7855     -0.00000
      7       5.5031     -0.00000
      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1009      1.00000
      2      -7.0024      1.00000
      3      -3.6839      1.00000
      4       0.3676      1.00000
      5       3.3557     -0.00000
      6       4.7855     -0.00000
      7       5.5031     -0.00000
      8       7.0772     -0.00000
      9       7.4260      0.00000
     10       7.8400      0.00000
     11       8.5660      0.00000
     12       9.7866      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7134      0.00000
     12       9.1386      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7134      0.00000
     12       9.1386      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7134      0.00000
     12       9.1386      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7134      0.00000
     12       9.1386      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7134      0.00000
     12       9.1386      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -5.3179      1.00000
      3      -2.0353      1.00000
      4       0.1180      1.00000
      5       2.0463     -0.01603
      6       2.4504     -0.00000
      7       5.3731     -0.00000
      8       6.1322     -0.00000
      9       7.2296      0.00000
     10       8.5591      0.00000
     11       8.7134      0.00000
     12       9.1386      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
      4      -0.7722      1.00000
      5       0.4078      1.00000
      6       2.6888     -0.00000
      7       4.1395     -0.00000
      8       6.2496     -0.00000
      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1851      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
      4      -0.7722      1.00000
      5       0.4078      1.00000
      6       2.6888     -0.00000
      7       4.1395     -0.00000
      8       6.2496     -0.00000
      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1852      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
      4      -0.7722      1.00000
      5       0.4079      1.00000
      6       2.6888     -0.00000
      7       4.1395     -0.00000
      8       6.2496     -0.00000
      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1852      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
      4      -0.7722      1.00000
      5       0.4078      1.00000
      6       2.6888     -0.00000
      7       4.1395     -0.00000
      8       6.2496     -0.00000
      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1852      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
      4      -0.7722      1.00000
      5       0.4079      1.00000
      6       2.6888     -0.00000
      7       4.1395     -0.00000
      8       6.2496     -0.00000
      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1852      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3250      1.00000
      2      -3.2486      1.00000
      3      -2.8149      1.00000
      4      -0.7722      1.00000
      5       0.4078      1.00000
      6       2.6888     -0.00000
      7       4.1395     -0.00000
      8       6.2496     -0.00000
      9       6.7648     -0.00000
     10       8.1500      0.00000
     11       8.8141      0.00000
     12      10.1852      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3104      1.00000
      2      -7.2134      1.00000
      3      -3.8960      1.00000
      4       0.1777      1.00000
      5       4.3429     -0.00000
      6       5.3827     -0.00000
      7       5.8104     -0.00000
      8       7.0020     -0.00000
      9       7.1834      0.00000
     10       7.3421      0.00000
     11       7.8512      0.00000
     12      10.3218      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3104      1.00000
      2      -7.2134      1.00000
      3      -3.8960      1.00000
      4       0.1777      1.00000
      5       4.3429     -0.00000
      6       5.3827     -0.00000
      7       5.8104     -0.00000
      8       7.0020     -0.00000
      9       7.1834      0.00000
     10       7.3421      0.00000
     11       7.8512      0.00000
     12      10.3973      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3104      1.00000
      2      -7.2134      1.00000
      3      -3.8960      1.00000
      4       0.1777      1.00000
      5       4.3429     -0.00000
      6       5.3827     -0.00000
      7       5.8104     -0.00000
      8       7.0020     -0.00000
      9       7.1834      0.00000
     10       7.3421      0.00000
     11       7.8512      0.00000
     12      10.3950      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7403      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4224     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7403      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4224     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6574     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7403      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4224     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7403      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4224     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7403      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4224     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6575     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8467      1.00000
      2      -5.7403      1.00000
      3      -2.4255      1.00000
      4       1.3853      1.02564
      5       2.4224     -0.00000
      6       4.1909     -0.00000
      7       4.4740     -0.00000
      8       5.8993     -0.00000
      9       6.6574     -0.00000
     10       7.3944      0.00000
     11       8.3391      0.00000
     12       8.5033      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9596      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9596      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9596      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9596      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9596      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9596      1.00000
      2      -3.8532      1.00000
      3      -1.1526      1.00000
      4      -0.3554      1.00000
      5       1.3256      1.01277
      6       3.2453     -0.00000
      7       4.0330     -0.00000
      8       4.6586     -0.00000
      9       6.0831     -0.00000
     10       7.4174      0.00000
     11       8.2611      0.00000
     12       8.9487      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6740      1.00000
      2      -3.6405      1.00000
      3      -1.8809      1.00000
      4      -1.1930      1.00000
      5       1.6514      0.67755
      6       2.0033     -0.02563
      7       3.8541     -0.00000
      8       5.5008     -0.00000
      9       5.7068     -0.00000
     10       6.0546     -0.00000
     11       8.7768      0.00000
     12       9.2735      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6740      1.00000
      2      -3.6405      1.00000
      3      -1.8809      1.00000
      4      -1.1930      1.00000
      5       1.6514      0.67755
      6       2.0033     -0.02563
      7       3.8541     -0.00000
      8       5.5008     -0.00000
      9       5.7068     -0.00000
     10       6.0546     -0.00000
     11       8.7768      0.00000
     12       9.2735      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6740      1.00000
      2      -3.6405      1.00000
      3      -1.8809      1.00000
      4      -1.1930      1.00000
      5       1.6514      0.67754
      6       2.0033     -0.02563
      7       3.8541     -0.00000
      8       5.5008     -0.00000
      9       5.7068     -0.00000
     10       6.0546     -0.00000
     11       8.7768      0.00000
     12       9.2735      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1716      1.00000
      2      -4.0617      1.00000
      3      -0.8402      1.00000
      4       1.1304      1.00025
      5       1.5066      1.01734
      6       2.9657     -0.00000
      7       3.5713     -0.00000
      8       3.8824     -0.00000
      9       6.4925     -0.00000
     10       6.8548     -0.00000
     11       7.3658      0.00000
     12       9.6739      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1716      1.00000
      2      -4.0617      1.00000
      3      -0.8402      1.00000
      4       1.1304      1.00025
      5       1.5066      1.01734
      6       2.9657     -0.00000
      7       3.5713     -0.00000
      8       3.8824     -0.00000
      9       6.4925     -0.00000
     10       6.8548     -0.00000
     11       7.3658      0.00000
     12       9.6739      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1716      1.00000
      2      -4.0617      1.00000
      3      -0.8402      1.00000
      4       1.1304      1.00025
      5       1.5066      1.01734
      6       2.9657     -0.00000
      7       3.5713     -0.00000
      8       3.8824     -0.00000
      9       6.4925     -0.00000
     10       6.8548     -0.00000
     11       7.3658      0.00000
     12       9.6739      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81782
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81782
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81782
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81782
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81782
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -2.0136      1.00000
      3      -1.5969      1.00000
      4       0.3741      1.00000
      5       0.7782      1.00000
      6       1.6121      0.81782
      7       3.1784     -0.00000
      8       4.1700     -0.00000
      9       5.3315     -0.00000
     10       6.3195     -0.00000
     11       7.4572      0.00000
     12       8.9762      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8273      1.00000
      2      -1.8247      1.00000
      3      -1.7532      1.00000
      4      -0.3384      1.00000
      5       0.6049      1.00000
      6       0.6062      1.00000
      7       3.7302     -0.00000
      8       3.7319     -0.00000
      9       4.2563     -0.00000
     10       7.2784      0.00000
     11       7.2795      0.00000
     12       7.3514      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
  8.112  13.849   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.849  23.638   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.112  13.849  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.849  23.638  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
116.191 -62.062   0.000   0.022   0.000  -0.000  -0.041   0.000
-62.062  33.150  -0.000  -0.021  -0.000   0.000   0.023  -0.000
  0.000  -0.000   2.116   0.000  -0.000  -0.328  -0.000   0.000
  0.022  -0.021   0.000   1.734  -0.000  -0.000  -0.266   0.000
  0.000  -0.000  -0.000  -0.000   2.116   0.000   0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.041   0.023  -0.000  -0.266   0.000   0.000   0.041  -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      0.0011: real time      0.0011
    FORHF :  cpu time    128.3592: real time    129.1662
    FORNL :  cpu time      0.2836: real time      0.2868
    FORCOR:  cpu time      1.7737: real time      1.7832
    OFIELD:  cpu time      0.0004: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.475E-07 0.199E-06 0.121E+03   -.982E-13 -.561E-13 -.120E+03   -.155E-06 -.165E-06 -.143E+01
   -.870E-06 0.149E-06 0.602E-01   0.140E-12 0.874E-13 -.507E-01   0.815E-06 -.109E-06 -.171E-01
   -.647E-06 -.125E-06 -.121E+03   -.469E-13 -.318E-13 0.120E+03   0.870E-06 0.239E-06 0.147E+01
 -----------------------------------------------------------------------------------------------
   -.271E-05 -.451E-06 -.167E-01   -.554E-14 -.486E-15 0.000E+00   0.153E-05 -.349E-07 0.289E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000      0.019955
      2.85746      1.64976      2.33242         0.000000      0.000000     -0.011724
      0.00000      0.00000      4.66107        -0.000000     -0.000000     -0.008231
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.014233


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07704364 eV

  energy  without entropy=       -8.07808167  energy(sigma->0) =       -8.07738965
 
 d Force = 0.6392357E-04[ 0.374E-04, 0.905E-04]  d Energy = 0.8259469E-04-0.187E-04
 d Force =-0.4266646E+00[-0.427E+00,-0.427E+00]  d Ewald  =-0.4266646E+00 0.114E-07


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


    POTLOK:  cpu time      1.7744: real time      1.7834


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.990E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5156
 eigenvalue spectrum of G is  3.5156


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


    WAVPRE:  cpu time      0.0048: real time     20.7476
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0494: real time      0.0496
    POTLOK:  cpu time      1.7735: real time      1.7831
    EDDIAG:  cpu time    226.4333: real time    228.0071
    CHARGE:  cpu time      0.1439: real time      0.1451
 writing wavefunctions
     LOOP+:  cpu time   2186.4521: real time   2245.5533


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


    POTLOK:  cpu time      0.5537: real time      0.5577
    SETDIJ:  cpu time      1.2241: real time      1.2290
    TRIAL :  cpu time    226.7386: real time    228.3284
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1463: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time    228.6713: real time    230.2718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3622779E-05  (-0.1536374E-04)
 number of electron       9.0000000 magnetization      -0.0000066
 augmentation part       -0.0019286 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.78735772
  -Hartree energ DENC   =      -328.92028830
  -exchange      EXHF   =        19.71682185
  -V(xc)+E(xc)   XCENC  =       -50.23829995
  PAW double counting   =     62082.33269781   -62021.76041208
  entropy T*S    EENTRO =         0.00100778
  eigenvalues    EBANDS =       -32.22181720
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07703823 eV

  energy without entropy =       -8.07804601  energy(sigma->0) =       -8.07737416
  exchange ACFDT corr.  =        -0.00165544  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5563
    SETDIJ:  cpu time      1.2234: real time      1.2285
    TRIAL :  cpu time    226.7736: real time    228.3518
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1461: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time    228.6990: real time    230.2874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215682E-04  (-0.1201267E-04)
 number of electron       9.0000000 magnetization      -0.0000065
 augmentation part       -0.0019292 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.78735772
  -Hartree energ DENC   =      -328.90966106
  -exchange      EXHF   =        19.71675131
  -V(xc)+E(xc)   XCENC  =       -50.23832605
  PAW double counting   =     62077.71077738   -62017.13847927
  entropy T*S    EENTRO =         0.00101000
  eigenvalues    EBANDS =       -32.23237442
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07705039 eV

  energy without entropy =       -8.07806039  energy(sigma->0) =       -8.07738705
  exchange ACFDT corr.  =        -0.00165529  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5526: real time      0.5565
    SETDIJ:  cpu time      1.2072: real time      1.2120
    TRIAL :  cpu time    226.7810: real time    228.3513
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1441: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    228.6883: real time    230.2686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004871E-04  (-0.1003729E-04)
 number of electron       9.0000000 magnetization      -0.0000064
 augmentation part       -0.0019305 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.78735772
  -Hartree energ DENC   =      -328.89860474
  -exchange      EXHF   =        19.71667765
  -V(xc)+E(xc)   XCENC  =       -50.23835449
  PAW double counting   =     62071.37889143   -62010.80657745
  entropy T*S    EENTRO =         0.00101132
  eigenvalues    EBANDS =       -32.24335678
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07706044 eV

  energy without entropy =       -8.07807176  energy(sigma->0) =       -8.07739754
  exchange ACFDT corr.  =        -0.00165513  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5530: real time      0.5569
    SETDIJ:  cpu time      1.2227: real time      1.2276
    TRIAL :  cpu time    227.0292: real time    228.6227
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    226.1749: real time    227.7415
    CHARGE:  cpu time      0.1441: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    455.1276: real time    458.2976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8740659E-05  (-0.7126286E-05)
 number of electron       9.0000000 magnetization      -0.0000063
 augmentation part       -0.0019323 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.78735772
  -Hartree energ DENC   =      -328.89252610
  -exchange      EXHF   =        19.71663708
  -V(xc)+E(xc)   XCENC  =       -50.23837186
  PAW double counting   =     62064.48967777   -62003.91733718
  entropy T*S    EENTRO =         0.00101167
  eigenvalues    EBANDS =       -32.24941600
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07706918 eV

  energy without entropy =       -8.07808085  energy(sigma->0) =       -8.07740640
  exchange ACFDT corr.  =        -0.00165503  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8687


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1921       2 -71.1286       3 -71.1958
 
 
 
 E-fermi :   1.6945     XC(G=0):  -4.3891     alpha+bet : -7.1006

 Fermi energy:         1.6945288340

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8146      1.00000
      2      -9.7337      1.00000
      3      -6.4494      1.00000
      4      -2.3067      1.00000
      5       2.4279     -0.00000
      6       4.8759     -0.00000
      7       5.2241     -0.00000
      8       9.1446      0.00000
      9       9.4099      0.00000
     10      14.9652      0.00000
     11      14.9662      0.00000
     12      15.0917      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6063      1.00000
      2      -9.5243      1.00000
      3      -6.2369      1.00000
      4      -2.0987      1.00000
      5       2.6059     -0.00000
      6       5.0470     -0.00000
      7       5.3938     -0.00000
      8       9.2849      0.00000
      9       9.5673      0.00000
     10      12.0991      0.00000
     11      13.3037      0.00000
     12      13.5859      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6063      1.00000
      2      -9.5243      1.00000
      3      -6.2369      1.00000
      4      -2.0987      1.00000
      5       2.6059     -0.00000
      6       5.0470     -0.00000
      7       5.3938     -0.00000
      8       9.2849      0.00000
      9       9.5673      0.00000
     10      12.0991      0.00000
     11      13.3037      0.00000
     12      13.5859      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6063      1.00000
      2      -9.5243      1.00000
      3      -6.2369      1.00000
      4      -2.0987      1.00000
      5       2.6059     -0.00000
      6       5.0470     -0.00000
      7       5.3938     -0.00000
      8       9.2849      0.00000
      9       9.5673      0.00000
     10      12.0991      0.00000
     11      13.3037      0.00000
     12      13.5859      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9811      1.00000
      2      -8.8953      1.00000
      3      -5.5984      1.00000
      4      -1.4728      1.00000
      5       3.1333     -0.00000
      6       5.5473     -0.00000
      7       5.8958     -0.00000
      8       8.4795      0.00000
      9       9.8351      0.00000
     10       9.9838      0.00000
     11      10.4206      0.00000
     12      11.8604      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9811      1.00000
      2      -8.8953      1.00000
      3      -5.5984      1.00000
      4      -1.4728      1.00000
      5       3.1333     -0.00000
      6       5.5473     -0.00000
      7       5.8958     -0.00000
      8       8.4795      0.00000
      9       9.8351      0.00000
     10       9.9838      0.00000
     11      10.4206      0.00000
     12      11.8604      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9811      1.00000
      2      -8.8953      1.00000
      3      -5.5984      1.00000
      4      -1.4728      1.00000
      5       3.1333     -0.00000
      6       5.5473     -0.00000
      7       5.8958     -0.00000
      8       8.4795      0.00000
      9       9.8351      0.00000
     10       9.9838      0.00000
     11      10.4206      0.00000
     12      11.8604      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9381      1.00000
      2      -7.8450      1.00000
      3      -4.5328      1.00000
      4      -0.4353      1.00000
      5       3.8952     -0.00000
      6       5.0736     -0.00000
      7       6.4918     -0.00000
      8       6.8107     -0.00000
      9       6.9423     -0.00000
     10       9.6038      0.00000
     11      10.6478      0.00000
     12      10.7200      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9381      1.00000
      2      -7.8450      1.00000
      3      -4.5328      1.00000
      4      -0.4353      1.00000
      5       3.8952     -0.00000
      6       5.0736     -0.00000
      7       6.4918     -0.00000
      8       6.8107     -0.00000
      9       6.9423     -0.00000
     10       9.6038      0.00000
     11      10.6478      0.00000
     12      10.7200      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9381      1.00000
      2      -7.8450      1.00000
      3      -4.5328      1.00000
      4      -0.4353      1.00000
      5       3.8952     -0.00000
      6       5.0736     -0.00000
      7       6.4918     -0.00000
      8       6.8107     -0.00000
      9       6.9423     -0.00000
     10       9.6038      0.00000
     11      10.6478      0.00000
     12      10.7200      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4744      1.00000
      2      -6.3712      1.00000
      3      -3.0527      1.00000
      4       0.7987      1.00000
      5       1.8602      0.00258
      6       3.6765     -0.00000
      7       5.3990     -0.00000
      8       6.6730     -0.00000
      9       7.7104      0.00000
     10       7.9681      0.00000
     11       9.8939      0.00000
     12      10.0835      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4744      1.00000
      2      -6.3712      1.00000
      3      -3.0527      1.00000
      4       0.7987      1.00000
      5       1.8602      0.00258
      6       3.6765     -0.00000
      7       5.3990     -0.00000
      8       6.6730     -0.00000
      9       7.7104      0.00000
     10       7.9681      0.00000
     11       9.8939      0.00000
     12      10.0835      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4744      1.00000
      2      -6.3712      1.00000
      3      -3.0527      1.00000
      4       0.7987      1.00000
      5       1.8602      0.00258
      6       3.6765     -0.00000
      7       5.3990     -0.00000
      8       6.6730     -0.00000
      9       7.7104      0.00000
     10       7.9681      0.00000
     11       9.8939      0.00000
     12      10.0835      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5856      1.00000
      2      -4.4793      1.00000
      3      -1.7525      1.00000
      4      -0.9639      1.00000
      5       0.7463      1.00000
      6       2.9286     -0.00000
      7       3.9482     -0.00000
      8       6.7726     -0.00000
      9       7.6293      0.00000
     10       9.1490      0.00000
     11       9.3930      0.00000
     12      11.0840      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5856      1.00000
      2      -4.4793      1.00000
      3      -1.7525      1.00000
      4      -0.9639      1.00000
      5       0.7463      1.00000
      6       2.9286     -0.00000
      7       3.9482     -0.00000
      8       6.7726     -0.00000
      9       7.6293      0.00000
     10       9.1490      0.00000
     11       9.3930      0.00000
     12      11.0857      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5856      1.00000
      2      -4.4793      1.00000
      3      -1.7525      1.00000
      4      -0.9639      1.00000
      5       0.7463      1.00000
      6       2.9286     -0.00000
      7       3.9482     -0.00000
      8       6.7726     -0.00000
      9       7.6293      0.00000
     10       9.1490      0.00000
     11       9.3930      0.00000
     12      11.0857      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2888      1.00000
      2      -4.2661      1.00000
      3      -2.4817      1.00000
      4      -1.8178      1.00000
      5       1.0891      1.00008
      6       1.5522      0.96369
      7       5.0402     -0.00000
      8       5.0980     -0.00000
      9       8.7385      0.00000
     10       8.8147      0.00000
     11       9.2252      0.00000
     12      10.9234      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2888      1.00000
      2      -4.2661      1.00000
      3      -2.4817      1.00000
      4      -1.8178      1.00000
      5       1.0891      1.00008
      6       1.5522      0.96369
      7       5.0402     -0.00000
      8       5.0980     -0.00000
      9       8.7385      0.00000
     10       8.8148      0.00000
     11       9.2252      0.00000
     12      10.9234      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2888      1.00000
      2      -4.2661      1.00000
      3      -2.4817      1.00000
      4      -1.8178      1.00000
      5       1.0891      1.00008
      6       1.5522      0.96369
      7       5.0402     -0.00000
      8       5.0980     -0.00000
      9       8.7385      0.00000
     10       8.8147      0.00000
     11       9.2252      0.00000
     12      10.9234      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1896      1.00000
      2      -9.1051      1.00000
      3      -5.8114      1.00000
      4      -1.6817      1.00000
      5       2.9593     -0.00000
      6       5.3849     -0.00000
      7       5.7309     -0.00000
      8       9.4462      0.00000
      9       9.8095      0.00000
     10      10.5645      0.00000
     11      10.5884      0.00000
     12      11.8457      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1896      1.00000
      2      -9.1051      1.00000
      3      -5.8114      1.00000
      4      -1.6817      1.00000
      5       2.9593     -0.00000
      6       5.3849     -0.00000
      7       5.7309     -0.00000
      8       9.4462      0.00000
      9       9.8095      0.00000
     10      10.5645      0.00000
     11      10.5884      0.00000
     12      11.8457      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1896      1.00000
      2      -9.1051      1.00000
      3      -5.8114      1.00000
      4      -1.6817      1.00000
      5       2.9593     -0.00000
      6       5.3849     -0.00000
      7       5.7309     -0.00000
      8       9.4462      0.00000
      9       9.8095      0.00000
     10      10.5645      0.00000
     11      10.5884      0.00000
     12      11.8457      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9591      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5845      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9591      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5845      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9591      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5845      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9591      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5845      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9591      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5845      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9591      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5845      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3191      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0459     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2284      0.00000
     10       8.5592      0.00000
     11       8.7114      0.00000
     12       9.1379      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3191      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0459     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2284      0.00000
     10       8.5592      0.00000
     11       8.7114      0.00000
     12       9.1379      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3191      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0459     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2284      0.00000
     10       8.5592      0.00000
     11       8.7114      0.00000
     12       9.1379      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3191      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0459     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2284      0.00000
     10       8.5592      0.00000
     11       8.7114      0.00000
     12       9.1379      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3191      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0459     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2284      0.00000
     10       8.5592      0.00000
     11       8.7114      0.00000
     12       9.1379      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3191      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0459     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2284      0.00000
     10       8.5592      0.00000
     11       8.7114      0.00000
     12       9.1379      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1855      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1855      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1855      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1855      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1855      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1855      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3121      1.00000
      2      -7.2146      1.00000
      3      -3.8954      1.00000
      4       0.1777      1.00000
      5       4.3432     -0.00000
      6       5.3811     -0.00000
      7       5.8092     -0.00000
      8       7.0015     -0.00000
      9       7.1829      0.00000
     10       7.3425      0.00000
     11       7.8505      0.00000
     12      10.3991      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3121      1.00000
      2      -7.2146      1.00000
      3      -3.8954      1.00000
      4       0.1777      1.00000
      5       4.3432     -0.00000
      6       5.3811     -0.00000
      7       5.8092     -0.00000
      8       7.0015     -0.00000
      9       7.1829      0.00000
     10       7.3425      0.00000
     11       7.8505      0.00000
     12      10.3995      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3121      1.00000
      2      -7.2146      1.00000
      3      -3.8954      1.00000
      4       0.1777      1.00000
      5       4.3432     -0.00000
      6       5.3811     -0.00000
      7       5.8092     -0.00000
      8       7.0015     -0.00000
      9       7.1829      0.00000
     10       7.3425      0.00000
     11       7.8505      0.00000
     12      10.3999      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8484      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5039      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8484      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5039      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8484      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5039      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8484      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5039      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8484      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5039      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8484      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5039      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2447     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2447     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2447     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2447     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2447     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2447     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6758      1.00000
      2      -3.6425      1.00000
      3      -1.8823      1.00000
      4      -1.1941      1.00000
      5       1.6518      0.67564
      6       2.0036     -0.02556
      7       3.8527     -0.00000
      8       5.5005     -0.00000
      9       5.7067     -0.00000
     10       6.0540     -0.00000
     11       8.7774      0.00000
     12       9.2746      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6758      1.00000
      2      -3.6425      1.00000
      3      -1.8823      1.00000
      4      -1.1941      1.00000
      5       1.6518      0.67564
      6       2.0036     -0.02556
      7       3.8527     -0.00000
      8       5.5005     -0.00000
      9       5.7067     -0.00000
     10       6.0540     -0.00000
     11       8.7774      0.00000
     12       9.2746      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6758      1.00000
      2      -3.6425      1.00000
      3      -1.8823      1.00000
      4      -1.1941      1.00000
      5       1.6518      0.67564
      6       2.0036     -0.02556
      7       3.8527     -0.00000
      8       5.5005     -0.00000
      9       5.7067     -0.00000
     10       6.0540     -0.00000
     11       8.7774      0.00000
     12       9.2746      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1734      1.00000
      2      -4.0630      1.00000
      3      -0.8398      1.00000
      4       1.1287      1.00024
      5       1.5048      1.01856
      6       2.9645     -0.00000
      7       3.5711     -0.00000
      8       3.8815     -0.00000
      9       6.4930     -0.00000
     10       6.8554     -0.00000
     11       7.3669      0.00000
     12       9.6674      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1734      1.00000
      2      -4.0630      1.00000
      3      -0.8398      1.00000
      4       1.1287      1.00024
      5       1.5048      1.01856
      6       2.9645     -0.00000
      7       3.5711     -0.00000
      8       3.8815     -0.00000
      9       6.4930     -0.00000
     10       6.8554     -0.00000
     11       7.3669      0.00000
     12       9.6674      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1734      1.00000
      2      -4.0630      1.00000
      3      -0.8398      1.00000
      4       1.1287      1.00024
      5       1.5048      1.01856
      6       2.9645     -0.00000
      7       3.5711     -0.00000
      8       3.8815     -0.00000
      9       6.4930     -0.00000
     10       6.8554     -0.00000
     11       7.3669      0.00000
     12       9.6674      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0149      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81790
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0149      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81790
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0149      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81790
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0149      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81790
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0149      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81790
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0149      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81790
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8291      1.00000
      2      -1.8264      1.00000
      3      -1.7553      1.00000
      4      -0.3399      1.00000
      5       0.6043      1.00000
      6       0.6048      1.00000
      7       3.7315     -0.00000
      8       3.7316     -0.00000
      9       4.2570     -0.00000
     10       7.2788      0.00000
     11       7.2793      0.00000
     12       7.3517      0.00000
 Fermi energy:         1.6945288340

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8146      1.00000
      2      -9.7337      1.00000
      3      -6.4494      1.00000
      4      -2.3067      1.00000
      5       2.4279     -0.00000
      6       4.8759     -0.00000
      7       5.2241     -0.00000
      8       9.1446      0.00000
      9       9.4099      0.00000
     10      14.9652      0.00000
     11      14.9657      0.00000
     12      15.0917      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6063      1.00000
      2      -9.5243      1.00000
      3      -6.2369      1.00000
      4      -2.0987      1.00000
      5       2.6059     -0.00000
      6       5.0470     -0.00000
      7       5.3938     -0.00000
      8       9.2849      0.00000
      9       9.5673      0.00000
     10      12.0991      0.00000
     11      13.3037      0.00000
     12      13.5859      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6063      1.00000
      2      -9.5243      1.00000
      3      -6.2369      1.00000
      4      -2.0987      1.00000
      5       2.6059     -0.00000
      6       5.0470     -0.00000
      7       5.3938     -0.00000
      8       9.2849      0.00000
      9       9.5673      0.00000
     10      12.0991      0.00000
     11      13.3037      0.00000
     12      13.5859      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6063      1.00000
      2      -9.5243      1.00000
      3      -6.2369      1.00000
      4      -2.0987      1.00000
      5       2.6059     -0.00000
      6       5.0470     -0.00000
      7       5.3938     -0.00000
      8       9.2849      0.00000
      9       9.5673      0.00000
     10      12.0991      0.00000
     11      13.3037      0.00000
     12      13.5859      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9812      1.00000
      2      -8.8953      1.00000
      3      -5.5984      1.00000
      4      -1.4728      1.00000
      5       3.1333     -0.00000
      6       5.5473     -0.00000
      7       5.8958     -0.00000
      8       8.4795      0.00000
      9       9.8351      0.00000
     10       9.9838      0.00000
     11      10.4206      0.00000
     12      11.8604      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9812      1.00000
      2      -8.8953      1.00000
      3      -5.5984      1.00000
      4      -1.4728      1.00000
      5       3.1333     -0.00000
      6       5.5473     -0.00000
      7       5.8958     -0.00000
      8       8.4795      0.00000
      9       9.8351      0.00000
     10       9.9838      0.00000
     11      10.4206      0.00000
     12      11.8604      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9812      1.00000
      2      -8.8953      1.00000
      3      -5.5984      1.00000
      4      -1.4728      1.00000
      5       3.1333     -0.00000
      6       5.5473     -0.00000
      7       5.8958     -0.00000
      8       8.4795      0.00000
      9       9.8351      0.00000
     10       9.9838      0.00000
     11      10.4206      0.00000
     12      11.8604      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9381      1.00000
      2      -7.8450      1.00000
      3      -4.5329      1.00000
      4      -0.4353      1.00000
      5       3.8952     -0.00000
      6       5.0736     -0.00000
      7       6.4918     -0.00000
      8       6.8107     -0.00000
      9       6.9423     -0.00000
     10       9.6038      0.00000
     11      10.6478      0.00000
     12      10.7200      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9381      1.00000
      2      -7.8450      1.00000
      3      -4.5329      1.00000
      4      -0.4353      1.00000
      5       3.8952     -0.00000
      6       5.0736     -0.00000
      7       6.4918     -0.00000
      8       6.8107     -0.00000
      9       6.9423     -0.00000
     10       9.6038      0.00000
     11      10.6478      0.00000
     12      10.7200      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9381      1.00000
      2      -7.8450      1.00000
      3      -4.5329      1.00000
      4      -0.4353      1.00000
      5       3.8952     -0.00000
      6       5.0736     -0.00000
      7       6.4918     -0.00000
      8       6.8107     -0.00000
      9       6.9423     -0.00000
     10       9.6038      0.00000
     11      10.6478      0.00000
     12      10.7200      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4744      1.00000
      2      -6.3712      1.00000
      3      -3.0527      1.00000
      4       0.7987      1.00000
      5       1.8602      0.00259
      6       3.6765     -0.00000
      7       5.3990     -0.00000
      8       6.6730     -0.00000
      9       7.7104      0.00000
     10       7.9681      0.00000
     11       9.8939      0.00000
     12      10.0835      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4744      1.00000
      2      -6.3712      1.00000
      3      -3.0527      1.00000
      4       0.7987      1.00000
      5       1.8602      0.00259
      6       3.6765     -0.00000
      7       5.3990     -0.00000
      8       6.6730     -0.00000
      9       7.7104      0.00000
     10       7.9681      0.00000
     11       9.8939      0.00000
     12      10.0835      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4744      1.00000
      2      -6.3712      1.00000
      3      -3.0527      1.00000
      4       0.7987      1.00000
      5       1.8602      0.00259
      6       3.6765     -0.00000
      7       5.3990     -0.00000
      8       6.6730     -0.00000
      9       7.7104      0.00000
     10       7.9681      0.00000
     11       9.8939      0.00000
     12      10.0835      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5856      1.00000
      2      -4.4793      1.00000
      3      -1.7525      1.00000
      4      -0.9639      1.00000
      5       0.7463      1.00000
      6       2.9286     -0.00000
      7       3.9482     -0.00000
      8       6.7726     -0.00000
      9       7.6293      0.00000
     10       9.1490      0.00000
     11       9.3930      0.00000
     12      11.0739      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5856      1.00000
      2      -4.4793      1.00000
      3      -1.7525      1.00000
      4      -0.9639      1.00000
      5       0.7463      1.00000
      6       2.9286     -0.00000
      7       3.9482     -0.00000
      8       6.7726     -0.00000
      9       7.6293      0.00000
     10       9.1490      0.00000
     11       9.3930      0.00000
     12      11.0780      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5856      1.00000
      2      -4.4793      1.00000
      3      -1.7525      1.00000
      4      -0.9639      1.00000
      5       0.7463      1.00000
      6       2.9286     -0.00000
      7       3.9482     -0.00000
      8       6.7726     -0.00000
      9       7.6293      0.00000
     10       9.1490      0.00000
     11       9.3930      0.00000
     12      11.0835      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2888      1.00000
      2      -4.2661      1.00000
      3      -2.4817      1.00000
      4      -1.8178      1.00000
      5       1.0891      1.00008
      6       1.5522      0.96370
      7       5.0402     -0.00000
      8       5.0980     -0.00000
      9       8.7385      0.00000
     10       8.8147      0.00000
     11       9.2252      0.00000
     12      10.9233      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2888      1.00000
      2      -4.2661      1.00000
      3      -2.4817      1.00000
      4      -1.8178      1.00000
      5       1.0891      1.00008
      6       1.5522      0.96370
      7       5.0402     -0.00000
      8       5.0980     -0.00000
      9       8.7385      0.00000
     10       8.8148      0.00000
     11       9.2252      0.00000
     12      10.9233      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2888      1.00000
      2      -4.2661      1.00000
      3      -2.4817      1.00000
      4      -1.8178      1.00000
      5       1.0891      1.00008
      6       1.5522      0.96370
      7       5.0402     -0.00000
      8       5.0980     -0.00000
      9       8.7385      0.00000
     10       8.8147      0.00000
     11       9.2252      0.00000
     12      10.9233      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1896      1.00000
      2      -9.1051      1.00000
      3      -5.8114      1.00000
      4      -1.6817      1.00000
      5       2.9593     -0.00000
      6       5.3849     -0.00000
      7       5.7309     -0.00000
      8       9.4462      0.00000
      9       9.8095      0.00000
     10      10.5645      0.00000
     11      10.5884      0.00000
     12      11.8457      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1896      1.00000
      2      -9.1051      1.00000
      3      -5.8114      1.00000
      4      -1.6817      1.00000
      5       2.9593     -0.00000
      6       5.3849     -0.00000
      7       5.7309     -0.00000
      8       9.4462      0.00000
      9       9.8095      0.00000
     10      10.5645      0.00000
     11      10.5884      0.00000
     12      11.8457      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1896      1.00000
      2      -9.1051      1.00000
      3      -5.8114      1.00000
      4      -1.6817      1.00000
      5       2.9593     -0.00000
      6       5.3849     -0.00000
      7       5.7309     -0.00000
      8       9.4462      0.00000
      9       9.8095      0.00000
     10      10.5645      0.00000
     11      10.5884      0.00000
     12      11.8457      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9592      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5846      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9592      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5846      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9592      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5846      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9592      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5846      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9592      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5846      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3556      1.00000
      2      -8.2656      1.00000
      3      -4.9592      1.00000
      4      -0.8480      1.00000
      5       3.6427     -0.00000
      6       5.9670     -0.00000
      7       6.3528     -0.00000
      8       7.0870     -0.00000
      9       8.6476      0.00000
     10       8.9677      0.00000
     11      10.2949      0.00000
     12      10.5846      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1027      1.00000
      2      -7.0036      1.00000
      3      -3.6834      1.00000
      4       0.3677      1.00000
      5       3.3541     -0.00000
      6       4.7859     -0.00000
      7       5.5023     -0.00000
      8       7.0774     -0.00000
      9       7.4263      0.00000
     10       7.8393      0.00000
     11       8.5658      0.00000
     12       9.7856      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3192      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0458     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2283      0.00000
     10       8.5593      0.00000
     11       8.7109      0.00000
     12       9.1372      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3192      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0458     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2283      0.00000
     10       8.5593      0.00000
     11       8.7109      0.00000
     12       9.1372      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3192      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0458     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2283      0.00000
     10       8.5593      0.00000
     11       8.7109      0.00000
     12       9.1372      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3192      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0458     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2283      0.00000
     10       8.5593      0.00000
     11       8.7109      0.00000
     12       9.1372      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3192      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0458     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2283      0.00000
     10       8.5593      0.00000
     11       8.7109      0.00000
     12       9.1372      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -5.3192      1.00000
      3      -2.0349      1.00000
      4       0.1163      1.00000
      5       2.0458     -0.01611
      6       2.4497     -0.00000
      7       5.3735     -0.00000
      8       6.1328     -0.00000
      9       7.2283      0.00000
     10       8.5593      0.00000
     11       8.7109      0.00000
     12       9.1372      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1853      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1854      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1854      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1854      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1854      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3269      1.00000
      2      -3.2499      1.00000
      3      -2.8167      1.00000
      4      -0.7733      1.00000
      5       0.4082      1.00000
      6       2.6892     -0.00000
      7       4.1396     -0.00000
      8       6.2494     -0.00000
      9       6.7636     -0.00000
     10       8.1503      0.00000
     11       8.8133      0.00000
     12      10.1855      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3122      1.00000
      2      -7.2146      1.00000
      3      -3.8954      1.00000
      4       0.1777      1.00000
      5       4.3432     -0.00000
      6       5.3811     -0.00000
      7       5.8092     -0.00000
      8       7.0015     -0.00000
      9       7.1829      0.00000
     10       7.3425      0.00000
     11       7.8505      0.00000
     12      10.3175      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3122      1.00000
      2      -7.2146      1.00000
      3      -3.8954      1.00000
      4       0.1777      1.00000
      5       4.3432     -0.00000
      6       5.3811     -0.00000
      7       5.8092     -0.00000
      8       7.0015     -0.00000
      9       7.1829      0.00000
     10       7.3425      0.00000
     11       7.8505      0.00000
     12      10.3978      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3122      1.00000
      2      -7.2146      1.00000
      3      -3.8954      1.00000
      4       0.1777      1.00000
      5       4.3432     -0.00000
      6       5.3811     -0.00000
      7       5.8092     -0.00000
      8       7.0015     -0.00000
      9       7.1829      0.00000
     10       7.3425      0.00000
     11       7.8505      0.00000
     12      10.3953      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8485      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5038      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8485      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5038      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8485      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5038      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8485      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5038      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8485      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5038      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8485      1.00000
      2      -5.7415      1.00000
      3      -2.4250      1.00000
      4       1.3848      1.02551
      5       2.4211     -0.00000
      6       4.1896     -0.00000
      7       4.4724     -0.00000
      8       5.8996     -0.00000
      9       6.6571     -0.00000
     10       7.3948      0.00000
     11       8.3394      0.00000
     12       8.5038      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2446     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2446     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2446     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2446     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2446     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9614      1.00000
      2      -3.8545      1.00000
      3      -1.1539      1.00000
      4      -0.3556      1.00000
      5       1.3245      1.01265
      6       3.2446     -0.00000
      7       4.0324     -0.00000
      8       4.6585     -0.00000
      9       6.0822     -0.00000
     10       7.4182      0.00000
     11       8.2613      0.00000
     12       8.9492      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6758      1.00000
      2      -3.6425      1.00000
      3      -1.8823      1.00000
      4      -1.1941      1.00000
      5       1.6518      0.67571
      6       2.0036     -0.02556
      7       3.8527     -0.00000
      8       5.5005     -0.00000
      9       5.7067     -0.00000
     10       6.0540     -0.00000
     11       8.7774      0.00000
     12       9.2746      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6758      1.00000
      2      -3.6425      1.00000
      3      -1.8823      1.00000
      4      -1.1941      1.00000
      5       1.6518      0.67570
      6       2.0036     -0.02556
      7       3.8527     -0.00000
      8       5.5005     -0.00000
      9       5.7067     -0.00000
     10       6.0540     -0.00000
     11       8.7774      0.00000
     12       9.2746      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6758      1.00000
      2      -3.6425      1.00000
      3      -1.8823      1.00000
      4      -1.1941      1.00000
      5       1.6518      0.67570
      6       2.0036     -0.02556
      7       3.8527     -0.00000
      8       5.5005     -0.00000
      9       5.7067     -0.00000
     10       6.0540     -0.00000
     11       8.7774      0.00000
     12       9.2746      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1734      1.00000
      2      -4.0630      1.00000
      3      -0.8398      1.00000
      4       1.1287      1.00024
      5       1.5048      1.01856
      6       2.9645     -0.00000
      7       3.5711     -0.00000
      8       3.8815     -0.00000
      9       6.4930     -0.00000
     10       6.8554     -0.00000
     11       7.3669      0.00000
     12       9.6674      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1734      1.00000
      2      -4.0630      1.00000
      3      -0.8398      1.00000
      4       1.1287      1.00024
      5       1.5048      1.01856
      6       2.9645     -0.00000
      7       3.5711     -0.00000
      8       3.8815     -0.00000
      9       6.4930     -0.00000
     10       6.8554     -0.00000
     11       7.3669      0.00000
     12       9.6674      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1734      1.00000
      2      -4.0630      1.00000
      3      -0.8398      1.00000
      4       1.1287      1.00024
      5       1.5048      1.01856
      6       2.9645     -0.00000
      7       3.5711     -0.00000
      8       3.8815     -0.00000
      9       6.4930     -0.00000
     10       6.8554     -0.00000
     11       7.3669      0.00000
     12       9.6674      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0150      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81794
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0150      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81794
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0150      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81794
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0150      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81794
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0150      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81794
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0799      1.00000
      2      -2.0150      1.00000
      3      -1.5988      1.00000
      4       0.3730      1.00000
      5       0.7767      1.00000
      6       1.6119      0.81794
      7       3.1777     -0.00000
      8       4.1704     -0.00000
      9       5.3316     -0.00000
     10       6.3201     -0.00000
     11       7.4574      0.00000
     12       8.9770      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8291      1.00000
      2      -1.8264      1.00000
      3      -1.7553      1.00000
      4      -0.3399      1.00000
      5       0.6043      1.00000
      6       0.6048      1.00000
      7       3.7314     -0.00000
      8       3.7316     -0.00000
      9       4.2570     -0.00000
     10       7.2788      0.00000
     11       7.2793      0.00000
     12       7.3517      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
  8.112  13.849  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.849  23.637  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.112  13.849   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.849  23.637   0.000  -0.004   0.000   0.000  -0.013   0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
116.176 -62.054   0.000   0.025  -0.000  -0.000  -0.041   0.000
-62.054  33.146  -0.000  -0.022   0.000   0.000   0.023  -0.000
  0.000  -0.000   2.116   0.000  -0.000  -0.328  -0.000   0.000
  0.025  -0.022   0.000   1.735  -0.000  -0.000  -0.266   0.000
 -0.000   0.000  -0.000  -0.000   2.116   0.000   0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.041   0.023  -0.000  -0.266   0.000   0.000   0.041  -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      0.0011: real time      0.0011
    FORHF :  cpu time    128.2132: real time    129.0137
    FORNL :  cpu time      0.2831: real time      0.2863
    FORCOR:  cpu time      1.7747: real time      1.7837
    OFIELD:  cpu time      0.0004: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.296E-06 0.458E-06 0.121E+03   -.921E-13 -.543E-13 -.120E+03   0.327E-06 -.485E-06 -.143E+01
   -.206E-06 -.291E-06 0.474E-01   0.134E-12 0.854E-13 -.424E-01   0.120E-06 0.366E-06 -.456E-02
   -.114E-05 -.100E-05 -.121E+03   -.478E-13 -.316E-13 0.120E+03   0.146E-05 0.120E-05 0.148E+01
 -----------------------------------------------------------------------------------------------
   -.211E-05 -.111E-05 -.147E-01   -.554E-14 -.486E-15 0.142E-13   0.191E-05 0.108E-05 0.388E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000      0.017788
      2.85746      1.64976      2.33169        -0.000000     -0.000000     -0.007963
      0.00000      0.00000      4.66022         0.000000      0.000000     -0.009825
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.026643


