 vasp.6.6.1 17Jul2026 (build Oct 12 2026 21:50:18) complex                       
 executed on              LinuxNV date 2026.10.27  19:33:31
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = si-dfpt-hdf5
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = 8
   NSW = 1
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LORBIT = 11
   NBANDS = 16
   NEDOS = 2001
   LH5 = .TRUE.
   LELF = .FALSE.
   NPAR = 1

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      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 Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.8927

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

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

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

 
 
 KPOINTS: Gamma mesh                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   11   11   11

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.016622842  0.016622842  0.016622842     0.090909091 -0.000000000 -0.000000000
     0.016622842 -0.016622842  0.016622842    -0.000000000  0.090909091  0.000000000
     0.016622842  0.016622842 -0.016622842     0.000000000  0.000000000  0.090909091

  Length of vectors
     0.028791607  0.028791607  0.028791607

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     56 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090909  0.000000  0.000000      8.000000
  0.181818  0.000000  0.000000      8.000000
  0.272727  0.000000  0.000000      8.000000
  0.363636  0.000000  0.000000      8.000000
  0.454545  0.000000  0.000000      8.000000
  0.090909  0.090909  0.000000      6.000000
  0.181818  0.090909  0.000000     24.000000
  0.272727  0.090909  0.000000     24.000000
  0.363636  0.090909  0.000000     24.000000
  0.454545  0.090909  0.000000     24.000000
 -0.454545  0.090909  0.000000     24.000000
 -0.363636  0.090909  0.000000     24.000000
 -0.272727  0.090909  0.000000     24.000000
 -0.181818  0.090909  0.000000     24.000000
 -0.090909  0.090909  0.000000     12.000000
  0.181818  0.181818  0.000000      6.000000
  0.272727  0.181818  0.000000     24.000000
  0.363636  0.181818  0.000000     24.000000
  0.454545  0.181818  0.000000     24.000000
 -0.454545  0.181818  0.000000     24.000000
 -0.363636  0.181818  0.000000     24.000000
 -0.272727  0.181818  0.000000     24.000000
 -0.181818  0.181818  0.000000     12.000000
  0.272727  0.272727  0.000000      6.000000
  0.363636  0.272727  0.000000     24.000000
  0.454545  0.272727  0.000000     24.000000
 -0.454545  0.272727  0.000000     24.000000
 -0.363636  0.272727  0.000000     24.000000
 -0.272727  0.272727  0.000000     12.000000
  0.363636  0.363636  0.000000      6.000000
  0.454545  0.363636  0.000000     24.000000
 -0.454545  0.363636  0.000000     24.000000
 -0.363636  0.363636  0.000000     12.000000
  0.454545  0.454545  0.000000      6.000000
 -0.454545  0.454545  0.000000     12.000000
  0.272727  0.181818  0.090909     24.000000
  0.363636  0.181818  0.090909     48.000000
  0.454545  0.181818  0.090909     48.000000
 -0.454545  0.181818  0.090909     48.000000
  0.363636  0.272727  0.090909     24.000000
  0.454545  0.272727  0.090909     48.000000
 -0.454545  0.272727  0.090909     48.000000
 -0.363636  0.272727  0.090909     48.000000
 -0.272727  0.272727  0.090909     48.000000
 -0.181818  0.272727  0.090909     24.000000
  0.454545  0.363636  0.090909     24.000000
 -0.454545  0.363636  0.090909     48.000000
 -0.363636  0.363636  0.090909     48.000000
 -0.272727  0.363636  0.090909     24.000000
 -0.454545  0.454545  0.090909     24.000000
 -0.363636  0.454545  0.090909     24.000000
 -0.454545  0.363636  0.181818     24.000000
 -0.363636  0.363636  0.181818     48.000000
 -0.363636  0.454545  0.181818     24.000000
 -0.272727  0.454545  0.181818     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.016623  0.016623  0.016623      8.000000
 -0.033246  0.033246  0.033246      8.000000
 -0.049869  0.049869  0.049869      8.000000
 -0.066491  0.066491  0.066491      8.000000
 -0.083114  0.083114  0.083114      8.000000
  0.000000  0.000000  0.033246      6.000000
 -0.016623  0.016623  0.049869     24.000000
 -0.033246  0.033246  0.066491     24.000000
 -0.049869  0.049869  0.083114     24.000000
 -0.066491  0.066491  0.099737     24.000000
  0.099737 -0.099737 -0.066491     24.000000
  0.083114 -0.083114 -0.049869     24.000000
  0.066491 -0.066491 -0.033246     24.000000
  0.049869 -0.049869 -0.016623     24.000000
  0.033246 -0.033246  0.000000     12.000000
  0.000000  0.000000  0.066491      6.000000
 -0.016623  0.016623  0.083114     24.000000
 -0.033246  0.033246  0.099737     24.000000
 -0.049869  0.049869  0.116360     24.000000
  0.116360 -0.116360 -0.049869     24.000000
  0.099737 -0.099737 -0.033246     24.000000
  0.083114 -0.083114 -0.016623     24.000000
  0.066491 -0.066491  0.000000     12.000000
  0.000000  0.000000  0.099737      6.000000
 -0.016623  0.016623  0.116360     24.000000
 -0.033246  0.033246  0.132983     24.000000
  0.132983 -0.132983 -0.033246     24.000000
  0.116360 -0.116360 -0.016623     24.000000
  0.099737 -0.099737  0.000000     12.000000
  0.000000  0.000000  0.132983      6.000000
 -0.016623  0.016623  0.149606     24.000000
  0.149606 -0.149606 -0.016623     24.000000
  0.132983 -0.132983  0.000000     12.000000
  0.000000  0.000000  0.166228      6.000000
  0.166228 -0.166228  0.000000     12.000000
  0.000000  0.033246  0.066491     24.000000
 -0.016623  0.049869  0.083114     48.000000
 -0.033246  0.066491  0.099737     48.000000