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07706918 eV

  energy  without entropy=       -8.07808085  energy(sigma->0) =       -8.07740640
 
 d Force = 0.1488590E-04[ 0.142E-04, 0.156E-04]  d Energy = 0.2553477E-04-0.106E-04
 d Force =-0.1017413E+00[-0.102E+00,-0.102E+00]  d Ewald  =-0.1017413E+00 0.185E-09


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


    POTLOK:  cpu time      1.7690: real time      1.7781


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.772E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3343
 eigenvalue spectrum of G is  2.3343  2.3343


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


    WAVPRE:  cpu time      0.0046: real time     16.8180
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0489: real time      0.0492
    POTLOK:  cpu time      1.7741: real time      1.7840
    EDDIAG:  cpu time    225.7942: real time    227.3831
    CHARGE:  cpu time      0.1436: real time      0.1448
 writing wavefunctions
     LOOP+:  cpu time   1501.6188: real time   1556.2159


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


    POTLOK:  cpu time      0.5523: real time      0.5566
    SETDIJ:  cpu time      1.2025: real time      1.2071
    TRIAL :  cpu time    226.2729: real time    227.8791
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1449: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time    228.1818: real time    229.7983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9187768E-03  (-0.3869321E-03)
 number of electron       9.0000000 magnetization      -0.0000054
 augmentation part       -0.0019260 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.50701554
  -exchange      EXHF   =        19.72244591
  -V(xc)+E(xc)   XCENC  =       -50.23635640
  PAW double counting   =     62047.68965048   -61987.11788464
  entropy T*S    EENTRO =         0.00080549
  eigenvalues    EBANDS =       -32.47233338
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07614166 eV

  energy without entropy =       -8.07694715  energy(sigma->0) =       -8.07641016
  exchange ACFDT corr.  =        -0.00169010  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5517: real time      0.5558
    SETDIJ:  cpu time      1.2021: real time      1.2073
    TRIAL :  cpu time    226.5362: real time    228.1242
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1443: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time    228.4378: real time    230.0364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3357686E-03  (-0.3561519E-03)
 number of electron       9.0000000 magnetization      -0.0000053
 augmentation part       -0.0019146 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.60088636
  -exchange      EXHF   =        19.72346530
  -V(xc)+E(xc)   XCENC  =       -50.23600162
  PAW double counting   =     62050.60720237   -61990.03543981
  entropy T*S    EENTRO =         0.00079031
  eigenvalues    EBANDS =       -32.38015362
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07647743 eV

  energy without entropy =       -8.07726774  energy(sigma->0) =       -8.07674087
  exchange ACFDT corr.  =        -0.00169202  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5524: real time      0.5565
    SETDIJ:  cpu time      1.2020: real time      1.2068
    TRIAL :  cpu time    226.4801: real time    228.0610
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1457: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time    228.3841: real time    229.9750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2917812E-03  (-0.2154469E-03)
 number of electron       9.0000000 magnetization      -0.0000052
 augmentation part       -0.0019048 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.69226663
  -exchange      EXHF   =        19.72453376
  -V(xc)+E(xc)   XCENC  =       -50.23562309
  PAW double counting   =     62054.14470384   -61993.57292454
  entropy T*S    EENTRO =         0.00078370
  eigenvalues    EBANDS =       -32.29051367
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07676921 eV

  energy without entropy =       -8.07755291  energy(sigma->0) =       -8.07703044
  exchange ACFDT corr.  =        -0.00169381  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5564
    SETDIJ:  cpu time      1.2022: real time      1.2069
    TRIAL :  cpu time    226.4748: real time    228.0540
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1446: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time    228.3772: real time    229.9669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761347E-03  (-0.1228004E-03)
 number of electron       9.0000000 magnetization      -0.0000051
 augmentation part       -0.0018983 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.73539260
  -exchange      EXHF   =        19.72516537
  -V(xc)+E(xc)   XCENC  =       -50.23539997
  PAW double counting   =     62055.11780248   -61994.54598042
  entropy T*S    EENTRO =         0.00078509
  eigenvalues    EBANDS =       -32.24845472
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07694534 eV

  energy without entropy =       -8.07773044  energy(sigma->0) =       -8.07720704
  exchange ACFDT corr.  =        -0.00169428  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5525: real time      0.5565
    SETDIJ:  cpu time      1.2131: real time      1.2179
    TRIAL :  cpu time    226.3793: real time    227.9803
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1450: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time    228.2934: real time    229.9044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019614E-03  (-0.7100461E-04)
 number of electron       9.0000000 magnetization      -0.0000050
 augmentation part       -0.0018945 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.73295397
  -exchange      EXHF   =        19.72532798
  -V(xc)+E(xc)   XCENC  =       -50.23534748
  PAW double counting   =     62052.90194413   -61992.33009188
  entropy T*S    EENTRO =         0.00078977
  eigenvalues    EBANDS =       -32.25124201
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07704731 eV

  energy without entropy =       -8.07783707  energy(sigma->0) =       -8.07731056
  exchange ACFDT corr.  =        -0.00169360  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5522: real time      0.5564
    SETDIJ:  cpu time      1.2221: real time      1.2269
    TRIAL :  cpu time    226.6409: real time    228.2343
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1454: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time    228.5641: real time    230.1676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5940623E-04  (-0.4173692E-04)
 number of electron       9.0000000 magnetization      -0.0000050
 augmentation part       -0.0018928 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.70934367
  -exchange      EXHF   =        19.72521842
  -V(xc)+E(xc)   XCENC  =       -50.23539174
  PAW double counting   =     62048.57602661   -61988.00414455
  entropy T*S    EENTRO =         0.00079347
  eigenvalues    EBANDS =       -32.27479238
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07710671 eV

  energy without entropy =       -8.07790018  energy(sigma->0) =       -8.07737120
  exchange ACFDT corr.  =        -0.00169262  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5518: real time      0.5559
    SETDIJ:  cpu time      1.2011: real time      1.2059
    TRIAL :  cpu time    226.4216: real time    228.0118
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1441: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    228.3221: real time    229.9221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3526450E-04  (-0.2619038E-04)
 number of electron       9.0000000 magnetization      -0.0000049
 augmentation part       -0.0018925 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.68725855
  -exchange      EXHF   =        19.72505252
  -V(xc)+E(xc)   XCENC  =       -50.23545502
  PAW double counting   =     62043.58693921   -61983.01505431
  entropy T*S    EENTRO =         0.00079448
  eigenvalues    EBANDS =       -32.29669011
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07714198 eV

  energy without entropy =       -8.07793646  energy(sigma->0) =       -8.07740680
  exchange ACFDT corr.  =        -0.00169202  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5522: real time      0.5562
    SETDIJ:  cpu time      1.2225: real time      1.2272
    TRIAL :  cpu time    226.3066: real time    227.8960
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1452: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time    228.2301: real time    229.8293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2275035E-04  (-0.1832611E-04)
 number of electron       9.0000000 magnetization      -0.0000048
 augmentation part       -0.0018931 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.67723800
  -exchange      EXHF   =        19.72495108
  -V(xc)+E(xc)   XCENC  =       -50.23549411
  PAW double counting   =     62038.36279866   -61977.79090435
  entropy T*S    EENTRO =         0.00079328
  eigenvalues    EBANDS =       -32.30660330
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07716473 eV

  energy without entropy =       -8.07795800  energy(sigma->0) =       -8.07742915
  exchange ACFDT corr.  =        -0.00169201  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5528: real time      0.5568
    SETDIJ:  cpu time      1.2241: real time      1.2290
    TRIAL :  cpu time    226.9635: real time    228.5713
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1454: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time    228.8890: real time    230.5068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1621608E-04  (-0.1309013E-04)
 number of electron       9.0000000 magnetization      -0.0000047
 augmentation part       -0.0018941 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.67818650
  -exchange      EXHF   =        19.72493118
  -V(xc)+E(xc)   XCENC  =       -50.23550386
  PAW double counting   =     62033.44820311   -61972.87631164
  entropy T*S    EENTRO =         0.00079126
  eigenvalues    EBANDS =       -32.30563732
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07718094 eV

  energy without entropy =       -8.07797220  energy(sigma->0) =       -8.07744470
  exchange ACFDT corr.  =        -0.00169241  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5516: real time      0.5562
    SETDIJ:  cpu time      1.2223: real time      1.2273
    TRIAL :  cpu time    226.6245: real time    228.2367
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1447: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time    228.5466: real time    230.1696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1156428E-04  (-0.8962267E-05)
 number of electron       9.0000000 magnetization      -0.0000046
 augmentation part       -0.0018950 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.68384374
  -exchange      EXHF   =        19.72495709
  -V(xc)+E(xc)   XCENC  =       -50.23549677
  PAW double counting   =     62029.01727226   -61968.44536702
  entropy T*S    EENTRO =         0.00078958
  eigenvalues    EBANDS =       -32.30003641
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07719251 eV

  energy without entropy =       -8.07798208  energy(sigma->0) =       -8.07745570
  exchange ACFDT corr.  =        -0.00169294  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5528: real time      0.5568
    SETDIJ:  cpu time      1.2245: real time      1.2298
    TRIAL :  cpu time    226.1555: real time    227.7612
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    226.4062: real time    227.9804
    CHARGE:  cpu time      0.1438: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    454.4865: real time    457.6768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7925380E-05  (-0.5922977E-05)
 number of electron       9.0000000 magnetization      -0.0000045
 augmentation part       -0.0018954 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.61863460
  -Hartree energ DENC   =      -329.68870609
  -exchange      EXHF   =        19.72500888
  -V(xc)+E(xc)   XCENC  =       -50.23548577
  PAW double counting   =     62025.37860057   -61964.80669649
  entropy T*S    EENTRO =         0.00078866
  eigenvalues    EBANDS =       -32.29522324
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07720043 eV

  energy without entropy =       -8.07798909  energy(sigma->0) =       -8.07746332
  exchange ACFDT corr.  =        -0.00169336  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8718


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1965       2 -71.1268       3 -71.1949
 
 
 
 E-fermi :   1.6953     XC(G=0):  -4.3882     alpha+bet : -7.1006

 Fermi energy:         1.6952703756

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8262      1.00000
      2      -9.7398      1.00000
      3      -6.4439      1.00000
      4      -2.3052      1.00000
      5       2.4361     -0.00000
      6       4.8788     -0.00000
      7       5.2259     -0.00000
      8       9.1499      0.00000
      9       9.4085      0.00000
     10      14.9540      0.00000
     11      14.9548      0.00000
     12      15.0803      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6179      1.00000
      2      -9.5303      1.00000
      3      -6.2314      1.00000
      4      -2.0973      1.00000
      5       2.6141     -0.00000
      6       5.0499     -0.00000
      7       5.3956     -0.00000
      8       9.2898      0.00000
      9       9.5659      0.00000
     10      12.0885      0.00000
     11      13.2923      0.00000
     12      13.5802      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6179      1.00000
      2      -9.5303      1.00000
      3      -6.2314      1.00000
      4      -2.0973      1.00000
      5       2.6141     -0.00000
      6       5.0499     -0.00000
      7       5.3956     -0.00000
      8       9.2898      0.00000
      9       9.5659      0.00000
     10      12.0885      0.00000
     11      13.2923      0.00000
     12      13.5802      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6179      1.00000
      2      -9.5303      1.00000
      3      -6.2314      1.00000
      4      -2.0973      1.00000
      5       2.6141     -0.00000
      6       5.0499     -0.00000
      7       5.3956     -0.00000
      8       9.2898      0.00000
      9       9.5659      0.00000
     10      12.0885      0.00000
     11      13.2923      0.00000
     12      13.5802      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -8.9014      1.00000
      3      -5.5928      1.00000
      4      -1.4713      1.00000
      5       3.1413     -0.00000
      6       5.5499     -0.00000
      7       5.8973     -0.00000
      8       8.4688      0.00000
      9       9.8385      0.00000
     10       9.9833      0.00000
     11      10.4153      0.00000
     12      11.8489      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -8.9014      1.00000
      3      -5.5928      1.00000
      4      -1.4713      1.00000
      5       3.1413     -0.00000
      6       5.5499     -0.00000
      7       5.8973     -0.00000
      8       8.4688      0.00000
      9       9.8385      0.00000
     10       9.9833      0.00000
     11      10.4153      0.00000
     12      11.8489      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -8.9014      1.00000
      3      -5.5928      1.00000
      4      -1.4713      1.00000
      5       3.1413     -0.00000
      6       5.5499     -0.00000
      7       5.8973     -0.00000
      8       8.4688      0.00000
      9       9.8385      0.00000
     10       9.9833      0.00000
     11      10.4153      0.00000
     12      11.8489      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9498      1.00000
      2      -7.8511      1.00000
      3      -4.5272      1.00000
      4      -0.4337      1.00000
      5       3.8998     -0.00000
      6       5.0651     -0.00000
      7       6.4935     -0.00000
      8       6.8114     -0.00000
      9       6.9383     -0.00000
     10       9.6084      0.00000
     11      10.6493      0.00000
     12      10.7084      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9498      1.00000
      2      -7.8511      1.00000
      3      -4.5272      1.00000
      4      -0.4337      1.00000
      5       3.8998     -0.00000
      6       5.0651     -0.00000
      7       6.4935     -0.00000
      8       6.8114     -0.00000
      9       6.9383     -0.00000
     10       9.6084      0.00000
     11      10.6493      0.00000
     12      10.7084      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9498      1.00000
      2      -7.8511      1.00000
      3      -4.5272      1.00000
      4      -0.4337      1.00000
      5       3.8998     -0.00000
      6       5.0651     -0.00000
      7       6.4935     -0.00000
      8       6.8114     -0.00000
      9       6.9383     -0.00000
     10       9.6084      0.00000
     11      10.6493      0.00000
     12      10.7084      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4863      1.00000
      2      -6.3774      1.00000
      3      -3.0471      1.00000
      4       0.7966      1.00000
      5       1.8513      0.01591
      6       3.6704     -0.00000
      7       5.4070     -0.00000
      8       6.6784     -0.00000
      9       7.7123      0.00000
     10       7.9700      0.00000
     11       9.8822      0.00000
     12      10.0832      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4863      1.00000
      2      -6.3774      1.00000
      3      -3.0471      1.00000
      4       0.7966      1.00000
      5       1.8513      0.01591
      6       3.6704     -0.00000
      7       5.4070     -0.00000
      8       6.6784     -0.00000
      9       7.7123      0.00000
     10       7.9700      0.00000
     11       9.8822      0.00000
     12      10.0832      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4863      1.00000
      2      -6.3774      1.00000
      3      -3.0471      1.00000
      4       0.7966      1.00000
      5       1.8513      0.01591
      6       3.6704     -0.00000
      7       5.4070     -0.00000
      8       6.6784     -0.00000
      9       7.7123      0.00000
     10       7.9700      0.00000
     11       9.8822      0.00000
     12      10.0832      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5979      1.00000
      2      -4.4857      1.00000
      3      -1.7612      1.00000
      4      -0.9632      1.00000
      5       0.7411      1.00000
      6       2.9298     -0.00000
      7       3.9542     -0.00000
      8       6.7800     -0.00000
      9       7.6306      0.00000
     10       9.1500      0.00000
     11       9.3814      0.00000
     12      11.0737      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5979      1.00000
      2      -4.4857      1.00000
      3      -1.7612      1.00000
      4      -0.9632      1.00000
      5       0.7411      1.00000
      6       2.9298     -0.00000
      7       3.9542     -0.00000
      8       6.7800     -0.00000
      9       7.6306      0.00000
     10       9.1500      0.00000
     11       9.3814      0.00000
     12      11.0789      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5979      1.00000
      2      -4.4857      1.00000
      3      -1.7612      1.00000
      4      -0.9632      1.00000
      5       0.7411      1.00000
      6       2.9298     -0.00000
      7       3.9542     -0.00000
      8       6.7800     -0.00000
      9       7.6306      0.00000
     10       9.1500      0.00000
     11       9.3814      0.00000
     12      11.0790      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3012      1.00000
      2      -4.2791      1.00000
      3      -2.4893      1.00000
      4      -1.8229      1.00000
      5       1.0947      1.00009
      6       1.5581      0.95577
      7       5.0411     -0.00000
      8       5.1009     -0.00000
      9       8.7469      0.00000
     10       8.8168      0.00000
     11       9.2135      0.00000
     12      10.9167      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3012      1.00000
      2      -4.2791      1.00000
      3      -2.4893      1.00000
      4      -1.8229      1.00000
      5       1.0947      1.00009
      6       1.5581      0.95577
      7       5.0411     -0.00000
      8       5.1009     -0.00000
      9       8.7469      0.00000
     10       8.8168      0.00000
     11       9.2135      0.00000
     12      10.9167      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3012      1.00000
      2      -4.2791      1.00000
      3      -2.4893      1.00000
      4      -1.8229      1.00000
      5       1.0947      1.00009
      6       1.5581      0.95577
      7       5.0411     -0.00000
      8       5.1009     -0.00000
      9       8.7469      0.00000
     10       8.8168      0.00000
     11       9.2135      0.00000
     12      10.9167      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2012      1.00000
      2      -9.1112      1.00000
      3      -5.8059      1.00000
      4      -1.6802      1.00000
      5       2.9673     -0.00000
      6       5.3877     -0.00000
      7       5.7325     -0.00000
      8       9.4471      0.00000
      9       9.8064      0.00000
     10      10.5561      0.00000
     11      10.5816      0.00000
     12      11.8388      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2012      1.00000
      2      -9.1112      1.00000
      3      -5.8059      1.00000
      4      -1.6802      1.00000
      5       2.9673     -0.00000
      6       5.3877     -0.00000
      7       5.7325     -0.00000
      8       9.4471      0.00000
      9       9.8064      0.00000
     10      10.5561      0.00000
     11      10.5816      0.00000
     12      11.8388      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2012      1.00000
      2      -9.1112      1.00000
      3      -5.8059      1.00000
      4      -1.6802      1.00000
      5       2.9673     -0.00000
      6       5.3877     -0.00000
      7       5.7325     -0.00000
      8       9.4471      0.00000
      9       9.8064      0.00000
     10      10.5561      0.00000
     11      10.5816      0.00000
     12      11.8388      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5739      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5739      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5739      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5739      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5739      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5739      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7042      0.00000
     12       9.1329      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7042      0.00000
     12       9.1329      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7042      0.00000
     12       9.1329      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7042      0.00000
     12       9.1329      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7042      0.00000
     12       9.1329      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7042      0.00000
     12       9.1329      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7557     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1904      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7557     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1904      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7557     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1905      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7557     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1905      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7557     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1904      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7557     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1904      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3240      1.00000
      2      -7.2207      1.00000
      3      -3.8898      1.00000
      4       0.1793      1.00000
      5       4.3464     -0.00000
      6       5.3700     -0.00000
      7       5.8015     -0.00000
      8       6.9986     -0.00000
      9       7.1806      0.00000
     10       7.3435      0.00000
     11       7.8483      0.00000
     12      10.4049      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3240      1.00000
      2      -7.2207      1.00000
      3      -3.8898      1.00000
      4       0.1793      1.00000
      5       4.3464     -0.00000
      6       5.3700     -0.00000
      7       5.8015     -0.00000
      8       6.9986     -0.00000
      9       7.1806      0.00000
     10       7.3435      0.00000
     11       7.8483      0.00000
     12      10.4054      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3240      1.00000
      2      -7.2207      1.00000
      3      -3.8898      1.00000
      4       0.1793      1.00000
      5       4.3464     -0.00000
      6       5.3700     -0.00000
      7       5.8015     -0.00000
      8       6.9986     -0.00000
      9       7.1806      0.00000
     10       7.3435      0.00000
     11       7.8483      0.00000
     12      10.4061      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9736      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9736      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9736      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9736      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9736      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9736      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6881      1.00000
      2      -3.6554      1.00000
      3      -1.8900      1.00000
      4      -1.1992      1.00000
      5       1.6569      0.66054
      6       2.0069     -0.02513
      7       3.8439     -0.00000
      8       5.4999     -0.00000
      9       5.7072     -0.00000
     10       6.0520     -0.00000
     11       8.7834      0.00000
     12       9.2843      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6881      1.00000
      2      -3.6554      1.00000
      3      -1.8900      1.00000
      4      -1.1992      1.00000
      5       1.6569      0.66054
      6       2.0069     -0.02513
      7       3.8439     -0.00000
      8       5.4999     -0.00000
      9       5.7072     -0.00000
     10       6.0520     -0.00000
     11       8.7834      0.00000
     12       9.2843      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6881      1.00000
      2      -3.6554      1.00000
      3      -1.8900      1.00000
      4      -1.1992      1.00000
      5       1.6569      0.66054
      6       2.0069     -0.02513
      7       3.8439     -0.00000
      8       5.4999     -0.00000
      9       5.7072     -0.00000
     10       6.0520     -0.00000
     11       8.7834      0.00000
     12       9.2843      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1856      1.00000
      2      -4.0694      1.00000
      3      -0.8358      1.00000
      4       1.1170      1.00017
      5       1.4935      1.02625
      6       2.9581     -0.00000
      7       3.5711     -0.00000
      8       3.8769     -0.00000
      9       6.4985     -0.00000
     10       6.8615     -0.00000
     11       7.3761      0.00000
     12       9.6577      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1856      1.00000
      2      -4.0694      1.00000
      3      -0.8358      1.00000
      4       1.1170      1.00017
      5       1.4935      1.02625
      6       2.9581     -0.00000
      7       3.5711     -0.00000
      8       3.8769     -0.00000
      9       6.4985     -0.00000
     10       6.8615     -0.00000
     11       7.3761      0.00000
     12       9.6577      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1856      1.00000
      2      -4.0694      1.00000
      3      -0.8358      1.00000
      4       1.1171      1.00017
      5       1.4935      1.02625
      6       2.9581     -0.00000
      7       3.5711     -0.00000
      8       3.8769     -0.00000
      9       6.4985     -0.00000
     10       6.8615     -0.00000
     11       7.3761      0.00000
     12       9.6577      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81940
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81941
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81940
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81940
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81941
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81941
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8411      1.00000
      2      -1.8389      1.00000
      3      -1.7684      1.00000
      4      -0.3488      1.00000
      5       0.5989      1.00000
      6       0.6003      1.00000
      7       3.7355     -0.00000
      8       3.7378     -0.00000
      9       4.2638     -0.00000
     10       7.2803      0.00000
     11       7.2816      0.00000
     12       7.3554      0.00000
 Fermi energy:         1.6952703756

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8262      1.00000
      2      -9.7398      1.00000
      3      -6.4439      1.00000
      4      -2.3052      1.00000
      5       2.4361     -0.00000
      6       4.8788     -0.00000
      7       5.2259     -0.00000
      8       9.1499      0.00000
      9       9.4085      0.00000
     10      14.9540      0.00000
     11      14.9544      0.00000
     12      15.0803      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6179      1.00000
      2      -9.5303      1.00000
      3      -6.2314      1.00000
      4      -2.0973      1.00000
      5       2.6141     -0.00000
      6       5.0499     -0.00000
      7       5.3956     -0.00000
      8       9.2897      0.00000
      9       9.5659      0.00000
     10      12.0885      0.00000
     11      13.2923      0.00000
     12      13.5802      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6179      1.00000
      2      -9.5303      1.00000
      3      -6.2314      1.00000
      4      -2.0973      1.00000
      5       2.6141     -0.00000
      6       5.0499     -0.00000
      7       5.3956     -0.00000
      8       9.2897      0.00000
      9       9.5659      0.00000
     10      12.0885      0.00000
     11      13.2923      0.00000
     12      13.5802      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6179      1.00000
      2      -9.5303      1.00000
      3      -6.2314      1.00000
      4      -2.0973      1.00000
      5       2.6141     -0.00000
      6       5.0499     -0.00000
      7       5.3956     -0.00000
      8       9.2897      0.00000
      9       9.5659      0.00000
     10      12.0885      0.00000
     11      13.2923      0.00000
     12      13.5802      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -8.9014      1.00000
      3      -5.5928      1.00000
      4      -1.4713      1.00000
      5       3.1412     -0.00000
      6       5.5499     -0.00000
      7       5.8973     -0.00000
      8       8.4688      0.00000
      9       9.8385      0.00000
     10       9.9833      0.00000
     11      10.4153      0.00000
     12      11.8489      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -8.9014      1.00000
      3      -5.5928      1.00000
      4      -1.4713      1.00000
      5       3.1412     -0.00000
      6       5.5499     -0.00000
      7       5.8973     -0.00000
      8       8.4688      0.00000
      9       9.8385      0.00000
     10       9.9833      0.00000
     11      10.4153      0.00000
     12      11.8489      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -8.9014      1.00000
      3      -5.5928      1.00000
      4      -1.4713      1.00000
      5       3.1412     -0.00000
      6       5.5499     -0.00000
      7       5.8973     -0.00000
      8       8.4688      0.00000
      9       9.8385      0.00000
     10       9.9833      0.00000
     11      10.4153      0.00000
     12      11.8489      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -7.8511      1.00000
      3      -4.5272      1.00000
      4      -0.4337      1.00000
      5       3.8998     -0.00000
      6       5.0651     -0.00000
      7       6.4935     -0.00000
      8       6.8114     -0.00000
      9       6.9383     -0.00000
     10       9.6084      0.00000
     11      10.6493      0.00000
     12      10.7084      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -7.8511      1.00000
      3      -4.5272      1.00000
      4      -0.4337      1.00000
      5       3.8998     -0.00000
      6       5.0651     -0.00000
      7       6.4935     -0.00000
      8       6.8114     -0.00000
      9       6.9383     -0.00000
     10       9.6084      0.00000
     11      10.6493      0.00000
     12      10.7084      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -7.8511      1.00000
      3      -4.5272      1.00000
      4      -0.4337      1.00000
      5       3.8998     -0.00000
      6       5.0651     -0.00000
      7       6.4935     -0.00000
      8       6.8114     -0.00000
      9       6.9383     -0.00000
     10       9.6084      0.00000
     11      10.6493      0.00000
     12      10.7084      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4863      1.00000
      2      -6.3774      1.00000
      3      -3.0471      1.00000
      4       0.7966      1.00000
      5       1.8513      0.01591
      6       3.6704     -0.00000
      7       5.4070     -0.00000
      8       6.6784     -0.00000
      9       7.7123      0.00000
     10       7.9700      0.00000
     11       9.8822      0.00000
     12      10.0832      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4863      1.00000
      2      -6.3774      1.00000
      3      -3.0471      1.00000
      4       0.7966      1.00000
      5       1.8513      0.01591
      6       3.6704     -0.00000
      7       5.4070     -0.00000
      8       6.6784     -0.00000
      9       7.7123      0.00000
     10       7.9700      0.00000
     11       9.8822      0.00000
     12      10.0832      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4863      1.00000
      2      -6.3774      1.00000
      3      -3.0471      1.00000
      4       0.7966      1.00000
      5       1.8513      0.01591
      6       3.6704     -0.00000
      7       5.4070     -0.00000
      8       6.6784     -0.00000
      9       7.7123      0.00000
     10       7.9700      0.00000
     11       9.8822      0.00000
     12      10.0832      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5979      1.00000
      2      -4.4857      1.00000
      3      -1.7612      1.00000
      4      -0.9632      1.00000
      5       0.7411      1.00000
      6       2.9298     -0.00000
      7       3.9542     -0.00000
      8       6.7800     -0.00000
      9       7.6306      0.00000
     10       9.1500      0.00000
     11       9.3814      0.00000
     12      11.0432      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5979      1.00000
      2      -4.4857      1.00000
      3      -1.7612      1.00000
      4      -0.9632      1.00000
      5       0.7411      1.00000
      6       2.9298     -0.00000
      7       3.9542     -0.00000
      8       6.7800     -0.00000
      9       7.6306      0.00000
     10       9.1500      0.00000
     11       9.3814      0.00000
     12      11.0554      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.5979      1.00000
      2      -4.4857      1.00000
      3      -1.7612      1.00000
      4      -0.9632      1.00000
      5       0.7411      1.00000
      6       2.9298     -0.00000
      7       3.9542     -0.00000
      8       6.7800     -0.00000
      9       7.6306      0.00000
     10       9.1500      0.00000
     11       9.3814      0.00000
     12      11.0723      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3012      1.00000
      2      -4.2791      1.00000
      3      -2.4893      1.00000
      4      -1.8229      1.00000
      5       1.0946      1.00009
      6       1.5581      0.95578
      7       5.0411     -0.00000
      8       5.1009     -0.00000
      9       8.7469      0.00000
     10       8.8168      0.00000
     11       9.2135      0.00000
     12      10.9167      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3012      1.00000
      2      -4.2791      1.00000
      3      -2.4893      1.00000
      4      -1.8229      1.00000
      5       1.0946      1.00009
      6       1.5581      0.95578
      7       5.0411     -0.00000
      8       5.1009     -0.00000
      9       8.7469      0.00000
     10       8.8168      0.00000
     11       9.2135      0.00000
     12      10.9167      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3012      1.00000
      2      -4.2791      1.00000
      3      -2.4893      1.00000
      4      -1.8229      1.00000
      5       1.0946      1.00009
      6       1.5581      0.95578
      7       5.0411     -0.00000
      8       5.1009     -0.00000
      9       8.7469      0.00000
     10       8.8168      0.00000
     11       9.2135      0.00000
     12      10.9167      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2012      1.00000
      2      -9.1112      1.00000
      3      -5.8059      1.00000
      4      -1.6802      1.00000
      5       2.9673     -0.00000
      6       5.3877     -0.00000
      7       5.7325     -0.00000
      8       9.4471      0.00000
      9       9.8064      0.00000
     10      10.5561      0.00000
     11      10.5816      0.00000
     12      11.8388      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2012      1.00000
      2      -9.1112      1.00000
      3      -5.8059      1.00000
      4      -1.6802      1.00000
      5       2.9673     -0.00000
      6       5.3877     -0.00000
      7       5.7325     -0.00000
      8       9.4471      0.00000
      9       9.8064      0.00000
     10      10.5561      0.00000
     11      10.5816      0.00000
     12      11.8388      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2012      1.00000
      2      -9.1112      1.00000
      3      -5.8059      1.00000
      4      -1.6802      1.00000
      5       2.9673     -0.00000
      6       5.3877     -0.00000
      7       5.7325     -0.00000
      8       9.4471      0.00000
      9       9.8064      0.00000
     10      10.5561      0.00000
     11      10.5816      0.00000
     12      11.8388      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5740      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5740      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5740      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5740      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5740      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3673      1.00000
      2      -8.2716      1.00000
      3      -4.9535      1.00000
      4      -0.8464      1.00000
      5       3.6501     -0.00000
      6       5.9678     -0.00000
      7       6.3530     -0.00000
      8       7.0787     -0.00000
      9       8.6418      0.00000
     10       8.9569      0.00000
     11      10.3002      0.00000
     12      10.5740      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1146      1.00000
      2      -7.0098      1.00000
      3      -3.6777      1.00000
      4       0.3690      1.00000
      5       3.3430     -0.00000
      6       4.7898     -0.00000
      7       5.4988     -0.00000
      8       7.0786     -0.00000
      9       7.4269      0.00000
     10       7.8357      0.00000
     11       8.5657      0.00000
     12       9.7814      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7040      0.00000
     12       9.1323      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7040      0.00000
     12       9.1323      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7040      0.00000
     12       9.1323      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7040      0.00000
     12       9.1323      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7040      0.00000
     12       9.1323      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4393      1.00000
      2      -5.3255      1.00000
      3      -2.0300      1.00000
      4       0.1047      1.00000
      5       2.0440     -0.01675
      6       2.4464     -0.00000
      7       5.3781     -0.00000
      8       6.1388     -0.00000
      9       7.2205      0.00000
     10       8.5616      0.00000
     11       8.7040      0.00000
     12       9.1323      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7556     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1903      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7556     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1903      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7556     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1904      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7556     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1904      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7556     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1904      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3393      1.00000
      2      -3.2569      1.00000
      3      -2.8291      1.00000
      4      -0.7780      1.00000
      5       0.4126      1.00000
      6       2.6943     -0.00000
      7       4.1418     -0.00000
      8       6.2496     -0.00000
      9       6.7556     -0.00000
     10       8.1541      0.00000
     11       8.8106      0.00000
     12      10.1904      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3240      1.00000
      2      -7.2207      1.00000
      3      -3.8898      1.00000
      4       0.1793      1.00000
      5       4.3464     -0.00000
      6       5.3700     -0.00000
      7       5.8015     -0.00000
      8       6.9986     -0.00000
      9       7.1806      0.00000
     10       7.3435      0.00000
     11       7.8483      0.00000
     12      10.3089      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3240      1.00000
      2      -7.2207      1.00000
      3      -3.8898      1.00000
      4       0.1793      1.00000
      5       4.3464     -0.00000
      6       5.3700     -0.00000
      7       5.8015     -0.00000
      8       6.9986     -0.00000
      9       7.1806      0.00000
     10       7.3435      0.00000
     11       7.8483      0.00000
     12      10.4031      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3240      1.00000
      2      -7.2207      1.00000
      3      -3.8898      1.00000
      4       0.1793      1.00000
      5       4.3464     -0.00000
      6       5.3700     -0.00000
      7       5.8015     -0.00000
      8       6.9986     -0.00000
      9       7.1806      0.00000
     10       7.3435      0.00000
     11       7.8483      0.00000
     12      10.4000      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8605      1.00000
      2      -5.7477      1.00000
      3      -2.4195      1.00000
      4       1.3826      1.02467
      5       2.4122     -0.00000
      6       4.1829     -0.00000
      7       4.4620     -0.00000
      8       5.9030     -0.00000
      9       6.6568     -0.00000
     10       7.3997      0.00000
     11       8.3421      0.00000
     12       8.5062      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9737      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9737      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9737      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9737      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9737      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9737      1.00000
      2      -3.8610      1.00000
      3      -1.1624      1.00000
      4      -0.3551      1.00000
      5       1.3192      1.01148
      6       3.2411     -0.00000
      7       4.0293     -0.00000
      8       4.6598     -0.00000
      9       6.0777     -0.00000
     10       7.4258      0.00000
     11       8.2639      0.00000
     12       8.9553      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6881      1.00000
      2      -3.6554      1.00000
      3      -1.8900      1.00000
      4      -1.1992      1.00000
      5       1.6569      0.66059
      6       2.0069     -0.02513
      7       3.8439     -0.00000
      8       5.4999     -0.00000
      9       5.7072     -0.00000
     10       6.0520     -0.00000
     11       8.7834      0.00000
     12       9.2843      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6881      1.00000
      2      -3.6554      1.00000
      3      -1.8900      1.00000
      4      -1.1992      1.00000
      5       1.6569      0.66059
      6       2.0069     -0.02513
      7       3.8439     -0.00000
      8       5.4999     -0.00000
      9       5.7072     -0.00000
     10       6.0520     -0.00000
     11       8.7834      0.00000
     12       9.2843      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6881      1.00000
      2      -3.6554      1.00000
      3      -1.8900      1.00000
      4      -1.1992      1.00000
      5       1.6569      0.66058
      6       2.0069     -0.02513
      7       3.8439     -0.00000
      8       5.4999     -0.00000
      9       5.7072     -0.00000
     10       6.0520     -0.00000
     11       8.7834      0.00000
     12       9.2843      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1856      1.00000
      2      -4.0694      1.00000
      3      -0.8358      1.00000
      4       1.1170      1.00017
      5       1.4935      1.02626
      6       2.9581     -0.00000
      7       3.5711     -0.00000
      8       3.8769     -0.00000
      9       6.4984     -0.00000
     10       6.8615     -0.00000
     11       7.3761      0.00000
     12       9.6578      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1856      1.00000
      2      -4.0694      1.00000
      3      -0.8358      1.00000
      4       1.1170      1.00017
      5       1.4935      1.02626
      6       2.9581     -0.00000
      7       3.5711     -0.00000
      8       3.8769     -0.00000
      9       6.4984     -0.00000
     10       6.8615     -0.00000
     11       7.3761      0.00000
     12       9.6578      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1856      1.00000
      2      -4.0694      1.00000
      3      -0.8358      1.00000
      4       1.1170      1.00017
      5       1.4935      1.02626
      6       2.9581     -0.00000
      7       3.5711     -0.00000
      8       3.8769     -0.00000
      9       6.4984     -0.00000
     10       6.8615     -0.00000
     11       7.3761      0.00000
     12       9.6578      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81943
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81943
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81943
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81943
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81943
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.0924      1.00000
      2      -2.0220      1.00000
      3      -1.6111      1.00000
      4       0.3673      1.00000
      5       0.7667      1.00000
      6       1.6128      0.81943
      7       3.1750     -0.00000
      8       4.1744     -0.00000
      9       5.3338     -0.00000
     10       6.3259     -0.00000
     11       7.4606      0.00000
     12       8.9843      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8411      1.00000
      2      -1.8389      1.00000
      3      -1.7684      1.00000
      4      -0.3488      1.00000
      5       0.5989      1.00000
      6       0.6003      1.00000
      7       3.7355     -0.00000
      8       3.7378     -0.00000
      9       4.2638     -0.00000
     10       7.2803      0.00000
     11       7.2816      0.00000
     12       7.3554      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
  8.112  13.849   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.849  23.638   0.000  -0.004   0.000   0.000  -0.013   0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.112  13.849   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.849  23.638   0.000  -0.004   0.000   0.000  -0.013   0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
116.134 -62.032  -0.000   0.035  -0.000  -0.000  -0.043   0.000
-62.032  33.134   0.000  -0.028   0.000   0.000   0.024  -0.000
 -0.000   0.000   2.117   0.000  -0.000  -0.328  -0.000   0.000
  0.035  -0.028   0.000   1.740   0.000  -0.000  -0.267  -0.000
 -0.000   0.000  -0.000   0.000   2.117   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.043   0.024  -0.000  -0.267  -0.000   0.000   0.041   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      0.0011: real time      0.0011
    FORHF :  cpu time    127.8668: real time    128.6763
    FORNL :  cpu time      0.2834: real time      0.2866
    FORCOR:  cpu time      1.7736: real time      1.7829
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.255E-06 -.531E-06 0.121E+03   -.936E-13 -.553E-13 -.120E+03   -.370E-06 0.598E-06 -.146E+01
   -.135E-05 0.419E-06 0.439E-01   0.142E-12 0.834E-13 -.390E-01   0.131E-05 -.455E-06 -.932E-02
   -.583E-06 -.149E-06 -.121E+03   -.535E-13 -.287E-13 0.120E+03   0.524E-06 0.143E-06 0.149E+01
 -----------------------------------------------------------------------------------------------
   -.638E-06 0.366E-06 -.971E-02   -.554E-14 -.486E-15 0.000E+00   0.147E-05 0.287E-06 0.232E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.014199
      2.85746      1.64976      2.32809         0.000000      0.000000     -0.008729
      0.00000      0.00000      4.65327         0.000001      0.000000     -0.005470
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.015174