  0.132983 -0.099737 -0.066491     48.000000
  0.000000  0.033246  0.099737     24.000000
 -0.016623  0.049869  0.116360     48.000000
  0.149606 -0.116360 -0.049869     48.000000
  0.132983 -0.099737 -0.033246     48.000000
  0.116360 -0.083114 -0.016623     48.000000
  0.099737 -0.066491  0.000000     24.000000
  0.000000  0.033246  0.132983     24.000000
  0.166228 -0.132983 -0.033246     48.000000
  0.149606 -0.116360 -0.016623     48.000000
  0.132983 -0.099737  0.000000     24.000000
  0.182851 -0.149606 -0.016623     24.000000
  0.166228 -0.132983 -0.000000     24.000000
  0.182851 -0.116360 -0.049869     24.000000
  0.166228 -0.099737 -0.033246     48.000000
  0.182851 -0.116360 -0.016623     24.000000
  0.166228 -0.099737  0.000000     24.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found   1331 k-points in 1st BZ
 the following   1331 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00075131   1 t-inv F
  0.090909  0.000000  0.000000    0.00075131   2 t-inv F
  0.181818  0.000000  0.000000    0.00075131   3 t-inv F
  0.272727  0.000000  0.000000    0.00075131   4 t-inv F
  0.363636  0.000000  0.000000    0.00075131   5 t-inv F
  0.454545  0.000000  0.000000    0.00075131   6 t-inv F
  0.090909  0.090909  0.000000    0.00075131   7 t-inv F
  0.181818  0.090909  0.000000    0.00075131   8 t-inv F
  0.272727  0.090909  0.000000    0.00075131   9 t-inv F
  0.363636  0.090909  0.000000    0.00075131  10 t-inv F
  0.454545  0.090909  0.000000    0.00075131  11 t-inv F
 -0.454545  0.090909  0.000000    0.00075131  12 t-inv F
 -0.363636  0.090909  0.000000    0.00075131  13 t-inv F
 -0.272727  0.090909  0.000000    0.00075131  14 t-inv F
 -0.181818  0.090909  0.000000    0.00075131  15 t-inv F
 -0.090909  0.090909  0.000000    0.00075131  16 t-inv F
  0.181818  0.181818  0.000000    0.00075131  17 t-inv F
  0.272727  0.181818  0.000000    0.00075131  18 t-inv F
  0.363636  0.181818  0.000000    0.00075131  19 t-inv F
  0.454545  0.181818  0.000000    0.00075131  20 t-inv F
 -0.454545  0.181818  0.000000    0.00075131  21 t-inv F
 -0.363636  0.181818  0.000000    0.00075131  22 t-inv F
 -0.272727  0.181818  0.000000    0.00075131  23 t-inv F
 -0.181818  0.181818  0.000000    0.00075131  24 t-inv F
  0.272727  0.272727  0.000000    0.00075131  25 t-inv F
  0.363636  0.272727  0.000000    0.00075131  26 t-inv F
  0.454545  0.272727  0.000000    0.00075131  27 t-inv F
 -0.454545  0.272727  0.000000    0.00075131  28 t-inv F
 -0.363636  0.272727  0.000000    0.00075131  29 t-inv F
 -0.272727  0.272727  0.000000    0.00075131  30 t-inv F
  0.363636  0.363636  0.000000    0.00075131  31 t-inv F
  0.454545  0.363636  0.000000    0.00075131  32 t-inv F
 -0.454545  0.363636  0.000000    0.00075131  33 t-inv F
 -0.363636  0.363636  0.000000    0.00075131  34 t-inv F
  0.454545  0.454545  0.000000    0.00075131  35 t-inv F
 -0.454545  0.454545  0.000000    0.00075131  36 t-inv F
  0.272727  0.181818  0.090909    0.00075131  37 t-inv F
  0.363636  0.181818  0.090909    0.00075131  38 t-inv F
  0.454545  0.181818  0.090909    0.00075131  39 t-inv F
 -0.454545  0.181818  0.090909    0.00075131  40 t-inv F
  0.363636  0.272727  0.090909    0.00075131  41 t-inv F
  0.454545  0.272727  0.090909    0.00075131  42 t-inv F
 -0.454545  0.272727  0.090909    0.00075131  43 t-inv F
 -0.363636  0.272727  0.090909    0.00075131  44 t-inv F
 -0.272727  0.272727  0.090909    0.00075131  45 t-inv F
 -0.181818  0.272727  0.090909    0.00075131  46 t-inv F
  0.454545  0.363636  0.090909    0.00075131  47 t-inv F
 -0.454545  0.363636  0.090909    0.00075131  48 t-inv F
 -0.363636  0.363636  0.090909    0.00075131  49 t-inv F
 -0.272727  0.363636  0.090909    0.00075131  50 t-inv F
 -0.454545  0.454545  0.090909    0.00075131  51 t-inv F
 -0.363636  0.454545  0.090909    0.00075131  52 t-inv F
 -0.454545  0.363636  0.181818    0.00075131  53 t-inv F
 -0.363636  0.363636  0.181818    0.00075131  54 t-inv F
 -0.363636  0.454545  0.181818    0.00075131  55 t-inv F
 -0.272727  0.454545  0.181818    0.00075131  56 t-inv F
  0.000000  0.090909  0.000000    0.00075131   2 t-inv F
  0.000000  0.000000  0.090909    0.00075131   2 t-inv F
 -0.090909 -0.090909 -0.090909    0.00075131   2 t-inv F
 -0.090909 -0.000000 -0.000000    0.00075131   2 t-inv F
 -0.000000 -0.090909 -0.000000    0.00075131   2 t-inv F
 -0.000000 -0.000000 -0.090909    0.00075131   2 t-inv F
  0.090909  0.090909  0.090909    0.00075131   2 t-inv F
  0.000000  0.181818  0.000000    0.00075131   3 t-inv F
  0.000000  0.000000  0.181818    0.00075131   3 t-inv F
 -0.181818 -0.181818 -0.181818    0.00075131   3 t-inv F
 -0.181818 -0.000000 -0.000000    0.00075131   3 t-inv F
 -0.000000 -0.181818 -0.000000    0.00075131   3 t-inv F
 -0.000000 -0.000000 -0.181818    0.00075131   3 t-inv F
  0.181818  0.181818  0.181818    0.00075131   3 t-inv F
  0.000000  0.272727  0.000000    0.00075131   4 t-inv F
  0.000000  0.000000  0.272727    0.00075131   4 t-inv F
 -0.272727 -0.272727 -0.272727    0.00075131   4 t-inv F
 -0.272727 -0.000000 -0.000000    0.00075131   4 t-inv F
 -0.000000 -0.272727 -0.000000    0.00075131   4 t-inv F
 -0.000000 -0.000000 -0.272727    0.00075131   4 t-inv F
  0.272727  0.272727  0.272727    0.00075131   4 t-inv F
  0.000000  0.363636  0.000000    0.00075131   5 t-inv F
  0.000000  0.000000  0.363636    0.00075131   5 t-inv F
 -0.363636 -0.363636 -0.363636    0.00075131   5 t-inv F
 -0.363636 -0.000000 -0.000000    0.00075131   5 t-inv F
 -0.000000 -0.363636 -0.000000    0.00075131   5 t-inv F