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07720043 eV

  energy  without entropy=       -8.07798909  energy(sigma->0) =       -8.07746332
 
 d Force = 0.8312253E-04[ 0.694E-04, 0.969E-04]  d Energy = 0.1312553E-03-0.481E-04
 d Force =-0.8312768E+00[-0.832E+00,-0.831E+00]  d Ewald  =-0.8312769E+00 0.398E-07


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


    POTLOK:  cpu time      1.7592: real time      1.7684


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.512E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  29.1415
 eigenvalue spectrum of G is 29.1415


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


    WAVPRE:  cpu time      0.0047: real time     14.5584
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0494: real time      0.0497
    POTLOK:  cpu time      1.7743: real time      1.7839
    EDDIAG:  cpu time    225.7708: real time    227.3201
    CHARGE:  cpu time      0.1443: real time      0.1454
 writing wavefunctions
     LOOP+:  cpu time   3098.7682: real time   3182.9221


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


    POTLOK:  cpu time      0.5546: real time      0.5587
    SETDIJ:  cpu time      1.2034: real time      1.2082
    TRIAL :  cpu time    226.5834: real time    228.1735
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1440: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time    228.4942: real time    230.0948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7844662E-03  (-0.3316018E-03)
 number of electron       9.0000000 magnetization      -0.0000039
 augmentation part       -0.0018864 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.20147877
  -exchange      EXHF   =        19.72980189
  -V(xc)+E(xc)   XCENC  =       -50.23381392
  PAW double counting   =     62014.53169987   -61953.96032372
  entropy T*S    EENTRO =         0.00057261
  eigenvalues    EBANDS =       -32.52634682
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07640804 eV

  energy without entropy =       -8.07698066  energy(sigma->0) =       -8.07659891
  exchange ACFDT corr.  =        -0.00174775  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5520: real time      0.5560
    SETDIJ:  cpu time      1.2031: real time      1.2082
    TRIAL :  cpu time    226.5816: real time    228.1741
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1446: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    228.4851: real time    230.0878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2798201E-03  (-0.2834543E-03)
 number of electron       9.0000000 magnetization      -0.0000038
 augmentation part       -0.0018754 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.29812691
  -exchange      EXHF   =        19.73082377
  -V(xc)+E(xc)   XCENC  =       -50.23345207
  PAW double counting   =     62019.58698379   -61959.01562561
  entropy T*S    EENTRO =         0.00055303
  eigenvalues    EBANDS =       -32.43132447
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07668786 eV

  energy without entropy =       -8.07724089  energy(sigma->0) =       -8.07687220
  exchange ACFDT corr.  =        -0.00175214  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5520: real time      0.5560
    SETDIJ:  cpu time      1.2025: real time      1.2072
    TRIAL :  cpu time    226.9989: real time    228.5800
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1437: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time    228.9006: real time    230.4915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2276602E-03  (-0.1692760E-03)
 number of electron       9.0000000 magnetization      -0.0000037
 augmentation part       -0.0018658 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.39283440
  -exchange      EXHF   =        19.73189640
  -V(xc)+E(xc)   XCENC  =       -50.23306513
  PAW double counting   =     62025.86110629   -61965.28972581
  entropy T*S    EENTRO =         0.00054389
  eigenvalues    EBANDS =       -32.33830692
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07691552 eV

  energy without entropy =       -8.07745942  energy(sigma->0) =       -8.07709682
  exchange ACFDT corr.  =        -0.00175646  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5515: real time      0.5556
    SETDIJ:  cpu time      1.2147: real time      1.2195
    TRIAL :  cpu time    226.8551: real time    228.4344
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1448: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time    228.7701: real time    230.3593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374125E-03  (-0.9752336E-04)
 number of electron       9.0000000 magnetization      -0.0000037
 augmentation part       -0.0018594 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.43843908
  -exchange      EXHF   =        19.73253043
  -V(xc)+E(xc)   XCENC  =       -50.23283510
  PAW double counting   =     62029.73923451   -61969.16783492
  entropy T*S    EENTRO =         0.00054472
  eigenvalues    EBANDS =       -32.29371370
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07705293 eV

  energy without entropy =       -8.07759765  energy(sigma->0) =       -8.07723451
  exchange ACFDT corr.  =        -0.00175826  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5533: real time      0.5573
    SETDIJ:  cpu time      1.2233: real time      1.2281
    TRIAL :  cpu time    226.3870: real time    227.9668
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1443: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time    228.3113: real time    229.9011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8025191E-04  (-0.5689874E-04)
 number of electron       9.0000000 magnetization      -0.0000036
 augmentation part       -0.0018556 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.43705210
  -exchange      EXHF   =        19.73268983
  -V(xc)+E(xc)   XCENC  =       -50.23277982
  PAW double counting   =     62030.14060201   -61969.56914908
  entropy T*S    EENTRO =         0.00054981
  eigenvalues    EBANDS =       -32.29544977
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07713319 eV

  energy without entropy =       -8.07768299  energy(sigma->0) =       -8.07731645
  exchange ACFDT corr.  =        -0.00175772  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5521: real time      0.5561
    SETDIJ:  cpu time      1.2231: real time      1.2280
    TRIAL :  cpu time    226.5061: real time    228.0809
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1441: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    228.4292: real time    230.0139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4761847E-04  (-0.3437886E-04)
 number of electron       9.0000000 magnetization      -0.0000035
 augmentation part       -0.0018537 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.41345467
  -exchange      EXHF   =        19.73257330
  -V(xc)+E(xc)   XCENC  =       -50.23282436
  PAW double counting   =     62028.27439308   -61967.70292945
  entropy T*S    EENTRO =         0.00055394
  eigenvalues    EBANDS =       -32.31894952
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07718080 eV

  energy without entropy =       -8.07773474  energy(sigma->0) =       -8.07736545
  exchange ACFDT corr.  =        -0.00175635  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5517: real time      0.5557
    SETDIJ:  cpu time      1.2235: real time      1.2284
    TRIAL :  cpu time    226.9081: real time    228.5002
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1443: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time    228.8310: real time    230.4332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2886345E-04  (-0.2141888E-04)
 number of electron       9.0000000 magnetization      -0.0000035
 augmentation part       -0.0018529 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.39112467
  -exchange      EXHF   =        19.73240134
  -V(xc)+E(xc)   XCENC  =       -50.23288740
  PAW double counting   =     62025.39470421   -61964.82323182
  entropy T*S    EENTRO =         0.00055494
  eigenvalues    EBANDS =       -32.34108628
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07720967 eV

  energy without entropy =       -8.07776461  energy(sigma->0) =       -8.07739465
  exchange ACFDT corr.  =        -0.00175543  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5525: real time      0.5568
    SETDIJ:  cpu time      1.2227: real time      1.2273
    TRIAL :  cpu time    226.5265: real time    228.1142
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1449: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time    228.4502: real time    230.0479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859332E-04  (-0.1529317E-04)
 number of electron       9.0000000 magnetization      -0.0000034
 augmentation part       -0.0018528 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.38102384
  -exchange      EXHF   =        19.73229633
  -V(xc)+E(xc)   XCENC  =       -50.23292588
  PAW double counting   =     62022.22733482   -61961.65585102
  entropy T*S    EENTRO =         0.00055334
  eigenvalues    EBANDS =       -32.35107464
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07722826 eV

  energy without entropy =       -8.07778161  energy(sigma->0) =       -8.07741271
  exchange ACFDT corr.  =        -0.00175540  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5524: real time      0.5564
    SETDIJ:  cpu time      1.2252: real time      1.2304
    TRIAL :  cpu time    226.4175: real time    228.0232
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1448: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time    228.3432: real time    229.9592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358576E-04  (-0.1111949E-04)
 number of electron       9.0000000 magnetization      -0.0000033
 augmentation part       -0.0018530 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.38204730
  -exchange      EXHF   =        19.73227391
  -V(xc)+E(xc)   XCENC  =       -50.23293528
  PAW double counting   =     62019.40926183   -61958.83778201
  entropy T*S    EENTRO =         0.00055082
  eigenvalues    EBANDS =       -32.35002735
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07724185 eV

  energy without entropy =       -8.07779267  energy(sigma->0) =       -8.07742546
  exchange ACFDT corr.  =        -0.00175605  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5529: real time      0.5569
    SETDIJ:  cpu time      1.2231: real time      1.2284
    TRIAL :  cpu time    226.6632: real time    228.2606
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    226.4852: real time    228.0601
    CHARGE:  cpu time      0.1439: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time    455.0719: real time    458.2548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9804324E-05  (-0.7612177E-05)
 number of electron       9.0000000 magnetization      -0.0000033
 augmentation part       -0.0018532 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35756480
  -Hartree energ DENC   =      -330.38777524
  -exchange      EXHF   =        19.73232677
  -V(xc)+E(xc)   XCENC  =       -50.23292825
  PAW double counting   =     62017.00158847   -61956.43009192
  entropy T*S    EENTRO =         0.00054875
  eigenvalues    EBANDS =       -32.34435362
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07725165 eV

  energy without entropy =       -8.07780041  energy(sigma->0) =       -8.07743457
  exchange ACFDT corr.  =        -0.00175691  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8677


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1979       2 -71.1280       3 -71.1967
 
 
 
 E-fermi :   1.6962     XC(G=0):  -4.3869     alpha+bet : -7.1006

 Fermi energy:         1.6962127108

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8381      1.00000
      2      -9.7457      1.00000
      3      -6.4396      1.00000
      4      -2.3045      1.00000
      5       2.4434     -0.00000
      6       4.8818     -0.00000
      7       5.2292     -0.00000
      8       9.1546      0.00000
      9       9.4092      0.00000
     10      14.9424      0.00000
     11      14.9432      0.00000
     12      15.0685      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6298      1.00000
      2      -9.5363      1.00000
      3      -6.2271      1.00000
      4      -2.0965      1.00000
      5       2.6213     -0.00000
      6       5.0529     -0.00000
      7       5.3989     -0.00000
      8       9.2941      0.00000
      9       9.5665      0.00000
     10      12.0775      0.00000
     11      13.2805      0.00000
     12      13.5748      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6298      1.00000
      2      -9.5363      1.00000
      3      -6.2271      1.00000
      4      -2.0965      1.00000
      5       2.6213     -0.00000
      6       5.0529     -0.00000
      7       5.3989     -0.00000
      8       9.2941      0.00000
      9       9.5665      0.00000
     10      12.0775      0.00000
     11      13.2805      0.00000
     12      13.5748      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6298      1.00000
      2      -9.5363      1.00000
      3      -6.2271      1.00000
      4      -2.0965      1.00000
      5       2.6213     -0.00000
      6       5.0529     -0.00000
      7       5.3989     -0.00000
      8       9.2941      0.00000
      9       9.5665      0.00000
     10      12.0775      0.00000
     11      13.2805      0.00000
     12      13.5748      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0048      1.00000
      2      -8.9074      1.00000
      3      -5.5884      1.00000
      4      -1.4704      1.00000
      5       3.1483     -0.00000
      6       5.5527     -0.00000
      7       5.9004     -0.00000
      8       8.4579      0.00000
      9       9.8414      0.00000
     10       9.9837      0.00000
     11      10.4110      0.00000
     12      11.8370      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0048      1.00000
      2      -8.9074      1.00000
      3      -5.5884      1.00000
      4      -1.4704      1.00000
      5       3.1483     -0.00000
      6       5.5527     -0.00000
      7       5.9004     -0.00000
      8       8.4579      0.00000
      9       9.8414      0.00000
     10       9.9837      0.00000
     11      10.4110      0.00000
     12      11.8370      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0048      1.00000
      2      -8.9074      1.00000
      3      -5.5884      1.00000
      4      -1.4704      1.00000
      5       3.1483     -0.00000
      6       5.5527     -0.00000
      7       5.9004     -0.00000
      8       8.4579      0.00000
      9       9.8414      0.00000
     10       9.9837      0.00000
     11      10.4110      0.00000
     12      11.8370      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9619      1.00000
      2      -7.8571      1.00000
      3      -4.5227      1.00000
      4      -0.4328      1.00000
      5       3.9036     -0.00000
      6       5.0564     -0.00000
      7       6.4955     -0.00000
      8       6.8133     -0.00000
      9       6.9344     -0.00000
     10       9.6118      0.00000
     11      10.6505      0.00000
     12      10.6964      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9619      1.00000
      2      -7.8571      1.00000
      3      -4.5227      1.00000
      4      -0.4328      1.00000
      5       3.9036     -0.00000
      6       5.0564     -0.00000
      7       6.4955     -0.00000
      8       6.8133     -0.00000
      9       6.9344     -0.00000
     10       9.6118      0.00000
     11      10.6505      0.00000
     12      10.6964      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9619      1.00000
      2      -7.8571      1.00000
      3      -4.5227      1.00000
      4      -0.4328      1.00000
      5       3.9036     -0.00000
      6       5.0564     -0.00000
      7       6.4955     -0.00000
      8       6.8133     -0.00000
      9       6.9344     -0.00000
     10       9.6118      0.00000
     11      10.6505      0.00000
     12      10.6964      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4985      1.00000
      2      -6.3835      1.00000
      3      -3.0428      1.00000
      4       0.7939      1.00000
      5       1.8421      0.02999
      6       3.6643     -0.00000
      7       5.4141     -0.00000
      8       6.6826     -0.00000
      9       7.7145      0.00000
     10       7.9734      0.00000
     11       9.8703      0.00000
     12      10.0823      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4985      1.00000
      2      -6.3835      1.00000
      3      -3.0428      1.00000
      4       0.7939      1.00000
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      6       3.6643     -0.00000
      7       5.4141     -0.00000
      8       6.6826     -0.00000
      9       7.7145      0.00000
     10       7.9734      0.00000
     11       9.8703      0.00000
     12      10.0823      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4985      1.00000
      2      -6.3835      1.00000
      3      -3.0428      1.00000
      4       0.7939      1.00000
      5       1.8421      0.02999
      6       3.6643     -0.00000
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      8       6.6826     -0.00000
      9       7.7145      0.00000
     10       7.9734      0.00000
     11       9.8703      0.00000
     12      10.0823      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6104      1.00000
      2      -4.4921      1.00000
      3      -1.7704      1.00000
      4      -0.9632      1.00000
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      6       2.9305     -0.00000
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      9       7.6314      0.00000
     10       9.1512      0.00000
     11       9.3694      0.00000
     12      11.0573      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6104      1.00000
      2      -4.4921      1.00000
      3      -1.7704      1.00000
      4      -0.9632      1.00000
      5       0.7359      1.00000
      6       2.9305     -0.00000
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      8       6.7863     -0.00000
      9       7.6314      0.00000
     10       9.1512      0.00000
     11       9.3694      0.00000
     12      11.0721      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6104      1.00000
      2      -4.4921      1.00000
      3      -1.7704      1.00000
      4      -0.9632      1.00000
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      6       2.9305     -0.00000
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      9       7.6314      0.00000
     10       9.1512      0.00000
     11       9.3694      0.00000
     12      11.0724      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3139      1.00000
      2      -4.2920      1.00000
      3      -2.4967      1.00000
      4      -1.8279      1.00000
      5       1.0991      1.00010
      6       1.5628      0.94841
      7       5.0414     -0.00000
      8       5.1030     -0.00000
      9       8.7543      0.00000
     10       8.8184      0.00000
     11       9.2016      0.00000
     12      10.9101      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3139      1.00000
      2      -4.2920      1.00000
      3      -2.4967      1.00000
      4      -1.8279      1.00000
      5       1.0991      1.00010
      6       1.5628      0.94841
      7       5.0414     -0.00000
      8       5.1030     -0.00000
      9       8.7543      0.00000
     10       8.8184      0.00000
     11       9.2016      0.00000
     12      10.9101      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3139      1.00000
      2      -4.2920      1.00000
      3      -2.4967      1.00000
      4      -1.8279      1.00000
      5       1.0991      1.00010
      6       1.5628      0.94841
      7       5.0414     -0.00000
      8       5.1030     -0.00000
      9       8.7543      0.00000
     10       8.8184      0.00000
     11       9.2016      0.00000
     12      10.9101      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2132      1.00000
      2      -9.1171      1.00000
      3      -5.8015      1.00000
      4      -1.6794      1.00000
      5       2.9744     -0.00000
      6       5.3906     -0.00000
      7       5.7357     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5476      0.00000
     11      10.5740      0.00000
     12      11.8320      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2132      1.00000
      2      -9.1171      1.00000
      3      -5.8015      1.00000
      4      -1.6794      1.00000
      5       2.9744     -0.00000
      6       5.3906     -0.00000
      7       5.7357     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5476      0.00000
     11      10.5740      0.00000
     12      11.8320      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2132      1.00000
      2      -9.1171      1.00000
      3      -5.8015      1.00000
      4      -1.6794      1.00000
      5       2.9744     -0.00000
      6       5.3906     -0.00000
      7       5.7357     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5476      0.00000
     11      10.5740      0.00000
     12      11.8320      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
      6       5.9687     -0.00000
      7       6.3546     -0.00000
      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
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      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
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      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
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      5       3.6567     -0.00000
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      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
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      8       7.0704     -0.00000
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     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
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      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
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      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
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      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
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      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
      5       3.3316     -0.00000
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      8       7.0799     -0.00000
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     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
      5       3.3316     -0.00000
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      8       7.0799     -0.00000
      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
      5       3.3316     -0.00000
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      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
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      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7030      0.00000
     12       9.1283      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
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      6       2.4429     -0.00000
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      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7030      0.00000
     12       9.1283      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
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      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7030      0.00000
     12       9.1283      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
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      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7030      0.00000
     12       9.1283      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
      7       5.3815     -0.00000
      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7030      0.00000
     12       9.1283      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
      7       5.3815     -0.00000
      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7030      0.00000
     12       9.1283      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
      7       4.1431     -0.00000
      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1957      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
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      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1957      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
      7       4.1431     -0.00000
      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1957      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
      7       4.1431     -0.00000
      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1957      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
      7       4.1431     -0.00000
      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1957      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
      7       4.1431     -0.00000
      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1957      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3361      1.00000
      2      -7.2268      1.00000
      3      -3.8853      1.00000
      4       0.1801      1.00000
      5       4.3490     -0.00000
      6       5.3586     -0.00000
      7       5.7938     -0.00000
      8       6.9956     -0.00000
      9       7.1786      0.00000
     10       7.3459      0.00000
     11       7.8457      0.00000
     12      10.4095      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3361      1.00000
      2      -7.2268      1.00000
      3      -3.8853      1.00000
      4       0.1801      1.00000
      5       4.3490     -0.00000
      6       5.3586     -0.00000
      7       5.7938     -0.00000
      8       6.9956     -0.00000
      9       7.1786      0.00000
     10       7.3459      0.00000
     11       7.8457      0.00000
     12      10.4102      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3361      1.00000
      2      -7.2268      1.00000
      3      -3.8853      1.00000
      4       0.1801      1.00000
      5       4.3490     -0.00000
      6       5.3586     -0.00000
      7       5.7938     -0.00000
      8       6.9956     -0.00000
      9       7.1786      0.00000
     10       7.3459      0.00000
     11       7.8457      0.00000
     12      10.4110      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9861      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9861      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9861      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9861      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9861      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9861      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7008      1.00000
      2      -3.6683      1.00000
      3      -1.8974      1.00000
      4      -1.2042      1.00000
      5       1.6610      0.64733
      6       2.0090     -0.02477
      7       3.8349     -0.00000
      8       5.4990     -0.00000
      9       5.7072     -0.00000
     10       6.0496     -0.00000
     11       8.7881      0.00000
     12       9.2928      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7008      1.00000
      2      -3.6683      1.00000
      3      -1.8974      1.00000
      4      -1.2042      1.00000
      5       1.6610      0.64733
      6       2.0090     -0.02477
      7       3.8349     -0.00000
      8       5.4990     -0.00000
      9       5.7072     -0.00000
     10       6.0496     -0.00000
     11       8.7881      0.00000
     12       9.2928      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7008      1.00000
      2      -3.6683      1.00000
      3      -1.8974      1.00000
      4      -1.2042      1.00000
      5       1.6610      0.64733
      6       2.0090     -0.02477
      7       3.8349     -0.00000
      8       5.4990     -0.00000
      9       5.7072     -0.00000
     10       6.0496     -0.00000
     11       8.7881      0.00000
     12       9.2928      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1981      1.00000
      2      -4.0758      1.00000
      3      -0.8328      1.00000
      4       1.1050      1.00012
      5       1.4823      1.03088
      6       2.9519     -0.00000
      7       3.5707     -0.00000
      8       3.8723     -0.00000
      9       6.5028     -0.00000
     10       6.8662     -0.00000
     11       7.3842      0.00000
     12       9.6492      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1981      1.00000
      2      -4.0758      1.00000
      3      -0.8328      1.00000
      4       1.1050      1.00012
      5       1.4823      1.03088
      6       2.9519     -0.00000
      7       3.5707     -0.00000
      8       3.8723     -0.00000
      9       6.5028     -0.00000
     10       6.8662     -0.00000
     11       7.3842      0.00000
     12       9.6492      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1981      1.00000
      2      -4.0758      1.00000
      3      -0.8328      1.00000
      4       1.1050      1.00012
      5       1.4823      1.03088
      6       2.9519     -0.00000
      7       3.5707     -0.00000
      8       3.8723     -0.00000
      9       6.5028     -0.00000
     10       6.8662     -0.00000
     11       7.3842      0.00000
     12       9.6492      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82071
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82071
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82071
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82071
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82071
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82071
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8534      1.00000
      2      -1.8520      1.00000
      3      -1.7813      1.00000
      4      -0.3574      1.00000
      5       0.5942      1.00000
      6       0.5952      1.00000
      7       3.7399     -0.00000
      8       3.7416     -0.00000
      9       4.2692     -0.00000
     10       7.2816      0.00000
     11       7.2825      0.00000
     12       7.3582      0.00000
 Fermi energy:         1.6962127108

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8381      1.00000
      2      -9.7457      1.00000
      3      -6.4396      1.00000
      4      -2.3045      1.00000
      5       2.4434     -0.00000
      6       4.8818     -0.00000
      7       5.2292     -0.00000
      8       9.1546      0.00000
      9       9.4092      0.00000
     10      14.9424      0.00000
     11      14.9427      0.00000
     12      15.0685      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6298      1.00000
      2      -9.5363      1.00000
      3      -6.2271      1.00000
      4      -2.0965      1.00000
      5       2.6213     -0.00000
      6       5.0529     -0.00000
      7       5.3989     -0.00000
      8       9.2941      0.00000
      9       9.5665      0.00000
     10      12.0775      0.00000
     11      13.2805      0.00000
     12      13.5748      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6298      1.00000
      2      -9.5363      1.00000
      3      -6.2271      1.00000
      4      -2.0965      1.00000
      5       2.6213     -0.00000
      6       5.0529     -0.00000
      7       5.3989     -0.00000
      8       9.2941      0.00000
      9       9.5665      0.00000
     10      12.0775      0.00000
     11      13.2805      0.00000
     12      13.5748      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6298      1.00000
      2      -9.5363      1.00000
      3      -6.2271      1.00000
      4      -2.0965      1.00000
      5       2.6213     -0.00000
      6       5.0529     -0.00000
      7       5.3989     -0.00000
      8       9.2941      0.00000
      9       9.5665      0.00000
     10      12.0775      0.00000
     11      13.2805      0.00000
     12      13.5748      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0048      1.00000
      2      -8.9074      1.00000
      3      -5.5884      1.00000
      4      -1.4704      1.00000
      5       3.1483     -0.00000
      6       5.5527     -0.00000
      7       5.9004     -0.00000
      8       8.4579      0.00000
      9       9.8414      0.00000
     10       9.9837      0.00000
     11      10.4110      0.00000
     12      11.8370      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0048      1.00000
      2      -8.9074      1.00000
      3      -5.5884      1.00000
      4      -1.4704      1.00000
      5       3.1483     -0.00000
      6       5.5527     -0.00000
      7       5.9004     -0.00000
      8       8.4579      0.00000
      9       9.8414      0.00000
     10       9.9837      0.00000
     11      10.4110      0.00000
     12      11.8370      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0048      1.00000
      2      -8.9074      1.00000
      3      -5.5884      1.00000
      4      -1.4704      1.00000
      5       3.1483     -0.00000
      6       5.5527     -0.00000
      7       5.9004     -0.00000
      8       8.4579      0.00000
      9       9.8414      0.00000
     10       9.9837      0.00000
     11      10.4110      0.00000
     12      11.8370      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9619      1.00000
      2      -7.8571      1.00000
      3      -4.5227      1.00000
      4      -0.4328      1.00000
      5       3.9036     -0.00000
      6       5.0564     -0.00000
      7       6.4955     -0.00000
      8       6.8133     -0.00000
      9       6.9344     -0.00000
     10       9.6118      0.00000
     11      10.6505      0.00000
     12      10.6964      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9619      1.00000
      2      -7.8571      1.00000
      3      -4.5227      1.00000
      4      -0.4328      1.00000
      5       3.9036     -0.00000
      6       5.0564     -0.00000
      7       6.4955     -0.00000
      8       6.8133     -0.00000
      9       6.9344     -0.00000
     10       9.6118      0.00000
     11      10.6505      0.00000
     12      10.6964      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9619      1.00000
      2      -7.8571      1.00000
      3      -4.5227      1.00000
      4      -0.4328      1.00000
      5       3.9036     -0.00000
      6       5.0564     -0.00000
      7       6.4955     -0.00000
      8       6.8133     -0.00000
      9       6.9344     -0.00000
     10       9.6118      0.00000
     11      10.6505      0.00000
     12      10.6964      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4985      1.00000
      2      -6.3835      1.00000
      3      -3.0428      1.00000
      4       0.7939      1.00000
      5       1.8421      0.03000
      6       3.6643     -0.00000
      7       5.4141     -0.00000
      8       6.6826     -0.00000
      9       7.7145      0.00000
     10       7.9734      0.00000
     11       9.8703      0.00000
     12      10.0822      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4985      1.00000
      2      -6.3835      1.00000
      3      -3.0428      1.00000
      4       0.7939      1.00000
      5       1.8421      0.03000
      6       3.6643     -0.00000
      7       5.4141     -0.00000
      8       6.6826     -0.00000
      9       7.7145      0.00000
     10       7.9734      0.00000
     11       9.8703      0.00000
     12      10.0822      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4985      1.00000
      2      -6.3835      1.00000
      3      -3.0428      1.00000
      4       0.7939      1.00000
      5       1.8421      0.03000
      6       3.6643     -0.00000
      7       5.4141     -0.00000
      8       6.6826     -0.00000
      9       7.7145      0.00000
     10       7.9734      0.00000
     11       9.8703      0.00000
     12      10.0822      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6104      1.00000
      2      -4.4921      1.00000
      3      -1.7704      1.00000
      4      -0.9632      1.00000
      5       0.7359      1.00000
      6       2.9305     -0.00000
      7       3.9589     -0.00000
      8       6.7863     -0.00000
      9       7.6314      0.00000
     10       9.1512      0.00000
     11       9.3694      0.00000
     12      10.9756      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6104      1.00000
      2      -4.4921      1.00000
      3      -1.7704      1.00000
      4      -0.9632      1.00000
      5       0.7359      1.00000
      6       2.9305     -0.00000
      7       3.9589     -0.00000
      8       6.7863     -0.00000
      9       7.6314      0.00000
     10       9.1512      0.00000
     11       9.3694      0.00000
     12      11.0074      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6104      1.00000
      2      -4.4921      1.00000
      3      -1.7704      1.00000
      4      -0.9632      1.00000
      5       0.7359      1.00000
      6       2.9305     -0.00000
      7       3.9589     -0.00000
      8       6.7863     -0.00000
      9       7.6314      0.00000
     10       9.1512      0.00000
     11       9.3694      0.00000
     12      11.0533      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3139      1.00000
      2      -4.2920      1.00000
      3      -2.4967      1.00000
      4      -1.8279      1.00000
      5       1.0991      1.00010
      6       1.5628      0.94842
      7       5.0414     -0.00000
      8       5.1030     -0.00000
      9       8.7543      0.00000
     10       8.8184      0.00000
     11       9.2016      0.00000
     12      10.9101      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3139      1.00000
      2      -4.2920      1.00000
      3      -2.4967      1.00000
      4      -1.8279      1.00000
      5       1.0991      1.00010
      6       1.5628      0.94842
      7       5.0414     -0.00000
      8       5.1030     -0.00000
      9       8.7543      0.00000
     10       8.8184      0.00000
     11       9.2016      0.00000
     12      10.9101      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3139      1.00000
      2      -4.2920      1.00000
      3      -2.4967      1.00000
      4      -1.8279      1.00000
      5       1.0991      1.00010
      6       1.5628      0.94842
      7       5.0414     -0.00000
      8       5.1030     -0.00000
      9       8.7543      0.00000
     10       8.8184      0.00000
     11       9.2016      0.00000
     12      10.9101      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2132      1.00000
      2      -9.1171      1.00000
      3      -5.8015      1.00000
      4      -1.6794      1.00000
      5       2.9744     -0.00000
      6       5.3906     -0.00000
      7       5.7357     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5476      0.00000
     11      10.5740      0.00000
     12      11.8320      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2132      1.00000
      2      -9.1171      1.00000
      3      -5.8015      1.00000
      4      -1.6794      1.00000
      5       2.9744     -0.00000
      6       5.3906     -0.00000
      7       5.7357     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5476      0.00000
     11      10.5740      0.00000
     12      11.8320      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2132      1.00000
      2      -9.1171      1.00000
      3      -5.8015      1.00000
      4      -1.6794      1.00000
      5       2.9744     -0.00000
      6       5.3906     -0.00000
      7       5.7357     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5476      0.00000
     11      10.5740      0.00000
     12      11.8320      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
      6       5.9687     -0.00000
      7       6.3546     -0.00000
      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
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      7       6.3546     -0.00000
      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
      6       5.9687     -0.00000
      7       6.3546     -0.00000
      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
      6       5.9687     -0.00000
      7       6.3546     -0.00000
      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
      6       5.9687     -0.00000
      7       6.3546     -0.00000
      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3794      1.00000
      2      -8.2776      1.00000
      3      -4.9491      1.00000
      4      -0.8454      1.00000
      5       3.6567     -0.00000
      6       5.9687     -0.00000
      7       6.3546     -0.00000
      8       7.0704     -0.00000
      9       8.6360      0.00000
     10       8.9460      0.00000
     11      10.3048      0.00000
     12      10.5655      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
      5       3.3316     -0.00000
      6       4.7932     -0.00000
      7       5.4951     -0.00000
      8       7.0799     -0.00000
      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
      5       3.3316     -0.00000
      6       4.7932     -0.00000
      7       5.4951     -0.00000
      8       7.0799     -0.00000
      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
      5       3.3316     -0.00000
      6       4.7932     -0.00000
      7       5.4951     -0.00000
      8       7.0799     -0.00000
      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
      5       3.3316     -0.00000
      6       4.7932     -0.00000
      7       5.4951     -0.00000
      8       7.0799     -0.00000
      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
      5       3.3316     -0.00000
      6       4.7932     -0.00000
      7       5.4951     -0.00000
      8       7.0799     -0.00000
      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1267      1.00000
      2      -7.0159      1.00000
      3      -3.6733      1.00000
      4       0.3696      1.00000
      5       3.3316     -0.00000
      6       4.7932     -0.00000
      7       5.4951     -0.00000
      8       7.0799     -0.00000
      9       7.4285      0.00000
     10       7.8316      0.00000
     11       8.5651      0.00000
     12       9.7771      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
      7       5.3815     -0.00000
      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7029      0.00000
     12       9.1278      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
      7       5.3815     -0.00000
      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7029      0.00000
     12       9.1278      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
      7       5.3815     -0.00000
      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7029      0.00000
     12       9.1278      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
      7       5.3815     -0.00000
      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7029      0.00000
     12       9.1278      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
      7       5.3815     -0.00000
      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7029      0.00000
     12       9.1278      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4516      1.00000
      2      -5.3317      1.00000
      3      -2.0263      1.00000
      4       0.0929      1.00000
      5       2.0419     -0.01736
      6       2.4429     -0.00000
      7       5.3815     -0.00000
      8       6.1438     -0.00000
      9       7.2125      0.00000
     10       8.5642      0.00000
     11       8.7029      0.00000
     12       9.1278      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
      7       4.1431     -0.00000
      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1956      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
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      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1956      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
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      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1956      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
      7       4.1431     -0.00000
      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1956      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
      7       4.1431     -0.00000
      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1956      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3520      1.00000
      2      -3.2637      1.00000
      3      -2.8417      1.00000
      4      -0.7828      1.00000
      5       0.4160      1.00000
      6       2.6982     -0.00000
      7       4.1431     -0.00000
      8       6.2491     -0.00000
      9       6.7475     -0.00000
     10       8.1573      0.00000
     11       8.8077      0.00000
     12      10.1957      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3361      1.00000
      2      -7.2268      1.00000
      3      -3.8853      1.00000
      4       0.1801      1.00000
      5       4.3490     -0.00000
      6       5.3586     -0.00000
      7       5.7938     -0.00000
      8       6.9956     -0.00000
      9       7.1786      0.00000
     10       7.3459      0.00000
     11       7.8457      0.00000
     12      10.3009      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3361      1.00000
      2      -7.2268      1.00000
      3      -3.8853      1.00000
      4       0.1801      1.00000
      5       4.3490     -0.00000
      6       5.3586     -0.00000
      7       5.7938     -0.00000
      8       6.9956     -0.00000
      9       7.1786      0.00000
     10       7.3459      0.00000
     11       7.8457      0.00000
     12      10.4073      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3361      1.00000
      2      -7.2268      1.00000
      3      -3.8853      1.00000
      4       0.1801      1.00000
      5       4.3489     -0.00000
      6       5.3586     -0.00000
      7       5.7938     -0.00000
      8       6.9956     -0.00000
      9       7.1786      0.00000
     10       7.3459      0.00000
     11       7.8457      0.00000
     12      10.4034      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8727      1.00000
      2      -5.7539      1.00000
      3      -2.4152      1.00000
      4       1.3798      1.02389
      5       2.4032     -0.00000
      6       4.1762     -0.00000
      7       4.4513     -0.00000
      8       5.9058     -0.00000
      9       6.6561     -0.00000
     10       7.4035      0.00000
     11       8.3448      0.00000
     12       8.5100      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -3.8674      1.00000
      3      -1.1715      1.00000
      4      -0.3553      1.00000
      5       1.3138      1.01050
      6       3.2371     -0.00000
      7       4.0254     -0.00000
      8       4.6604     -0.00000
      9       6.0732     -0.00000
     10       7.4322      0.00000
     11       8.2661      0.00000
     12       8.9600      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7008      1.00000
      2      -3.6683      1.00000
      3      -1.8975      1.00000
      4      -1.2042      1.00000
      5       1.6610      0.64737
      6       2.0090     -0.02477
      7       3.8349     -0.00000
      8       5.4990     -0.00000
      9       5.7072     -0.00000
     10       6.0496     -0.00000
     11       8.7881      0.00000
     12       9.2928      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7008      1.00000
      2      -3.6683      1.00000
      3      -1.8975      1.00000
      4      -1.2042      1.00000
      5       1.6610      0.64737
      6       2.0090     -0.02477
      7       3.8349     -0.00000
      8       5.4990     -0.00000
      9       5.7072     -0.00000
     10       6.0496     -0.00000
     11       8.7881      0.00000
     12       9.2928      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7008      1.00000
      2      -3.6683      1.00000
      3      -1.8975      1.00000
      4      -1.2042      1.00000
      5       1.6610      0.64737
      6       2.0090     -0.02477
      7       3.8349     -0.00000
      8       5.4990     -0.00000
      9       5.7072     -0.00000
     10       6.0496     -0.00000
     11       8.7881      0.00000
     12       9.2928      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1981      1.00000
      2      -4.0758      1.00000
      3      -0.8328      1.00000
      4       1.1050      1.00012
      5       1.4823      1.03088
      6       2.9519     -0.00000
      7       3.5707     -0.00000
      8       3.8723     -0.00000
      9       6.5028     -0.00000
     10       6.8662     -0.00000
     11       7.3842      0.00000
     12       9.6492      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1981      1.00000
      2      -4.0758      1.00000
      3      -0.8328      1.00000
      4       1.1050      1.00012
      5       1.4823      1.03088
      6       2.9519     -0.00000
      7       3.5707     -0.00000
      8       3.8723     -0.00000
      9       6.5028     -0.00000
     10       6.8662     -0.00000
     11       7.3842      0.00000
     12       9.6492      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1981      1.00000
      2      -4.0758      1.00000
      3      -0.8328      1.00000
      4       1.1050      1.00012
      5       1.4823      1.03088
      6       2.9519     -0.00000
      7       3.5707     -0.00000
      8       3.8723     -0.00000
      9       6.5028     -0.00000
     10       6.8662     -0.00000
     11       7.3842      0.00000
     12       9.6492      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82073
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82073
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82073
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82073
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82073
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1051      1.00000
      2      -2.0289      1.00000
      3      -1.6236      1.00000
      4       0.3614      1.00000
      5       0.7567      1.00000
      6       1.6131      0.82073
      7       3.1720     -0.00000
      8       4.1776     -0.00000
      9       5.3352     -0.00000
     10       6.3305     -0.00000
     11       7.4628      0.00000
     12       8.9905      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8534      1.00000
      2      -1.8520      1.00000
      3      -1.7813      1.00000
      4      -0.3574      1.00000
      5       0.5942      1.00000
      6       0.5952      1.00000
      7       3.7399     -0.00000
      8       3.7416     -0.00000
      9       4.2692     -0.00000
     10       7.2816      0.00000
     11       7.2825      0.00000
     12       7.3582      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
  8.112  13.849  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.849  23.638  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474  -0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.008  -0.013   0.000   5.474  -0.000   0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.112  13.849   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.849  23.638   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474  -0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.008  -0.013   0.000   5.474  -0.000   0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.110 -62.019   0.000   0.046  -0.000  -0.000  -0.044   0.000
-62.019  33.128  -0.000  -0.033   0.000   0.000   0.025  -0.000
  0.000  -0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
  0.046  -0.033  -0.000   1.746   0.000   0.000  -0.268  -0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.044   0.025   0.000  -0.268  -0.000  -0.000   0.041   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      0.0011: real time      0.0011
    FORHF :  cpu time    128.1345: real time    128.9442
    FORNL :  cpu time      0.2827: real time      0.2858
    FORCOR:  cpu time      1.7729: real time      1.7820
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.545E-06 0.394E-06 0.121E+03   -.927E-13 -.569E-13 -.120E+03   -.678E-06 -.352E-06 -.148E+01
   -.155E-05 0.454E-06 0.279E-01   0.136E-12 0.831E-13 -.250E-01   0.146E-05 -.592E-06 -.230E-02
   0.485E-06 0.149E-05 -.121E+03   -.491E-13 -.267E-13 0.120E+03   -.298E-06 -.134E-05 0.151E+01
 -----------------------------------------------------------------------------------------------
   -.693E-06 0.238E-05 -.796E-02   -.554E-14 -.486E-15 0.000E+00   0.480E-06 -.229E-05 0.251E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.002009
      2.85746      1.64976      2.32449         0.000000      0.000000     -0.005022
      0.00000      0.00000      4.64711         0.000001      0.000001      0.003013
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.019168


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07725165 eV

  energy  without entropy=       -8.07780041  energy(sigma->0) =       -8.07743457
 
 d Force = 0.3236114E-04[-0.473E-06, 0.652E-04]  d Energy = 0.5121844E-04-0.189E-04
 d Force =-0.7389302E+00[-0.739E+00,-0.739E+00]  d Ewald  =-0.7389302E+00 0.303E-07