 -0.000000 -0.000000 -0.363636    0.00075131   5 t-inv F
  0.363636  0.363636  0.363636    0.00075131   5 t-inv F
  0.000000  0.454545  0.000000    0.00075131   6 t-inv F
  0.000000  0.000000  0.454545    0.00075131   6 t-inv F
 -0.454545 -0.454545 -0.454545    0.00075131   6 t-inv F
 -0.454545 -0.000000 -0.000000    0.00075131   6 t-inv F
 -0.000000 -0.454545 -0.000000    0.00075131   6 t-inv F
 -0.000000 -0.000000 -0.454545    0.00075131   6 t-inv F
  0.454545  0.454545  0.454545    0.00075131   6 t-inv F
  0.000000  0.090909  0.090909    0.00075131   7 t-inv F
  0.090909  0.000000  0.090909    0.00075131   7 t-inv F
 -0.090909 -0.090909  0.000000    0.00075131   7 t-inv F
 -0.090909  0.000000 -0.090909    0.00075131   7 t-inv F
  0.000000 -0.090909 -0.090909    0.00075131   7 t-inv F
  0.000000  0.181818  0.090909    0.00075131   8 t-inv F
  0.090909  0.000000  0.181818    0.00075131   8 t-inv F
 -0.090909 -0.090909  0.090909    0.00075131   8 t-inv F
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  0.636364  0.363636  0.272727    0.00075131  50 t-inv F
 -0.363636  0.272727 -0.090909    0.00075131  50 t-inv F
 -0.272727 -0.636364 -0.363636    0.00075131  50 t-inv F
 -0.363636 -0.090909  0.272727    0.00075131  50 t-inv F
 -0.272727 -0.363636 -0.636364    0.00075131  50 t-inv F
  0.636364  0.272727  0.363636    0.00075131  50 t-inv F
 -0.272727  0.090909  0.363636    0.00075131  50 t-inv F
  0.363636 -0.272727  0.090909    0.00075131  50 t-inv F
  0.090909  0.363636 -0.272727    0.00075131  50 t-inv F
  0.090909 -0.454545  0.454545    0.00075131  51 t-inv F
  0.454545  0.090909 -0.454545    0.00075131  51 t-inv F
 -0.454545 -0.363636 -0.909091    0.00075131  51 t-inv F
  0.454545  0.909091  0.545455    0.00075131  51 t-inv F
 -0.090909 -0.545455  0.363636    0.00075131  51 t-inv F
  0.363636 -0.545455 -0.090909    0.00075131  51 t-inv F
 -0.909091 -0.363636 -0.454545    0.00075131  51 t-inv F
  0.545455  0.909091  0.454545    0.00075131  51 t-inv F
  0.545455  0.454545  0.909091    0.00075131  51 t-inv F
  0.363636 -0.090909 -0.545455    0.00075131  51 t-inv F
 -0.909091 -0.454545 -0.363636    0.00075131  51 t-inv F
 -0.090909  0.363636 -0.545455    0.00075131  51 t-inv F
 -0.454545 -0.909091 -0.363636    0.00075131  51 t-inv F
  0.454545  0.545455  0.909091    0.00075131  51 t-inv F
  0.909091  0.545455  0.454545    0.00075131  51 t-inv F
 -0.545455  0.363636 -0.090909    0.00075131  51 t-inv F
 -0.363636 -0.909091 -0.454545    0.00075131  51 t-inv F
 -0.545455 -0.090909  0.363636    0.00075131  51 t-inv F
 -0.363636 -0.454545 -0.909091    0.00075131  51 t-inv F
  0.909091  0.454545  0.545455    0.00075131  51 t-inv F
 -0.454545  0.090909  0.454545    0.00075131  51 t-inv F
  0.454545 -0.454545  0.090909    0.00075131  51 t-inv F
  0.090909  0.454545 -0.454545    0.00075131  51 t-inv F
  0.090909 -0.363636  0.454545    0.00075131  52 t-inv F
  0.454545  0.090909 -0.363636    0.00075131  52 t-inv F
 -0.454545 -0.363636 -0.818182    0.00075131  52 t-inv F
  0.363636  0.818182  0.454545    0.00075131  52 t-inv F
 -0.090909 -0.454545  0.363636    0.00075131  52 t-inv F
  0.363636 -0.454545 -0.090909    0.00075131  52 t-inv F
 -0.818182 -0.363636 -0.454545    0.00075131  52 t-inv F
  0.454545  0.818182  0.363636    0.00075131  52 t-inv F
  0.454545  0.363636  0.818182    0.00075131  52 t-inv F
  0.363636 -0.090909 -0.454545    0.00075131  52 t-inv F
 -0.818182 -0.454545 -0.363636    0.00075131  52 t-inv F
 -0.090909  0.363636 -0.454545    0.00075131  52 t-inv F
 -0.454545 -0.818182 -0.363636    0.00075131  52 t-inv F
  0.363636  0.454545  0.818182    0.00075131  52 t-inv F
  0.818182  0.454545  0.363636    0.00075131  52 t-inv F
 -0.454545  0.363636 -0.090909    0.00075131  52 t-inv F
 -0.363636 -0.818182 -0.454545    0.00075131  52 t-inv F
 -0.454545 -0.090909  0.363636    0.00075131  52 t-inv F
 -0.363636 -0.454545 -0.818182    0.00075131  52 t-inv F
  0.818182  0.363636  0.454545    0.00075131  52 t-inv F
 -0.363636  0.090909  0.454545    0.00075131  52 t-inv F
  0.454545 -0.363636  0.090909    0.00075131  52 t-inv F
  0.090909  0.454545 -0.363636    0.00075131  52 t-inv F
  0.181818 -0.454545  0.363636    0.00075131  53 t-inv F
  0.363636  0.181818 -0.454545    0.00075131  53 t-inv F
 -0.363636 -0.181818 -0.818182    0.00075131  53 t-inv F
  0.454545  0.818182  0.636364    0.00075131  53 t-inv F
 -0.181818 -0.636364  0.181818    0.00075131  53 t-inv F
  0.181818 -0.636364 -0.181818    0.00075131  53 t-inv F
 -0.818182 -0.181818 -0.363636    0.00075131  53 t-inv F
  0.636364  0.818182  0.454545    0.00075131  53 t-inv F
  0.636364  0.454545  0.818182    0.00075131  53 t-inv F
  0.181818 -0.181818 -0.636364    0.00075131  53 t-inv F
 -0.818182 -0.363636 -0.181818    0.00075131  53 t-inv F
 -0.181818  0.181818 -0.636364    0.00075131  53 t-inv F
 -0.363636 -0.818182 -0.181818    0.00075131  53 t-inv F
  0.454545  0.636364  0.818182    0.00075131  53 t-inv F
  0.818182  0.636364  0.454545    0.00075131  53 t-inv F
 -0.636364  0.181818 -0.181818    0.00075131  53 t-inv F
 -0.181818 -0.818182 -0.363636    0.00075131  53 t-inv F
 -0.636364 -0.181818  0.181818    0.00075131  53 t-inv F
 -0.181818 -0.363636 -0.818182    0.00075131  53 t-inv F
  0.818182  0.454545  0.636364    0.00075131  53 t-inv F
 -0.454545  0.181818  0.363636    0.00075131  53 t-inv F
  0.363636 -0.454545  0.181818    0.00075131  53 t-inv F
  0.181818  0.363636 -0.454545    0.00075131  53 t-inv F
  0.181818 -0.363636  0.363636    0.00075131  54 t-inv F
  0.363636  0.181818 -0.363636    0.00075131  54 t-inv F