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


    POTLOK:  cpu time      1.7738: real time      1.7831


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.165E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.8822
 eigenvalue spectrum of G is 15.8822


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


    WAVPRE:  cpu time      0.0047: real time      4.3707
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0490: real time      0.0492
    POTLOK:  cpu time      1.7729: real time      1.7826
    EDDIAG:  cpu time    226.3521: real time    227.9309
    CHARGE:  cpu time      0.1436: real time      0.1447
 writing wavefunctions
     LOOP+:  cpu time   2873.0005: real time   2932.0674


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


    POTLOK:  cpu time      0.5540: real time      0.5583
    SETDIJ:  cpu time      1.2236: real time      1.2285
    TRIAL :  cpu time    226.3171: real time    227.9139
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1441: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    228.2474: real time    229.8552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092170E-04  (-0.1256780E-04)
 number of electron       9.0000000 magnetization      -0.0000028
 augmentation part       -0.0018549 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.28420948
  -Hartree energ DENC   =      -330.33329033
  -exchange      EXHF   =        19.73180063
  -V(xc)+E(xc)   XCENC  =       -50.23310302
  PAW double counting   =     62012.49511640   -61951.92356243
  entropy T*S    EENTRO =         0.00057045
  eigenvalues    EBANDS =       -32.32488917
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07725277 eV

  energy without entropy =       -8.07782322  energy(sigma->0) =       -8.07744292
  exchange ACFDT corr.  =        -0.00175163  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5564
    SETDIJ:  cpu time      1.2228: real time      1.2277
    TRIAL :  cpu time    226.5350: real time    228.1219
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    226.3617: real time    227.9365
    CHARGE:  cpu time      0.1438: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    454.8194: real time    457.9911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7932234E-05  (-0.4738492E-05)
 number of electron       9.0000000 magnetization      -0.0000028
 augmentation part       -0.0018561 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.28420948
  -Hartree energ DENC   =      -330.32679310
  -exchange      EXHF   =        19.73164470
  -V(xc)+E(xc)   XCENC  =       -50.23312622
  PAW double counting   =     62011.54227169   -61950.97072639
  entropy T*S    EENTRO =         0.00057130
  eigenvalues    EBANDS =       -32.33128859
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726070 eV

  energy without entropy =       -8.07783200  energy(sigma->0) =       -8.07745113
  exchange ACFDT corr.  =        -0.00175146  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1387


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1970       2 -71.1270       3 -71.1954
 
 
 
 E-fermi :   1.6968     XC(G=0):  -4.3870     alpha+bet : -7.1006

 Fermi energy:         1.6968247401

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8357      1.00000
      2      -9.7442      1.00000
      3      -6.4395      1.00000
      4      -2.3041      1.00000
      5       2.4427     -0.00000
      6       4.8810     -0.00000
      7       5.2282     -0.00000
      8       9.1538      0.00000
      9       9.4088      0.00000
     10      14.9448      0.00000
     11      14.9455      0.00000
     12      15.0709      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6274      1.00000
      2      -9.5348      1.00000
      3      -6.2269      1.00000
      4      -2.0960      1.00000
      5       2.6206     -0.00000
      6       5.0521     -0.00000
      7       5.3979     -0.00000
      8       9.2934      0.00000
      9       9.5662      0.00000
     10      12.0798      0.00000
     11      13.2829      0.00000
     12      13.5763      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6274      1.00000
      2      -9.5348      1.00000
      3      -6.2269      1.00000
      4      -2.0960      1.00000
      5       2.6206     -0.00000
      6       5.0521     -0.00000
      7       5.3979     -0.00000
      8       9.2934      0.00000
      9       9.5662      0.00000
     10      12.0798      0.00000
     11      13.2829      0.00000
     12      13.5763      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6274      1.00000
      2      -9.5348      1.00000
      3      -6.2269      1.00000
      4      -2.0960      1.00000
      5       2.6206     -0.00000
      6       5.0521     -0.00000
      7       5.3979     -0.00000
      8       9.2934      0.00000
      9       9.5662      0.00000
     10      12.0798      0.00000
     11      13.2829      0.00000
     12      13.5763      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0023      1.00000
      2      -8.9058      1.00000
      3      -5.5883      1.00000
      4      -1.4700      1.00000
      5       3.1476     -0.00000
      6       5.5520     -0.00000
      7       5.8995     -0.00000
      8       8.4600      0.00000
      9       9.8410      0.00000
     10       9.9839      0.00000
     11      10.4119      0.00000
     12      11.8394      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0023      1.00000
      2      -8.9058      1.00000
      3      -5.5883      1.00000
      4      -1.4700      1.00000
      5       3.1476     -0.00000
      6       5.5520     -0.00000
      7       5.8995     -0.00000
      8       8.4600      0.00000
      9       9.8410      0.00000
     10       9.9839      0.00000
     11      10.4119      0.00000
     12      11.8394      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0023      1.00000
      2      -8.9058      1.00000
      3      -5.5883      1.00000
      4      -1.4700      1.00000
      5       3.1476     -0.00000
      6       5.5520     -0.00000
      7       5.8995     -0.00000
      8       8.4600      0.00000
      9       9.8410      0.00000
     10       9.9839      0.00000
     11      10.4119      0.00000
     12      11.8394      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -7.8556      1.00000
      3      -4.5226      1.00000
      4      -0.4324      1.00000
      5       3.9034     -0.00000
      6       5.0581     -0.00000
      7       6.4948     -0.00000
      8       6.8126     -0.00000
      9       6.9357     -0.00000
     10       9.6120      0.00000
     11      10.6503      0.00000
     12      10.6988      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -7.8556      1.00000
      3      -4.5226      1.00000
      4      -0.4324      1.00000
      5       3.9034     -0.00000
      6       5.0581     -0.00000
      7       6.4948     -0.00000
      8       6.8126     -0.00000
      9       6.9357     -0.00000
     10       9.6120      0.00000
     11      10.6503      0.00000
     12      10.6988      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -7.8556      1.00000
      3      -4.5226      1.00000
      4      -0.4324      1.00000
      5       3.9034     -0.00000
      6       5.0581     -0.00000
      7       6.4948     -0.00000
      8       6.8126     -0.00000
      9       6.9357     -0.00000
     10       9.6120      0.00000
     11      10.6503      0.00000
     12      10.6988      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4961      1.00000
      2      -6.3820      1.00000
      3      -3.0426      1.00000
      4       0.7948      1.00000
      5       1.8440      0.02858
      6       3.6658     -0.00000
      7       5.4135     -0.00000
      8       6.6828     -0.00000
      9       7.7138      0.00000
     10       7.9725      0.00000
     11       9.8727      0.00000
     12      10.0829      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4961      1.00000
      2      -6.3820      1.00000
      3      -3.0426      1.00000
      4       0.7948      1.00000
      5       1.8440      0.02858
      6       3.6658     -0.00000
      7       5.4135     -0.00000
      8       6.6828     -0.00000
      9       7.7138      0.00000
     10       7.9725      0.00000
     11       9.8727      0.00000
     12      10.0829      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4961      1.00000
      2      -6.3820      1.00000
      3      -3.0426      1.00000
      4       0.7948      1.00000
      5       1.8440      0.02858
      6       3.6658     -0.00000
      7       5.4135     -0.00000
      8       6.6828     -0.00000
      9       7.7138      0.00000
     10       7.9725      0.00000
     11       9.8727      0.00000
     12      10.0829      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6079      1.00000
      2      -4.4905      1.00000
      3      -1.7684      1.00000
      4      -0.9624      1.00000
      5       0.7373      1.00000
      6       2.9309     -0.00000
      7       3.9591     -0.00000
      8       6.7859     -0.00000
      9       7.6317      0.00000
     10       9.1508      0.00000
     11       9.3718      0.00000
     12      11.0554      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6079      1.00000
      2      -4.4905      1.00000
      3      -1.7684      1.00000
      4      -0.9624      1.00000
      5       0.7373      1.00000
      6       2.9309     -0.00000
      7       3.9591     -0.00000
      8       6.7859     -0.00000
      9       7.6317      0.00000
     10       9.1508      0.00000
     11       9.3718      0.00000
     12      11.0736      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6079      1.00000
      2      -4.4905      1.00000
      3      -1.7684      1.00000
      4      -0.9624      1.00000
      5       0.7373      1.00000
      6       2.9309     -0.00000
      7       3.9591     -0.00000
      8       6.7859     -0.00000
      9       7.6317      0.00000
     10       9.1508      0.00000
     11       9.3718      0.00000
     12      11.0740      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3114      1.00000
      2      -4.2895      1.00000
      3      -2.4950      1.00000
      4      -1.8265      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94877
      7       5.0419     -0.00000
      8       5.1033     -0.00000
      9       8.7536      0.00000
     10       8.8184      0.00000
     11       9.2040      0.00000
     12      10.9118      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3114      1.00000
      2      -4.2895      1.00000
      3      -2.4950      1.00000
      4      -1.8265      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94877
      7       5.0419     -0.00000
      8       5.1033     -0.00000
      9       8.7536      0.00000
     10       8.8184      0.00000
     11       9.2040      0.00000
     12      10.9118      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3114      1.00000
      2      -4.2895      1.00000
      3      -2.4950      1.00000
      4      -1.8265      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94877
      7       5.0419     -0.00000
      8       5.1033     -0.00000
      9       8.7536      0.00000
     10       8.8184      0.00000
     11       9.2040      0.00000
     12      10.9118      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2108      1.00000
      2      -9.1156      1.00000
      3      -5.8014      1.00000
      4      -1.6789      1.00000
      5       2.9737     -0.00000
      6       5.3898     -0.00000
      7       5.7348     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5494      0.00000
     11      10.5757      0.00000
     12      11.8337      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2108      1.00000
      2      -9.1156      1.00000
      3      -5.8014      1.00000
      4      -1.6789      1.00000
      5       2.9737     -0.00000
      6       5.3898     -0.00000
      7       5.7348     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5494      0.00000
     11      10.5757      0.00000
     12      11.8337      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2108      1.00000
      2      -9.1156      1.00000
      3      -5.8014      1.00000
      4      -1.6789      1.00000
      5       2.9737     -0.00000
      6       5.3898     -0.00000
      7       5.7348     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5494      0.00000
     11      10.5757      0.00000
     12      11.8337      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5652      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5652      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5652      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5652      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5652      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5652      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1294      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1294      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1294      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1294      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1294      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1294      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2620      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1436     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1948      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2620      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1436     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1949      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2620      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1436     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1949      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2620      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1436     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1949      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2620      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1436     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1949      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2620      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1436     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1949      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3337      1.00000
      2      -7.2253      1.00000
      3      -3.8852      1.00000
      4       0.1805      1.00000
      5       4.3489     -0.00000
      6       5.3608     -0.00000
      7       5.7954     -0.00000
      8       6.9963     -0.00000
      9       7.1789      0.00000
     10       7.3451      0.00000
     11       7.8470      0.00000
     12      10.4095      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3337      1.00000
      2      -7.2253      1.00000
      3      -3.8852      1.00000
      4       0.1805      1.00000
      5       4.3489     -0.00000
      6       5.3608     -0.00000
      7       5.7954     -0.00000
      8       6.9963     -0.00000
      9       7.1789      0.00000
     10       7.3451      0.00000
     11       7.8470      0.00000
     12      10.4102      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3337      1.00000
      2      -7.2253      1.00000
      3      -3.8852      1.00000
      4       0.1805      1.00000
      5       4.3489     -0.00000
      6       5.3608     -0.00000
      7       5.7954     -0.00000
      8       6.9963     -0.00000
      9       7.1789      0.00000
     10       7.3451      0.00000
     11       7.8470      0.00000
     12      10.4111      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6983      1.00000
      2      -3.6658      1.00000
      3      -1.8957      1.00000
      4      -1.2028      1.00000
      5       1.6611      0.64867
      6       2.0095     -0.02476
      7       3.8369     -0.00000
      8       5.4996     -0.00000
      9       5.7077     -0.00000
     10       6.0508     -0.00000
     11       8.7882      0.00000
     12       9.2921      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6983      1.00000
      2      -3.6658      1.00000
      3      -1.8957      1.00000
      4      -1.2028      1.00000
      5       1.6611      0.64867
      6       2.0095     -0.02476
      7       3.8369     -0.00000
      8       5.4996     -0.00000
      9       5.7077     -0.00000
     10       6.0508     -0.00000
     11       8.7882      0.00000
     12       9.2921      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6983      1.00000
      2      -3.6658      1.00000
      3      -1.8957      1.00000
      4      -1.2028      1.00000
      5       1.6611      0.64867
      6       2.0095     -0.02476
      7       3.8369     -0.00000
      8       5.4996     -0.00000
      9       5.7077     -0.00000
     10       6.0508     -0.00000
     11       8.7882      0.00000
     12       9.2921      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -4.0742      1.00000
      3      -0.8325      1.00000
      4       1.1074      1.00012
      5       1.4845      1.03052
      6       2.9534     -0.00000
      7       3.5713     -0.00000
      8       3.8736     -0.00000
      9       6.5029     -0.00000
     10       6.8663     -0.00000
     11       7.3835      0.00000
     12       9.6473      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -4.0742      1.00000
      3      -0.8325      1.00000
      4       1.1074      1.00012
      5       1.4845      1.03052
      6       2.9534     -0.00000
      7       3.5713     -0.00000
      8       3.8736     -0.00000
      9       6.5029     -0.00000
     10       6.8663     -0.00000
     11       7.3835      0.00000
     12       9.6473      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -4.0742      1.00000
      3      -0.8325      1.00000
      4       1.1074      1.00012
      5       1.4845      1.03052
      6       2.9534     -0.00000
      7       3.5713     -0.00000
      8       3.8736     -0.00000
      9       6.5029     -0.00000
     10       6.8663     -0.00000
     11       7.3835      0.00000
     12       9.6473      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6138      0.82067
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6138      0.82068
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6138      0.82067
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6138      0.82067
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6138      0.82067
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6138      0.82068
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8505      1.00000
      2      -1.8498      1.00000
      3      -1.7788      1.00000
      4      -0.3555      1.00000
      5       0.5959      1.00000
      6       0.5962      1.00000
      7       3.7408     -0.00000
      8       3.7408     -0.00000
      9       4.2693     -0.00000
     10       7.2824      0.00000
     11       7.2825      0.00000
     12       7.3584      0.00000
 Fermi energy:         1.6968247401

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8357      1.00000
      2      -9.7442      1.00000
      3      -6.4395      1.00000
      4      -2.3041      1.00000
      5       2.4427     -0.00000
      6       4.8810     -0.00000
      7       5.2282     -0.00000
      8       9.1538      0.00000
      9       9.4088      0.00000
     10      14.9448      0.00000
     11      14.9451      0.00000
     12      15.0709      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6274      1.00000
      2      -9.5348      1.00000
      3      -6.2269      1.00000
      4      -2.0960      1.00000
      5       2.6206     -0.00000
      6       5.0521     -0.00000
      7       5.3979     -0.00000
      8       9.2934      0.00000
      9       9.5662      0.00000
     10      12.0798      0.00000
     11      13.2829      0.00000
     12      13.5763      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6274      1.00000
      2      -9.5348      1.00000
      3      -6.2269      1.00000
      4      -2.0960      1.00000
      5       2.6206     -0.00000
      6       5.0521     -0.00000
      7       5.3979     -0.00000
      8       9.2934      0.00000
      9       9.5662      0.00000
     10      12.0798      0.00000
     11      13.2829      0.00000
     12      13.5763      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6274      1.00000
      2      -9.5348      1.00000
      3      -6.2269      1.00000
      4      -2.0960      1.00000
      5       2.6206     -0.00000
      6       5.0521     -0.00000
      7       5.3979     -0.00000
      8       9.2934      0.00000
      9       9.5662      0.00000
     10      12.0798      0.00000
     11      13.2829      0.00000
     12      13.5763      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0023      1.00000
      2      -8.9058      1.00000
      3      -5.5883      1.00000
      4      -1.4700      1.00000
      5       3.1476     -0.00000
      6       5.5520     -0.00000
      7       5.8995     -0.00000
      8       8.4600      0.00000
      9       9.8410      0.00000
     10       9.9839      0.00000
     11      10.4119      0.00000
     12      11.8394      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0023      1.00000
      2      -8.9058      1.00000
      3      -5.5883      1.00000
      4      -1.4700      1.00000
      5       3.1476     -0.00000
      6       5.5520     -0.00000
      7       5.8995     -0.00000
      8       8.4600      0.00000
      9       9.8410      0.00000
     10       9.9839      0.00000
     11      10.4119      0.00000
     12      11.8394      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0023      1.00000
      2      -8.9058      1.00000
      3      -5.5883      1.00000
      4      -1.4700      1.00000
      5       3.1476     -0.00000
      6       5.5520     -0.00000
      7       5.8995     -0.00000
      8       8.4600      0.00000
      9       9.8410      0.00000
     10       9.9839      0.00000
     11      10.4119      0.00000
     12      11.8394      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -7.8556      1.00000
      3      -4.5226      1.00000
      4      -0.4324      1.00000
      5       3.9034     -0.00000
      6       5.0581     -0.00000
      7       6.4948     -0.00000
      8       6.8126     -0.00000
      9       6.9357     -0.00000
     10       9.6120      0.00000
     11      10.6503      0.00000
     12      10.6988      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -7.8556      1.00000
      3      -4.5226      1.00000
      4      -0.4324      1.00000
      5       3.9034     -0.00000
      6       5.0581     -0.00000
      7       6.4948     -0.00000
      8       6.8126     -0.00000
      9       6.9357     -0.00000
     10       9.6120      0.00000
     11      10.6503      0.00000
     12      10.6988      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9595      1.00000
      2      -7.8556      1.00000
      3      -4.5226      1.00000
      4      -0.4324      1.00000
      5       3.9034     -0.00000
      6       5.0581     -0.00000
      7       6.4948     -0.00000
      8       6.8126     -0.00000
      9       6.9357     -0.00000
     10       9.6120      0.00000
     11      10.6503      0.00000
     12      10.6988      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4961      1.00000
      2      -6.3820      1.00000
      3      -3.0426      1.00000
      4       0.7948      1.00000
      5       1.8440      0.02859
      6       3.6658     -0.00000
      7       5.4135     -0.00000
      8       6.6828     -0.00000
      9       7.7138      0.00000
     10       7.9725      0.00000
     11       9.8727      0.00000
     12      10.0829      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4961      1.00000
      2      -6.3820      1.00000
      3      -3.0426      1.00000
      4       0.7948      1.00000
      5       1.8440      0.02859
      6       3.6658     -0.00000
      7       5.4135     -0.00000
      8       6.6828     -0.00000
      9       7.7138      0.00000
     10       7.9725      0.00000
     11       9.8727      0.00000
     12      10.0829      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4961      1.00000
      2      -6.3820      1.00000
      3      -3.0426      1.00000
      4       0.7948      1.00000
      5       1.8440      0.02859
      6       3.6658     -0.00000
      7       5.4135     -0.00000
      8       6.6828     -0.00000
      9       7.7138      0.00000
     10       7.9725      0.00000
     11       9.8727      0.00000
     12      10.0829      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6079      1.00000
      2      -4.4905      1.00000
      3      -1.7684      1.00000
      4      -0.9624      1.00000
      5       0.7373      1.00000
      6       2.9309     -0.00000
      7       3.9591     -0.00000
      8       6.7858     -0.00000
      9       7.6317      0.00000
     10       9.1508      0.00000
     11       9.3718      0.00000
     12      10.9565      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6079      1.00000
      2      -4.4905      1.00000
      3      -1.7684      1.00000
      4      -0.9624      1.00000
      5       0.7373      1.00000
      6       2.9309     -0.00000
      7       3.9591     -0.00000
      8       6.7859     -0.00000
      9       7.6317      0.00000
     10       9.1508      0.00000
     11       9.3718      0.00000
     12      10.9946      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6079      1.00000
      2      -4.4905      1.00000
      3      -1.7684      1.00000
      4      -0.9624      1.00000
      5       0.7373      1.00000
      6       2.9309     -0.00000
      7       3.9591     -0.00000
      8       6.7858     -0.00000
      9       7.6317      0.00000
     10       9.1508      0.00000
     11       9.3718      0.00000
     12      11.0504      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3114      1.00000
      2      -4.2895      1.00000
      3      -2.4950      1.00000
      4      -1.8265      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94877
      7       5.0419     -0.00000
      8       5.1033     -0.00000
      9       8.7536      0.00000
     10       8.8184      0.00000
     11       9.2040      0.00000
     12      10.9118      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3114      1.00000
      2      -4.2895      1.00000
      3      -2.4950      1.00000
      4      -1.8265      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94877
      7       5.0419     -0.00000
      8       5.1033     -0.00000
      9       8.7536      0.00000
     10       8.8184      0.00000
     11       9.2040      0.00000
     12      10.9118      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3114      1.00000
      2      -4.2895      1.00000
      3      -2.4950      1.00000
      4      -1.8265      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94877
      7       5.0419     -0.00000
      8       5.1033     -0.00000
      9       8.7536      0.00000
     10       8.8184      0.00000
     11       9.2040      0.00000
     12      10.9118      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2108      1.00000
      2      -9.1156      1.00000
      3      -5.8014      1.00000
      4      -1.6789      1.00000
      5       2.9737     -0.00000
      6       5.3898     -0.00000
      7       5.7348     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5494      0.00000
     11      10.5757      0.00000
     12      11.8337      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2108      1.00000
      2      -9.1156      1.00000
      3      -5.8014      1.00000
      4      -1.6789      1.00000
      5       2.9737     -0.00000
      6       5.3898     -0.00000
      7       5.7348     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5494      0.00000
     11      10.5757      0.00000
     12      11.8337      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2108      1.00000
      2      -9.1156      1.00000
      3      -5.8014      1.00000
      4      -1.6789      1.00000
      5       2.9737     -0.00000
      6       5.3898     -0.00000
      7       5.7348     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5494      0.00000
     11      10.5757      0.00000
     12      11.8337      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5653      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5653      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5653      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5653      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5653      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -8.2761      1.00000
      3      -4.9490      1.00000
      4      -0.8450      1.00000
      5       3.6561     -0.00000
      6       5.9683     -0.00000
      7       6.3539     -0.00000
      8       7.0720     -0.00000
      9       8.6375      0.00000
     10       8.9482      0.00000
     11      10.3043      0.00000
     12      10.5653      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1243      1.00000
      2      -7.0143      1.00000
      3      -3.6731      1.00000
      4       0.3701      1.00000
      5       3.3339     -0.00000
      6       4.7930     -0.00000
      7       5.4964     -0.00000
      8       7.0794     -0.00000
      9       7.4279      0.00000
     10       7.8328      0.00000
     11       8.5658      0.00000
     12       9.7784      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1289      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1289      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1289      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1289      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1289      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4492      1.00000
      2      -5.3301      1.00000
      3      -2.0260      1.00000
      4       0.0952      1.00000
      5       2.0427     -0.01733
      6       2.4441     -0.00000
      7       5.3818     -0.00000
      8       6.1435     -0.00000
      9       7.2142      0.00000
     10       8.5637      0.00000
     11       8.7024      0.00000
     12       9.1289      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2621      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1435     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1947      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2621      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1435     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1948      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2621      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1435     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1948      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2621      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1435     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1948      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2621      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1435     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1948      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3495      1.00000
      2      -3.2621      1.00000
      3      -2.8392      1.00000
      4      -0.7814      1.00000
      5       0.4162      1.00000
      6       2.6983     -0.00000
      7       4.1435     -0.00000
      8       6.2498     -0.00000
      9       6.7492     -0.00000
     10       8.1571      0.00000
     11       8.8088      0.00000
     12      10.1949      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3337      1.00000
      2      -7.2253      1.00000
      3      -3.8852      1.00000
      4       0.1805      1.00000
      5       4.3489     -0.00000
      6       5.3608     -0.00000
      7       5.7954     -0.00000
      8       6.9963     -0.00000
      9       7.1789      0.00000
     10       7.3451      0.00000
     11       7.8470      0.00000
     12      10.2981      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3337      1.00000
      2      -7.2253      1.00000
      3      -3.8852      1.00000
      4       0.1805      1.00000
      5       4.3489     -0.00000
      6       5.3608     -0.00000
      7       5.7954     -0.00000
      8       6.9963     -0.00000
      9       7.1789      0.00000
     10       7.3451      0.00000
     11       7.8470      0.00000
     12      10.4073      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3337      1.00000
      2      -7.2253      1.00000
      3      -3.8852      1.00000
      4       0.1805      1.00000
      5       4.3489     -0.00000
      6       5.3608     -0.00000
      7       5.7954     -0.00000
      8       6.9963     -0.00000
      9       7.1789      0.00000
     10       7.3451      0.00000
     11       7.8470      0.00000
     12      10.4032      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8703      1.00000
      2      -5.7524      1.00000
      3      -2.4150      1.00000
      4       1.3808      1.02396
      5       2.4050     -0.00000
      6       4.1778     -0.00000
      7       4.4535     -0.00000
      8       5.9058     -0.00000
      9       6.6570     -0.00000
     10       7.4036      0.00000
     11       8.3441      0.00000
     12       8.5091      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9837      1.00000
      2      -3.8658      1.00000
      3      -1.1695      1.00000
      4      -0.3545      1.00000
      5       1.3152      1.01056
      6       3.2382     -0.00000
      7       4.0266     -0.00000
      8       4.6610     -0.00000
      9       6.0744     -0.00000
     10       7.4319      0.00000
     11       8.2660      0.00000
     12       8.9601      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6983      1.00000
      2      -3.6658      1.00000
      3      -1.8957      1.00000
      4      -1.2028      1.00000
      5       1.6611      0.64870
      6       2.0095     -0.02476
      7       3.8369     -0.00000
      8       5.4996     -0.00000
      9       5.7077     -0.00000
     10       6.0508     -0.00000
     11       8.7882      0.00000
     12       9.2921      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6983      1.00000
      2      -3.6658      1.00000
      3      -1.8957      1.00000
      4      -1.2028      1.00000
      5       1.6611      0.64870
      6       2.0095     -0.02476
      7       3.8369     -0.00000
      8       5.4996     -0.00000
      9       5.7077     -0.00000
     10       6.0508     -0.00000
     11       8.7882      0.00000
     12       9.2921      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6983      1.00000
      2      -3.6658      1.00000
      3      -1.8957      1.00000
      4      -1.2028      1.00000
      5       1.6611      0.64870
      6       2.0095     -0.02476
      7       3.8369     -0.00000
      8       5.4996     -0.00000
      9       5.7077     -0.00000
     10       6.0508     -0.00000
     11       8.7882      0.00000
     12       9.2921      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -4.0742      1.00000
      3      -0.8325      1.00000
      4       1.1074      1.00012
      5       1.4845      1.03052
      6       2.9534     -0.00000
      7       3.5713     -0.00000
      8       3.8736     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3835      0.00000
     12       9.6473      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -4.0742      1.00000
      3      -0.8325      1.00000
      4       1.1074      1.00012
      5       1.4845      1.03052
      6       2.9534     -0.00000
      7       3.5713     -0.00000
      8       3.8736     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3835      0.00000
     12       9.6473      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -4.0742      1.00000
      3      -0.8325      1.00000
      4       1.1074      1.00012
      5       1.4845      1.03052
      6       2.9534     -0.00000
      7       3.5713     -0.00000
      8       3.8736     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3835      0.00000
     12       9.6473      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6137      0.82069
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6137      0.82069
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6137      0.82069
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6137      0.82069
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6137      0.82069
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1025      1.00000
      2      -2.0273      1.00000
      3      -1.6211      1.00000
      4       0.3629      1.00000
      5       0.7588      1.00000
      6       1.6137      0.82069
      7       3.1731     -0.00000
      8       4.1778     -0.00000
      9       5.3356     -0.00000
     10       6.3306     -0.00000
     11       7.4632      0.00000
     12       8.9902      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8505      1.00000
      2      -1.8498      1.00000
      3      -1.7788      1.00000
      4      -0.3555      1.00000
      5       0.5959      1.00000
      6       0.5962      1.00000
      7       3.7407     -0.00000
      8       3.7408     -0.00000
      9       4.2693     -0.00000
     10       7.2824      0.00000
     11       7.2825      0.00000
     12       7.3584      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
  8.112  13.849  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.849  23.638  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.112  13.849   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.849  23.638   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.098 -62.013   0.000   0.046  -0.000  -0.000  -0.044   0.000
-62.013  33.124  -0.000  -0.033   0.000   0.000   0.025  -0.000
  0.000  -0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
  0.046  -0.033  -0.000   1.746  -0.000   0.000  -0.268   0.000
 -0.000   0.000  -0.000  -0.000   2.118   0.000   0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051   0.000  -0.000
 -0.044   0.025   0.000  -0.268   0.000   0.000   0.041  -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      0.0011: real time      0.0011
    FORHF :  cpu time    128.0202: real time    128.8273
    FORNL :  cpu time      0.2824: real time      0.2855
    FORCOR:  cpu time      1.7730: real time      1.7822
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.911E-06 0.250E-06 0.121E+03   -.994E-13 -.569E-13 -.120E+03   -.100E-05 -.259E-06 -.148E+01
   -.915E-06 0.317E-06 0.293E-01   0.142E-12 0.889E-13 -.178E-01   0.844E-06 -.464E-06 -.915E-03
   0.849E-06 0.183E-05 -.121E+03   -.481E-13 -.325E-13 0.120E+03   -.794E-06 -.180E-05 0.148E+01
 -----------------------------------------------------------------------------------------------
   0.120E-05 0.270E-05 0.129E-01   -.554E-14 -.486E-15 0.000E+00   -.955E-06 -.252E-05 0.356E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.002166
      2.85746      1.64976      2.32452         0.000000      0.000000      0.005511
      0.00000      0.00000      4.64772         0.000001      0.000001     -0.007677
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.017055


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07726070 eV

  energy  without entropy=       -8.07783200  energy(sigma->0) =       -8.07745113
 
 d Force =-0.1417830E-05[-0.450E-05, 0.167E-05]  d Energy = 0.9049611E-05-0.105E-04
 d Force = 0.7335532E-01[ 0.734E-01, 0.734E-01]  d Ewald  = 0.7335532E-01-0.904E-10


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


    POTLOK:  cpu time      1.7740: real time      1.7827


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.431E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5676
 eigenvalue spectrum of G is  0.5676


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


    WAVPRE:  cpu time      0.0047: real time     30.5227
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0497: real time      0.0500
    POTLOK:  cpu time      1.7742: real time      1.7837
    EDDIAG:  cpu time    226.1351: real time    227.7187
    CHARGE:  cpu time      0.1434: real time      0.1446
 writing wavefunctions
     LOOP+:  cpu time   1043.6500: real time   1107.3578


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


    POTLOK:  cpu time      0.5517: real time      0.5557
    SETDIJ:  cpu time      1.2226: real time      1.2279
    TRIAL :  cpu time    226.8435: real time    228.4474
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1443: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time    228.7708: real time    230.3857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1100191E-03  (-0.2469531E-03)
 number of electron       9.0000000 magnetization      -0.0000024
 augmentation part       -0.0018550 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.33578221
  -Hartree energ DENC   =      -330.37410170
  -exchange      EXHF   =        19.73209411
  -V(xc)+E(xc)   XCENC  =       -50.23298973
  PAW double counting   =     62011.95421521   -61951.38270873
  entropy T*S    EENTRO =         0.00055301
  eigenvalues    EBANDS =       -32.33588263
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07714275 eV

  energy without entropy =       -8.07769576  energy(sigma->0) =       -8.07732709
  exchange ACFDT corr.  =        -0.00175747  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5526: real time      0.5567
    SETDIJ:  cpu time      1.2229: real time      1.2278
    TRIAL :  cpu time    226.8216: real time    228.4176
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1445: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    228.7452: real time    230.3512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1207734E-03  ( 0.9646189E-06)
 number of electron       9.0000000 magnetization      -0.0000024
 augmentation part       -0.0018544 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.33578221
  -Hartree energ DENC   =      -330.37236970
  -exchange      EXHF   =        19.73209398
  -V(xc)+E(xc)   XCENC  =       -50.23299017
  PAW double counting   =     62012.09016203   -61951.51865255
  entropy T*S    EENTRO =         0.00055350
  eigenvalues    EBANDS =       -32.33773854
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726352 eV

  energy without entropy =       -8.07781703  energy(sigma->0) =       -8.07744802
  exchange ACFDT corr.  =        -0.00175715  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5521: real time      0.5561
    SETDIJ:  cpu time      1.2130: real time      1.2178
    TRIAL :  cpu time    227.1242: real time    228.7363
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1460: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time    229.0389: real time    230.6610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3160781E-04  (-0.3766907E-04)
 number of electron       9.0000000 magnetization      -0.0000024
 augmentation part       -0.0018538 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.33578221
  -Hartree energ DENC   =      -330.37077364
  -exchange      EXHF   =        19.73209631
  -V(xc)+E(xc)   XCENC  =       -50.23298879
  PAW double counting   =     62012.33011761   -61951.75859507
  entropy T*S    EENTRO =         0.00055383
  eigenvalues    EBANDS =       -32.33932027
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07723192 eV

  energy without entropy =       -8.07778575  energy(sigma->0) =       -8.07741653
  exchange ACFDT corr.  =        -0.00175701  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5526: real time      0.5566
    SETDIJ:  cpu time      1.2241: real time      1.2290
    TRIAL :  cpu time    226.3080: real time    227.8987
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1447: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time    228.2330: real time    229.8337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2790236E-04  (-0.2531077E-04)
 number of electron       9.0000000 magnetization      -0.0000023
 augmentation part       -0.0018535 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.33578221
  -Hartree energ DENC   =      -330.36998062
  -exchange      EXHF   =        19.73210039
  -V(xc)+E(xc)   XCENC  =       -50.23298686
  PAW double counting   =     62012.75111393   -61952.17960697
  entropy T*S    EENTRO =         0.00055382
  eigenvalues    EBANDS =       -32.34013194
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07725982 eV

  energy without entropy =       -8.07781364  energy(sigma->0) =       -8.07744442
  exchange ACFDT corr.  =        -0.00175683  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5520: real time      0.5559
    SETDIJ:  cpu time      1.2226: real time      1.2274
    TRIAL :  cpu time    226.4331: real time    228.0330
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    226.1173: real time    227.6877
    CHARGE:  cpu time      0.1449: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time    454.4735: real time    457.6538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5834096E-05  ( 0.9618841E-06)
 number of electron       9.0000000 magnetization      -0.0000023
 augmentation part       -0.0018537 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.33578221
  -Hartree energ DENC   =      -330.37008344
  -exchange      EXHF   =        19.73211165
  -V(xc)+E(xc)   XCENC  =       -50.23298528
  PAW double counting   =     62012.87670110   -61952.30521701
  entropy T*S    EENTRO =         0.00055360
  eigenvalues    EBANDS =       -32.34001943
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726565 eV

  energy without entropy =       -8.07781925  energy(sigma->0) =       -8.07745018
  exchange ACFDT corr.  =        -0.00175678  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9313


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1877       2 -71.1273       3 -71.2064
 
 
 
 E-fermi :   1.6966     XC(G=0):  -4.3869     alpha+bet : -7.1006

 Fermi energy:         1.6965842226

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8373      1.00000
      2      -9.7453      1.00000
      3      -6.4395      1.00000
      4      -2.3043      1.00000
      5       2.4432     -0.00000
      6       4.8815     -0.00000
      7       5.2289     -0.00000
      8       9.1543      0.00000
      9       9.4091      0.00000
     10      14.9432      0.00000
     11      14.9440      0.00000
     12      15.0693      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6290      1.00000
      2      -9.5358      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6211     -0.00000
      6       5.0526     -0.00000
      7       5.3985     -0.00000
      8       9.2939      0.00000
      9       9.5664      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6290      1.00000
      2      -9.5358      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6211     -0.00000
      6       5.0526     -0.00000
      7       5.3985     -0.00000
      8       9.2939      0.00000
      9       9.5664      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6290      1.00000
      2      -9.5358      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6211     -0.00000
      6       5.0526     -0.00000
      7       5.3985     -0.00000
      8       9.2939      0.00000
      9       9.5664      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9069      1.00000
      3      -5.5883      1.00000
      4      -1.4703      1.00000
      5       3.1481     -0.00000
      6       5.5525     -0.00000
      7       5.9001     -0.00000
      8       8.4586      0.00000
      9       9.8412      0.00000
     10       9.9837      0.00000
     11      10.4112      0.00000
     12      11.8378      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9069      1.00000
      3      -5.5883      1.00000
      4      -1.4703      1.00000
      5       3.1481     -0.00000
      6       5.5525     -0.00000
      7       5.9001     -0.00000
      8       8.4586      0.00000
      9       9.8412      0.00000
     10       9.9837      0.00000
     11      10.4112      0.00000
     12      11.8378      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9069      1.00000
      3      -5.5883      1.00000
      4      -1.4703      1.00000
      5       3.1481     -0.00000
      6       5.5525     -0.00000
      7       5.9001     -0.00000
      8       8.4586      0.00000
      9       9.8412      0.00000
     10       9.9837      0.00000
     11      10.4112      0.00000
     12      11.8378      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9611      1.00000
      2      -7.8567      1.00000
      3      -4.5226      1.00000
      4      -0.4327      1.00000
      5       3.9035     -0.00000
      6       5.0570     -0.00000
      7       6.4952     -0.00000
      8       6.8130     -0.00000
      9       6.9348     -0.00000
     10       9.6119      0.00000
     11      10.6504      0.00000
     12      10.6972      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9611      1.00000
      2      -7.8567      1.00000
      3      -4.5226      1.00000
      4      -0.4327      1.00000
      5       3.9035     -0.00000
      6       5.0570     -0.00000
      7       6.4952     -0.00000
      8       6.8130     -0.00000
      9       6.9348     -0.00000
     10       9.6119      0.00000
     11      10.6504      0.00000
     12      10.6972      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9611      1.00000
      2      -7.8567      1.00000
      3      -4.5226      1.00000
      4      -0.4327      1.00000
      5       3.9035     -0.00000
      6       5.0570     -0.00000
      7       6.4952     -0.00000
      8       6.8130     -0.00000
      9       6.9348     -0.00000
     10       9.6119      0.00000
     11      10.6503      0.00000
     12      10.6972      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4977      1.00000
      2      -6.3831      1.00000
      3      -3.0426      1.00000
      4       0.7942      1.00000
      5       1.8428      0.02964
      6       3.6647     -0.00000
      7       5.4139     -0.00000
      8       6.6827     -0.00000
      9       7.7142      0.00000
     10       7.9731      0.00000
     11       9.8711      0.00000
     12      10.0824      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4977      1.00000
      2      -6.3831      1.00000
      3      -3.0426      1.00000
      4       0.7942      1.00000
      5       1.8428      0.02964
      6       3.6647     -0.00000
      7       5.4139     -0.00000
      8       6.6827     -0.00000
      9       7.7142      0.00000
     10       7.9731      0.00000
     11       9.8711      0.00000
     12      10.0824      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4977      1.00000
      2      -6.3831      1.00000
      3      -3.0426      1.00000
      4       0.7942      1.00000
      5       1.8428      0.02964
      6       3.6647     -0.00000
      7       5.4139     -0.00000
      8       6.6827     -0.00000
      9       7.7142      0.00000
     10       7.9731      0.00000
     11       9.8711      0.00000
     12      10.0824      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7697      1.00000
      4      -0.9629      1.00000
      5       0.7364      1.00000
      6       2.9306     -0.00000
      7       3.9590     -0.00000
      8       6.7862     -0.00000
      9       7.6315      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      11.0394      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7697      1.00000
      4      -0.9629      1.00000
      5       0.7364      1.00000
      6       2.9306     -0.00000
      7       3.9590     -0.00000
      8       6.7862     -0.00000
      9       7.6315      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      11.0720      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7697      1.00000
      4      -0.9629      1.00000
      5       0.7364      1.00000
      6       2.9306     -0.00000
      7       3.9590     -0.00000
      8       6.7862     -0.00000
      9       7.6315      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      11.0726      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2912      1.00000
      3      -2.4961      1.00000
      4      -1.8275      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94836
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7541      0.00000
     10       8.8184      0.00000
     11       9.2024      0.00000
     12      10.9106      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2912      1.00000
      3      -2.4961      1.00000
      4      -1.8275      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94836
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7540      0.00000
     10       8.8184      0.00000
     11       9.2024      0.00000
     12      10.9106      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2912      1.00000
      3      -2.4961      1.00000
      4      -1.8275      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94836
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7541      0.00000
     10       8.8184      0.00000
     11       9.2024      0.00000
     12      10.9106      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8014      1.00000
      4      -1.6792      1.00000
      5       2.9742     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8325      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8014      1.00000
      4      -1.6792      1.00000
      5       2.9742     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8325      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8014      1.00000
      4      -1.6792      1.00000
      5       2.9742     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8325      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6731      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6731      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6731      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5653      0.00000
     12       9.7774      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6731      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5653      0.00000
     12       9.7774      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6731      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6731      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7024      0.00000
     12       9.1280      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7024      0.00000
     12       9.1280      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7024      0.00000
     12       9.1280      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7024      0.00000
     12       9.1280      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7024      0.00000
     12       9.1280      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7024      0.00000
     12       9.1280      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1949      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3353      1.00000
      2      -7.2263      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3490     -0.00000
      6       5.3594     -0.00000
      7       5.7943     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3456      0.00000
     11       7.8461      0.00000
     12      10.4093      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3353      1.00000
      2      -7.2263      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3490     -0.00000
      6       5.3594     -0.00000
      7       5.7943     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3456      0.00000
     11       7.8461      0.00000
     12      10.4101      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3353      1.00000
      2      -7.2263      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3490     -0.00000
      6       5.3594     -0.00000
      7       5.7943     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3456      0.00000
     11       7.8461      0.00000
     12      10.4109      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1708      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1708      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6999      1.00000
      2      -3.6675      1.00000
      3      -1.8969      1.00000
      4      -1.2038      1.00000
      5       1.6611      0.64778
      6       2.0093     -0.02475
      7       3.8356     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7882      0.00000
     12       9.2926      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6999      1.00000
      2      -3.6675      1.00000
      3      -1.8969      1.00000
      4      -1.2038      1.00000
      5       1.6611      0.64778
      6       2.0093     -0.02476
      7       3.8356     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7882      0.00000
     12       9.2926      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6999      1.00000
      2      -3.6675      1.00000
      3      -1.8969      1.00000
      4      -1.2038      1.00000
      5       1.6611      0.64778
      6       2.0093     -0.02475
      7       3.8356     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7882      0.00000
     12       9.2926      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0753      1.00000
      3      -0.8327      1.00000
      4       1.1058      1.00012
      5       1.4830      1.03078
      6       2.9523     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3840      0.00000
     12       9.6432      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0753      1.00000
      3      -0.8327      1.00000
      4       1.1058      1.00012
      5       1.4830      1.03078
      6       2.9523     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3840      0.00000
     12       9.6432      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0753      1.00000
      3      -0.8327      1.00000
      4       1.1058      1.00012
      5       1.4830      1.03078
      6       2.9523     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3840      0.00000
     12       9.6432      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82068
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82068
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82068
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82068
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82068
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82068
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8530      1.00000
      2      -1.8507      1.00000
      3      -1.7806      1.00000
      4      -0.3568      1.00000
      5       0.5920      1.00000
      6       0.5982      1.00000
      7       3.7377     -0.00000
      8       3.7439     -0.00000
      9       4.2694     -0.00000
     10       7.2812      0.00000
     11       7.2832      0.00000
     12       7.3583      0.00000
 Fermi energy:         1.6965842226

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8373      1.00000
      2      -9.7453      1.00000
      3      -6.4395      1.00000
      4      -2.3043      1.00000
      5       2.4432     -0.00000
      6       4.8815     -0.00000
      7       5.2289     -0.00000
      8       9.1543      0.00000
      9       9.4091      0.00000
     10      14.9432      0.00000
     11      14.9436      0.00000
     12      15.0693      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6290      1.00000
      2      -9.5358      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6211     -0.00000
      6       5.0526     -0.00000
      7       5.3985     -0.00000
      8       9.2939      0.00000
      9       9.5664      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6290      1.00000
      2      -9.5358      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6211     -0.00000
      6       5.0526     -0.00000
      7       5.3985     -0.00000
      8       9.2939      0.00000
      9       9.5664      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6290      1.00000
      2      -9.5358      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6211     -0.00000
      6       5.0526     -0.00000
      7       5.3985     -0.00000
      8       9.2939      0.00000
      9       9.5664      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9069      1.00000
      3      -5.5883      1.00000
      4      -1.4703      1.00000
      5       3.1481     -0.00000
      6       5.5525     -0.00000
      7       5.9001     -0.00000
      8       8.4586      0.00000
      9       9.8412      0.00000
     10       9.9837      0.00000
     11      10.4112      0.00000
     12      11.8378      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9069      1.00000
      3      -5.5883      1.00000
      4      -1.4703      1.00000
      5       3.1481     -0.00000
      6       5.5525     -0.00000
      7       5.9001     -0.00000
      8       8.4586      0.00000
      9       9.8412      0.00000
     10       9.9837      0.00000
     11      10.4112      0.00000
     12      11.8378      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9069      1.00000
      3      -5.5883      1.00000
      4      -1.4703      1.00000
      5       3.1481     -0.00000
      6       5.5525     -0.00000
      7       5.9001     -0.00000
      8       8.4586      0.00000
      9       9.8412      0.00000
     10       9.9837      0.00000
     11      10.4112      0.00000
     12      11.8378      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9611      1.00000
      2      -7.8567      1.00000
      3      -4.5226      1.00000
      4      -0.4327      1.00000
      5       3.9035     -0.00000
      6       5.0570     -0.00000
      7       6.4952     -0.00000
      8       6.8130     -0.00000
      9       6.9348     -0.00000
     10       9.6119      0.00000
     11      10.6504      0.00000
     12      10.6972      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9611      1.00000
      2      -7.8567      1.00000
      3      -4.5226      1.00000
      4      -0.4327      1.00000
      5       3.9035     -0.00000
      6       5.0570     -0.00000
      7       6.4952     -0.00000
      8       6.8130     -0.00000
      9       6.9348     -0.00000
     10       9.6119      0.00000
     11      10.6504      0.00000
     12      10.6972      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9611      1.00000
      2      -7.8567      1.00000
      3      -4.5226      1.00000
      4      -0.4327      1.00000
      5       3.9035     -0.00000
      6       5.0570     -0.00000
      7       6.4952     -0.00000
      8       6.8130     -0.00000
      9       6.9348     -0.00000
     10       9.6119      0.00000
     11      10.6504      0.00000
     12      10.6972      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4977      1.00000
      2      -6.3831      1.00000
      3      -3.0426      1.00000
      4       0.7942      1.00000
      5       1.8428      0.02965
      6       3.6647     -0.00000
      7       5.4139     -0.00000
      8       6.6827     -0.00000
      9       7.7142      0.00000
     10       7.9731      0.00000
     11       9.8711      0.00000
     12      10.0824      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4977      1.00000
      2      -6.3831      1.00000
      3      -3.0426      1.00000
      4       0.7942      1.00000
      5       1.8428      0.02965
      6       3.6647     -0.00000
      7       5.4139     -0.00000
      8       6.6827     -0.00000
      9       7.7142      0.00000
     10       7.9731      0.00000
     11       9.8711      0.00000
     12      10.0824      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4977      1.00000
      2      -6.3831      1.00000
      3      -3.0426      1.00000
      4       0.7942      1.00000
      5       1.8428      0.02965
      6       3.6647     -0.00000
      7       5.4139     -0.00000
      8       6.6827     -0.00000
      9       7.7142      0.00000
     10       7.9731      0.00000
     11       9.8711      0.00000
     12      10.0824      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7697      1.00000
      4      -0.9629      1.00000
      5       0.7364      1.00000
      6       2.9306     -0.00000
      7       3.9590     -0.00000
      8       6.7862     -0.00000
      9       7.6315      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      10.8763      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7697      1.00000
      4      -0.9629      1.00000
      5       0.7364      1.00000
      6       2.9306     -0.00000
      7       3.9590     -0.00000
      8       6.7862     -0.00000
      9       7.6315      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      10.9367      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7697      1.00000
      4      -0.9629      1.00000
      5       0.7364      1.00000
      6       2.9306     -0.00000
      7       3.9590     -0.00000
      8       6.7862     -0.00000
      9       7.6315      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      11.0308      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2912      1.00000
      3      -2.4961      1.00000
      4      -1.8275      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94836
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7541      0.00000
     10       8.8184      0.00000
     11       9.2024      0.00000
     12      10.9106      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2912      1.00000
      3      -2.4961      1.00000
      4      -1.8275      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94836
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7540      0.00000
     10       8.8184      0.00000
     11       9.2024      0.00000
     12      10.9106      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2912      1.00000
      3      -2.4961      1.00000
      4      -1.8275      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94836
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7541      0.00000
     10       8.8184      0.00000
     11       9.2024      0.00000
     12      10.9106      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8014      1.00000
      4      -1.6792      1.00000
      5       2.9742     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8325      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8014      1.00000
      4      -1.6792      1.00000
      5       2.9742     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8325      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8014      1.00000
      4      -1.6792      1.00000
      5       2.9742     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8050      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8325      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2772      1.00000
      3      -4.9490      1.00000
      4      -0.8453      1.00000
      5       3.6565     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3046      0.00000
     12      10.5614      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6732      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5653      0.00000
     12       9.7774      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6732      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5653      0.00000
     12       9.7774      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6732      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5653      0.00000
     12       9.7774      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6732      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5653      0.00000
     12       9.7774      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6732      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5653      0.00000
     12       9.7774      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1259      1.00000
      2      -7.0154      1.00000
      3      -3.6732      1.00000
      4       0.3698      1.00000
      5       3.3324     -0.00000
      6       4.7931     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4283      0.00000
     10       7.8320      0.00000
     11       8.5653      0.00000
     12       9.7774      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7023      0.00000
     12       9.1276      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7023      0.00000
     12       9.1276      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7023      0.00000
     12       9.1276      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7023      0.00000
     12       9.1276      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7023      0.00000
     12       9.1276      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4508      1.00000
      2      -5.3312      1.00000
      3      -2.0261      1.00000
      4       0.0937      1.00000
      5       2.0421     -0.01735
      6       2.4433     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7023      0.00000
     12       9.1276      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1947      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2632      1.00000
      3      -2.8409      1.00000
      4      -0.7824      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1572      0.00000
     11       8.8080      0.00000
     12      10.1948      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3353      1.00000
      2      -7.2263      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3490     -0.00000
      6       5.3594     -0.00000
      7       5.7943     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3456      0.00000
     11       7.8461      0.00000
     12      10.2895      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3353      1.00000
      2      -7.2263      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3490     -0.00000
      6       5.3594     -0.00000
      7       5.7943     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3456      0.00000
     11       7.8461      0.00000
     12      10.4071      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3353      1.00000
      2      -7.2263      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3490     -0.00000
      6       5.3594     -0.00000
      7       5.7943     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3456      0.00000
     11       7.8461      0.00000
     12      10.4027      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4035      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4035      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4035      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4035      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8719      1.00000
      2      -5.7534      1.00000
      3      -2.4151      1.00000
      4       1.3802      1.02390
      5       2.4038     -0.00000
      6       4.1767     -0.00000
      7       4.4521     -0.00000
      8       5.9058     -0.00000
      9       6.6564     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9853      1.00000
      2      -3.8669      1.00000
      3      -1.1709      1.00000
      4      -0.3550      1.00000
      5       1.3142      1.01053
      6       3.2375     -0.00000
      7       4.0258     -0.00000
      8       4.6606     -0.00000
      9       6.0736     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6999      1.00000
      2      -3.6675      1.00000
      3      -1.8969      1.00000
      4      -1.2038      1.00000
      5       1.6611      0.64781
      6       2.0093     -0.02476
      7       3.8355     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7882      0.00000
     12       9.2926      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6999      1.00000
      2      -3.6675      1.00000
      3      -1.8969      1.00000
      4      -1.2038      1.00000
      5       1.6611      0.64781
      6       2.0093     -0.02476
      7       3.8355     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7882      0.00000
     12       9.2925      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6999      1.00000
      2      -3.6675      1.00000
      3      -1.8969      1.00000
      4      -1.2038      1.00000
      5       1.6611      0.64781
      6       2.0093     -0.02476
      7       3.8355     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7882      0.00000
     12       9.2926      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0753      1.00000
      3      -0.8327      1.00000
      4       1.1058      1.00012
      5       1.4830      1.03078
      6       2.9523     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3840      0.00000
     12       9.6432      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0753      1.00000
      3      -0.8327      1.00000
      4       1.1058      1.00012
      5       1.4830      1.03078
      6       2.9523     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3840      0.00000
     12       9.6432      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0753      1.00000
      3      -0.8327      1.00000
      4       1.1058      1.00012
      5       1.4830      1.03078
      6       2.9523     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3840      0.00000
     12       9.6432      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82069
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82069
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82069
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82069
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82069
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1042      1.00000
      2      -2.0284      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6133      0.82069
      7       3.1723     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4629      0.00000
     12       8.9904      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8530      1.00000
      2      -1.8507      1.00000
      3      -1.7806      1.00000
      4      -0.3568      1.00000
      5       0.5920      1.00000
      6       0.5982      1.00000
      7       3.7377     -0.00000
      8       3.7439     -0.00000
      9       4.2694     -0.00000
     10       7.2812      0.00000
     11       7.2832      0.00000
     12       7.3583      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
  8.111  13.849  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.849  23.637  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.008  -0.013  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.111  13.849   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.849  23.637   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.008  -0.013  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.095 -62.011  -0.000   0.044  -0.000  -0.000  -0.044   0.000
-62.011  33.123   0.000  -0.032   0.000   0.000   0.025  -0.000
 -0.000   0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
  0.044  -0.032  -0.000   1.747  -0.000   0.000  -0.268   0.000
 -0.000   0.000  -0.000  -0.000   2.118   0.000   0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.044   0.025   0.000  -0.268   0.000  -0.000   0.041  -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      0.0011: real time      0.0011
    FORHF :  cpu time    128.0186: real time    128.8146
    FORNL :  cpu time      0.2830: real time      0.2863
    FORCOR:  cpu time      1.7753: real time      1.7841
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.101E-06 -.424E-06 0.121E+03   -.987E-13 -.543E-13 -.120E+03   -.133E-06 0.457E-06 -.148E+01
   -.536E-06 -.725E-07 0.220E-02   0.138E-12 0.819E-13 -.216E-01   0.419E-06 -.130E-06 -.365E-02
   0.192E-06 0.129E-06 -.121E+03   -.447E-13 -.281E-13 0.120E+03   -.856E-07 0.245E-08 0.150E+01
 -----------------------------------------------------------------------------------------------
   -.398E-06 -.468E-06 -.403E-01   -.554E-14 -.486E-15 0.000E+00   0.200E-06 0.329E-06 0.143E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.008978
      2.85746      1.64976      2.32445         0.000000      0.000000     -0.014299
      0.00000      0.00000      4.64729         0.000001      0.000001      0.005321
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.025122


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07726565 eV

  energy  without entropy=       -8.07781925  energy(sigma->0) =       -8.07745018
 
 d Force = 0.8240064E-06[-0.126E-05, 0.290E-05]  d Energy = 0.4950707E-05-0.413E-05
 d Force =-0.5157273E-01[-0.516E-01,-0.516E-01]  d Ewald  =-0.5157273E-01 0.194E-10


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


    POTLOK:  cpu time      1.7741: real time      1.7835


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.112E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1536
 eigenvalue spectrum of G is  0.1536


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


    WAVPRE:  cpu time      0.0046: real time      8.2064
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0489: real time      0.0492
    POTLOK:  cpu time      1.7675: real time      1.7770
    EDDIAG:  cpu time    225.9862: real time    227.5526
    CHARGE:  cpu time      0.1443: real time      0.1454
 writing wavefunctions
     LOOP+:  cpu time   1729.6924: real time   1784.4838


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


    POTLOK:  cpu time      0.5526: real time      0.5571
    SETDIJ:  cpu time      1.2232: real time      1.2281
    TRIAL :  cpu time    226.2577: real time    227.8484
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1452: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time    228.1873: real time    229.7892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6160662E-03  (-0.1272066E-02)
 number of electron       9.0000000 magnetization      -0.0000020
 augmentation part       -0.0018544 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.31982816
  -Hartree energ DENC   =      -330.36275684
  -exchange      EXHF   =        19.73204394
  -V(xc)+E(xc)   XCENC  =       -50.23300214
  PAW double counting   =     62012.15141860   -61951.57989710
  entropy T*S    EENTRO =         0.00055739
  eigenvalues    EBANDS =       -32.33073006
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07664375 eV

  energy without entropy =       -8.07720114  energy(sigma->0) =       -8.07682955
  exchange ACFDT corr.  =        -0.00175702  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5520: real time      0.5560
    SETDIJ:  cpu time      1.2228: real time      1.2276
    TRIAL :  cpu time    227.0593: real time    228.6576
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1454: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time    228.9829: real time    230.5913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6194169E-03  ( 0.1177032E-04)
 number of electron       9.0000000 magnetization      -0.0000020
 augmentation part       -0.0018552 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.31982816
  -Hartree energ DENC   =      -330.35907673
  -exchange      EXHF   =        19.73200492
  -V(xc)+E(xc)   XCENC  =       -50.23301826
  PAW double counting   =     62011.52409026   -61950.95260309
  entropy T*S    EENTRO =         0.00055790
  eigenvalues    EBANDS =       -32.33494203
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726317 eV

  energy without entropy =       -8.07782107  energy(sigma->0) =       -8.07744914
  exchange ACFDT corr.  =        -0.00175570  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5562
    SETDIJ:  cpu time      1.2243: real time      1.2292
    TRIAL :  cpu time    227.0130: real time    228.6127
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1442: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time    228.9373: real time    230.5470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1688305E-03  (-0.1907745E-03)
 number of electron       9.0000000 magnetization      -0.0000019
 augmentation part       -0.0018561 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.31982816
  -Hartree energ DENC   =      -330.35608245
  -exchange      EXHF   =        19.73197136
  -V(xc)+E(xc)   XCENC  =       -50.23302940
  PAW double counting   =     62010.37258253   -61949.80109149
  entropy T*S    EENTRO =         0.00055830
  eigenvalues    EBANDS =       -32.33772717
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07709434 eV

  energy without entropy =       -8.07765264  energy(sigma->0) =       -8.07728044
  exchange ACFDT corr.  =        -0.00175568  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5522: real time      0.5563
    SETDIJ:  cpu time      1.2241: real time      1.2290
    TRIAL :  cpu time    226.8439: real time    228.4411
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1451: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time    228.7688: real time    230.3762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387637E-03  (-0.1211360E-03)
 number of electron       9.0000000 magnetization      -0.0000019
 augmentation part       -0.0018570 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.31982816
  -Hartree energ DENC   =      -330.35446766
  -exchange      EXHF   =        19.73194997
  -V(xc)+E(xc)   XCENC  =       -50.23303768
  PAW double counting   =     62009.21215063   -61948.64065924
  entropy T*S    EENTRO =         0.00055820
  eigenvalues    EBANDS =       -32.33945179
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07723310 eV

  energy without entropy =       -8.07779130  energy(sigma->0) =       -8.07741917
  exchange ACFDT corr.  =        -0.00175550  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5521: real time      0.5562
    SETDIJ:  cpu time      1.2241: real time      1.2290
    TRIAL :  cpu time    226.9667: real time    228.5638
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1441: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    228.8904: real time    230.4976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197289E-04  ( 0.8973647E-05)
 number of electron       9.0000000 magnetization      -0.0000018
 augmentation part       -0.0018578 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.31982816
  -Hartree energ DENC   =      -330.35447726
  -exchange      EXHF   =        19.73194475
  -V(xc)+E(xc)   XCENC  =       -50.23303989
  PAW double counting   =     62008.03710271   -61947.46559902
  entropy T*S    EENTRO =         0.00055801
  eigenvalues    EBANDS =       -32.33946894
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07725507 eV

  energy without entropy =       -8.07781309  energy(sigma->0) =       -8.07744108
  exchange ACFDT corr.  =        -0.00175557  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5524: real time      0.5564
    SETDIJ:  cpu time      1.2245: real time      1.2293
    TRIAL :  cpu time    227.0277: real time    228.6205
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1444: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time    228.9524: real time    230.5552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1050546E-04  (-0.4635605E-04)
 number of electron       9.0000000 magnetization      -0.0000018
 augmentation part       -0.0018583 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.31982816
  -Hartree energ DENC   =      -330.35526524
  -exchange      EXHF   =        19.73194952
  -V(xc)+E(xc)   XCENC  =       -50.23303813
  PAW double counting   =     62007.10450971   -61946.53300499
  entropy T*S    EENTRO =         0.00055797
  eigenvalues    EBANDS =       -32.33867783
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07724457 eV

  energy without entropy =       -8.07780254  energy(sigma->0) =       -8.07743056
  exchange ACFDT corr.  =        -0.00175563  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5523: real time      0.5562
    SETDIJ:  cpu time      1.2237: real time      1.2284
    TRIAL :  cpu time    226.8298: real time    228.4287
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1444: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    228.7537: real time    230.3625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2565874E-04  (-0.3337857E-05)
 number of electron       9.0000000 magnetization      -0.0000018
 augmentation part       -0.0018587 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.31982816
  -Hartree energ DENC   =      -330.35596166
  -exchange      EXHF   =        19.73195567
  -V(xc)+E(xc)   XCENC  =       -50.23303617
  PAW double counting   =     62006.43760144   -61945.86610852
  entropy T*S    EENTRO =         0.00055797
  eigenvalues    EBANDS =       -32.33800334
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07727023 eV

  energy without entropy =       -8.07782820  energy(sigma->0) =       -8.07745622
  exchange ACFDT corr.  =        -0.00175558  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5529: real time      0.5569
    SETDIJ:  cpu time      1.2231: real time      1.2280
    TRIAL :  cpu time    226.8496: real time    228.4450
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    226.2542: real time    227.8335
    CHARGE:  cpu time      0.1450: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time    455.0285: real time    458.2132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5034410E-05  (-0.4529164E-05)
 number of electron       9.0000000 magnetization      -0.0000017
 augmentation part       -0.0018591 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.31982816
  -Hartree energ DENC   =      -330.35628298
  -exchange      EXHF   =        19.73196090
  -V(xc)+E(xc)   XCENC  =       -50.23303469
  PAW double counting   =     62005.82932884   -61945.25783293
  entropy T*S    EENTRO =         0.00055802
  eigenvalues    EBANDS =       -32.33768550
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726519 eV

  energy without entropy =       -8.07782322  energy(sigma->0) =       -8.07745120
  exchange ACFDT corr.  =        -0.00175555  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0120


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1837       2 -71.1269       3 -71.2103
 
 
 
 E-fermi :   1.6967     XC(G=0):  -4.3869     alpha+bet : -7.1006

 Fermi energy:         1.6966503748

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8369      1.00000
      2      -9.7451      1.00000
      3      -6.4395      1.00000
      4      -2.3042      1.00000
      5       2.4430     -0.00000
      6       4.8814     -0.00000
      7       5.2288     -0.00000
      8       9.1542      0.00000
      9       9.4091      0.00000
     10      14.9436      0.00000
     11      14.9445      0.00000
     12      15.0698      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6286      1.00000
      2      -9.5356      1.00000
      3      -6.2270      1.00000
      4      -2.0962      1.00000
      5       2.6209     -0.00000
      6       5.0524     -0.00000
      7       5.3984     -0.00000
      8       9.2938      0.00000
      9       9.5664      0.00000
     10      12.0788      0.00000
     11      13.2818      0.00000
     12      13.5754      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6286      1.00000
      2      -9.5356      1.00000
      3      -6.2270      1.00000
      4      -2.0962      1.00000
      5       2.6209     -0.00000
      6       5.0524     -0.00000
      7       5.3984     -0.00000
      8       9.2938      0.00000
      9       9.5664      0.00000
     10      12.0788      0.00000
     11      13.2818      0.00000
     12      13.5754      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6286      1.00000
      2      -9.5356      1.00000
      3      -6.2270      1.00000
      4      -2.0962      1.00000
      5       2.6209     -0.00000
      6       5.0524     -0.00000
      7       5.3984     -0.00000
      8       9.2938      0.00000
      9       9.5664      0.00000
     10      12.0788      0.00000
     11      13.2818      0.00000
     12      13.5754      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1479     -0.00000
      6       5.5523     -0.00000
      7       5.9000     -0.00000
      8       8.4590      0.00000
      9       9.8412      0.00000
     10       9.9838      0.00000
     11      10.4114      0.00000
     12      11.8383      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1479     -0.00000
      6       5.5523     -0.00000
      7       5.9000     -0.00000
      8       8.4590      0.00000
      9       9.8412      0.00000
     10       9.9838      0.00000
     11      10.4114      0.00000
     12      11.8383      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1479     -0.00000
      6       5.5523     -0.00000
      7       5.9000     -0.00000
      8       8.4590      0.00000
      9       9.8412      0.00000
     10       9.9838      0.00000
     11      10.4114      0.00000
     12      11.8383      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -7.8564      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0573     -0.00000
      7       6.4951     -0.00000
      8       6.8130     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6503      0.00000
     12      10.6977      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -7.8564      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0573     -0.00000
      7       6.4951     -0.00000
      8       6.8130     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6503      0.00000
     12      10.6977      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -7.8564      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0573     -0.00000
      7       6.4951     -0.00000
      8       6.8130     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6503      0.00000
     12      10.6977      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4973      1.00000
      2      -6.3828      1.00000
      3      -3.0426      1.00000
      4       0.7944      1.00000
      5       1.8431      0.02937
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9730      0.00000
     11       9.8716      0.00000
     12      10.0826      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4973      1.00000
      2      -6.3828      1.00000
      3      -3.0426      1.00000
      4       0.7944      1.00000
      5       1.8431      0.02937
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9730      0.00000
     11       9.8716      0.00000
     12      10.0826      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4973      1.00000
      2      -6.3828      1.00000
      3      -3.0426      1.00000
      4       0.7944      1.00000
      5       1.8431      0.02937
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9730      0.00000
     11       9.8716      0.00000
     12      10.0826      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6091      1.00000
      2      -4.4913      1.00000
      3      -1.7693      1.00000
      4      -0.9628      1.00000
      5       0.7366      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3707      0.00000
     12      10.9941      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6091      1.00000
      2      -4.4913      1.00000
      3      -1.7693      1.00000
      4      -0.9628      1.00000
      5       0.7366      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3707      0.00000
     12      11.0707      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6091      1.00000
      2      -4.4913      1.00000
      3      -1.7693      1.00000
      4      -0.9628      1.00000
      5       0.7366      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3707      0.00000
     12      11.0720      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3126      1.00000
      2      -4.2907      1.00000
      3      -2.4959      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94845
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7539      0.00000
     10       8.8184      0.00000
     11       9.2028      0.00000
     12      10.9109      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3126      1.00000
      2      -4.2907      1.00000
      3      -2.4959      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94845
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7539      0.00000
     10       8.8184      0.00000
     11       9.2028      0.00000
     12      10.9109      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3126      1.00000
      2      -4.2907      1.00000
      3      -2.4959      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94845
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7539      0.00000
     10       8.8184      0.00000
     11       9.2028      0.00000
     12      10.9109      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2119      1.00000
      2      -9.1164      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9740     -0.00000
      6       5.3902     -0.00000
      7       5.7353     -0.00000
      8       9.4476      0.00000
      9       9.8051      0.00000
     10      10.5485      0.00000
     11      10.5750      0.00000
     12      11.8328      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2119      1.00000
      2      -9.1164      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9740     -0.00000
      6       5.3902     -0.00000
      7       5.7353     -0.00000
      8       9.4476      0.00000
      9       9.8051      0.00000
     10      10.5485      0.00000
     11      10.5750      0.00000
     12      11.8328      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2119      1.00000
      2      -9.1164      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9740     -0.00000
      6       5.3902     -0.00000
      7       5.7353     -0.00000
      8       9.4476      0.00000
      9       9.8051      0.00000
     10      10.5485      0.00000
     11      10.5750      0.00000
     12      11.8328      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01734
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1274      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01734
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1274      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01734
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1274      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01734
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1274      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01734
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1274      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01734
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1274      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1939      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1940      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1939      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1939      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1939      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1940      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3348      1.00000
      2      -7.2261      1.00000
      3      -3.8852      1.00000
      4       0.1804      1.00000
      5       4.3489     -0.00000
      6       5.3598     -0.00000
      7       5.7946     -0.00000
      8       6.9959     -0.00000
      9       7.1787      0.00000
     10       7.3456      0.00000
     11       7.8462      0.00000
     12      10.4088      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3348      1.00000
      2      -7.2261      1.00000
      3      -3.8852      1.00000
      4       0.1804      1.00000
      5       4.3489     -0.00000
      6       5.3598     -0.00000
      7       5.7946     -0.00000
      8       6.9959     -0.00000
      9       7.1787      0.00000
     10       7.3456      0.00000
     11       7.8462      0.00000
     12      10.4098      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3348      1.00000
      2      -7.2261      1.00000
      3      -3.8852      1.00000
      4       0.1804      1.00000
      5       4.3489     -0.00000
      6       5.3598     -0.00000
      7       5.7946     -0.00000
      8       6.9959     -0.00000
      9       7.1787      0.00000
     10       7.3456      0.00000
     11       7.8462      0.00000
     12      10.4106      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6994      1.00000
      2      -3.6670      1.00000
      3      -1.8966      1.00000
      4      -1.2036      1.00000
      5       1.6610      0.64802
      6       2.0094     -0.02476
      7       3.8359     -0.00000
      8       5.4992     -0.00000
      9       5.7075     -0.00000
     10       6.0502     -0.00000
     11       8.7882      0.00000
     12       9.2924      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6994      1.00000
      2      -3.6670      1.00000
      3      -1.8966      1.00000
      4      -1.2036      1.00000
      5       1.6610      0.64803
      6       2.0094     -0.02476
      7       3.8359     -0.00000
      8       5.4992     -0.00000
      9       5.7075     -0.00000
     10       6.0502     -0.00000
     11       8.7882      0.00000
     12       9.2924      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6994      1.00000
      2      -3.6670      1.00000
      3      -1.8966      1.00000
      4      -1.2036      1.00000
      5       1.6610      0.64802
      6       2.0094     -0.02476
      7       3.8359     -0.00000
      8       5.4992     -0.00000
      9       5.7075     -0.00000
     10       6.0502     -0.00000
     11       8.7882      0.00000
     12       9.2924      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1968      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1063      1.00012
      5       1.4834      1.03071
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8729     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3838      0.00000
     12       9.6334      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1968      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1063      1.00012
      5       1.4834      1.03071
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8729     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3838      0.00000
     12       9.6334      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1968      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1063      1.00012
      5       1.4834      1.03071
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8729     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3838      0.00000
     12       9.6334      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82067
      7       3.1725     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82067
      7       3.1725     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82067
      7       3.1725     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82067
      7       3.1725     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82067
      7       3.1725     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82067
      7       3.1725     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8526      1.00000
      2      -1.8501      1.00000
      3      -1.7801      1.00000
      4      -0.3564      1.00000
      5       0.5906      1.00000
      6       0.6000      1.00000
      7       3.7359     -0.00000
      8       3.7457     -0.00000
      9       4.2693     -0.00000
     10       7.2805      0.00000
     11       7.2840      0.00000
     12       7.3583      0.00000
 Fermi energy:         1.6966503748

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8369      1.00000
      2      -9.7451      1.00000
      3      -6.4395      1.00000
      4      -2.3043      1.00000
      5       2.4430     -0.00000
      6       4.8814     -0.00000
      7       5.2288     -0.00000
      8       9.1542      0.00000
      9       9.4091      0.00000
     10      14.9436      0.00000
     11      14.9441      0.00000
     12      15.0698      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6286      1.00000
      2      -9.5356      1.00000
      3      -6.2270      1.00000
      4      -2.0962      1.00000
      5       2.6209     -0.00000
      6       5.0524     -0.00000
      7       5.3984     -0.00000
      8       9.2938      0.00000
      9       9.5664      0.00000
     10      12.0788      0.00000
     11      13.2818      0.00000
     12      13.5754      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6286      1.00000
      2      -9.5356      1.00000
      3      -6.2270      1.00000
      4      -2.0962      1.00000
      5       2.6209     -0.00000
      6       5.0524     -0.00000
      7       5.3984     -0.00000
      8       9.2938      0.00000
      9       9.5664      0.00000
     10      12.0788      0.00000
     11      13.2818      0.00000
     12      13.5754      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6286      1.00000
      2      -9.5356      1.00000
      3      -6.2270      1.00000
      4      -2.0962      1.00000
      5       2.6209     -0.00000
      6       5.0524     -0.00000
      7       5.3984     -0.00000
      8       9.2938      0.00000
      9       9.5664      0.00000
     10      12.0788      0.00000
     11      13.2818      0.00000
     12      13.5754      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1479     -0.00000
      6       5.5523     -0.00000
      7       5.9000     -0.00000
      8       8.4590      0.00000
      9       9.8412      0.00000
     10       9.9838      0.00000
     11      10.4114      0.00000
     12      11.8383      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1479     -0.00000
      6       5.5523     -0.00000
      7       5.9000     -0.00000
      8       8.4590      0.00000
      9       9.8412      0.00000
     10       9.9838      0.00000
     11      10.4114      0.00000
     12      11.8383      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1479     -0.00000
      6       5.5523     -0.00000
      7       5.9000     -0.00000
      8       8.4590      0.00000
      9       9.8412      0.00000
     10       9.9838      0.00000
     11      10.4114      0.00000
     12      11.8383      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -7.8565      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0573     -0.00000
      7       6.4951     -0.00000
      8       6.8130     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6503      0.00000
     12      10.6977      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -7.8565      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0573     -0.00000
      7       6.4951     -0.00000
      8       6.8130     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6503      0.00000
     12      10.6977      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -7.8565      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0573     -0.00000
      7       6.4951     -0.00000
      8       6.8130     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6503      0.00000
     12      10.6977      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4973      1.00000
      2      -6.3828      1.00000
      3      -3.0426      1.00000
      4       0.7944      1.00000
      5       1.8431      0.02938
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9730      0.00000
     11       9.8716      0.00000
     12      10.0826      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4973      1.00000
      2      -6.3828      1.00000
      3      -3.0426      1.00000
      4       0.7944      1.00000
      5       1.8431      0.02938
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9730      0.00000
     11       9.8716      0.00000
     12      10.0826      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4973      1.00000
      2      -6.3828      1.00000
      3      -3.0426      1.00000
      4       0.7944      1.00000
      5       1.8431      0.02938
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9730      0.00000
     11       9.8716      0.00000
     12      10.0826      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6091      1.00000
      2      -4.4913      1.00000
      3      -1.7694      1.00000
      4      -0.9628      1.00000
      5       0.7366      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3707      0.00000
     12      10.6822      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6091      1.00000
      2      -4.4913      1.00000
      3      -1.7694      1.00000
      4      -0.9628      1.00000
      5       0.7366      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3707      0.00000
     12      10.7859      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6091      1.00000
      2      -4.4913      1.00000
      3      -1.7694      1.00000
      4      -0.9628      1.00000
      5       0.7366      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3707      0.00000
     12      10.9747      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3126      1.00000
      2      -4.2907      1.00000
      3      -2.4959      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94846
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7539      0.00000
     10       8.8184      0.00000
     11       9.2028      0.00000
     12      10.9109      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3126      1.00000
      2      -4.2907      1.00000
      3      -2.4959      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94846
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7539      0.00000
     10       8.8184      0.00000
     11       9.2028      0.00000
     12      10.9109      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3126      1.00000
      2      -4.2907      1.00000
      3      -2.4959      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94846
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7539      0.00000
     10       8.8184      0.00000
     11       9.2028      0.00000
     12      10.9109      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2119      1.00000
      2      -9.1164      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9740     -0.00000
      6       5.3902     -0.00000
      7       5.7353     -0.00000
      8       9.4476      0.00000
      9       9.8051      0.00000
     10      10.5485      0.00000
     11      10.5750      0.00000
     12      11.8328      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2119      1.00000
      2      -9.1164      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9740     -0.00000
      6       5.3902     -0.00000
      7       5.7353     -0.00000
      8       9.4476      0.00000
      9       9.8051      0.00000
     10      10.5485      0.00000
     11      10.5750      0.00000
     12      11.8328      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2119      1.00000
      2      -9.1164      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9740     -0.00000
      6       5.3902     -0.00000
      7       5.7353     -0.00000
      8       9.4476      0.00000
      9       9.8051      0.00000
     10      10.5485      0.00000
     11      10.5750      0.00000
     12      11.8328      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3781      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3543     -0.00000
      8       7.0713     -0.00000
      9       8.6367      0.00000
     10       8.9472      0.00000
     11      10.3046      0.00000
     12      10.5571      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1254      1.00000
      2      -7.0152      1.00000
      3      -3.6731      1.00000
      4       0.3699      1.00000
      5       3.3328     -0.00000
      6       4.7930     -0.00000
      7       5.4957     -0.00000
      8       7.0796     -0.00000
      9       7.4283      0.00000
     10       7.8323      0.00000
     11       8.5655      0.00000
     12       9.7777      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1270      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1270      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1270      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1270      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1270      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4503      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0941      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1436     -0.00000
      9       7.2134      0.00000
     10       8.5638      0.00000
     11       8.7019      0.00000
     12       9.1270      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1938      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1939      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1939      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1939      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1939      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3507      1.00000
      2      -3.2630      1.00000
      3      -2.8404      1.00000
      4      -0.7822      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2495     -0.00000
      9       6.7484     -0.00000
     10       8.1572      0.00000
     11       8.8082      0.00000
     12      10.1939      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3348      1.00000
      2      -7.2261      1.00000
      3      -3.8852      1.00000
      4       0.1804      1.00000
      5       4.3489     -0.00000
      6       5.3598     -0.00000
      7       5.7946     -0.00000
      8       6.9959     -0.00000
      9       7.1787      0.00000
     10       7.3456      0.00000
     11       7.8462      0.00000
     12      10.2742      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3348      1.00000
      2      -7.2261      1.00000
      3      -3.8852      1.00000
      4       0.1804      1.00000
      5       4.3489     -0.00000
      6       5.3598     -0.00000
      7       5.7946     -0.00000
      8       6.9959     -0.00000
      9       7.1787      0.00000
     10       7.3456      0.00000
     11       7.8462      0.00000
     12      10.4061      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3348      1.00000
      2      -7.2261      1.00000
      3      -3.8852      1.00000
      4       0.1804      1.00000
      5       4.3489     -0.00000
      6       5.3598     -0.00000
      7       5.7946     -0.00000
      8       6.9959     -0.00000
      9       7.1787      0.00000
     10       7.3456      0.00000
     11       7.8462      0.00000
     12      10.4009      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8715      1.00000
      2      -5.7532      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02392
      5       2.4041     -0.00000
      6       4.1769     -0.00000
      7       4.4525     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3444      0.00000
     12       8.5096      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9849      1.00000
      2      -3.8667      1.00000
      3      -1.1705      1.00000
      4      -0.3548      1.00000
      5       1.3144      1.01054
      6       3.2377     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6994      1.00000
      2      -3.6670      1.00000
      3      -1.8966      1.00000
      4      -1.2036      1.00000
      5       1.6610      0.64804
      6       2.0094     -0.02476
      7       3.8359     -0.00000
      8       5.4992     -0.00000
      9       5.7075     -0.00000
     10       6.0502     -0.00000
     11       8.7882      0.00000
     12       9.2924      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6994      1.00000
      2      -3.6670      1.00000
      3      -1.8966      1.00000
      4      -1.2036      1.00000
      5       1.6610      0.64804
      6       2.0094     -0.02476
      7       3.8359     -0.00000
      8       5.4992     -0.00000
      9       5.7075     -0.00000
     10       6.0502     -0.00000
     11       8.7882      0.00000
     12       9.2924      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6994      1.00000
      2      -3.6670      1.00000
      3      -1.8966      1.00000
      4      -1.2036      1.00000
      5       1.6610      0.64804
      6       2.0094     -0.02476
      7       3.8359     -0.00000
      8       5.4992     -0.00000
      9       5.7075     -0.00000
     10       6.0502     -0.00000
     11       8.7882      0.00000
     12       9.2924      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1968      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1063      1.00012
      5       1.4834      1.03071
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8729     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3838      0.00000
     12       9.6334      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1968      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1063      1.00012
      5       1.4834      1.03071
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8729     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3838      0.00000
     12       9.6334      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1968      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1063      1.00012
      5       1.4834      1.03071
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8729     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3838      0.00000
     12       9.6334      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1038      1.00000
      2      -2.0282      1.00000
      3      -1.6223      1.00000
      4       0.3622      1.00000
      5       0.7578      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9903      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8526      1.00000
      2      -1.8501      1.00000
      3      -1.7801      1.00000
      4      -0.3564      1.00000
      5       0.5906      1.00000
      6       0.6000      1.00000
      7       3.7359     -0.00000
      8       3.7457     -0.00000
      9       4.2693     -0.00000
     10       7.2805      0.00000
     11       7.2840      0.00000
     12       7.3583      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
  8.111  13.848   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.848  23.637   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879   0.000  -0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.008  -0.013  -0.000   5.474   0.000  -0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.111  13.848  -0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.848  23.637  -0.000  -0.004  -0.000   0.000  -0.013  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879   0.000  -0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.008  -0.013  -0.000   5.474   0.000  -0.000  15.803   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
116.088 -62.007  -0.000   0.044   0.000   0.000  -0.044   0.000
-62.007  33.121   0.000  -0.032  -0.000  -0.000   0.025  -0.000
 -0.000   0.000   2.118   0.000  -0.000  -0.328  -0.000   0.000
  0.044  -0.032   0.000   1.747  -0.000  -0.000  -0.268   0.000
  0.000  -0.000  -0.000  -0.000   2.118   0.000   0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.044   0.025  -0.000  -0.268   0.000   0.000   0.041  -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      0.0011: real time      0.0011
    FORHF :  cpu time    128.0321: real time    128.8334
    FORNL :  cpu time      0.2825: real time      0.2857
    FORCOR:  cpu time      1.7746: real time      1.7837
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.104E-05 -.133E-05 0.121E+03   -.980E-13 -.513E-13 -.120E+03   -.109E-05 0.133E-05 -.148E+01
   -.761E-06 0.191E-06 0.663E-02   0.139E-12 0.822E-13 -.186E-01   0.655E-06 -.397E-06 -.511E-02
   0.713E-06 0.526E-06 -.121E+03   -.470E-13 -.313E-13 0.120E+03   -.608E-06 -.430E-06 0.149E+01
 -----------------------------------------------------------------------------------------------
   0.838E-06 -.758E-06 -.255E-01   -.554E-14 -.486E-15 0.000E+00   -.104E-05 0.505E-06 0.567E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.009132
      2.85746      1.64976      2.32441         0.000001      0.000000     -0.010319
      0.00000      0.00000      4.64742         0.000001      0.000000      0.001187
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.019558