 -0.363636 -0.181818 -0.727273    0.00075131  54 t-inv F
  0.363636  0.727273  0.545455    0.00075131  54 t-inv F
 -0.181818 -0.545455  0.181818    0.00075131  54 t-inv F
  0.181818 -0.545455 -0.181818    0.00075131  54 t-inv F
 -0.727273 -0.181818 -0.363636    0.00075131  54 t-inv F
  0.545455  0.727273  0.363636    0.00075131  54 t-inv F
  0.545455  0.363636  0.727273    0.00075131  54 t-inv F
  0.181818 -0.181818 -0.545455    0.00075131  54 t-inv F
 -0.727273 -0.363636 -0.181818    0.00075131  54 t-inv F
 -0.181818  0.181818 -0.545455    0.00075131  54 t-inv F
 -0.363636 -0.727273 -0.181818    0.00075131  54 t-inv F
  0.363636  0.545455  0.727273    0.00075131  54 t-inv F
  0.727273  0.545455  0.363636    0.00075131  54 t-inv F
 -0.545455  0.181818 -0.181818    0.00075131  54 t-inv F
 -0.181818 -0.727273 -0.363636    0.00075131  54 t-inv F
 -0.545455 -0.181818  0.181818    0.00075131  54 t-inv F
 -0.181818 -0.363636 -0.727273    0.00075131  54 t-inv F
  0.727273  0.363636  0.545455    0.00075131  54 t-inv F
 -0.363636  0.181818  0.363636    0.00075131  54 t-inv F
  0.363636 -0.363636  0.181818    0.00075131  54 t-inv F
  0.181818  0.363636 -0.363636    0.00075131  54 t-inv F
  0.363636 -0.363636 -0.181818    0.00075131  54 t-inv F
 -0.181818  0.363636 -0.363636    0.00075131  54 t-inv F
 -0.363636 -0.181818  0.363636    0.00075131  54 t-inv F
  0.363636  0.181818  0.727273    0.00075131  54 t-inv F
 -0.363636 -0.727273 -0.545455    0.00075131  54 t-inv F
  0.181818  0.545455 -0.181818    0.00075131  54 t-inv F
 -0.181818  0.545455  0.181818    0.00075131  54 t-inv F
  0.727273  0.181818  0.363636    0.00075131  54 t-inv F
 -0.545455 -0.727273 -0.363636    0.00075131  54 t-inv F
 -0.545455 -0.363636 -0.727273    0.00075131  54 t-inv F
 -0.181818  0.181818  0.545455    0.00075131  54 t-inv F
  0.727273  0.363636  0.181818    0.00075131  54 t-inv F
  0.181818 -0.181818  0.545455    0.00075131  54 t-inv F
  0.363636  0.727273  0.181818    0.00075131  54 t-inv F
 -0.363636 -0.545455 -0.727273    0.00075131  54 t-inv F
 -0.727273 -0.545455 -0.363636    0.00075131  54 t-inv F
  0.545455 -0.181818  0.181818    0.00075131  54 t-inv F
  0.181818  0.727273  0.363636    0.00075131  54 t-inv F
  0.545455  0.181818 -0.181818    0.00075131  54 t-inv F
  0.181818  0.363636  0.727273    0.00075131  54 t-inv F
 -0.727273 -0.363636 -0.545455    0.00075131  54 t-inv F
  0.363636 -0.181818 -0.363636    0.00075131  54 t-inv F
 -0.363636  0.363636 -0.181818    0.00075131  54 t-inv F
 -0.181818 -0.363636  0.363636    0.00075131  54 t-inv F
  0.181818 -0.363636  0.454545    0.00075131  55 t-inv F
  0.454545  0.181818 -0.363636    0.00075131  55 t-inv F
 -0.454545 -0.272727 -0.818182    0.00075131  55 t-inv F
  0.363636  0.818182  0.545455    0.00075131  55 t-inv F
 -0.181818 -0.545455  0.272727    0.00075131  55 t-inv F
  0.272727 -0.545455 -0.181818    0.00075131  55 t-inv F
 -0.818182 -0.272727 -0.454545    0.00075131  55 t-inv F
  0.545455  0.818182  0.363636    0.00075131  55 t-inv F
  0.545455  0.363636  0.818182    0.00075131  55 t-inv F
  0.272727 -0.181818 -0.545455    0.00075131  55 t-inv F
 -0.818182 -0.454545 -0.272727    0.00075131  55 t-inv F
 -0.181818  0.272727 -0.545455    0.00075131  55 t-inv F
 -0.454545 -0.818182 -0.272727    0.00075131  55 t-inv F
  0.363636  0.545455  0.818182    0.00075131  55 t-inv F
  0.818182  0.545455  0.363636    0.00075131  55 t-inv F
 -0.545455  0.272727 -0.181818    0.00075131  55 t-inv F
 -0.272727 -0.818182 -0.454545    0.00075131  55 t-inv F
 -0.545455 -0.181818  0.272727    0.00075131  55 t-inv F
 -0.272727 -0.454545 -0.818182    0.00075131  55 t-inv F
  0.818182  0.363636  0.545455    0.00075131  55 t-inv F
 -0.363636  0.181818  0.454545    0.00075131  55 t-inv F
  0.454545 -0.363636  0.181818    0.00075131  55 t-inv F
  0.181818  0.454545 -0.363636    0.00075131  55 t-inv F
  0.181818 -0.272727  0.454545    0.00075131  56 t-inv F
  0.454545  0.181818 -0.272727    0.00075131  56 t-inv F
 -0.454545 -0.272727 -0.727273    0.00075131  56 t-inv F
  0.272727  0.727273  0.454545    0.00075131  56 t-inv F
 -0.181818 -0.454545  0.272727    0.00075131  56 t-inv F
  0.272727 -0.454545 -0.181818    0.00075131  56 t-inv F
 -0.727273 -0.272727 -0.454545    0.00075131  56 t-inv F
  0.454545  0.727273  0.272727    0.00075131  56 t-inv F
  0.454545  0.272727  0.727273    0.00075131  56 t-inv F
  0.272727 -0.181818 -0.454545    0.00075131  56 t-inv F
 -0.727273 -0.454545 -0.272727    0.00075131  56 t-inv F
 -0.181818  0.272727 -0.454545    0.00075131  56 t-inv F
 -0.454545 -0.727273 -0.272727    0.00075131  56 t-inv F
  0.272727  0.454545  0.727273    0.00075131  56 t-inv F
  0.727273  0.454545  0.272727    0.00075131  56 t-inv F
 -0.454545  0.272727 -0.181818    0.00075131  56 t-inv F
 -0.272727 -0.727273 -0.454545    0.00075131  56 t-inv F
 -0.454545 -0.181818  0.272727    0.00075131  56 t-inv F
 -0.272727 -0.454545 -0.727273    0.00075131  56 t-inv F
  0.727273  0.272727  0.454545    0.00075131  56 t-inv F
 -0.272727  0.181818  0.454545    0.00075131  56 t-inv F
  0.454545 -0.272727  0.181818    0.00075131  56 t-inv F
  0.181818  0.454545 -0.272727    0.00075131  56 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =     56   k-points in BZ     NKDIM =     56   number of bands    NBANDS=     16
   number of dos      NEDOS =   2001   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22273
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.90, 12.90, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.79, 25.79, 25.79 a.u.