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07726519 eV

  energy  without entropy=       -8.07782322  energy(sigma->0) =       -8.07745120
 
 d Force = 0.9808950E-06[ 0.617E-06, 0.134E-05]  d Energy =-0.4583999E-06 0.144E-05
 d Force = 0.1595405E-01[ 0.160E-01, 0.160E-01]  d Ewald  = 0.1595405E-01-0.114E-12


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


    POTLOK:  cpu time      1.7749: real time      1.7839


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.520E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4577
 eigenvalue spectrum of G is  0.4577


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


    WAVPRE:  cpu time      0.0047: real time     17.0599
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0487: real time      0.0490
    POTLOK:  cpu time      1.7739: real time      1.7835
    EDDIAG:  cpu time    225.9175: real time    227.5159
    CHARGE:  cpu time      0.1447: real time      0.1459
 writing wavefunctions
     LOOP+:  cpu time   2416.8826: real time   2465.2692


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


    POTLOK:  cpu time      0.5537: real time      0.5579
    SETDIJ:  cpu time      1.2097: real time      1.2146
    TRIAL :  cpu time    226.5818: real time    228.1834
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1446: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time    228.4986: real time    230.1111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2705698E-03  (-0.5523015E-03)
 number of electron       9.0000000 magnetization      -0.0000015
 augmentation part       -0.0018592 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.32407441
  -Hartree energ DENC   =      -330.35755662
  -exchange      EXHF   =        19.73197410
  -V(xc)+E(xc)   XCENC  =       -50.23302923
  PAW double counting   =     62005.31333641   -61944.74183702
  entropy T*S    EENTRO =         0.00055718
  eigenvalues    EBANDS =       -32.34041488
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07699966 eV

  energy without entropy =       -8.07755684  energy(sigma->0) =       -8.07718538
  exchange ACFDT corr.  =        -0.00175616  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5524: real time      0.5565
    SETDIJ:  cpu time      1.2222: real time      1.2271
    TRIAL :  cpu time    226.8332: real time    228.4538
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1452: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time    228.7565: real time    230.3872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2689981E-03  ( 0.5350615E-05)
 number of electron       9.0000000 magnetization      -0.0000015
 augmentation part       -0.0018595 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.32407441
  -Hartree energ DENC   =      -330.35858992
  -exchange      EXHF   =        19.73198387
  -V(xc)+E(xc)   XCENC  =       -50.23302481
  PAW double counting   =     62005.08699103   -61944.51549042
  entropy T*S    EENTRO =         0.00055681
  eigenvalues    EBANDS =       -32.33966621
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726866 eV

  energy without entropy =       -8.07782547  energy(sigma->0) =       -8.07745426
  exchange ACFDT corr.  =        -0.00175575  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5517: real time      0.5557
    SETDIJ:  cpu time      1.2230: real time      1.2282
    TRIAL :  cpu time    227.0785: real time    228.7038
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1437: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    229.0003: real time    230.6360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7394375E-04  (-0.8169099E-04)
 number of electron       9.0000000 magnetization      -0.0000015
 augmentation part       -0.0018597 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.32407441
  -Hartree energ DENC   =      -330.35994241
  -exchange      EXHF   =        19.73199792
  -V(xc)+E(xc)   XCENC  =       -50.23301889
  PAW double counting   =     62004.69652888   -61944.12502502
  entropy T*S    EENTRO =         0.00055671
  eigenvalues    EBANDS =       -32.33826262
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07719471 eV

  energy without entropy =       -8.07775142  energy(sigma->0) =       -8.07738028
  exchange ACFDT corr.  =        -0.00175589  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5522: real time      0.5563
    SETDIJ:  cpu time      1.2238: real time      1.2287
    TRIAL :  cpu time    226.7133: real time    228.3327
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1445: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    228.6374: real time    230.2670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5999939E-04  (-0.5420071E-04)
 number of electron       9.0000000 magnetization      -0.0000014
 augmentation part       -0.0018600 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.32407441
  -Hartree energ DENC   =      -330.36055421
  -exchange      EXHF   =        19.73200521
  -V(xc)+E(xc)   XCENC  =       -50.23301680
  PAW double counting   =     62004.30639634   -61943.73489930
  entropy T*S    EENTRO =         0.00055667
  eigenvalues    EBANDS =       -32.33771329
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07725471 eV

  energy without entropy =       -8.07781138  energy(sigma->0) =       -8.07744027
  exchange ACFDT corr.  =        -0.00175587  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5520: real time      0.5561
    SETDIJ:  cpu time      1.2101: real time      1.2149
    TRIAL :  cpu time    226.3715: real time    227.9879
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1452: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time    228.2821: real time    229.9086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092733E-04  ( 0.4273667E-05)
 number of electron       9.0000000 magnetization      -0.0000014
 augmentation part       -0.0018603 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.32407441
  -Hartree energ DENC   =      -330.36057165
  -exchange      EXHF   =        19.73200682
  -V(xc)+E(xc)   XCENC  =       -50.23301655
  PAW double counting   =     62003.85043627   -61943.27893605
  entropy T*S    EENTRO =         0.00055671
  eigenvalues    EBANDS =       -32.33771178
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726564 eV

  energy without entropy =       -8.07782235  energy(sigma->0) =       -8.07745121
  exchange ACFDT corr.  =        -0.00175589  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5520: real time      0.5559
    SETDIJ:  cpu time      1.2242: real time      1.2292
    TRIAL :  cpu time    226.9456: real time    228.5655
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1450: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time    228.8703: real time    230.5004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5130998E-05  (-0.1997961E-04)
 number of electron       9.0000000 magnetization      -0.0000014
 augmentation part       -0.0018605 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.32407441
  -Hartree energ DENC   =      -330.36031130
  -exchange      EXHF   =        19.73200557
  -V(xc)+E(xc)   XCENC  =       -50.23301693
  PAW double counting   =     62003.39488188   -61942.82338006
  entropy T*S    EENTRO =         0.00055680
  eigenvalues    EBANDS =       -32.33796701
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726051 eV

  energy without entropy =       -8.07781731  energy(sigma->0) =       -8.07744611
  exchange ACFDT corr.  =        -0.00175588  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5519: real time      0.5566
    SETDIJ:  cpu time      1.2218: real time      1.2267
    TRIAL :  cpu time    226.9307: real time    228.5579
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1444: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    228.8522: real time    230.4903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125276E-04  (-0.1747484E-05)
 number of electron       9.0000000 magnetization      -0.0000014
 augmentation part       -0.0018607 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.32407441
  -Hartree energ DENC   =      -330.36002732
  -exchange      EXHF   =        19.73200343
  -V(xc)+E(xc)   XCENC  =       -50.23301763
  PAW double counting   =     62003.01152703   -61942.44003500
  entropy T*S    EENTRO =         0.00055684
  eigenvalues    EBANDS =       -32.33824970
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07727176 eV

  energy without entropy =       -8.07782860  energy(sigma->0) =       -8.07745737
  exchange ACFDT corr.  =        -0.00175584  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5527: real time      0.5571
    SETDIJ:  cpu time      1.2233: real time      1.2283
    TRIAL :  cpu time    226.4909: real time    228.1064
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    226.4515: real time    228.0559
    CHARGE:  cpu time      0.1445: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    454.8665: real time    458.0971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2093555E-05  (-0.1793800E-05)
 number of electron       9.0000000 magnetization      -0.0000013
 augmentation part       -0.0018609 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.32407441
  -Hartree energ DENC   =      -330.35988785
  -exchange      EXHF   =        19.73200167
  -V(xc)+E(xc)   XCENC  =       -50.23301823
  PAW double counting   =     62002.61202448   -61942.04053256
  entropy T*S    EENTRO =         0.00055683
  eigenvalues    EBANDS =       -32.33838504
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726967 eV

  energy without entropy =       -8.07782650  energy(sigma->0) =       -8.07745528
  exchange ACFDT corr.  =        -0.00175583  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9822


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1884       2 -71.1271       3 -71.2056
 
 
 
 E-fermi :   1.6966     XC(G=0):  -4.3869     alpha+bet : -7.1006

 Fermi energy:         1.6966348415

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8370      1.00000
      2      -9.7451      1.00000
      3      -6.4395      1.00000
      4      -2.3043      1.00000
      5       2.4431     -0.00000
      6       4.8814     -0.00000
      7       5.2289     -0.00000
      8       9.1542      0.00000
      9       9.4093      0.00000
     10      14.9435      0.00000
     11      14.9443      0.00000
     12      15.0697      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6287      1.00000
      2      -9.5357      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6210     -0.00000
      6       5.0525     -0.00000
      7       5.3986     -0.00000
      8       9.2938      0.00000
      9       9.5666      0.00000
     10      12.0786      0.00000
     11      13.2816      0.00000
     12      13.5754      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6287      1.00000
      2      -9.5357      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6210     -0.00000
      6       5.0525     -0.00000
      7       5.3986     -0.00000
      8       9.2938      0.00000
      9       9.5666      0.00000
     10      12.0786      0.00000
     11      13.2816      0.00000
     12      13.5754      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6287      1.00000
      2      -9.5357      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6210     -0.00000
      6       5.0525     -0.00000
      7       5.3986     -0.00000
      8       9.2938      0.00000
      9       9.5666      0.00000
     10      12.0786      0.00000
     11      13.2816      0.00000
     12      13.5754      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0036      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1480     -0.00000
      6       5.5524     -0.00000
      7       5.9001     -0.00000
      8       8.4588      0.00000
      9       9.8412      0.00000
     10       9.9839      0.00000
     11      10.4114      0.00000
     12      11.8382      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0036      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1480     -0.00000
      6       5.5524     -0.00000
      7       5.9001     -0.00000
      8       8.4588      0.00000
      9       9.8412      0.00000
     10       9.9839      0.00000
     11      10.4114      0.00000
     12      11.8382      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0036      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1480     -0.00000
      6       5.5524     -0.00000
      7       5.9001     -0.00000
      8       8.4588      0.00000
      9       9.8412      0.00000
     10       9.9839      0.00000
     11      10.4114      0.00000
     12      11.8382      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9608      1.00000
      2      -7.8565      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0572     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6502      0.00000
     12      10.6976      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9608      1.00000
      2      -7.8565      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0572     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6502      0.00000
     12      10.6976      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9608      1.00000
      2      -7.8565      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0572     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6502      0.00000
     12      10.6976      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4974      1.00000
      2      -6.3829      1.00000
      3      -3.0426      1.00000
      4       0.7943      1.00000
      5       1.8430      0.02944
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9731      0.00000
     11       9.8714      0.00000
     12      10.0825      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4974      1.00000
      2      -6.3829      1.00000
      3      -3.0426      1.00000
      4       0.7943      1.00000
      5       1.8430      0.02944
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9731      0.00000
     11       9.8714      0.00000
     12      10.0825      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4974      1.00000
      2      -6.3829      1.00000
      3      -3.0426      1.00000
      4       0.7943      1.00000
      5       1.8430      0.02944
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9731      0.00000
     11       9.8714      0.00000
     12      10.0825      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6092      1.00000
      2      -4.4914      1.00000
      3      -1.7695      1.00000
      4      -0.9628      1.00000
      5       0.7365      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3705      0.00000
     12      10.8959      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6092      1.00000
      2      -4.4914      1.00000
      3      -1.7695      1.00000
      4      -0.9628      1.00000
      5       0.7365      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3705      0.00000
     12      11.0669      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6092      1.00000
      2      -4.4914      1.00000
      3      -1.7695      1.00000
      4      -0.9628      1.00000
      5       0.7365      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3705      0.00000
     12      11.0702      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3127      1.00000
      2      -4.2909      1.00000
      3      -2.4960      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94842
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7540      0.00000
     10       8.8184      0.00000
     11       9.2027      0.00000
     12      10.9108      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3127      1.00000
      2      -4.2909      1.00000
      3      -2.4960      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94842
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7539      0.00000
     10       8.8184      0.00000
     11       9.2027      0.00000
     12      10.9108      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3127      1.00000
      2      -4.2909      1.00000
      3      -2.4960      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94842
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7540      0.00000
     10       8.8184      0.00000
     11       9.2027      0.00000
     12      10.9108      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2120      1.00000
      2      -9.1165      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9741     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5485      0.00000
     11      10.5748      0.00000
     12      11.8327      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2120      1.00000
      2      -9.1165      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9741     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5485      0.00000
     11      10.5748      0.00000
     12      11.8327      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2120      1.00000
      2      -9.1165      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9741     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5485      0.00000
     11      10.5748      0.00000
     12      11.8327      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5531      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5531      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5531      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5531      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5531      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5531      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1267      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1267      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1267      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1267      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1267      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1267      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1935      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3349      1.00000
      2      -7.2262      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3489     -0.00000
      6       5.3597     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1787      0.00000
     10       7.3457      0.00000
     11       7.8462      0.00000
     12      10.4081      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3349      1.00000
      2      -7.2262      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3489     -0.00000
      6       5.3597     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1787      0.00000
     10       7.3457      0.00000
     11       7.8462      0.00000
     12      10.4093      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3349      1.00000
      2      -7.2262      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3489     -0.00000
      6       5.3597     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1787      0.00000
     10       7.3457      0.00000
     11       7.8462      0.00000
     12      10.4105      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6996      1.00000
      2      -3.6671      1.00000
      3      -1.8967      1.00000
      4      -1.2037      1.00000
      5       1.6611      0.64796
      6       2.0093     -0.02475
      7       3.8358     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0501     -0.00000
     11       8.7882      0.00000
     12       9.2925      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6996      1.00000
      2      -3.6671      1.00000
      3      -1.8967      1.00000
      4      -1.2037      1.00000
      5       1.6611      0.64796
      6       2.0093     -0.02475
      7       3.8358     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0501     -0.00000
     11       8.7882      0.00000
     12       9.2924      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6996      1.00000
      2      -3.6671      1.00000
      3      -1.8967      1.00000
      4      -1.2037      1.00000
      5       1.6611      0.64795
      6       2.0093     -0.02475
      7       3.8358     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0501     -0.00000
     11       8.7882      0.00000
     12       9.2925      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1969      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1062      1.00012
      5       1.4833      1.03073
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8728     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3839      0.00000
     12       9.6260      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1969      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1062      1.00012
      5       1.4833      1.03073
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8728     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3839      0.00000
     12       9.6260      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1969      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1062      1.00012
      5       1.4833      1.03073
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8728     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3839      0.00000
     12       9.6260      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82068
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8523      1.00000
      2      -1.8507      1.00000
      3      -1.7802      1.00000
      4      -0.3566      1.00000
      5       0.5922      1.00000
      6       0.5983      1.00000
      7       3.7376     -0.00000
      8       3.7440     -0.00000
      9       4.2693     -0.00000
     10       7.2811      0.00000
     11       7.2834      0.00000
     12       7.3583      0.00000
 Fermi energy:         1.6966348415

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8370      1.00000
      2      -9.7451      1.00000
      3      -6.4395      1.00000
      4      -2.3043      1.00000
      5       2.4431     -0.00000
      6       4.8814     -0.00000
      7       5.2289     -0.00000
      8       9.1542      0.00000
      9       9.4093      0.00000
     10      14.9435      0.00000
     11      14.9439      0.00000
     12      15.0697      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6287      1.00000
      2      -9.5357      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6210     -0.00000
      6       5.0525     -0.00000
      7       5.3986     -0.00000
      8       9.2938      0.00000
      9       9.5666      0.00000
     10      12.0786      0.00000
     11      13.2816      0.00000
     12      13.5754      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6287      1.00000
      2      -9.5357      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6210     -0.00000
      6       5.0525     -0.00000
      7       5.3986     -0.00000
      8       9.2938      0.00000
      9       9.5666      0.00000
     10      12.0786      0.00000
     11      13.2816      0.00000
     12      13.5754      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6287      1.00000
      2      -9.5357      1.00000
      3      -6.2270      1.00000
      4      -2.0963      1.00000
      5       2.6210     -0.00000
      6       5.0525     -0.00000
      7       5.3986     -0.00000
      8       9.2938      0.00000
      9       9.5666      0.00000
     10      12.0786      0.00000
     11      13.2816      0.00000
     12      13.5754      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0036      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1480     -0.00000
      6       5.5524     -0.00000
      7       5.9001     -0.00000
      8       8.4588      0.00000
      9       9.8412      0.00000
     10       9.9839      0.00000
     11      10.4114      0.00000
     12      11.8382      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0036      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1480     -0.00000
      6       5.5524     -0.00000
      7       5.9001     -0.00000
      8       8.4588      0.00000
      9       9.8412      0.00000
     10       9.9839      0.00000
     11      10.4114      0.00000
     12      11.8382      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0036      1.00000
      2      -8.9067      1.00000
      3      -5.5883      1.00000
      4      -1.4702      1.00000
      5       3.1480     -0.00000
      6       5.5524     -0.00000
      7       5.9001     -0.00000
      8       8.4588      0.00000
      9       9.8412      0.00000
     10       9.9839      0.00000
     11      10.4114      0.00000
     12      11.8382      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9608      1.00000
      2      -7.8565      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0572     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6502      0.00000
     12      10.6976      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9608      1.00000
      2      -7.8565      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0572     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6502      0.00000
     12      10.6976      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9608      1.00000
      2      -7.8565      1.00000
      3      -4.5226      1.00000
      4      -0.4326      1.00000
      5       3.9035     -0.00000
      6       5.0572     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9349     -0.00000
     10       9.6119      0.00000
     11      10.6502      0.00000
     12      10.6976      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4974      1.00000
      2      -6.3829      1.00000
      3      -3.0426      1.00000
      4       0.7943      1.00000
      5       1.8430      0.02944
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9731      0.00000
     11       9.8714      0.00000
     12      10.0825      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4974      1.00000
      2      -6.3829      1.00000
      3      -3.0426      1.00000
      4       0.7943      1.00000
      5       1.8430      0.02944
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9731      0.00000
     11       9.8714      0.00000
     12      10.0825      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4974      1.00000
      2      -6.3829      1.00000
      3      -3.0426      1.00000
      4       0.7943      1.00000
      5       1.8430      0.02944
      6       3.6649     -0.00000
      7       5.4138     -0.00000
      8       6.6827     -0.00000
      9       7.7141      0.00000
     10       7.9731      0.00000
     11       9.8714      0.00000
     12      10.0825      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6092      1.00000
      2      -4.4914      1.00000
      3      -1.7695      1.00000
      4      -0.9628      1.00000
      5       0.7365      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3705      0.00000
     12      10.4127      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6092      1.00000
      2      -4.4914      1.00000
      3      -1.7695      1.00000
      4      -0.9628      1.00000
      5       0.7365      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3705      0.00000
     12      10.5464      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6092      1.00000
      2      -4.4914      1.00000
      3      -1.7695      1.00000
      4      -0.9628      1.00000
      5       0.7365      1.00000
      6       2.9307     -0.00000
      7       3.9590     -0.00000
      8       6.7861     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3705      0.00000
     12      10.8571      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3127      1.00000
      2      -4.2909      1.00000
      3      -2.4960      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94842
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7540      0.00000
     10       8.8184      0.00000
     11       9.2027      0.00000
     12      10.9108      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3127      1.00000
      2      -4.2909      1.00000
      3      -2.4960      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94842
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7539      0.00000
     10       8.8184      0.00000
     11       9.2027      0.00000
     12      10.9108      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3127      1.00000
      2      -4.2909      1.00000
      3      -2.4960      1.00000
      4      -1.8273      1.00000
      5       1.0991      1.00010
      6       1.5629      0.94842
      7       5.0416     -0.00000
      8       5.1031     -0.00000
      9       8.7540      0.00000
     10       8.8184      0.00000
     11       9.2027      0.00000
     12      10.9108      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2120      1.00000
      2      -9.1165      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9741     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5485      0.00000
     11      10.5748      0.00000
     12      11.8327      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2120      1.00000
      2      -9.1165      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9741     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5485      0.00000
     11      10.5748      0.00000
     12      11.8327      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2120      1.00000
      2      -9.1165      1.00000
      3      -5.8014      1.00000
      4      -1.6791      1.00000
      5       2.9741     -0.00000
      6       5.3903     -0.00000
      7       5.7354     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5485      0.00000
     11      10.5748      0.00000
     12      11.8327      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5532      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5532      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5532      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5532      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5532      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3782      1.00000
      2      -8.2770      1.00000
      3      -4.9490      1.00000
      4      -0.8452      1.00000
      5       3.6564     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0712     -0.00000
      9       8.6366      0.00000
     10       8.9471      0.00000
     11      10.3046      0.00000
     12      10.5532      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1256      1.00000
      2      -7.0153      1.00000
      3      -3.6732      1.00000
      4       0.3699      1.00000
      5       3.3327     -0.00000
      6       4.7931     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8322      0.00000
     11       8.5654      0.00000
     12       9.7776      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -5.3310      1.00000
      3      -2.0261      1.00000
      4       0.0940      1.00000
      5       2.0422     -0.01735
      6       2.4434     -0.00000
      7       5.3817     -0.00000
      8       6.1437     -0.00000
      9       7.2133      0.00000
     10       8.5639      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1933      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3508      1.00000
      2      -3.2630      1.00000
      3      -2.8406      1.00000
      4      -0.7823      1.00000
      5       0.4161      1.00000
      6       2.6983     -0.00000
      7       4.1433     -0.00000
      8       6.2494     -0.00000
      9       6.7483     -0.00000
     10       8.1572      0.00000
     11       8.8081      0.00000
     12      10.1934      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3349      1.00000
      2      -7.2262      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3489     -0.00000
      6       5.3597     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1787      0.00000
     10       7.3457      0.00000
     11       7.8462      0.00000
     12      10.2622      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3349      1.00000
      2      -7.2262      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3489     -0.00000
      6       5.3597     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1787      0.00000
     10       7.3457      0.00000
     11       7.8462      0.00000
     12      10.4046      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3349      1.00000
      2      -7.2262      1.00000
      3      -3.8852      1.00000
      4       0.1803      1.00000
      5       4.3489     -0.00000
      6       5.3597     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1787      0.00000
     10       7.3457      0.00000
     11       7.8462      0.00000
     12      10.3986      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8716      1.00000
      2      -5.7533      1.00000
      3      -2.4151      1.00000
      4       1.3803      1.02391
      5       2.4040     -0.00000
      6       4.1768     -0.00000
      7       4.4523     -0.00000
      8       5.9058     -0.00000
      9       6.6565     -0.00000
     10       7.4036      0.00000
     11       8.3445      0.00000
     12       8.5097      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9850      1.00000
      2      -3.8667      1.00000
      3      -1.1706      1.00000
      4      -0.3549      1.00000
      5       1.3144      1.01054
      6       3.2376     -0.00000
      7       4.0260     -0.00000
      8       4.6607     -0.00000
      9       6.0737     -0.00000
     10       7.4321      0.00000
     11       8.2661      0.00000
     12       8.9601      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6996      1.00000
      2      -3.6671      1.00000
      3      -1.8967      1.00000
      4      -1.2037      1.00000
      5       1.6610      0.64797
      6       2.0093     -0.02475
      7       3.8358     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0501     -0.00000
     11       8.7882      0.00000
     12       9.2925      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6996      1.00000
      2      -3.6671      1.00000
      3      -1.8967      1.00000
      4      -1.2037      1.00000
      5       1.6610      0.64797
      6       2.0093     -0.02475
      7       3.8358     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0501     -0.00000
     11       8.7882      0.00000
     12       9.2924      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6996      1.00000
      2      -3.6671      1.00000
      3      -1.8967      1.00000
      4      -1.2037      1.00000
      5       1.6610      0.64797
      6       2.0093     -0.02475
      7       3.8358     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0501     -0.00000
     11       8.7882      0.00000
     12       9.2925      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1969      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1062      1.00012
      5       1.4833      1.03073
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8728     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3839      0.00000
     12       9.6260      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1969      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1062      1.00012
      5       1.4833      1.03073
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8728     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3839      0.00000
     12       9.6260      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1969      1.00000
      2      -4.0751      1.00000
      3      -0.8326      1.00000
      4       1.1062      1.00012
      5       1.4833      1.03073
      6       2.9525     -0.00000
      7       3.5709     -0.00000
      8       3.8728     -0.00000
      9       6.5028     -0.00000
     10       6.8663     -0.00000
     11       7.3839      0.00000
     12       9.6260      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82069
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82069
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82069
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82069
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82069
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1039      1.00000
      2      -2.0283      1.00000
      3      -1.6224      1.00000
      4       0.3621      1.00000
      5       0.7577      1.00000
      6       1.6134      0.82069
      7       3.1724     -0.00000
      8       4.1777     -0.00000
      9       5.3354     -0.00000
     10       6.3306     -0.00000
     11       7.4630      0.00000
     12       8.9904      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8523      1.00000
      2      -1.8507      1.00000
      3      -1.7802      1.00000
      4      -0.3566      1.00000
      5       0.5922      1.00000
      6       0.5983      1.00000
      7       3.7376     -0.00000
      8       3.7440     -0.00000
      9       4.2693     -0.00000
     10       7.2811      0.00000
     11       7.2834      0.00000
     12       7.3583      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
  8.112  13.849   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.849  23.637   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.008  -0.013  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.112  13.849  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.849  23.637  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.008  -0.013  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.087 -62.007  -0.000   0.044   0.000   0.000  -0.044  -0.000
-62.007  33.121   0.000  -0.032  -0.000  -0.000   0.025   0.000
 -0.000   0.000   2.118   0.000  -0.000  -0.328  -0.000   0.000
  0.044  -0.032   0.000   1.747   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.044   0.025  -0.000  -0.268  -0.000   0.000   0.041   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      0.0011: real time      0.0011
    FORHF :  cpu time    128.3504: real time    129.1691
    FORNL :  cpu time      0.2828: real time      0.2860
    FORCOR:  cpu time      1.7729: real time      1.7823
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.799E-06 -.511E-06 0.121E+03   -.985E-13 -.532E-13 -.120E+03   -.815E-06 0.384E-06 -.148E+01
   -.267E-06 0.894E-06 0.298E-02   0.136E-12 0.816E-13 -.113E-01   0.967E-07 -.887E-06 -.233E-02
   -.280E-06 -.175E-06 -.121E+03   -.433E-13 -.289E-13 0.120E+03   0.467E-06 0.147E-06 0.149E+01
 -----------------------------------------------------------------------------------------------
   -.877E-06 -.438E-06 -.182E-01   -.554E-14 -.486E-15 0.000E+00   -.252E-06 -.356E-06 0.435E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.006924
      2.85746      1.64976      2.32411        -0.000000      0.000000     -0.005847
      0.00000      0.00000      4.64739         0.000001      0.000000     -0.001077
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.013646


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07726967 eV

  energy  without entropy=       -8.07782650  energy(sigma->0) =       -8.07745528
 
 d Force = 0.2357447E-05[ 0.174E-05, 0.297E-05]  d Energy = 0.4473855E-05-0.212E-05
 d Force =-0.4246253E-02[-0.425E-02,-0.425E-02]  d Ewald  =-0.4246253E-02 0.321E-11


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


    POTLOK:  cpu time      1.7736: real time      1.7830


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.171E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6475
 eigenvalue spectrum of G is  0.6475  0.6475


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


    WAVPRE:  cpu time      0.0047: real time      8.9776
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0488: real time      0.0491
    POTLOK:  cpu time      1.7745: real time      1.7838
    EDDIAG:  cpu time    226.0853: real time    227.6588
    CHARGE:  cpu time      0.1436: real time      0.1447
 writing wavefunctions
     LOOP+:  cpu time   2416.6264: real time   2474.6944


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


    POTLOK:  cpu time      0.5548: real time      0.5589
    SETDIJ:  cpu time      1.2204: real time      1.2253
    TRIAL :  cpu time    226.1072: real time    227.7269
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1447: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time    228.0360: real time    229.6670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1387090E-03  (-0.2674220E-03)
 number of electron       9.0000000 magnetization      -0.0000012
 augmentation part       -0.0018597 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36724083
  -Hartree energ DENC   =      -330.39126761
  -exchange      EXHF   =        19.73229209
  -V(xc)+E(xc)   XCENC  =       -50.23291981
  PAW double counting   =     62002.84305247   -61942.27155901
  entropy T*S    EENTRO =         0.00054300
  eigenvalues    EBANDS =       -32.35041212
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07713305 eV

  energy without entropy =       -8.07767606  energy(sigma->0) =       -8.07731405
  exchange ACFDT corr.  =        -0.00175991  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5525: real time      0.5566
    SETDIJ:  cpu time      1.2246: real time      1.2297
    TRIAL :  cpu time    226.4593: real time    228.0837
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1459: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time    228.3859: real time    230.0208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316067E-03  (-0.8132883E-06)
 number of electron       9.0000000 magnetization      -0.0000011
 augmentation part       -0.0018592 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36724083
  -Hartree energ DENC   =      -330.39620070
  -exchange      EXHF   =        19.73234565
  -V(xc)+E(xc)   XCENC  =       -50.23289994
  PAW double counting   =     62003.19426909   -61942.62279620
  entropy T*S    EENTRO =         0.00054192
  eigenvalues    EBANDS =       -32.34566262
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726466 eV

  energy without entropy =       -8.07780657  energy(sigma->0) =       -8.07744530
  exchange ACFDT corr.  =        -0.00176001  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5521: real time      0.5562
    SETDIJ:  cpu time      1.2215: real time      1.2264
    TRIAL :  cpu time    226.3433: real time    227.9622
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1453: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time    228.2657: real time    229.8948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3247781E-04  (-0.4119595E-04)
 number of electron       9.0000000 magnetization      -0.0000011
 augmentation part       -0.0018588 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36724083
  -Hartree energ DENC   =      -330.40117443
  -exchange      EXHF   =        19.73240338
  -V(xc)+E(xc)   XCENC  =       -50.23287792
  PAW double counting   =     62003.44779548   -61942.87632942
  entropy T*S    EENTRO =         0.00054151
  eigenvalues    EBANDS =       -32.34072822
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07723218 eV

  energy without entropy =       -8.07777369  energy(sigma->0) =       -8.07741268
  exchange ACFDT corr.  =        -0.00176030  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5514: real time      0.5556
    SETDIJ:  cpu time      1.2028: real time      1.2077
    TRIAL :  cpu time    226.6115: real time    228.2437
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1430: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    228.5123: real time    230.1557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3053321E-04  (-0.2736152E-04)
 number of electron       9.0000000 magnetization      -0.0000011
 augmentation part       -0.0018587 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36724083
  -Hartree energ DENC   =      -330.40351914
  -exchange      EXHF   =        19.73243685
  -V(xc)+E(xc)   XCENC  =       -50.23286679
  PAW double counting   =     62003.38399488   -61942.81252591
  entropy T*S    EENTRO =         0.00054158
  eigenvalues    EBANDS =       -32.33846116
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726271 eV

  energy without entropy =       -8.07780430  energy(sigma->0) =       -8.07744324
  exchange ACFDT corr.  =        -0.00176034  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5520: real time      0.5561
    SETDIJ:  cpu time      1.2213: real time      1.2262
    TRIAL :  cpu time    226.5667: real time    228.1937
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    226.3944: real time    228.0055
    CHARGE:  cpu time      0.1442: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time    454.8822: real time    458.1305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6411225E-05  ( 0.1322157E-05)
 number of electron       9.0000000 magnetization      -0.0000011
 augmentation part       -0.0018586 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36724083
  -Hartree energ DENC   =      -330.40343428
  -exchange      EXHF   =        19.73243990
  -V(xc)+E(xc)   XCENC  =       -50.23286427
  PAW double counting   =     62003.15785036   -61942.58637272
  entropy T*S    EENTRO =         0.00054185
  eigenvalues    EBANDS =       -32.33857224
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726913 eV

  energy without entropy =       -8.07781097  energy(sigma->0) =       -8.07744974
  exchange ACFDT corr.  =        -0.00176028  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8947


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2066       2 -71.1264       3 -71.1874
 
 
 
 E-fermi :   1.6966     XC(G=0):  -4.3867     alpha+bet : -7.1006

 Fermi energy:         1.6965795949

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8372      1.00000
      2      -9.7453      1.00000
      3      -6.4391      1.00000
      4      -2.3041      1.00000
      5       2.4435     -0.00000
      6       4.8815     -0.00000
      7       5.2293     -0.00000
      8       9.1544      0.00000
      9       9.4096      0.00000
     10      14.9433      0.00000
     11      14.9438      0.00000
     12      15.0694      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6289      1.00000
      2      -9.5358      1.00000
      3      -6.2265      1.00000
      4      -2.0960      1.00000
      5       2.6214     -0.00000
      6       5.0525     -0.00000
      7       5.3989     -0.00000
      8       9.2940      0.00000
      9       9.5669      0.00000
     10      12.0785      0.00000
     11      13.2814      0.00000
     12      13.5752      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6289      1.00000
      2      -9.5358      1.00000
      3      -6.2265      1.00000
      4      -2.0960      1.00000
      5       2.6214     -0.00000
      6       5.0525     -0.00000
      7       5.3989     -0.00000
      8       9.2940      0.00000
      9       9.5669      0.00000
     10      12.0785      0.00000
     11      13.2814      0.00000
     12      13.5752      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6289      1.00000
      2      -9.5358      1.00000
      3      -6.2265      1.00000
      4      -2.0960      1.00000
      5       2.6214     -0.00000
      6       5.0525     -0.00000
      7       5.3989     -0.00000
      8       9.2940      0.00000
      9       9.5669      0.00000
     10      12.0785      0.00000
     11      13.2814      0.00000
     12      13.5752      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0039      1.00000
      2      -8.9069      1.00000
      3      -5.5879      1.00000
      4      -1.4700      1.00000
      5       3.1484     -0.00000
      6       5.5524     -0.00000
      7       5.9005     -0.00000
      8       8.4586      0.00000
      9       9.8413      0.00000
     10       9.9842      0.00000
     11      10.4114      0.00000
     12      11.8379      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0039      1.00000
      2      -8.9069      1.00000
      3      -5.5879      1.00000
      4      -1.4700      1.00000
      5       3.1484     -0.00000
      6       5.5524     -0.00000
      7       5.9005     -0.00000
      8       8.4586      0.00000
      9       9.8413      0.00000
     10       9.9842      0.00000
     11      10.4114      0.00000
     12      11.8379      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0039      1.00000
      2      -8.9069      1.00000
      3      -5.5879      1.00000
      4      -1.4700      1.00000
      5       3.1484     -0.00000
      6       5.5524     -0.00000
      7       5.9005     -0.00000
      8       8.4586      0.00000
      9       9.8413      0.00000
     10       9.9842      0.00000
     11      10.4114      0.00000
     12      11.8379      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9610      1.00000
      2      -7.8567      1.00000
      3      -4.5222      1.00000
      4      -0.4324      1.00000
      5       3.9038     -0.00000
      6       5.0571     -0.00000
      7       6.4952     -0.00000
      8       6.8134     -0.00000
      9       6.9349     -0.00000
     10       9.6123      0.00000
     11      10.6503      0.00000
     12      10.6974      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9610      1.00000
      2      -7.8567      1.00000
      3      -4.5222      1.00000
      4      -0.4324      1.00000
      5       3.9038     -0.00000
      6       5.0571     -0.00000
      7       6.4952     -0.00000
      8       6.8134     -0.00000
      9       6.9349     -0.00000
     10       9.6123      0.00000
     11      10.6503      0.00000
     12      10.6974      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9610      1.00000
      2      -7.8567      1.00000
      3      -4.5222      1.00000
      4      -0.4324      1.00000
      5       3.9038     -0.00000
      6       5.0571     -0.00000
      7       6.4952     -0.00000
      8       6.8134     -0.00000
      9       6.9349     -0.00000
     10       9.6123      0.00000
     11      10.6503      0.00000
     12      10.6974      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4976      1.00000
      2      -6.3831      1.00000
      3      -3.0422      1.00000
      4       0.7944      1.00000
      5       1.8429      0.03033
      6       3.6647     -0.00000
      7       5.4143     -0.00000
      8       6.6832     -0.00000
      9       7.7141      0.00000
     10       7.9735      0.00000
     11       9.8712      0.00000
     12      10.0826      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4976      1.00000
      2      -6.3831      1.00000
      3      -3.0422      1.00000
      4       0.7944      1.00000
      5       1.8429      0.03033
      6       3.6647     -0.00000
      7       5.4143     -0.00000
      8       6.6832     -0.00000
      9       7.7141      0.00000
     10       7.9735      0.00000
     11       9.8712      0.00000
     12      10.0826      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4976      1.00000
      2      -6.3831      1.00000
      3      -3.0422      1.00000
      4       0.7944      1.00000
      5       1.8429      0.03033
      6       3.6647     -0.00000
      7       5.4143     -0.00000
      8       6.6832     -0.00000
      9       7.7141      0.00000
     10       7.9735      0.00000
     11       9.8712      0.00000
     12      10.0826      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6095      1.00000
      2      -4.4916      1.00000
      3      -1.7696      1.00000
      4      -0.9626      1.00000
      5       0.7364      1.00000
      6       2.9309     -0.00000
      7       3.9595     -0.00000
      8       6.7865     -0.00000
      9       7.6317      0.00000
     10       9.1510      0.00000
     11       9.3703      0.00000
     12      10.7871      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6095      1.00000
      2      -4.4916      1.00000
      3      -1.7696      1.00000
      4      -0.9626      1.00000
      5       0.7364      1.00000
      6       2.9309     -0.00000
      7       3.9595     -0.00000
      8       6.7865     -0.00000
      9       7.6317      0.00000
     10       9.1510      0.00000
     11       9.3703      0.00000
     12      11.0616      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6095      1.00000
      2      -4.4916      1.00000
      3      -1.7696      1.00000
      4      -0.9626      1.00000
      5       0.7364      1.00000
      6       2.9309     -0.00000
      7       3.9595     -0.00000
      8       6.7865     -0.00000
      9       7.6317      0.00000
     10       9.1510      0.00000
     11       9.3703      0.00000
     12      11.0675      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3129      1.00000
      2      -4.2912      1.00000
      3      -2.4962      1.00000
      4      -1.8274      1.00000
      5       1.0995      1.00010
      6       1.5634      0.94801
      7       5.0418     -0.00000
      8       5.1034     -0.00000
      9       8.7544      0.00000
     10       8.8186      0.00000
     11       9.2025      0.00000
     12      10.9106      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3129      1.00000
      2      -4.2912      1.00000
      3      -2.4962      1.00000
      4      -1.8274      1.00000
      5       1.0995      1.00010
      6       1.5634      0.94801
      7       5.0418     -0.00000
      8       5.1034     -0.00000
      9       8.7544      0.00000
     10       8.8186      0.00000
     11       9.2025      0.00000
     12      10.9106      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3129      1.00000
      2      -4.2912      1.00000
      3      -2.4962      1.00000
      4      -1.8274      1.00000
      5       1.0995      1.00010
      6       1.5634      0.94801
      7       5.0418     -0.00000
      8       5.1034     -0.00000
      9       8.7544      0.00000
     10       8.8186      0.00000
     11       9.2025      0.00000
     12      10.9106      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2123      1.00000
      2      -9.1167      1.00000
      3      -5.8010      1.00000
      4      -1.6789      1.00000
      5       2.9745     -0.00000
      6       5.3903     -0.00000
      7       5.7358     -0.00000
      8       9.4477      0.00000
      9       9.8054      0.00000
     10      10.5484      0.00000
     11      10.5748      0.00000
     12      11.8325      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2123      1.00000
      2      -9.1167      1.00000
      3      -5.8010      1.00000
      4      -1.6789      1.00000
      5       2.9745     -0.00000
      6       5.3903     -0.00000
      7       5.7358     -0.00000
      8       9.4477      0.00000
      9       9.8054      0.00000
     10      10.5484      0.00000
     11      10.5748      0.00000
     12      11.8325      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2123      1.00000
      2      -9.1167      1.00000
      3      -5.8010      1.00000
      4      -1.6789      1.00000
      5       2.9745     -0.00000
      6       5.3903     -0.00000
      7       5.7358     -0.00000
      8       9.4477      0.00000
      9       9.8054      0.00000
     10      10.5484      0.00000
     11      10.5748      0.00000
     12      11.8325      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0938      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0938      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0938      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0938      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0938      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0938      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1263      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1936      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3352      1.00000
      2      -7.2263      1.00000
      3      -3.8847      1.00000
      4       0.1806      1.00000
      5       4.3492     -0.00000
      6       5.3594     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3460      0.00000
     11       7.8463      0.00000
     12      10.4081      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3352      1.00000
      2      -7.2263      1.00000
      3      -3.8847      1.00000
      4       0.1806      1.00000
      5       4.3492     -0.00000
      6       5.3594     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3460      0.00000
     11       7.8463      0.00000
     12      10.4091      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3352      1.00000
      2      -7.2263      1.00000
      3      -3.8847      1.00000
      4       0.1806      1.00000
      5       4.3492     -0.00000
      6       5.3595     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3460      0.00000
     11       7.8463      0.00000
     12      10.4111      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6998      1.00000
      2      -3.6674      1.00000
      3      -1.8969      1.00000
      4      -1.2037      1.00000
      5       1.6614      0.64717
      6       2.0097     -0.02474
      7       3.8357     -0.00000
      8       5.4993     -0.00000
      9       5.7076     -0.00000
     10       6.0502     -0.00000
     11       8.7887      0.00000
     12       9.2930      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6998      1.00000
      2      -3.6674      1.00000
      3      -1.8969      1.00000
      4      -1.2037      1.00000
      5       1.6614      0.64717
      6       2.0097     -0.02474
      7       3.8357     -0.00000
      8       5.4993     -0.00000
      9       5.7076     -0.00000
     10       6.0502     -0.00000
     11       8.7887      0.00000
     12       9.2930      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6998      1.00000
      2      -3.6674      1.00000
      3      -1.8969      1.00000
      4      -1.2037      1.00000
      5       1.6614      0.64717
      6       2.0097     -0.02474
      7       3.8357     -0.00000
      8       5.4993     -0.00000
      9       5.7076     -0.00000
     10       6.0502     -0.00000
     11       8.7887      0.00000
     12       9.2930      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1972      1.00000
      2      -4.0753      1.00000
      3      -0.8322      1.00000
      4       1.1060      1.00012
      5       1.4830      1.03095
      6       2.9523     -0.00000
      7       3.5711     -0.00000
      8       3.8727     -0.00000
      9       6.5032     -0.00000
     10       6.8668     -0.00000
     11       7.3844      0.00000
     12       9.6237      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1972      1.00000
      2      -4.0753      1.00000
      3      -0.8322      1.00000
      4       1.1060      1.00012
      5       1.4830      1.03095
      6       2.9523     -0.00000
      7       3.5711     -0.00000
      8       3.8727     -0.00000
      9       6.5032     -0.00000
     10       6.8668     -0.00000
     11       7.3844      0.00000
     12       9.6237      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1972      1.00000
      2      -4.0753      1.00000
      3      -0.8322      1.00000
      4       1.1060      1.00012
      5       1.4830      1.03095
      6       2.9523     -0.00000
      7       3.5711     -0.00000
      8       3.8727     -0.00000
      9       6.5032     -0.00000
     10       6.8668     -0.00000
     11       7.3844      0.00000
     12       9.6237      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82075
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82075
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82075
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82075
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82075
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82075
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8524      1.00000
      2      -1.8510      1.00000
      3      -1.7806      1.00000
      4      -0.3568      1.00000
      5       0.5918      1.00000
      6       0.5985      1.00000
      7       3.7376     -0.00000
      8       3.7447     -0.00000
      9       4.2699     -0.00000
     10       7.2811      0.00000
     11       7.2838      0.00000
     12       7.3586      0.00000
 Fermi energy:         1.6965795949