 SYSTEM =  si-dfpt-hdf5                            
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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  =  550.0 eV  40.42 Ry    6.36 a.u.   7.39  7.39  7.39*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      8    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      2    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=  -0.342E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.45       137.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950363  1.795925 12.288640  0.903190
  Thomas-Fermi vector in A             =   2.078733
 
 Write flags
   LH5          =      T    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 linear response using symmetry
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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            12
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.001
  -0.01662284  0.01662284  0.01662284       0.006
  -0.03324568  0.03324568  0.03324568       0.006
  -0.04986853  0.04986853  0.04986853       0.006
  -0.06649137  0.06649137  0.06649137       0.006
  -0.08311421  0.08311421  0.08311421       0.006
   0.00000000  0.00000000  0.03324568       0.005
  -0.01662284  0.01662284  0.04986853       0.018
  -0.03324568  0.03324568  0.06649137       0.018
  -0.04986853  0.04986853  0.08311421       0.018
  -0.06649137  0.06649137  0.09973705       0.018
   0.09973705 -0.09973705 -0.06649137       0.018
   0.08311421 -0.08311421 -0.04986853       0.018
   0.06649137 -0.06649137 -0.03324568       0.018
   0.04986853 -0.04986853 -0.01662284       0.018
   0.03324568 -0.03324568  0.00000000       0.009
   0.00000000  0.00000000  0.06649137       0.005
  -0.01662284  0.01662284  0.08311421       0.018
  -0.03324568  0.03324568  0.09973705       0.018
  -0.04986853  0.04986853  0.11635989       0.018
   0.11635989 -0.11635989 -0.04986853       0.018
   0.09973705 -0.09973705 -0.03324568       0.018
   0.08311421 -0.08311421 -0.01662284       0.018
   0.06649137 -0.06649137  0.00000000       0.009
   0.00000000  0.00000000  0.09973705       0.005
  -0.01662284  0.01662284  0.11635989       0.018
  -0.03324568  0.03324568  0.13298274       0.018
   0.13298274 -0.13298274 -0.03324568       0.018
   0.11635989 -0.11635989 -0.01662284       0.018
   0.09973705 -0.09973705  0.00000000       0.009
   0.00000000  0.00000000  0.13298274       0.005
  -0.01662284  0.01662284  0.14960558       0.018
   0.14960558 -0.14960558 -0.01662284       0.018
   0.13298274 -0.13298274  0.00000000       0.009
   0.00000000  0.00000000  0.16622842       0.005
   0.16622842 -0.16622842  0.00000000       0.009
   0.00000000  0.03324568  0.06649137       0.018
  -0.01662284  0.04986853  0.08311421       0.036
  -0.03324568  0.06649137  0.09973705       0.036
   0.13298274 -0.09973705 -0.06649137       0.036
   0.00000000  0.03324568  0.09973705       0.018
  -0.01662284  0.04986853  0.11635989       0.036
   0.14960558 -0.11635989 -0.04986853       0.036
   0.13298274 -0.09973705 -0.03324568       0.036
   0.11635989 -0.08311421 -0.01662284       0.036
   0.09973705 -0.06649137  0.00000000       0.018
   0.00000000  0.03324568  0.13298274       0.018
   0.16622842 -0.13298274 -0.03324568       0.036
   0.14960558 -0.11635989 -0.01662284       0.036
   0.13298274 -0.09973705  0.00000000       0.018
   0.18285126 -0.14960558 -0.01662284       0.018
   0.16622842 -0.13298274 -0.00000000       0.018
   0.18285126 -0.11635989 -0.04986853       0.018
   0.16622842 -0.09973705 -0.03324568       0.036
   0.18285126 -0.11635989 -0.01662284       0.018
   0.16622842 -0.09973705  0.00000000       0.018
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.001
   0.09090909  0.00000000  0.00000000       0.006
   0.18181818  0.00000000  0.00000000       0.006
   0.27272727  0.00000000  0.00000000       0.006
   0.36363636  0.00000000  0.00000000       0.006
   0.45454545  0.00000000  0.00000000       0.006
   0.09090909  0.09090909  0.00000000       0.005
   0.18181818  0.09090909  0.00000000       0.018
   0.27272727  0.09090909  0.00000000       0.018
   0.36363636  0.09090909  0.00000000       0.018
   0.45454545  0.09090909  0.00000000       0.018
  -0.45454545  0.09090909  0.00000000       0.018
  -0.36363636  0.09090909  0.00000000       0.018
  -0.27272727  0.09090909  0.00000000       0.018
  -0.18181818  0.09090909  0.00000000       0.018
  -0.09090909  0.09090909  0.00000000       0.009
   0.18181818  0.18181818  0.00000000       0.005
   0.27272727  0.18181818  0.00000000       0.018
   0.36363636  0.18181818  0.00000000       0.018
   0.45454545  0.18181818  0.00000000       0.018
  -0.45454545  0.18181818  0.00000000       0.018
  -0.36363636  0.18181818  0.00000000       0.018
  -0.27272727  0.18181818  0.00000000       0.018
  -0.18181818  0.18181818  0.00000000       0.009
   0.27272727  0.27272727  0.00000000       0.005
   0.36363636  0.27272727  0.00000000       0.018
   0.45454545  0.27272727  0.00000000       0.018
  -0.45454545  0.27272727  0.00000000       0.018
  -0.36363636  0.27272727  0.00000000       0.018
  -0.27272727  0.27272727  0.00000000       0.009
   0.36363636  0.36363636  0.00000000       0.005
   0.45454545  0.36363636  0.00000000       0.018
  -0.45454545  0.36363636  0.00000000       0.018
  -0.36363636  0.36363636  0.00000000       0.009
   0.45454545  0.45454545  0.00000000       0.005
  -0.45454545  0.45454545  0.00000000       0.009
   0.27272727  0.18181818  0.09090909       0.018
   0.36363636  0.18181818  0.09090909       0.036
   0.45454545  0.18181818  0.09090909       0.036
  -0.45454545  0.18181818  0.09090909       0.036
   0.36363636  0.27272727  0.09090909       0.018
   0.45454545  0.27272727  0.09090909       0.036
  -0.45454545  0.27272727  0.09090909       0.036
  -0.36363636  0.27272727  0.09090909       0.036
  -0.27272727  0.27272727  0.09090909       0.036
  -0.18181818  0.27272727  0.09090909       0.018
   0.45454545  0.36363636  0.09090909       0.018
  -0.45454545  0.36363636  0.09090909       0.036
  -0.36363636  0.36363636  0.09090909       0.036
  -0.27272727  0.36363636  0.09090909       0.018
  -0.45454545  0.45454545  0.09090909       0.018
  -0.36363636  0.45454545  0.09090909       0.018
  -0.45454545  0.36363636  0.18181818       0.018
  -0.36363636  0.36363636  0.18181818       0.036
  -0.36363636  0.45454545  0.18181818       0.018
  -0.27272727  0.45454545  0.18181818       0.018
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36723148  1.36723148  1.36723148
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.0909 0.0000 0.0000  plane waves:    1218
 k-point     3 :   0.1818 0.0000 0.0000  plane waves:    1209
 k-point     4 :   0.2727 0.0000 0.0000  plane waves:    1209
 k-point     5 :   0.3636 0.0000 0.0000  plane waves:    1188
 k-point     6 :   0.4545 0.0000 0.0000  plane waves:    1188
 k-point     7 :   0.0909 0.0909 0.0000  plane waves:    1219
 k-point     8 :   0.1818 0.0909 0.0000  plane waves:    1209
 k-point     9 :   0.2727 0.0909 0.0000  plane waves:    1202
 k-point    10 :   0.3636 0.0909 0.0000  plane waves:    1196
 k-point    11 :   0.4545 0.0909 0.0000  plane waves:    1191
 k-point    12 :  -0.4545 0.0909 0.0000  plane waves:    1195
 k-point    13 :  -0.3636 0.0909 0.0000  plane waves:    1194
 k-point    14 :  -0.2727 0.0909 0.0000  plane waves:    1195
 k-point    15 :  -0.1818 0.0909 0.0000  plane waves:    1210
 k-point    16 :  -0.0909 0.0909 0.0000  plane waves:    1213
 k-point    17 :   0.1818 0.1818 0.0000  plane waves:    1203
 k-point    18 :   0.2727 0.1818 0.0000  plane waves:    1208
 k-point    19 :   0.3636 0.1818 0.0000  plane waves:    1205
 k-point    20 :   0.4545 0.1818 0.0000  plane waves:    1198
 k-point    21 :  -0.4545 0.1818 0.0000  plane waves:    1202
 k-point    22 :  -0.3636 0.1818 0.0000  plane waves:    1189
 k-point    23 :  -0.2727 0.1818 0.0000  plane waves:    1190
 k-point    24 :  -0.1818 0.1818 0.0000  plane waves:    1199
 k-point    25 :   0.2727 0.2727 0.0000  plane waves:    1198
 k-point    26 :   0.3636 0.2727 0.0000  plane waves:    1201
 k-point    27 :   0.4545 0.2727 0.0000  plane waves:    1201
 k-point    28 :  -0.4545 0.2727 0.0000  plane waves:    1201
 k-point    29 :  -0.3636 0.2727 0.0000  plane waves:    1192
 k-point    30 :  -0.2727 0.2727 0.0000  plane waves:    1197
 k-point    31 :   0.3636 0.3636 0.0000  plane waves:    1206
 k-point    32 :   0.4545 0.3636 0.0000  plane waves:    1196
 k-point    33 :  -0.4545 0.3636 0.0000  plane waves:    1195
 k-point    34 :  -0.3636 0.3636 0.0000  plane waves:    1192
 k-point    35 :   0.4545 0.4545 0.0000  plane waves:    1190
 k-point    36 :  -0.4545 0.4545 0.0000  plane waves:    1190
 k-point    37 :   0.2727 0.1818 0.0909  plane waves:    1204
 k-point    38 :   0.3636 0.1818 0.0909  plane waves:    1197
 k-point    39 :   0.4545 0.1818 0.0909  plane waves:    1194
 k-point    40 :  -0.4545 0.1818 0.0909  plane waves:    1192
 k-point    41 :   0.3636 0.2727 0.0909  plane waves:    1202
 k-point    42 :   0.4545 0.2727 0.0909  plane waves:    1197
 k-point    43 :  -0.4545 0.2727 0.0909  plane waves:    1196
 k-point    44 :  -0.3636 0.2727 0.0909  plane waves:    1195
 k-point    45 :  -0.2727 0.2727 0.0909  plane waves:    1196
 k-point    46 :  -0.1818 0.2727 0.0909  plane waves:    1203
 k-point    47 :   0.4545 0.3636 0.0909  plane waves:    1197
 k-point    48 :  -0.4545 0.3636 0.0909  plane waves:    1194
 k-point    49 :  -0.3636 0.3636 0.0909  plane waves:    1188
 k-point    50 :  -0.2727 0.3636 0.0909  plane waves:    1189
 k-point    51 :  -0.4545 0.4545 0.0909  plane waves:    1199
 k-point    52 :  -0.3636 0.4545 0.0909  plane waves:    1191
 k-point    53 :  -0.4545 0.3636 0.1818  plane waves:    1196
 k-point    54 :  -0.3636 0.3636 0.1818  plane waves:    1202
 k-point    55 :  -0.3636 0.4545 0.1818  plane waves:    1194
 k-point    56 :  -0.2727 0.4545 0.1818  plane waves:    1193