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8372      1.00000
      2      -9.7453      1.00000
      3      -6.4391      1.00000
      4      -2.3041      1.00000
      5       2.4435     -0.00000
      6       4.8815     -0.00000
      7       5.2293     -0.00000
      8       9.1544      0.00000
      9       9.4096      0.00000
     10      14.9433      0.00000
     11      14.9435      0.00000
     12      15.0694      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6289      1.00000
      2      -9.5358      1.00000
      3      -6.2265      1.00000
      4      -2.0960      1.00000
      5       2.6214     -0.00000
      6       5.0525     -0.00000
      7       5.3989     -0.00000
      8       9.2940      0.00000
      9       9.5669      0.00000
     10      12.0785      0.00000
     11      13.2814      0.00000
     12      13.5752      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6289      1.00000
      2      -9.5358      1.00000
      3      -6.2265      1.00000
      4      -2.0960      1.00000
      5       2.6214     -0.00000
      6       5.0525     -0.00000
      7       5.3989     -0.00000
      8       9.2940      0.00000
      9       9.5669      0.00000
     10      12.0785      0.00000
     11      13.2814      0.00000
     12      13.5752      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6289      1.00000
      2      -9.5358      1.00000
      3      -6.2265      1.00000
      4      -2.0960      1.00000
      5       2.6214     -0.00000
      6       5.0525     -0.00000
      7       5.3989     -0.00000
      8       9.2940      0.00000
      9       9.5669      0.00000
     10      12.0785      0.00000
     11      13.2814      0.00000
     12      13.5752      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0039      1.00000
      2      -8.9069      1.00000
      3      -5.5879      1.00000
      4      -1.4700      1.00000
      5       3.1484     -0.00000
      6       5.5524     -0.00000
      7       5.9005     -0.00000
      8       8.4586      0.00000
      9       9.8413      0.00000
     10       9.9842      0.00000
     11      10.4114      0.00000
     12      11.8379      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0039      1.00000
      2      -8.9069      1.00000
      3      -5.5879      1.00000
      4      -1.4700      1.00000
      5       3.1484     -0.00000
      6       5.5524     -0.00000
      7       5.9005     -0.00000
      8       8.4586      0.00000
      9       9.8413      0.00000
     10       9.9842      0.00000
     11      10.4114      0.00000
     12      11.8379      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0039      1.00000
      2      -8.9069      1.00000
      3      -5.5879      1.00000
      4      -1.4700      1.00000
      5       3.1484     -0.00000
      6       5.5524     -0.00000
      7       5.9005     -0.00000
      8       8.4586      0.00000
      9       9.8413      0.00000
     10       9.9842      0.00000
     11      10.4114      0.00000
     12      11.8379      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9610      1.00000
      2      -7.8567      1.00000
      3      -4.5222      1.00000
      4      -0.4324      1.00000
      5       3.9038     -0.00000
      6       5.0571     -0.00000
      7       6.4952     -0.00000
      8       6.8134     -0.00000
      9       6.9349     -0.00000
     10       9.6123      0.00000
     11      10.6503      0.00000
     12      10.6974      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9610      1.00000
      2      -7.8567      1.00000
      3      -4.5222      1.00000
      4      -0.4324      1.00000
      5       3.9038     -0.00000
      6       5.0571     -0.00000
      7       6.4952     -0.00000
      8       6.8134     -0.00000
      9       6.9349     -0.00000
     10       9.6123      0.00000
     11      10.6503      0.00000
     12      10.6974      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9610      1.00000
      2      -7.8567      1.00000
      3      -4.5222      1.00000
      4      -0.4324      1.00000
      5       3.9038     -0.00000
      6       5.0571     -0.00000
      7       6.4952     -0.00000
      8       6.8134     -0.00000
      9       6.9349     -0.00000
     10       9.6123      0.00000
     11      10.6503      0.00000
     12      10.6974      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4976      1.00000
      2      -6.3831      1.00000
      3      -3.0422      1.00000
      4       0.7944      1.00000
      5       1.8428      0.03033
      6       3.6647     -0.00000
      7       5.4143     -0.00000
      8       6.6832     -0.00000
      9       7.7141      0.00000
     10       7.9735      0.00000
     11       9.8712      0.00000
     12      10.0826      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4976      1.00000
      2      -6.3831      1.00000
      3      -3.0422      1.00000
      4       0.7944      1.00000
      5       1.8428      0.03033
      6       3.6647     -0.00000
      7       5.4143     -0.00000
      8       6.6832     -0.00000
      9       7.7141      0.00000
     10       7.9735      0.00000
     11       9.8712      0.00000
     12      10.0826      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4976      1.00000
      2      -6.3831      1.00000
      3      -3.0422      1.00000
      4       0.7944      1.00000
      5       1.8428      0.03033
      6       3.6647     -0.00000
      7       5.4143     -0.00000
      8       6.6832     -0.00000
      9       7.7141      0.00000
     10       7.9735      0.00000
     11       9.8712      0.00000
     12      10.0826      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6095      1.00000
      2      -4.4916      1.00000
      3      -1.7696      1.00000
      4      -0.9626      1.00000
      5       0.7364      1.00000
      6       2.9309     -0.00000
      7       3.9595     -0.00000
      8       6.7865     -0.00000
      9       7.6317      0.00000
     10       9.1510      0.00000
     11       9.3703      0.00000
     12      10.2288      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6095      1.00000
      2      -4.4916      1.00000
      3      -1.7696      1.00000
      4      -0.9626      1.00000
      5       0.7364      1.00000
      6       2.9309     -0.00000
      7       3.9595     -0.00000
      8       6.7865     -0.00000
      9       7.6317      0.00000
     10       9.1510      0.00000
     11       9.3703      0.00000
     12      10.3616      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6095      1.00000
      2      -4.4916      1.00000
      3      -1.7696      1.00000
      4      -0.9626      1.00000
      5       0.7364      1.00000
      6       2.9309     -0.00000
      7       3.9595     -0.00000
      8       6.7865     -0.00000
      9       7.6317      0.00000
     10       9.1510      0.00000
     11       9.3703      0.00000
     12      10.7324      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3130      1.00000
      2      -4.2912      1.00000
      3      -2.4962      1.00000
      4      -1.8274      1.00000
      5       1.0995      1.00010
      6       1.5634      0.94801
      7       5.0418     -0.00000
      8       5.1034     -0.00000
      9       8.7544      0.00000
     10       8.8186      0.00000
     11       9.2025      0.00000
     12      10.9106      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3129      1.00000
      2      -4.2912      1.00000
      3      -2.4962      1.00000
      4      -1.8274      1.00000
      5       1.0995      1.00010
      6       1.5634      0.94801
      7       5.0418     -0.00000
      8       5.1034     -0.00000
      9       8.7544      0.00000
     10       8.8186      0.00000
     11       9.2025      0.00000
     12      10.9106      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3130      1.00000
      2      -4.2912      1.00000
      3      -2.4962      1.00000
      4      -1.8274      1.00000
      5       1.0995      1.00010
      6       1.5634      0.94801
      7       5.0418     -0.00000
      8       5.1034     -0.00000
      9       8.7544      0.00000
     10       8.8186      0.00000
     11       9.2025      0.00000
     12      10.9106      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2123      1.00000
      2      -9.1167      1.00000
      3      -5.8010      1.00000
      4      -1.6789      1.00000
      5       2.9745     -0.00000
      6       5.3903     -0.00000
      7       5.7358     -0.00000
      8       9.4477      0.00000
      9       9.8054      0.00000
     10      10.5484      0.00000
     11      10.5748      0.00000
     12      11.8325      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2123      1.00000
      2      -9.1167      1.00000
      3      -5.8010      1.00000
      4      -1.6789      1.00000
      5       2.9745     -0.00000
      6       5.3903     -0.00000
      7       5.7358     -0.00000
      8       9.4477      0.00000
      9       9.8054      0.00000
     10      10.5484      0.00000
     11      10.5748      0.00000
     12      11.8325      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2123      1.00000
      2      -9.1167      1.00000
      3      -5.8010      1.00000
      4      -1.6789      1.00000
      5       2.9745     -0.00000
      6       5.3903     -0.00000
      7       5.7358     -0.00000
      8       9.4477      0.00000
      9       9.8054      0.00000
     10      10.5484      0.00000
     11      10.5748      0.00000
     12      11.8325      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3784      1.00000
      2      -8.2772      1.00000
      3      -4.9486      1.00000
      4      -0.8450      1.00000
      5       3.6569     -0.00000
      6       5.9685     -0.00000
      7       6.3547     -0.00000
      8       7.0711     -0.00000
      9       8.6365      0.00000
     10       8.9468      0.00000
     11      10.3049      0.00000
     12      10.5510      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1258      1.00000
      2      -7.0154      1.00000
      3      -3.6727      1.00000
      4       0.3701      1.00000
      5       3.3324     -0.00000
      6       4.7933     -0.00000
      7       5.4956     -0.00000
      8       7.0797     -0.00000
      9       7.4286      0.00000
     10       7.8323      0.00000
     11       8.5656      0.00000
     12       9.7775      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0937      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1260      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0937      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1260      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0937      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1260      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0937      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1260      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0937      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1260      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4507      1.00000
      2      -5.3312      1.00000
      3      -2.0257      1.00000
      4       0.0937      1.00000
      5       2.0423     -0.01738
      6       2.4434     -0.00000
      7       5.3821     -0.00000
      8       6.1441     -0.00000
      9       7.2132      0.00000
     10       8.5640      0.00000
     11       8.7018      0.00000
     12       9.1260      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1934      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3511      1.00000
      2      -3.2632      1.00000
      3      -2.8408      1.00000
      4      -0.7823      1.00000
      5       0.4165      1.00000
      6       2.6987     -0.00000
      7       4.1436     -0.00000
      8       6.2496     -0.00000
      9       6.7482     -0.00000
     10       8.1574      0.00000
     11       8.8082      0.00000
     12      10.1935      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3352      1.00000
      2      -7.2263      1.00000
      3      -3.8847      1.00000
      4       0.1806      1.00000
      5       4.3492     -0.00000
      6       5.3594     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3460      0.00000
     11       7.8463      0.00000
     12      10.2567      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3352      1.00000
      2      -7.2263      1.00000
      3      -3.8847      1.00000
      4       0.1806      1.00000
      5       4.3492     -0.00000
      6       5.3594     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3460      0.00000
     11       7.8463      0.00000
     12      10.4036      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3352      1.00000
      2      -7.2263      1.00000
      3      -3.8847      1.00000
      4       0.1806      1.00000
      5       4.3492     -0.00000
      6       5.3594     -0.00000
      7       5.7945     -0.00000
      8       6.9958     -0.00000
      9       7.1786      0.00000
     10       7.3460      0.00000
     11       7.8463      0.00000
     12      10.3969      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8718      1.00000
      2      -5.7534      1.00000
      3      -2.4146      1.00000
      4       1.3804      1.02387
      5       2.4039     -0.00000
      6       4.1767     -0.00000
      7       4.4522     -0.00000
      8       5.9060     -0.00000
      9       6.6566     -0.00000
     10       7.4039      0.00000
     11       8.3445      0.00000
     12       8.5101      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9852      1.00000
      2      -3.8669      1.00000
      3      -1.1707      1.00000
      4      -0.3547      1.00000
      5       1.3143      1.01048
      6       3.2376     -0.00000
      7       4.0261     -0.00000
      8       4.6609     -0.00000
      9       6.0736     -0.00000
     10       7.4326      0.00000
     11       8.2663      0.00000
     12       8.9605      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.6998      1.00000
      2      -3.6674      1.00000
      3      -1.8969      1.00000
      4      -1.2037      1.00000
      5       1.6614      0.64718
      6       2.0097     -0.02474
      7       3.8357     -0.00000
      8       5.4993     -0.00000
      9       5.7076     -0.00000
     10       6.0502     -0.00000
     11       8.7887      0.00000
     12       9.2930      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6998      1.00000
      2      -3.6674      1.00000
      3      -1.8969      1.00000
      4      -1.2037      1.00000
      5       1.6614      0.64718
      6       2.0097     -0.02474
      7       3.8357     -0.00000
      8       5.4993     -0.00000
      9       5.7076     -0.00000
     10       6.0502     -0.00000
     11       8.7887      0.00000
     12       9.2930      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6998      1.00000
      2      -3.6674      1.00000
      3      -1.8969      1.00000
      4      -1.2037      1.00000
      5       1.6614      0.64718
      6       2.0097     -0.02474
      7       3.8357     -0.00000
      8       5.4993     -0.00000
      9       5.7076     -0.00000
     10       6.0502     -0.00000
     11       8.7887      0.00000
     12       9.2930      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1972      1.00000
      2      -4.0753      1.00000
      3      -0.8322      1.00000
      4       1.1060      1.00012
      5       1.4830      1.03095
      6       2.9523     -0.00000
      7       3.5711     -0.00000
      8       3.8727     -0.00000
      9       6.5032     -0.00000
     10       6.8668     -0.00000
     11       7.3844      0.00000
     12       9.6237      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1972      1.00000
      2      -4.0753      1.00000
      3      -0.8322      1.00000
      4       1.1060      1.00012
      5       1.4830      1.03095
      6       2.9523     -0.00000
      7       3.5711     -0.00000
      8       3.8727     -0.00000
      9       6.5032     -0.00000
     10       6.8668     -0.00000
     11       7.3844      0.00000
     12       9.6237      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1972      1.00000
      2      -4.0753      1.00000
      3      -0.8322      1.00000
      4       1.1060      1.00012
      5       1.4830      1.03095
      6       2.9523     -0.00000
      7       3.5711     -0.00000
      8       3.8727     -0.00000
      9       6.5032     -0.00000
     10       6.8668     -0.00000
     11       7.3844      0.00000
     12       9.6237      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82076
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82076
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82076
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82076
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82076
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1041      1.00000
      2      -2.0284      1.00000
      3      -1.6227      1.00000
      4       0.3620      1.00000
      5       0.7575      1.00000
      6       1.6136      0.82076
      7       3.1725     -0.00000
      8       4.1781     -0.00000
      9       5.3357     -0.00000
     10       6.3311     -0.00000
     11       7.4633      0.00000
     12       8.9908      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8524      1.00000
      2      -1.8511      1.00000
      3      -1.7806      1.00000
      4      -0.3568      1.00000
      5       0.5918      1.00000
      6       0.5985      1.00000
      7       3.7376     -0.00000
      8       3.7447     -0.00000
      9       4.2699     -0.00000
     10       7.2811      0.00000
     11       7.2838      0.00000
     12       7.3586      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
  8.112  13.850  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.850  23.639  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879  -0.000  -0.000   5.474  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.008  -0.013  -0.000   5.474  -0.000  -0.000  15.804  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.112  13.850  -0.000  -0.003  -0.000  -0.000  -0.008   0.000
 13.850  23.639  -0.000  -0.004  -0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.004  -0.000   1.879   0.000  -0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.797  -0.000   0.000
 -0.008  -0.013  -0.000   5.474   0.000  -0.000  15.804  -0.000
  0.000   0.000   0.000   0.000   5.472   0.000  -0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.081 -62.004   0.000   0.048  -0.000  -0.000  -0.045   0.000
-62.004  33.120  -0.000  -0.034   0.000   0.000   0.025  -0.000
  0.000  -0.000   2.118   0.000  -0.000  -0.328  -0.000   0.000
  0.048  -0.034   0.000   1.747   0.000  -0.000  -0.268  -0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.045   0.025  -0.000  -0.268  -0.000   0.000   0.041   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      0.0011: real time      0.0011
    FORHF :  cpu time    128.2423: real time    129.0580
    FORNL :  cpu time      0.2827: real time      0.2858
    FORCOR:  cpu time      1.7645: real time      1.7739
    OFIELD:  cpu time      0.0003: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.125E-05 0.149E-05 0.121E+03   -.922E-13 -.557E-13 -.120E+03   0.131E-05 -.152E-05 -.149E+01
   -.217E-06 0.188E-06 0.135E-01   0.134E-12 0.871E-13 0.514E-02   0.234E-06 -.762E-07 0.946E-02
   0.397E-06 -.818E-06 -.121E+03   -.473E-13 -.320E-13 0.120E+03   -.321E-06 0.972E-06 0.149E+01
 -----------------------------------------------------------------------------------------------
   -.148E-05 0.692E-06 0.323E-01   -.554E-14 -.486E-15 0.000E+00   0.123E-05 -.626E-06 0.906E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001     -0.004254
      2.85746      1.64976      2.32332        -0.000001     -0.000000      0.014280
      0.00000      0.00000      4.64703         0.000002      0.000001     -0.010026
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.042145


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07726913 eV

  energy  without entropy=       -8.07781097  energy(sigma->0) =       -8.07744974
 
 d Force =-0.1340294E-05[-0.770E-05, 0.502E-05]  d Energy =-0.5420952E-06-0.798E-06
 d Force =-0.4316642E-01[-0.432E-01,-0.432E-01]  d Ewald  =-0.4316642E-01 0.198E-09


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


    POTLOK:  cpu time      1.7740: real time      1.7833


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.147E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5433
 eigenvalue spectrum of G is  0.5433


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


    WAVPRE:  cpu time      0.9203: real time      6.6731
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0493: real time      0.0495
    POTLOK:  cpu time      1.7756: real time      1.7849
    EDDIAG:  cpu time    226.5275: real time    228.1618
    CHARGE:  cpu time      0.1440: real time      0.1451
 writing wavefunctions
     LOOP+:  cpu time   1730.1974: real time   1748.4135


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


    POTLOK:  cpu time      0.5534: real time      0.5575
    SETDIJ:  cpu time      1.2233: real time      1.2284
    TRIAL :  cpu time    226.6258: real time    228.2398
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1441: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time    228.5553: real time    230.1807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6749768E-03  (-0.1390307E-02)
 number of electron       9.0000000 magnetization      -0.0000010
 augmentation part       -0.0018591 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35144615
  -Hartree energ DENC   =      -330.38578688
  -exchange      EXHF   =        19.73228156
  -V(xc)+E(xc)   XCENC  =       -50.23292026
  PAW double counting   =     62002.25627467   -61941.68478103
  entropy T*S    EENTRO =         0.00054732
  eigenvalues    EBANDS =       -32.33954463
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07658774 eV

  energy without entropy =       -8.07713505  energy(sigma->0) =       -8.07677018
  exchange ACFDT corr.  =        -0.00175959  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5518: real time      0.5559
    SETDIJ:  cpu time      1.2120: real time      1.2169
    TRIAL :  cpu time    226.9782: real time    228.6097
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1436: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    228.8892: real time    230.5308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6773492E-03  ( 0.1228632E-04)
 number of electron       9.0000000 magnetization      -0.0000010
 augmentation part       -0.0018595 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35144615
  -Hartree energ DENC   =      -330.38549456
  -exchange      EXHF   =        19.73227317
  -V(xc)+E(xc)   XCENC  =       -50.23292489
  PAW double counting   =     62001.99484790   -61941.42336155
  entropy T*S    EENTRO =         0.00054681
  eigenvalues    EBANDS =       -32.34049484
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726509 eV

  energy without entropy =       -8.07781190  energy(sigma->0) =       -8.07744736
  exchange ACFDT corr.  =        -0.00175870  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5519: real time      0.5560
    SETDIJ:  cpu time      1.2048: real time      1.2095
    TRIAL :  cpu time    226.7998: real time    228.4303
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1437: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time    228.7041: real time    230.3447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1843387E-03  (-0.2075688E-03)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0018598 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35144615
  -Hartree energ DENC   =      -330.38591285
  -exchange      EXHF   =        19.73227224
  -V(xc)+E(xc)   XCENC  =       -50.23292486
  PAW double counting   =     62001.54465085   -61940.97316688
  entropy T*S    EENTRO =         0.00054691
  eigenvalues    EBANDS =       -32.33988843
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07708075 eV

  energy without entropy =       -8.07762766  energy(sigma->0) =       -8.07726305
  exchange ACFDT corr.  =        -0.00175906  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5522: real time      0.5562
    SETDIJ:  cpu time      1.2230: real time      1.2278
    TRIAL :  cpu time    226.7162: real time    228.3395
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1445: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    228.6395: real time    230.2728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1512938E-03  (-0.1331182E-03)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0018600 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35144615
  -Hartree energ DENC   =      -330.38592524
  -exchange      EXHF   =        19.73226909
  -V(xc)+E(xc)   XCENC  =       -50.23292634
  PAW double counting   =     62001.14274371   -61940.57125433
  entropy T*S    EENTRO =         0.00054691
  eigenvalues    EBANDS =       -32.34002821
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07723204 eV

  energy without entropy =       -8.07777896  energy(sigma->0) =       -8.07741435
  exchange ACFDT corr.  =        -0.00175889  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5517: real time      0.5557
    SETDIJ:  cpu time      1.2110: real time      1.2158
    TRIAL :  cpu time    226.2055: real time    227.8257
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1444: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    228.1162: real time    229.7464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2491784E-04  ( 0.1049937E-04)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0018601 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35144615
  -Hartree energ DENC   =      -330.38593761
  -exchange      EXHF   =        19.73226795
  -V(xc)+E(xc)   XCENC  =       -50.23292489
  PAW double counting   =     62000.85376537   -61940.28227465
  entropy T*S    EENTRO =         0.00054689
  eigenvalues    EBANDS =       -32.34004239
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07725696 eV

  energy without entropy =       -8.07780385  energy(sigma->0) =       -8.07743926
  exchange ACFDT corr.  =        -0.00175884  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5518: real time      0.5559
    SETDIJ:  cpu time      1.1995: real time      1.2043
    TRIAL :  cpu time    226.6734: real time    228.2880
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1449: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time    228.5732: real time    230.1978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1237696E-04  (-0.5014789E-04)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0018600 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35144615
  -Hartree energ DENC   =      -330.38601587
  -exchange      EXHF   =        19.73226923
  -V(xc)+E(xc)   XCENC  =       -50.23292394
  PAW double counting   =     62000.70724100   -61940.13574899
  entropy T*S    EENTRO =         0.00054693
  eigenvalues    EBANDS =       -32.33995526
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07724458 eV

  energy without entropy =       -8.07779151  energy(sigma->0) =       -8.07742689
  exchange ACFDT corr.  =        -0.00175885  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5514: real time      0.5556
    SETDIJ:  cpu time      1.2247: real time      1.2296
    TRIAL :  cpu time    226.5727: real time    228.2040
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1446: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    228.4971: real time    230.1386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2798199E-04  (-0.4017509E-05)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0018599 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35144615
  -Hartree energ DENC   =      -330.38605589
  -exchange      EXHF   =        19.73227050
  -V(xc)+E(xc)   XCENC  =       -50.23292398
  PAW double counting   =     62000.69672677   -61940.12523164
  entropy T*S    EENTRO =         0.00054694
  eigenvalues    EBANDS =       -32.33994763
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07727256 eV

  energy without entropy =       -8.07781950  energy(sigma->0) =       -8.07745488
  exchange ACFDT corr.  =        -0.00175882  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5518: real time      0.5558
    SETDIJ:  cpu time      1.2258: real time      1.2308
    TRIAL :  cpu time    226.7502: real time    228.3840
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    225.7459: real time    227.3316
    CHARGE:  cpu time      0.1435: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    454.4211: real time    457.6507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5361449E-05  (-0.4636278E-05)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0018598 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.35144615
  -Hartree energ DENC   =      -330.38609102
  -exchange      EXHF   =        19.73227200
  -V(xc)+E(xc)   XCENC  =       -50.23292412
  PAW double counting   =     62000.77563165   -61940.20413375
  entropy T*S    EENTRO =         0.00054698
  eigenvalues    EBANDS =       -32.33991083
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726720 eV

  energy without entropy =       -8.07781419  energy(sigma->0) =       -8.07744953
  exchange ACFDT corr.  =        -0.00175882  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1214


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2111       2 -71.1270       3 -71.1830
 
 
 
 E-fermi :   1.6967     XC(G=0):  -4.3868     alpha+bet : -7.1006

 Fermi energy:         1.6966888280

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8374      1.00000
      2      -9.7453      1.00000
      3      -6.4393      1.00000
      4      -2.3042      1.00000
      5       2.4433     -0.00000
      6       4.8815     -0.00000
      7       5.2291     -0.00000
      8       9.1544      0.00000
      9       9.4094      0.00000
     10      14.9432      0.00000
     11      14.9436      0.00000
     12      15.0693      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6291      1.00000
      2      -9.5359      1.00000
      3      -6.2268      1.00000
      4      -2.0962      1.00000
      5       2.6212     -0.00000
      6       5.0526     -0.00000
      7       5.3988     -0.00000
      8       9.2939      0.00000
      9       9.5667      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6291      1.00000
      2      -9.5359      1.00000
      3      -6.2268      1.00000
      4      -2.0962      1.00000
      5       2.6212     -0.00000
      6       5.0526     -0.00000
      7       5.3988     -0.00000
      8       9.2939      0.00000
      9       9.5667      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6291      1.00000
      2      -9.5359      1.00000
      3      -6.2268      1.00000
      4      -2.0962      1.00000
      5       2.6212     -0.00000
      6       5.0526     -0.00000
      7       5.3988     -0.00000
      8       9.2939      0.00000
      9       9.5667      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9070      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1482     -0.00000
      6       5.5524     -0.00000
      7       5.9003     -0.00000
      8       8.4585      0.00000
      9       9.8413      0.00000
     10       9.9839      0.00000
     11      10.4113      0.00000
     12      11.8378      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9070      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1482     -0.00000
      6       5.5524     -0.00000
      7       5.9003     -0.00000
      8       8.4585      0.00000
      9       9.8413      0.00000
     10       9.9839      0.00000
     11      10.4113      0.00000
     12      11.8378      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9070      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1482     -0.00000
      6       5.5524     -0.00000
      7       5.9003     -0.00000
      8       8.4585      0.00000
      9       9.8413      0.00000
     10       9.9839      0.00000
     11      10.4113      0.00000
     12      11.8378      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9612      1.00000
      2      -7.8567      1.00000
      3      -4.5225      1.00000
      4      -0.4325      1.00000
      5       3.9036     -0.00000
      6       5.0569     -0.00000
      7       6.4952     -0.00000
      8       6.8132     -0.00000
      9       6.9348     -0.00000
     10       9.6121      0.00000
     11      10.6502      0.00000
     12      10.6972      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9612      1.00000
      2      -7.8567      1.00000
      3      -4.5225      1.00000
      4      -0.4325      1.00000
      5       3.9036     -0.00000
      6       5.0569     -0.00000
      7       6.4952     -0.00000
      8       6.8132     -0.00000
      9       6.9348     -0.00000
     10       9.6121      0.00000
     11      10.6502      0.00000
     12      10.6972      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9612      1.00000
      2      -7.8567      1.00000
      3      -4.5225      1.00000
      4      -0.4325      1.00000
      5       3.9036     -0.00000
      6       5.0569     -0.00000
      7       6.4952     -0.00000
      8       6.8132     -0.00000
      9       6.9348     -0.00000
     10       9.6121      0.00000
     11      10.6502      0.00000
     12      10.6972      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4978      1.00000
      2      -6.3831      1.00000
      3      -3.0425      1.00000
      4       0.7943      1.00000
      5       1.8427      0.03002
      6       3.6646     -0.00000
      7       5.4141     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9733      0.00000
     11       9.8711      0.00000
     12      10.0825      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4978      1.00000
      2      -6.3831      1.00000
      3      -3.0425      1.00000
      4       0.7943      1.00000
      5       1.8427      0.03002
      6       3.6646     -0.00000
      7       5.4141     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9733      0.00000
     11       9.8711      0.00000
     12      10.0825      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4978      1.00000
      2      -6.3831      1.00000
      3      -3.0425      1.00000
      4       0.7943      1.00000
      5       1.8427      0.03002
      6       3.6646     -0.00000
      7       5.4141     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9733      0.00000
     11       9.8711      0.00000
     12      10.0825      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7698      1.00000
      4      -0.9628      1.00000
      5       0.7363      1.00000
      6       2.9307     -0.00000
      7       3.9592     -0.00000
      8       6.7863     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      10.5482      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7698      1.00000
      4      -0.9628      1.00000
      5       0.7363      1.00000
      6       2.9307     -0.00000
      7       3.9592     -0.00000
      8       6.7863     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      11.0454      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7698      1.00000
      4      -0.9628      1.00000
      5       0.7363      1.00000
      6       2.9307     -0.00000
      7       3.9592     -0.00000
      8       6.7863     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      11.0596      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2913      1.00000
      3      -2.4962      1.00000
      4      -1.8275      1.00000
      5       1.0993      1.00010
      6       1.5631      0.94813
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7542      0.00000
     10       8.8185      0.00000
     11       9.2023      0.00000
     12      10.9105      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2913      1.00000
      3      -2.4962      1.00000
      4      -1.8275      1.00000
      5       1.0993      1.00010
      6       1.5631      0.94814
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7542      0.00000
     10       8.8185      0.00000
     11       9.2023      0.00000
     12      10.9105      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2913      1.00000
      3      -2.4962      1.00000
      4      -1.8275      1.00000
      5       1.0993      1.00010
      6       1.5631      0.94813
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7542      0.00000
     10       8.8185      0.00000
     11       9.2023      0.00000
     12      10.9105      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9743     -0.00000
      6       5.3903     -0.00000
      7       5.7356     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8324      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9743     -0.00000
      6       5.3903     -0.00000
      7       5.7356     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8324      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9743     -0.00000
      6       5.3903     -0.00000
      7       5.7356     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8324      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7017      0.00000
     12       9.1256      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5639      0.00000
     11       8.7017      0.00000
     12       9.1256      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7017      0.00000
     12       9.1256      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7017      0.00000
     12       9.1256      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7017      0.00000
     12       9.1256      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5639      0.00000
     11       8.7017      0.00000
     12       9.1256      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1928      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1928      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1928      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1928      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1928      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1928      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3353      1.00000
      2      -7.2264      1.00000
      3      -3.8850      1.00000
      4       0.1804      1.00000
      5       4.3490     -0.00000
      6       5.3593     -0.00000
      7       5.7943     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3458      0.00000
     11       7.8461      0.00000
     12      10.4069      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3353      1.00000
      2      -7.2264      1.00000
      3      -3.8850      1.00000
      4       0.1804      1.00000
      5       4.3490     -0.00000
      6       5.3593     -0.00000
      7       5.7943     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3458      0.00000
     11       7.8461      0.00000
     12      10.4080      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3353      1.00000
      2      -7.2264      1.00000
      3      -3.8850      1.00000
      4       0.1804      1.00000
      5       4.3490     -0.00000
      6       5.3593     -0.00000
      7       5.7943     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3458      0.00000
     11       7.8461      0.00000
     12      10.4107      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7000      1.00000
      2      -3.6676      1.00000
      3      -1.8970      1.00000
      4      -1.2038      1.00000
      5       1.6612      0.64746
      6       2.0094     -0.02474
      7       3.8355     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7884      0.00000
     12       9.2928      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7000      1.00000
      2      -3.6676      1.00000
      3      -1.8970      1.00000
      4      -1.2038      1.00000
      5       1.6612      0.64746
      6       2.0094     -0.02474
      7       3.8355     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7884      0.00000
     12       9.2928      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7000      1.00000
      2      -3.6676      1.00000
      3      -1.8970      1.00000
      4      -1.2038      1.00000
      5       1.6612      0.64746
      6       2.0094     -0.02474
      7       3.8355     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7884      0.00000
     12       9.2928      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0754      1.00000
      3      -0.8325      1.00000
      4       1.1058      1.00012
      5       1.4829      1.03087
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5030     -0.00000
     10       6.8665     -0.00000
     11       7.3842      0.00000
     12       9.6201      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0754      1.00000
      3      -0.8325      1.00000
      4       1.1058      1.00012
      5       1.4829      1.03087
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5030     -0.00000
     10       6.8665     -0.00000
     11       7.3842      0.00000
     12       9.6201      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0754      1.00000
      3      -0.8325      1.00000
      4       1.1058      1.00012
      5       1.4829      1.03087
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5030     -0.00000
     10       6.8665     -0.00000
     11       7.3842      0.00000
     12       9.6201      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82072
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8524      1.00000
      2      -1.8514      1.00000
      3      -1.7807      1.00000
      4      -0.3569      1.00000
      5       0.5899      1.00000
      6       0.6002      1.00000
      7       3.7354     -0.00000
      8       3.7466     -0.00000
      9       4.2696     -0.00000
     10       7.2801      0.00000
     11       7.2845      0.00000
     12       7.3584      0.00000
 Fermi energy:         1.6966888280