 maximum and minimum number of plane-waves per node :      1243     1188

 maximum number of plane-waves:      1243
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


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


 total amount of memory used by VASP MPI-rank0    71837. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4494. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      18049. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         21457 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0015: real time      0.0015


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0449: real time      0.0449
    SETDIJ:  cpu time      0.0699: real time      0.0700
     EDDAV:  cpu time      1.3299: real time      1.3290
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4470: real time      1.4463

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6660334E+01  (-0.3062334E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00065276
  eigenvalues    EBANDS =        18.99599451
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.66033393 eV

  energy without entropy =        6.66098669  energy(sigma->0) =        6.66066031


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




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


     EDDAV:  cpu time      1.3258: real time      1.3247
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.3281: real time      1.3270

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1715704E+02  (-0.1640598E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.83830566
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49670215 eV

  energy without entropy =      -10.49670215  energy(sigma->0) =      -10.49670215


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




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


     EDDAV:  cpu time      1.2661: real time      1.2650
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2684: real time      1.2673

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.5179521E+00  (-0.5171515E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.32035356
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01465425 eV

  energy without entropy =      -11.01465425  energy(sigma->0) =      -11.01465425


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




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


     EDDAV:  cpu time      1.2779: real time      1.2767
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2804: real time      1.2792

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.3009599E-02  (-0.3009434E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.31734396
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01766385 eV

  energy without entropy =      -11.01766385  energy(sigma->0) =      -11.01766385


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




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


     EDDAV:  cpu time      1.2455: real time      1.2444
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0892: real time      0.0907
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.3423: real time      1.3427

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.2620921E-04  (-0.2620905E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4696076 magnetization 

 Broyden mixing:
  rms(total) = 0.47482E+00    rms(broyden)= 0.47482E+00
  rms(prec ) = 0.93027E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.31731775
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01769006 eV

  energy without entropy =      -11.01769006  energy(sigma->0) =      -11.01769006


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




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


    POTLOK:  cpu time      0.0073: real time      0.0073
    SETDIJ:  cpu time      0.0661: real time      0.0660
     EDDAV:  cpu time      1.2909: real time      1.2896
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.4517: real time      1.4503

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.1158943E+00  (-0.5238026E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4643097 magnetization 

 Broyden mixing:
  rms(total) = 0.28811E+00    rms(broyden)= 0.28811E+00
  rms(prec ) = 0.55268E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5357
  2.5357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -12.78857349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45573067
  PAW double counting   =       370.97637174     -335.89223924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.76930401
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90179573 eV

  energy without entropy =      -10.90179573  energy(sigma->0) =      -10.90179573


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




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


    POTLOK:  cpu time      0.0063: real time      0.0063
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      1.2430: real time      1.2419
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.4036: real time      1.4025

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.5371860E-01  (-0.1067952E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4575643 magnetization 

 Broyden mixing:
  rms(total) = 0.16287E-01    rms(broyden)= 0.16287E-01
  rms(prec ) = 0.39265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0513
  1.7110  2.3916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.18361066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07160165
  PAW double counting   =       825.90909701     -790.95777030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.96673655
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84807713 eV

  energy without entropy =      -10.84807713  energy(sigma->0) =      -10.84807713


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




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


    POTLOK:  cpu time      0.0064: real time      0.0064
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      1.1721: real time      1.1711
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0800: real time      0.0799
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.3325: real time      1.3314

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.1322631E-02  (-0.5436027E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4582162 magnetization 