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8374      1.00000
      2      -9.7453      1.00000
      3      -6.4393      1.00000
      4      -2.3042      1.00000
      5       2.4433     -0.00000
      6       4.8815     -0.00000
      7       5.2291     -0.00000
      8       9.1544      0.00000
      9       9.4094      0.00000
     10      14.9432      0.00000
     11      14.9433      0.00000
     12      15.0693      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6291      1.00000
      2      -9.5359      1.00000
      3      -6.2268      1.00000
      4      -2.0962      1.00000
      5       2.6212     -0.00000
      6       5.0526     -0.00000
      7       5.3988     -0.00000
      8       9.2939      0.00000
      9       9.5667      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6291      1.00000
      2      -9.5359      1.00000
      3      -6.2268      1.00000
      4      -2.0962      1.00000
      5       2.6212     -0.00000
      6       5.0526     -0.00000
      7       5.3988     -0.00000
      8       9.2939      0.00000
      9       9.5667      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6291      1.00000
      2      -9.5359      1.00000
      3      -6.2268      1.00000
      4      -2.0962      1.00000
      5       2.6212     -0.00000
      6       5.0526     -0.00000
      7       5.3988     -0.00000
      8       9.2939      0.00000
      9       9.5667      0.00000
     10      12.0783      0.00000
     11      13.2813      0.00000
     12      13.5752      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9070      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1482     -0.00000
      6       5.5524     -0.00000
      7       5.9003     -0.00000
      8       8.4585      0.00000
      9       9.8413      0.00000
     10       9.9839      0.00000
     11      10.4113      0.00000
     12      11.8378      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9070      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1482     -0.00000
      6       5.5524     -0.00000
      7       5.9003     -0.00000
      8       8.4585      0.00000
      9       9.8413      0.00000
     10       9.9839      0.00000
     11      10.4113      0.00000
     12      11.8378      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9070      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1482     -0.00000
      6       5.5524     -0.00000
      7       5.9003     -0.00000
      8       8.4585      0.00000
      9       9.8413      0.00000
     10       9.9839      0.00000
     11      10.4113      0.00000
     12      11.8378      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9612      1.00000
      2      -7.8567      1.00000
      3      -4.5225      1.00000
      4      -0.4325      1.00000
      5       3.9036     -0.00000
      6       5.0569     -0.00000
      7       6.4952     -0.00000
      8       6.8132     -0.00000
      9       6.9348     -0.00000
     10       9.6121      0.00000
     11      10.6502      0.00000
     12      10.6972      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9612      1.00000
      2      -7.8567      1.00000
      3      -4.5225      1.00000
      4      -0.4325      1.00000
      5       3.9036     -0.00000
      6       5.0569     -0.00000
      7       6.4952     -0.00000
      8       6.8132     -0.00000
      9       6.9348     -0.00000
     10       9.6121      0.00000
     11      10.6502      0.00000
     12      10.6972      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9612      1.00000
      2      -7.8567      1.00000
      3      -4.5225      1.00000
      4      -0.4325      1.00000
      5       3.9036     -0.00000
      6       5.0569     -0.00000
      7       6.4952     -0.00000
      8       6.8132     -0.00000
      9       6.9348     -0.00000
     10       9.6121      0.00000
     11      10.6502      0.00000
     12      10.6972      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4978      1.00000
      2      -6.3831      1.00000
      3      -3.0425      1.00000
      4       0.7943      1.00000
      5       1.8427      0.03002
      6       3.6646     -0.00000
      7       5.4141     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9733      0.00000
     11       9.8711      0.00000
     12      10.0825      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4978      1.00000
      2      -6.3831      1.00000
      3      -3.0425      1.00000
      4       0.7943      1.00000
      5       1.8427      0.03002
      6       3.6646     -0.00000
      7       5.4141     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9733      0.00000
     11       9.8711      0.00000
     12      10.0825      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4978      1.00000
      2      -6.3831      1.00000
      3      -3.0425      1.00000
      4       0.7943      1.00000
      5       1.8427      0.03002
      6       3.6646     -0.00000
      7       5.4141     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9733      0.00000
     11       9.8711      0.00000
     12      10.0825      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7698      1.00000
      4      -0.9628      1.00000
      5       0.7363      1.00000
      6       2.9307     -0.00000
      7       3.9592     -0.00000
      8       6.7863     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12       9.8752      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7698      1.00000
      4      -0.9628      1.00000
      5       0.7363      1.00000
      6       2.9307     -0.00000
      7       3.9592     -0.00000
      8       6.7863     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      10.0691      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6096      1.00000
      2      -4.4916      1.00000
      3      -1.7698      1.00000
      4      -0.9628      1.00000
      5       0.7363      1.00000
      6       2.9307     -0.00000
      7       3.9592     -0.00000
      8       6.7863     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3702      0.00000
     12      10.4750      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2913      1.00000
      3      -2.4962      1.00000
      4      -1.8275      1.00000
      5       1.0993      1.00010
      6       1.5631      0.94813
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7542      0.00000
     10       8.8185      0.00000
     11       9.2023      0.00000
     12      10.9105      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2913      1.00000
      3      -2.4962      1.00000
      4      -1.8275      1.00000
      5       1.0993      1.00010
      6       1.5631      0.94814
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7542      0.00000
     10       8.8185      0.00000
     11       9.2023      0.00000
     12      10.9105      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3131      1.00000
      2      -4.2913      1.00000
      3      -2.4962      1.00000
      4      -1.8275      1.00000
      5       1.0993      1.00010
      6       1.5631      0.94814
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7542      0.00000
     10       8.8185      0.00000
     11       9.2023      0.00000
     12      10.9105      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9743     -0.00000
      6       5.3903     -0.00000
      7       5.7356     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8324      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9743     -0.00000
      6       5.3903     -0.00000
      7       5.7356     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8324      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2124      1.00000
      2      -9.1167      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9743     -0.00000
      6       5.3903     -0.00000
      7       5.7356     -0.00000
      8       9.4476      0.00000
      9       9.8052      0.00000
     10      10.5482      0.00000
     11      10.5746      0.00000
     12      11.8324      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3786      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3545     -0.00000
      8       7.0709     -0.00000
      9       8.6364      0.00000
     10       8.9467      0.00000
     11      10.3048      0.00000
     12      10.5469      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1260      1.00000
      2      -7.0155      1.00000
      3      -3.6730      1.00000
      4       0.3699      1.00000
      5       3.3323     -0.00000
      6       4.7932     -0.00000
      7       5.4955     -0.00000
      8       7.0797     -0.00000
      9       7.4285      0.00000
     10       7.8321      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7017      0.00000
     12       9.1253      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5639      0.00000
     11       8.7017      0.00000
     12       9.1253      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7017      0.00000
     12       9.1253      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7017      0.00000
     12       9.1253      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5640      0.00000
     11       8.7017      0.00000
     12       9.1253      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4509      1.00000
      2      -5.3313      1.00000
      3      -2.0259      1.00000
      4       0.0936      1.00000
      5       2.0422     -0.01737
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2131      0.00000
     10       8.5639      0.00000
     11       8.7017      0.00000
     12       9.1253      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1927      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1928      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1927      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1927      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1927      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3512      1.00000
      2      -3.2633      1.00000
      3      -2.8410      1.00000
      4      -0.7824      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7481     -0.00000
     10       8.1573      0.00000
     11       8.8081      0.00000
     12      10.1928      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3354      1.00000
      2      -7.2264      1.00000
      3      -3.8850      1.00000
      4       0.1804      1.00000
      5       4.3490     -0.00000
      6       5.3593     -0.00000
      7       5.7943     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3458      0.00000
     11       7.8461      0.00000
     12      10.2411      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3354      1.00000
      2      -7.2264      1.00000
      3      -3.8850      1.00000
      4       0.1804      1.00000
      5       4.3490     -0.00000
      6       5.3593     -0.00000
      7       5.7943     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3458      0.00000
     11       7.8461      0.00000
     12      10.4014      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3354      1.00000
      2      -7.2264      1.00000
      3      -3.8850      1.00000
      4       0.1804      1.00000
      5       4.3490     -0.00000
      6       5.3593     -0.00000
      7       5.7943     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3458      0.00000
     11       7.8461      0.00000
     12      10.3936      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8720      1.00000
      2      -5.7535      1.00000
      3      -2.4149      1.00000
      4       1.3802      1.02388
      5       2.4037     -0.00000
      6       4.1766     -0.00000
      7       4.4520     -0.00000
      8       5.9059     -0.00000
      9       6.6565     -0.00000
     10       7.4037      0.00000
     11       8.3446      0.00000
     12       8.5099      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9854      1.00000
      2      -3.8670      1.00000
      3      -1.1708      1.00000
      4      -0.3549      1.00000
      5       1.3142      1.01050
      6       3.2375     -0.00000
      7       4.0259     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4323      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7000      1.00000
      2      -3.6676      1.00000
      3      -1.8970      1.00000
      4      -1.2038      1.00000
      5       1.6612      0.64747
      6       2.0094     -0.02474
      7       3.8355     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7884      0.00000
     12       9.2928      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7000      1.00000
      2      -3.6676      1.00000
      3      -1.8970      1.00000
      4      -1.2038      1.00000
      5       1.6612      0.64747
      6       2.0094     -0.02474
      7       3.8355     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7884      0.00000
     12       9.2928      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7000      1.00000
      2      -3.6676      1.00000
      3      -1.8970      1.00000
      4      -1.2038      1.00000
      5       1.6612      0.64747
      6       2.0094     -0.02474
      7       3.8355     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7884      0.00000
     12       9.2928      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0754      1.00000
      3      -0.8325      1.00000
      4       1.1058      1.00012
      5       1.4829      1.03087
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5030     -0.00000
     10       6.8665     -0.00000
     11       7.3842      0.00000
     12       9.6201      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0754      1.00000
      3      -0.8325      1.00000
      4       1.1058      1.00012
      5       1.4829      1.03087
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5030     -0.00000
     10       6.8665     -0.00000
     11       7.3842      0.00000
     12       9.6201      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1973      1.00000
      2      -4.0754      1.00000
      3      -0.8325      1.00000
      4       1.1058      1.00012
      5       1.4829      1.03087
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8726     -0.00000
      9       6.5030     -0.00000
     10       6.8665     -0.00000
     11       7.3842      0.00000
     12       9.6201      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1043      1.00000
      2      -2.0285      1.00000
      3      -1.6228      1.00000
      4       0.3619      1.00000
      5       0.7574      1.00000
      6       1.6134      0.82073
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3308     -0.00000
     11       7.4631      0.00000
     12       8.9906      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8524      1.00000
      2      -1.8514      1.00000
      3      -1.7807      1.00000
      4      -0.3569      1.00000
      5       0.5899      1.00000
      6       0.6002      1.00000
      7       3.7354     -0.00000
      8       3.7465     -0.00000
      9       4.2696     -0.00000
     10       7.2801      0.00000
     11       7.2845      0.00000
     12       7.3584      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
  8.112  13.850   0.000  -0.003  -0.000   0.000  -0.008   0.000
 13.850  23.640   0.000  -0.004   0.000   0.000  -0.013   0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.804   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.112  13.850   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.850  23.640   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.065 -61.994   0.000   0.045  -0.000  -0.000  -0.044   0.000
-61.994  33.114  -0.000  -0.033   0.000   0.000   0.025  -0.000
  0.000  -0.000   2.118   0.000  -0.000  -0.328  -0.000   0.000
  0.045  -0.033   0.000   1.747  -0.000  -0.000  -0.268   0.000
 -0.000   0.000  -0.000  -0.000   2.118   0.000   0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.044   0.025  -0.000  -0.268   0.000   0.000   0.041  -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      0.0011: real time      0.0011
    FORHF :  cpu time    128.2080: real time    129.0225
    FORNL :  cpu time      0.2826: real time      0.2864
    FORCOR:  cpu time      1.7724: real time      1.7813
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.659E-06 0.882E-06 0.121E+03   -.949E-13 -.565E-13 -.120E+03   0.646E-06 -.109E-05 -.149E+01
   -.664E-06 0.691E-06 0.249E-01   0.137E-12 0.835E-13 -.782E-02   0.359E-06 -.813E-06 -.431E-02
   0.915E-06 -.786E-06 -.121E+03   -.472E-13 -.275E-13 0.120E+03   -.784E-06 0.737E-06 0.149E+01
 -----------------------------------------------------------------------------------------------
   -.151E-05 0.214E-06 0.248E-01   -.554E-14 -.486E-15 0.000E+00   0.220E-06 -.117E-05 -.120E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.001264
      2.85746      1.64976      2.32387         0.000000      0.000000      0.005007
      0.00000      0.00000      4.64716         0.000001      0.000000     -0.006271
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.023612


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07726720 eV

  energy  without entropy=       -8.07781419  energy(sigma->0) =       -8.07744953
 
 d Force = 0.4227292E-05[ 0.193E-05, 0.653E-05]  d Energy =-0.1922213E-05 0.615E-05
 d Force = 0.1579468E-01[ 0.158E-01, 0.158E-01]  d Ewald  = 0.1579468E-01-0.448E-10


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


    POTLOK:  cpu time      1.7651: real time      1.7743


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.311E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9532
 eigenvalue spectrum of G is  0.9532


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


    WAVPRE:  cpu time      0.0046: real time      0.1280
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.7688: real time      1.7782
    EDDIAG:  cpu time    226.4521: real time    228.0466
    CHARGE:  cpu time      0.1441: real time      0.1451
 writing wavefunctions
     LOOP+:  cpu time   2415.4781: real time   2432.9787


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


    POTLOK:  cpu time      0.5537: real time      0.5578
    SETDIJ:  cpu time      1.2028: real time      1.2076
    TRIAL :  cpu time    226.3441: real time    227.9443
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1442: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time    228.2533: real time    229.8643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3098448E-03  (-0.6301265E-03)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0018597 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36149561
  -Hartree energ DENC   =      -330.39305174
  -exchange      EXHF   =        19.73233626
  -V(xc)+E(xc)   XCENC  =       -50.23289952
  PAW double counting   =     62001.02136865   -61940.44988995
  entropy T*S    EENTRO =         0.00054393
  eigenvalues    EBANDS =       -32.34276213
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07696272 eV

  energy without entropy =       -8.07750665  energy(sigma->0) =       -8.07714403
  exchange ACFDT corr.  =        -0.00175995  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.5513: real time      0.5558
    SETDIJ:  cpu time      1.2175: real time      1.2221
    TRIAL :  cpu time    226.7608: real time    228.3904
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1441: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time    228.6772: real time    230.3171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3067634E-03  ( 0.6560892E-05)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0018597 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36149561
  -Hartree energ DENC   =      -330.39424765
  -exchange      EXHF   =        19.73234922
  -V(xc)+E(xc)   XCENC  =       -50.23289656
  PAW double counting   =     62000.97301035   -61940.40153623
  entropy T*S    EENTRO =         0.00054344
  eigenvalues    EBANDS =       -32.34188437
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726948 eV

  energy without entropy =       -8.07781292  energy(sigma->0) =       -8.07745063
  exchange ACFDT corr.  =        -0.00175968  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5517: real time      0.5557
    SETDIJ:  cpu time      1.2140: real time      1.2192
    TRIAL :  cpu time    227.0175: real time    228.6426
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1442: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time    228.9308: real time    230.5663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8487413E-04  (-0.9274063E-04)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0018598 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36149561
  -Hartree energ DENC   =      -330.39572266
  -exchange      EXHF   =        19.73236633
  -V(xc)+E(xc)   XCENC  =       -50.23289001
  PAW double counting   =     62000.80517185   -61940.23369718
  entropy T*S    EENTRO =         0.00054344
  eigenvalues    EBANDS =       -32.34034820
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07718461 eV

  energy without entropy =       -8.07772805  energy(sigma->0) =       -8.07736575
  exchange ACFDT corr.  =        -0.00175993  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5516: real time      0.5556
    SETDIJ:  cpu time      1.2202: real time      1.2251
    TRIAL :  cpu time    227.2550: real time    228.8827
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1440: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time    229.1743: real time    230.8119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6824642E-04  (-0.6215185E-04)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0018599 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36149561
  -Hartree energ DENC   =      -330.39629772
  -exchange      EXHF   =        19.73237465
  -V(xc)+E(xc)   XCENC  =       -50.23288772
  PAW double counting   =     62000.55543265   -61939.98395687
  entropy T*S    EENTRO =         0.00054351
  eigenvalues    EBANDS =       -32.33985312
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07725286 eV

  energy without entropy =       -8.07779637  energy(sigma->0) =       -8.07743403
  exchange ACFDT corr.  =        -0.00175983  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5518: real time      0.5558
    SETDIJ:  cpu time      1.2205: real time      1.2254
    TRIAL :  cpu time    227.0889: real time    228.7158
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1439: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    229.0084: real time    230.6453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275762E-04  ( 0.4991320E-05)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0018600 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36149561
  -Hartree energ DENC   =      -330.39623319
  -exchange      EXHF   =        19.73237626
  -V(xc)+E(xc)   XCENC  =       -50.23288629
  PAW double counting   =     62000.30763358   -61939.73616137
  entropy T*S    EENTRO =         0.00054358
  eigenvalues    EBANDS =       -32.33992995
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07726561 eV

  energy without entropy =       -8.07780919  energy(sigma->0) =       -8.07744681
  exchange ACFDT corr.  =        -0.00175977  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5520: real time      0.5559
    SETDIJ:  cpu time      1.2199: real time      1.2246
    TRIAL :  cpu time    227.2546: real time    228.8742
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1457: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time    229.1756: real time    230.8050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6027505E-05  (-0.2270722E-04)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0018600 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36149561
  -Hartree energ DENC   =      -330.39593154
  -exchange      EXHF   =        19.73237505
  -V(xc)+E(xc)   XCENC  =       -50.23288649
  PAW double counting   =     62000.05658399   -61939.48509938
  entropy T*S    EENTRO =         0.00054364
  eigenvalues    EBANDS =       -32.34023663
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07725959 eV

  energy without entropy =       -8.07780322  energy(sigma->0) =       -8.07744080
  exchange ACFDT corr.  =        -0.00175975  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5521: real time      0.5562
    SETDIJ:  cpu time      1.2082: real time      1.2130
    TRIAL :  cpu time    226.7365: real time    228.3564
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1436: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    228.6439: real time    230.2739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283926E-04  (-0.2057249E-05)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0018600 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36149561
  -Hartree energ DENC   =      -330.39564016
  -exchange      EXHF   =        19.73237301
  -V(xc)+E(xc)   XCENC  =       -50.23288778
  PAW double counting   =     61999.90248402   -61939.33099827
  entropy T*S    EENTRO =         0.00054364
  eigenvalues    EBANDS =       -32.34053871
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07727242 eV

  energy without entropy =       -8.07781607  energy(sigma->0) =       -8.07745364
  exchange ACFDT corr.  =        -0.00175974  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5517: real time      0.5557
    SETDIJ:  cpu time      1.2072: real time      1.2120
    TRIAL :  cpu time    226.6235: real time    228.2596
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    226.7519: real time    228.3596
    CHARGE:  cpu time      0.1439: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time    455.2816: real time    458.5354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2384404E-05  (-0.1930079E-05)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0018600 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       163.36149561
  -Hartree energ DENC   =      -330.39549877
  -exchange      EXHF   =        19.73237098
  -V(xc)+E(xc)   XCENC  =       -50.23288876
  PAW double counting   =     61999.81205085   -61939.24056302
  entropy T*S    EENTRO =         0.00054364
  eigenvalues    EBANDS =       -32.34067741
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07727004 eV

  energy without entropy =       -8.07781368  energy(sigma->0) =       -8.07745125
  exchange ACFDT corr.  =        -0.00175976  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0009


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2066       2 -71.1271       3 -71.1875
 
 
 
 E-fermi :   1.6967     XC(G=0):  -4.3868     alpha+bet : -7.1006

 Fermi energy:         1.6966824929

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8375      1.00000
      2      -9.7454      1.00000
      3      -6.4393      1.00000
      4      -2.3042      1.00000
      5       2.4434     -0.00000
      6       4.8816     -0.00000
      7       5.2290     -0.00000
      8       9.1545      0.00000
      9       9.4092      0.00000
     10      14.9430      0.00000
     11      14.9435      0.00000
     12      15.0691      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6293      1.00000
      2      -9.5360      1.00000
      3      -6.2267      1.00000
      4      -2.0962      1.00000
      5       2.6213     -0.00000
      6       5.0526     -0.00000
      7       5.3987     -0.00000
      8       9.2940      0.00000
      9       9.5665      0.00000
     10      12.0781      0.00000
     11      13.2811      0.00000
     12      13.5751      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6293      1.00000
      2      -9.5360      1.00000
      3      -6.2267      1.00000
      4      -2.0962      1.00000
      5       2.6213     -0.00000
      6       5.0526     -0.00000
      7       5.3987     -0.00000
      8       9.2940      0.00000
      9       9.5665      0.00000
     10      12.0781      0.00000
     11      13.2811      0.00000
     12      13.5751      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6293      1.00000
      2      -9.5360      1.00000
      3      -6.2267      1.00000
      4      -2.0962      1.00000
      5       2.6213     -0.00000
      6       5.0526     -0.00000
      7       5.3987     -0.00000
      8       9.2940      0.00000
      9       9.5665      0.00000
     10      12.0781      0.00000
     11      13.2811      0.00000
     12      13.5751      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0042      1.00000
      2      -8.9071      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1483     -0.00000
      6       5.5525     -0.00000
      7       5.9002     -0.00000
      8       8.4583      0.00000
      9       9.8413      0.00000
     10       9.9838      0.00000
     11      10.4111      0.00000
     12      11.8376      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0042      1.00000
      2      -8.9071      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1483     -0.00000
      6       5.5525     -0.00000
      7       5.9002     -0.00000
      8       8.4583      0.00000
      9       9.8413      0.00000
     10       9.9838      0.00000
     11      10.4111      0.00000
     12      11.8376      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0042      1.00000
      2      -8.9071      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1483     -0.00000
      6       5.5525     -0.00000
      7       5.9002     -0.00000
      8       8.4583      0.00000
      9       9.8413      0.00000
     10       9.9838      0.00000
     11      10.4111      0.00000
     12      11.8376      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9613      1.00000
      2      -7.8568      1.00000
      3      -4.5224      1.00000
      4      -0.4326      1.00000
      5       3.9037     -0.00000
      6       5.0568     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9347     -0.00000
     10       9.6121      0.00000
     11      10.6501      0.00000
     12      10.6970      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9613      1.00000
      2      -7.8568      1.00000
      3      -4.5224      1.00000
      4      -0.4326      1.00000
      5       3.9037     -0.00000
      6       5.0568     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9347     -0.00000
     10       9.6121      0.00000
     11      10.6501      0.00000
     12      10.6970      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9613      1.00000
      2      -7.8568      1.00000
      3      -4.5224      1.00000
      4      -0.4326      1.00000
      5       3.9037     -0.00000
      6       5.0568     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9347     -0.00000
     10       9.6121      0.00000
     11      10.6501      0.00000
     12      10.6970      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4980      1.00000
      2      -6.3832      1.00000
      3      -3.0424      1.00000
      4       0.7942      1.00000
      5       1.8426      0.03022
      6       3.6646     -0.00000
      7       5.4142     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9732      0.00000
     11       9.8709      0.00000
     12      10.0825      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4980      1.00000
      2      -6.3832      1.00000
      3      -3.0424      1.00000
      4       0.7942      1.00000
      5       1.8426      0.03022
      6       3.6646     -0.00000
      7       5.4142     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9732      0.00000
     11       9.8709      0.00000
     12      10.0825      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4980      1.00000
      2      -6.3832      1.00000
      3      -3.0424      1.00000
      4       0.7942      1.00000
      5       1.8426      0.03022
      6       3.6646     -0.00000
      7       5.4142     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9732      0.00000
     11       9.8709      0.00000
     12      10.0825      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6098      1.00000
      2      -4.4917      1.00000
      3      -1.7699      1.00000
      4      -0.9628      1.00000
      5       0.7362      1.00000
      6       2.9307     -0.00000
      7       3.9593     -0.00000
      8       6.7864     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3700      0.00000
     12      10.2652      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6098      1.00000
      2      -4.4917      1.00000
      3      -1.7699      1.00000
      4      -0.9628      1.00000
      5       0.7362      1.00000
      6       2.9307     -0.00000
      7       3.9593     -0.00000
      8       6.7864     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3700      0.00000
     12      11.0074      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6098      1.00000
      2      -4.4917      1.00000
      3      -1.7699      1.00000
      4      -0.9628      1.00000
      5       0.7362      1.00000
      6       2.9307     -0.00000
      7       3.9593     -0.00000
      8       6.7864     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3700      0.00000
     12      11.0406      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3133      1.00000
      2      -4.2915      1.00000
      3      -2.4963      1.00000
      4      -1.8276      1.00000
      5       1.0994      1.00010
      6       1.5632      0.94804
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7543      0.00000
     10       8.8185      0.00000
     11       9.2022      0.00000
     12      10.9104      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3133      1.00000
      2      -4.2915      1.00000
      3      -2.4963      1.00000
      4      -1.8276      1.00000
      5       1.0994      1.00010
      6       1.5632      0.94804
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7543      0.00000
     10       8.8185      0.00000
     11       9.2022      0.00000
     12      10.9104      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3133      1.00000
      2      -4.2915      1.00000
      3      -2.4963      1.00000
      4      -1.8276      1.00000
      5       1.0994      1.00010
      6       1.5632      0.94804
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7543      0.00000
     10       8.8185      0.00000
     11       9.2022      0.00000
     12      10.9104      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2126      1.00000
      2      -9.1168      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9744     -0.00000
      6       5.3904     -0.00000
      7       5.7355     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5481      0.00000
     11      10.5745      0.00000
     12      11.8323      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2126      1.00000
      2      -9.1168      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9744     -0.00000
      6       5.3904     -0.00000
      7       5.7355     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5481      0.00000
     11      10.5745      0.00000
     12      11.8323      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2126      1.00000
      2      -9.1168      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9744     -0.00000
      6       5.3904     -0.00000
      7       5.7355     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5481      0.00000
     11      10.5745      0.00000
     12      11.8323      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1250      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1250      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1250      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1250      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1250      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1250      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1923      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1924      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1924      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1924      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1923      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1924      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3355      1.00000
      2      -7.2265      1.00000
      3      -3.8849      1.00000
      4       0.1804      1.00000
      5       4.3491     -0.00000
      6       5.3591     -0.00000
      7       5.7942     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3457      0.00000
     11       7.8461      0.00000
     12      10.4059      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3355      1.00000
      2      -7.2265      1.00000
      3      -3.8849      1.00000
      4       0.1804      1.00000
      5       4.3491     -0.00000
      6       5.3591     -0.00000
      7       5.7942     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3457      0.00000
     11       7.8461      0.00000
     12      10.4074      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3355      1.00000
      2      -7.2265      1.00000
      3      -3.8849      1.00000
      4       0.1804      1.00000
      5       4.3491     -0.00000
      6       5.3591     -0.00000
      7       5.7942     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3457      0.00000
     11       7.8461      0.00000
     12      10.4103      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7002      1.00000
      2      -3.6677      1.00000
      3      -1.8971      1.00000
      4      -1.2039      1.00000
      5       1.6613      0.64728
      6       2.0095     -0.02474
      7       3.8354     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7885      0.00000
     12       9.2929      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7002      1.00000
      2      -3.6677      1.00000
      3      -1.8971      1.00000
      4      -1.2039      1.00000
      5       1.6613      0.64728
      6       2.0095     -0.02474
      7       3.8354     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7885      0.00000
     12       9.2929      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7002      1.00000
      2      -3.6677      1.00000
      3      -1.8971      1.00000
      4      -1.2039      1.00000
      5       1.6613      0.64728
      6       2.0095     -0.02474
      7       3.8354     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7885      0.00000
     12       9.2929      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1975      1.00000
      2      -4.0755      1.00000
      3      -0.8325      1.00000
      4       1.1056      1.00012
      5       1.4828      1.03092
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8725     -0.00000
      9       6.5031     -0.00000
     10       6.8666     -0.00000
     11       7.3843      0.00000
     12       9.6179      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1975      1.00000
      2      -4.0755      1.00000
      3      -0.8325      1.00000
      4       1.1056      1.00012
      5       1.4828      1.03092
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8725     -0.00000
      9       6.5031     -0.00000
     10       6.8666     -0.00000
     11       7.3843      0.00000
     12       9.6179      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1975      1.00000
      2      -4.0755      1.00000
      3      -0.8325      1.00000
      4       1.1056      1.00012
      5       1.4828      1.03092
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8725     -0.00000
      9       6.5031     -0.00000
     10       6.8666     -0.00000
     11       7.3843      0.00000
     12       9.6179      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82074
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82074
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8521      1.00000
      2      -1.8520      1.00000
      3      -1.7808      1.00000
      4      -0.3570      1.00000
      5       0.5914      1.00000
      6       0.5986      1.00000
      7       3.7371     -0.00000
      8       3.7450     -0.00000
      9       4.2696     -0.00000
     10       7.2807      0.00000
     11       7.2839      0.00000
     12       7.3585      0.00000
 Fermi energy:         1.6966824929

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8375      1.00000
      2      -9.7454      1.00000
      3      -6.4393      1.00000
      4      -2.3042      1.00000
      5       2.4434     -0.00000
      6       4.8816     -0.00000
      7       5.2290     -0.00000
      8       9.1545      0.00000
      9       9.4092      0.00000
     10      14.9430      0.00000
     11      14.9432      0.00000
     12      15.0691      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6293      1.00000
      2      -9.5360      1.00000
      3      -6.2267      1.00000
      4      -2.0962      1.00000
      5       2.6213     -0.00000
      6       5.0526     -0.00000
      7       5.3987     -0.00000
      8       9.2940      0.00000
      9       9.5665      0.00000
     10      12.0781      0.00000
     11      13.2811      0.00000
     12      13.5751      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6293      1.00000
      2      -9.5360      1.00000
      3      -6.2267      1.00000
      4      -2.0962      1.00000
      5       2.6213     -0.00000
      6       5.0526     -0.00000
      7       5.3987     -0.00000
      8       9.2940      0.00000
      9       9.5665      0.00000
     10      12.0781      0.00000
     11      13.2811      0.00000
     12      13.5751      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.6293      1.00000
      2      -9.5360      1.00000
      3      -6.2267      1.00000
      4      -2.0962      1.00000
      5       2.6213     -0.00000
      6       5.0526     -0.00000
      7       5.3987     -0.00000
      8       9.2940      0.00000
      9       9.5665      0.00000
     10      12.0781      0.00000
     11      13.2811      0.00000
     12      13.5751      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0042      1.00000
      2      -8.9071      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1483     -0.00000
      6       5.5525     -0.00000
      7       5.9002     -0.00000
      8       8.4583      0.00000
      9       9.8413      0.00000
     10       9.9838      0.00000
     11      10.4111      0.00000
     12      11.8376      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0042      1.00000
      2      -8.9071      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1483     -0.00000
      6       5.5525     -0.00000
      7       5.9002     -0.00000
      8       8.4583      0.00000
      9       9.8413      0.00000
     10       9.9838      0.00000
     11      10.4111      0.00000
     12      11.8376      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0042      1.00000
      2      -8.9071      1.00000
      3      -5.5881      1.00000
      4      -1.4702      1.00000
      5       3.1483     -0.00000
      6       5.5525     -0.00000
      7       5.9002     -0.00000
      8       8.4583      0.00000
      9       9.8413      0.00000
     10       9.9838      0.00000
     11      10.4111      0.00000
     12      11.8376      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9613      1.00000
      2      -7.8568      1.00000
      3      -4.5224      1.00000
      4      -0.4326      1.00000
      5       3.9037     -0.00000
      6       5.0568     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9347     -0.00000
     10       9.6121      0.00000
     11      10.6501      0.00000
     12      10.6970      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9613      1.00000
      2      -7.8568      1.00000
      3      -4.5224      1.00000
      4      -0.4326      1.00000
      5       3.9037     -0.00000
      6       5.0568     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9347     -0.00000
     10       9.6121      0.00000
     11      10.6501      0.00000
     12      10.6970      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9613      1.00000
      2      -7.8568      1.00000
      3      -4.5224      1.00000
      4      -0.4326      1.00000
      5       3.9037     -0.00000
      6       5.0568     -0.00000
      7       6.4952     -0.00000
      8       6.8131     -0.00000
      9       6.9347     -0.00000
     10       9.6121      0.00000
     11      10.6501      0.00000
     12      10.6970      0.00000

 k-point    11 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4980      1.00000
      2      -6.3832      1.00000
      3      -3.0424      1.00000
      4       0.7942      1.00000
      5       1.8426      0.03022
      6       3.6646     -0.00000
      7       5.4142     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9732      0.00000
     11       9.8709      0.00000
     12      10.0825      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4980      1.00000
      2      -6.3832      1.00000
      3      -3.0424      1.00000
      4       0.7942      1.00000
      5       1.8426      0.03022
      6       3.6646     -0.00000
      7       5.4142     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9732      0.00000
     11       9.8709      0.00000
     12      10.0825      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4980      1.00000
      2      -6.3832      1.00000
      3      -3.0424      1.00000
      4       0.7942      1.00000
      5       1.8426      0.03022
      6       3.6646     -0.00000
      7       5.4142     -0.00000
      8       6.6829     -0.00000
      9       7.7142      0.00000
     10       7.9732      0.00000
     11       9.8709      0.00000
     12      10.0825      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6098      1.00000
      2      -4.4917      1.00000
      3      -1.7699      1.00000
      4      -0.9628      1.00000
      5       0.7362      1.00000
      6       2.9307     -0.00000
      7       3.9593     -0.00000
      8       6.7864     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3700      0.00000
     12       9.6239      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6098      1.00000
      2      -4.4917      1.00000
      3      -1.7699      1.00000
      4      -0.9628      1.00000
      5       0.7362      1.00000
      6       2.9307     -0.00000
      7       3.9593     -0.00000
      8       6.7864     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3700      0.00000
     12       9.6941      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.6098      1.00000
      2      -4.4917      1.00000
      3      -1.7699      1.00000
      4      -0.9628      1.00000
      5       0.7362      1.00000
      6       2.9307     -0.00000
      7       3.9593     -0.00000
      8       6.7864     -0.00000
      9       7.6316      0.00000
     10       9.1510      0.00000
     11       9.3700      0.00000
     12      10.1936      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3133      1.00000
      2      -4.2915      1.00000
      3      -2.4963      1.00000
      4      -1.8276      1.00000
      5       1.0994      1.00010
      6       1.5632      0.94804
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7543      0.00000
     10       8.8185      0.00000
     11       9.2022      0.00000
     12      10.9104      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3133      1.00000
      2      -4.2915      1.00000
      3      -2.4963      1.00000
      4      -1.8276      1.00000
      5       1.0994      1.00010
      6       1.5632      0.94804
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7543      0.00000
     10       8.8185      0.00000
     11       9.2022      0.00000
     12      10.9104      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3133      1.00000
      2      -4.2915      1.00000
      3      -2.4963      1.00000
      4      -1.8276      1.00000
      5       1.0994      1.00010
      6       1.5632      0.94804
      7       5.0416     -0.00000
      8       5.1032     -0.00000
      9       8.7543      0.00000
     10       8.8185      0.00000
     11       9.2022      0.00000
     12      10.9104      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2126      1.00000
      2      -9.1168      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9744     -0.00000
      6       5.3904     -0.00000
      7       5.7355     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5481      0.00000
     11      10.5745      0.00000
     12      11.8323      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2126      1.00000
      2      -9.1168      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9744     -0.00000
      6       5.3904     -0.00000
      7       5.7355     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5481      0.00000
     11      10.5745      0.00000
     12      11.8323      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2126      1.00000
      2      -9.1168      1.00000
      3      -5.8012      1.00000
      4      -1.6791      1.00000
      5       2.9744     -0.00000
      6       5.3904     -0.00000
      7       5.7355     -0.00000
      8       9.4477      0.00000
      9       9.8050      0.00000
     10      10.5481      0.00000
     11      10.5745      0.00000
     12      11.8323      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -8.2773      1.00000
      3      -4.9488      1.00000
      4      -0.8452      1.00000
      5       3.6567     -0.00000
      6       5.9685     -0.00000
      7       6.3544     -0.00000
      8       7.0708     -0.00000
      9       8.6363      0.00000
     10       8.9465      0.00000
     11      10.3048      0.00000
     12      10.5440      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1261      1.00000
      2      -7.0156      1.00000
      3      -3.6729      1.00000
      4       0.3699      1.00000
      5       3.3321     -0.00000
      6       4.7932     -0.00000
      7       5.4954     -0.00000
      8       7.0797     -0.00000
      9       7.4284      0.00000
     10       7.8320      0.00000
     11       8.5654      0.00000
     12       9.7774      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1248      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7015      0.00000
     12       9.1248      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1248      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1248      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7016      0.00000
     12       9.1248      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4511      1.00000
      2      -5.3314      1.00000
      3      -2.0259      1.00000
      4       0.0934      1.00000
      5       2.0421     -0.01738
      6       2.4432     -0.00000
      7       5.3819     -0.00000
      8       6.1439     -0.00000
      9       7.2130      0.00000
     10       8.5640      0.00000
     11       8.7015      0.00000
     12       9.1248      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1923      0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1924      0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1923      0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1923      0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1923      0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.3514      1.00000
      2      -3.2634      1.00000
      3      -2.8411      1.00000
      4      -0.7825      1.00000
      5       0.4163      1.00000
      6       2.6985     -0.00000
      7       4.1434     -0.00000
      8       6.2494     -0.00000
      9       6.7480     -0.00000
     10       8.1574      0.00000
     11       8.8080      0.00000
     12      10.1924      0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3355      1.00000
      2      -7.2265      1.00000
      3      -3.8849      1.00000
      4       0.1804      1.00000
      5       4.3491     -0.00000
      6       5.3591     -0.00000
      7       5.7942     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3457      0.00000
     11       7.8461      0.00000
     12      10.2271      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3355      1.00000
      2      -7.2265      1.00000
      3      -3.8849      1.00000
      4       0.1804      1.00000
      5       4.3491     -0.00000
      6       5.3591     -0.00000
      7       5.7942     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3457      0.00000
     11       7.8461      0.00000
     12      10.3999      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3355      1.00000
      2      -7.2265      1.00000
      3      -3.8849      1.00000
      4       0.1804      1.00000
      5       4.3491     -0.00000
      6       5.3591     -0.00000
      7       5.7942     -0.00000
      8       6.9957     -0.00000
      9       7.1786      0.00000
     10       7.3457      0.00000
     11       7.8461      0.00000
     12      10.3908      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8722      1.00000
      2      -5.7536      1.00000
      3      -2.4148      1.00000
      4       1.3802      1.02387
      5       2.4036     -0.00000
      6       4.1765     -0.00000
      7       4.4518     -0.00000
      8       5.9059     -0.00000
      9       6.6564     -0.00000
     10       7.4038      0.00000
     11       8.3446      0.00000
     12       8.5098      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9856      1.00000
      2      -3.8671      1.00000
      3      -1.1710      1.00000
      4      -0.3549      1.00000
      5       1.3141      1.01049
      6       3.2374     -0.00000
      7       4.0258     -0.00000
      8       4.6607     -0.00000
      9       6.0735     -0.00000
     10       7.4324      0.00000
     11       8.2662      0.00000
     12       8.9603      0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7002      1.00000
      2      -3.6677      1.00000
      3      -1.8971      1.00000
      4      -1.2039      1.00000
      5       1.6613      0.64729
      6       2.0095     -0.02474
      7       3.8354     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7885      0.00000
     12       9.2929      0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7002      1.00000
      2      -3.6677      1.00000
      3      -1.8971      1.00000
      4      -1.2039      1.00000
      5       1.6613      0.64729
      6       2.0095     -0.02474
      7       3.8354     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7885      0.00000
     12       9.2929      0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7002      1.00000
      2      -3.6677      1.00000
      3      -1.8971      1.00000
      4      -1.2039      1.00000
      5       1.6613      0.64729
      6       2.0095     -0.02474
      7       3.8354     -0.00000
      8       5.4992     -0.00000
      9       5.7074     -0.00000
     10       6.0500     -0.00000
     11       8.7885      0.00000
     12       9.2929      0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1975      1.00000
      2      -4.0755      1.00000
      3      -0.8325      1.00000
      4       1.1056      1.00012
      5       1.4828      1.03092
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8725     -0.00000
      9       6.5031     -0.00000
     10       6.8666     -0.00000
     11       7.3843      0.00000
     12       9.6179      0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1975      1.00000
      2      -4.0755      1.00000
      3      -0.8325      1.00000
      4       1.1056      1.00012
      5       1.4828      1.03092
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8725     -0.00000
      9       6.5031     -0.00000
     10       6.8666     -0.00000
     11       7.3843      0.00000
     12       9.6179      0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1975      1.00000
      2      -4.0755      1.00000
      3      -0.8325      1.00000
      4       1.1056      1.00012
      5       1.4828      1.03092
      6       2.9522     -0.00000
      7       3.5709     -0.00000
      8       3.8725     -0.00000
      9       6.5031     -0.00000
     10       6.8666     -0.00000
     11       7.3843      0.00000
     12       9.6179      0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1045      1.00000
      2      -2.0286      1.00000
      3      -1.6230      1.00000
      4       0.3618      1.00000
      5       0.7572      1.00000
      6       1.6134      0.82075
      7       3.1723     -0.00000
      8       4.1779     -0.00000
      9       5.3355     -0.00000
     10       6.3309     -0.00000
     11       7.4631      0.00000
     12       8.9907      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8521      1.00000
      2      -1.8520      1.00000
      3      -1.7808      1.00000
      4      -0.3570      1.00000
      5       0.5914      1.00000
      6       0.5986      1.00000
      7       3.7370     -0.00000
      8       3.7450     -0.00000
      9       4.2696     -0.00000
     10       7.2807      0.00000
     11       7.2839      0.00000
     12       7.3585      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
  8.112  13.850  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.850  23.639  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.112  13.850   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.850  23.639   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.004   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.008  -0.013   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
116.063 -61.993   0.000   0.043   0.000  -0.000  -0.044  -0.000
-61.993  33.113  -0.000  -0.032  -0.000   0.000   0.025   0.000
  0.000  -0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
  0.043  -0.032  -0.000   1.746  -0.000   0.000  -0.268   0.000
  0.000  -0.000  -0.000  -0.000   2.118   0.000   0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.044   0.025   0.000  -0.268   0.000  -0.000   0.041  -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      0.0011: real time      0.0011
    FORHF :  cpu time    128.1902: real time    128.9926
    FORNL :  cpu time      0.2834: real time      0.2867
    FORCOR:  cpu time      1.7587: real time      1.7676
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.756E-06 0.709E-06 0.121E+03   -.928E-13 -.534E-13 -.120E+03   -.747E-06 -.861E-06 -.148E+01
   -.351E-06 0.730E-06 0.315E-01   0.137E-12 0.807E-13 -.173E-01   0.148E-06 -.826E-06 -.924E-02
   -.344E-06 -.614E-06 -.121E+03   -.502E-13 -.278E-13 0.120E+03   0.536E-06 0.595E-06 0.149E+01
 -----------------------------------------------------------------------------------------------
   -.752E-06 0.411E-06 0.173E-01   -.554E-14 -.486E-15 -.142E-13   -.624E-07 -.109E-05 -.152E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.003629
      2.85746      1.64976      2.32419         0.000000      0.000000     -0.000112
      0.00000      0.00000      4.64708         0.000001      0.000000     -0.003518
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.015721


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.07727004 eV

  energy  without entropy=       -8.07781368  energy(sigma->0) =       -8.07745125
 
 d Force = 0.1176313E-05[ 0.260E-06, 0.209E-05]  d Energy = 0.2837260E-05-0.166E-05
 d Force =-0.1004947E-01[-0.101E-01,-0.100E-01]  d Ewald  =-0.1004947E-01 0.134E-10


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


    POTLOK:  cpu time      1.7618: real time      1.7707


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.598E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1249
 eigenvalue spectrum of G is  1.1249


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   2189.4088: real time   2205.1724
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    53478. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2372. kBytes
   fftplans  :       3398. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       2773. kBytes
   wavefun   :      10740. kBytes
   fock_wrk  :       1742. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    30994.686
                            User time (sec):    29217.196
                          System time (sec):     1777.490
                         Elapsed time (sec):    32548.150
  
                   Maximum memory used (kb):      271012.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       393235
                          Major page faults:          154
                 Voluntary context switches:          993