 Broyden mixing:
  rms(total) = 0.87349E-02    rms(broyden)= 0.87349E-02
  rms(prec ) = 0.14820E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2242
  2.9706  1.8510  1.8510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.11240122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07183914
  PAW double counting   =       829.47354876     -794.49519588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.86741580
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84939976 eV

  energy without entropy =      -10.84939976  energy(sigma->0) =      -10.84939976


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




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


    POTLOK:  cpu time      0.0062: real time      0.0062
    SETDIJ:  cpu time      0.0661: real time      0.0660
     EDDAV:  cpu time      1.2981: real time      1.2970
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.4592: real time      1.4579

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.2057595E-03  (-0.1597107E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4583337 magnetization 

 Broyden mixing:
  rms(total) = 0.61257E-02    rms(broyden)= 0.61257E-02
  rms(prec ) = 0.72257E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0833
  2.7898  2.3520  2.3520  0.8392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.16657782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06123983
  PAW double counting   =       838.67460363     -803.69366961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.90820620
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84960552 eV

  energy without entropy =      -10.84960552  energy(sigma->0) =      -10.84960552


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




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


    POTLOK:  cpu time      0.0063: real time      0.0063
    SETDIJ:  cpu time      0.0662: real time      0.0661
     EDDAV:  cpu time      1.2115: real time      1.2106
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0803: real time      0.0802
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      1.3724: real time      1.3714

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.2137381E-04  (-0.1241333E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4582974 magnetization 

 Broyden mixing:
  rms(total) = 0.72517E-03    rms(broyden)= 0.72517E-03
  rms(prec ) = 0.14773E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9289
  2.9717  2.5075  2.1171  1.0240  1.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17295381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06134215
  PAW double counting   =       830.87693899     -795.89654434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91520250
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84962690 eV

  energy without entropy =      -10.84962690  energy(sigma->0) =      -10.84962690


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




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


    POTLOK:  cpu time      0.0068: real time      0.0068
    SETDIJ:  cpu time      0.0663: real time      0.0662
     EDDAV:  cpu time      1.2540: real time      1.2530
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0811: real time      0.0810
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.4165: real time      1.4153

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.2442329E-05  (-0.4212139E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4583247 magnetization 

 Broyden mixing:
  rms(total) = 0.52691E-03    rms(broyden)= 0.52691E-03
  rms(prec ) = 0.63945E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2586
  3.3459  3.3459  2.6858  2.2433  1.0227  0.9077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17205906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06131138
  PAW double counting   =       829.95644803     -794.97506309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91328425
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84962934 eV

  energy without entropy =      -10.84962934  energy(sigma->0) =      -10.84962934


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




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


    POTLOK:  cpu time      0.0063: real time      0.0063
    SETDIJ:  cpu time      0.0660: real time      0.0659
     EDDAV:  cpu time      1.1494: real time      1.1484
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2241: real time      1.2231

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.1254001E-06  (-0.4674249E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4583247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17313236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06147664
  PAW double counting   =       829.36429315     -794.38295328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91456775
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84962946 eV

  energy without entropy =      -10.84962946  energy(sigma->0) =      -10.84962946


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4844       2 -83.4844
 
 
 
 E-fermi :   5.8147     XC(G=0):  -9.3269     alpha+bet :-11.7304

 val. band max:        5.6148434758   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2515612295   @ k =   0.4545   0.4545   0.0000
 fundamental gap:      0.6367177537
 Fermi energy:         5.8147199957

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1990      2.00000
      2       5.6148      2.00000
      3       5.6148      2.00000
      4       5.6148      2.00000
      5       8.1718      0.00000
      6       8.1718      0.00000
      7       8.1718      0.00000
      8       8.7475      0.00000
      9      13.3241      0.00000
     10      13.3241      0.00000
     11      13.4922      0.00000
     12      16.7969      0.00000
     13      16.7969      0.00000
     14      16.7969      0.00000
     15      20.8884      0.00000
     16      28.4677      0.00000

 k-point     2 :       0.0909    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0927      2.00000
      2       4.6299      2.00000
      3       5.4510      2.00000
      4       5.4510      2.00000
      5       8.1616      0.00000
      6       8.4134      0.00000
      7       8.4134      0.00000
      8       9.5696      0.00000
      9      13.0213      0.00000
     10      13.0213      0.00000
     11      13.9376      0.00000
     12      16.4333      0.00000
     13      17.4500      0.00000
     14      17.4500      0.00000
     15      21.5842      0.00000
     16      27.3175      0.00000

 k-point     3 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7779      2.00000
      2       2.9698      2.00000
      3       5.1161      2.00000
      4       5.1161      2.00000
      5       7.8400      0.00000
      6       8.8805      0.00000
      7       8.8805      0.00000
      8      11.1659      0.00000
      9      12.6723      0.00000
     10      12.6723      0.00000
     11      14.6763      0.00000
     12      16.2833      0.00000
     13      18.9168      0.00000
     14      18.9168      0.00000
     15      23.0616      0.00000
     16      24.9499      0.00000

 k-point     4 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2714      2.00000
      2       1.3333      2.00000
      3       4.7970      2.00000
      4       4.7970      2.00000
      5       7.4930      0.00000
      6       9.1334      0.00000
      7       9.1334      0.00000
      8      12.7333      0.00000
      9      12.9484      0.00000
     10      12.9484      0.00000
     11      14.4689      0.00000
     12      17.7991      0.00000
     13      20.4152      0.00000
     14      20.4152      0.00000
     15      22.9117      0.00000
     16      22.9119      0.00000

 k-point     5 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6243      2.00000
      2      -0.0992      2.00000
      3       4.5681      2.00000
      4       4.5681      2.00000
      5       7.2335      0.00000
      6       9.0830      0.00000
      7       9.0830      0.00000
      8      13.4580      0.00000
      9      13.9842      0.00000
     10      13.9842      0.00000
     11      14.9575      0.00000
     12      19.4279      0.00000
     13      19.4799      0.00000
     14      19.4799      0.00000
     15      22.0326      0.00000
     16      23.7285      0.00000

 k-point     6 :       0.4545    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0290      2.00000
      2      -1.0945      2.00000
      3       4.4513      2.00000
      4       4.4513      2.00000
      5       7.0984      0.00000
      6       8.9806      0.00000
      7       8.9806      0.00000
      8      13.3417      0.00000
      9      15.4983      0.00000
     10      15.4983      0.00000
     11      16.4012      0.00000
     12      17.5076      0.00000
     13      17.5076      0.00000
     14      18.7240      0.00000
     15      23.6791      0.00000
     16      25.9730      0.00000

 k-point     7 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0571      2.00000
      2       4.7958      2.00000
      3       5.1326      2.00000
      4       5.1326      2.00000
      5       7.8574      0.00000
      6       8.8285      0.00000
      7       8.8285      0.00000
      8       9.4975      0.00000
      9      12.4681      0.00000
     10      13.4819      0.00000
     11      14.0878      0.00000
     12      17.0447      0.00000
     13      17.0447      0.00000
     14      17.3947      0.00000
     15      21.8803      0.00000
     16      26.8767      0.00000

 k-point     8 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.8110      2.00000
      2       3.4560      2.00000
      3       4.7426      2.00000
      4       4.9158      2.00000
      5       7.8901      0.00000
      6       8.8544      0.00000
      7       9.4125      0.00000
      8      10.4816      0.00000
      9      12.2106      0.00000
     10      13.4409      0.00000
     11      14.8939      0.00000
     12      16.6439      0.00000
     13      17.8825      0.00000
     14      18.7770      0.00000
     15      23.1779      0.00000
     16      24.8255      0.00000

 k-point     9 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.3658      2.00000
      2       1.8581      2.00000
      3       4.4280      2.00000
      4       4.5473      2.00000
      5       7.9951      0.00000
      6       8.8618      0.00000
      7       9.7645      0.00000
      8      10.9429      0.00000
      9      13.2544      0.00000
     10      13.6243      0.00000
     11      15.1018      0.00000
     12      17.3619      0.00000
     13      19.3226      0.00000
     14      20.5173      0.00000
     15      22.5391      0.00000
     16      23.0782      0.00000

 k-point    10 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.7558      2.00000
      2       0.3736      2.00000
      3       4.1705      2.00000
      4       4.2430      2.00000
      5       7.8308      0.00000
      6       8.9172      0.00000
      7       9.7056      0.00000
      8      11.7080      0.00000
      9      14.4433      0.00000
     10      14.5178      0.00000
     11      15.0852      0.00000
     12      18.9316      0.00000
     13      19.1858      0.00000
     14      20.6521      0.00000
     15      22.3555      0.00000
     16      22.7049      0.00000

 k-point    11 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1011      2.00000
      2      -0.7973      2.00000
      3       3.8769      2.00000
      4       4.2021      2.00000
      5       7.6869      0.00000
      6       8.8854      0.00000
      7       9.4767      0.00000
      8      12.9363      0.00000
      9      14.3552      0.00000
     10      15.9162      0.00000
     11      16.5989      0.00000
     12      17.2805      0.00000
     13      18.0691      0.00000
     14      20.3434      0.00000
     15      22.8984      0.00000
     16      24.4465      0.00000

 k-point    12 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.8389      2.00000
      2      -1.1894      2.00000
      3       3.7028      2.00000
      4       4.3011      2.00000
      5       7.6578      0.00000
      6       8.9435      0.00000
      7       9.2951      0.00000
      8      13.6451      0.00000
      9      14.8860      0.00000
     10      15.2103      0.00000
     11      16.4811      0.00000
     12      17.8627      0.00000
     13      18.1912      0.00000
     14      18.9964      0.00000
     15      24.2796      0.00000
     16      25.4269      0.00000

 k-point    13 :      -0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.3095      2.00000
      2      -0.4568      2.00000
      3       3.6688      2.00000
      4       4.5243      2.00000
      5       7.7564      0.00000
      6       9.1316      0.00000
      7       9.2164      0.00000
      8      13.3187      0.00000
      9      13.5876      0.00000
     10      14.7456      0.00000
     11      16.7320      0.00000
     12      17.4061      0.00000
     13      19.8417      0.00000
     14      20.0066      0.00000
     15      22.1595      0.00000
     16      23.6291      0.00000

 k-point    14 :      -0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.9748      2.00000
      2       0.8484      2.00000
      3       3.7905      2.00000
      4       4.8431      2.00000
      5       7.9714      0.00000
      6       9.1447      0.00000
      7       9.3373      0.00000
      8      12.2570      0.00000
      9      12.4212      0.00000
     10      14.9166      0.00000
     11      15.0954      0.00000
     12      18.2675      0.00000
     13      19.6067      0.00000
     14      21.4351      0.00000
     15      21.4367      0.00000
     16      23.0920      0.00000

 k-point    15 :      -0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.5361      2.00000
      2       2.3752      2.00000
      3       4.0859      2.00000
      4       5.2018      2.00000
      5       8.2680      0.00000
      6       8.8612      0.00000
      7       9.2066      0.00000
      8      11.3629      0.00000
      9      12.0097      0.00000
     10      13.7465      0.00000
     11      15.2277      0.00000
     12      16.8418      0.00000
     13      18.6300      0.00000
     14      20.4168      0.00000
     15      22.5759      0.00000
     16      23.8468      0.00000

 k-point    16 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.9166      2.00000
      2       3.8268      2.00000
      3       4.6445      2.00000
      4       5.4729      2.00000
      5       8.4642      0.00000
      6       8.5011      0.00000
      7       8.6252      0.00000
      8      10.4608      0.00000
      9      12.3444      0.00000
     10      13.1836      0.00000
     11      14.5755      0.00000
     12      16.6307      0.00000
     13      17.3374      0.00000
     14      18.7484      0.00000
     15      22.5592      0.00000
     16      24.9742      0.00000

 k-point    17 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.6338      2.00000
      2       3.2982      2.00000
      3       4.3166      2.00000
      4       4.3166      2.00000
      5       7.2200      0.00000
      6       9.6882      0.00000
      7      10.1583      0.00000
      8      10.1583      0.00000
      9      12.2873      0.00000
     10      13.9548      0.00000
     11      15.5474      0.00000
     12      17.7684      0.00000
     13      17.7684      0.00000
     14      18.3635      0.00000
     15      24.3000      0.00000
     16      24.4740      0.00000

 k-point    18 :       0.2727    0.1818    0.0000
  band No.  band energies     occupation 
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     13      18.6584      0.00000
     14      19.9229      0.00000
     15      22.4809      0.00000
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 k-point    19 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
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     10      15.1964      0.00000
     11      16.0732      0.00000
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     14      20.5782      0.00000
     15      21.5170      0.00000
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 k-point    20 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
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     10      16.3918      0.00000
     11      17.0207      0.00000
     12      17.1889      0.00000
     13      18.2331      0.00000
     14      21.5885      0.00000
     15      23.1922      0.00000
     16      23.3614      0.00000

 k-point    21 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
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     10      15.0856      0.00000
     11      17.0319      0.00000
     12      18.2868      0.00000
     13      18.9424      0.00000
     14      21.1422      0.00000
     15      24.1592      0.00000
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 k-point    22 :      -0.3636    0.1818    0.0000
  band No.  band energies     occupation 
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     10      14.2052      0.00000
     11      16.9153      0.00000
     12      19.2849      0.00000
     13      20.2554      0.00000
     14      20.4663      0.00000
     15      21.9071      0.00000
     16      24.2368      0.00000

 k-point    23 :      -0.2727    0.1818    0.0000
  band No.  band energies     occupation 
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     10      15.6401      0.00000
     11      17.3318      0.00000
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     13      19.4121      0.00000
     14      21.4368      0.00000
     15      22.1017      0.00000
     16      23.0394      0.00000

 k-point    24 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
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     10      15.4728      0.00000
     11      16.1538      0.00000
     12      17.2110      0.00000
     13      19.2398      0.00000
     14      20.5017      0.00000
     15      21.9742      0.00000
     16      23.9810      0.00000

 k-point    25 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
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     10      14.7413      0.00000
     11      17.3851      0.00000
     12      18.7740      0.00000
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     14      19.5830      0.00000
     15      22.3874      0.00000
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 k-point    26 :       0.3636    0.2727    0.0000
  band No.  band energies     occupation 
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     10      15.4744      0.00000
     11      17.6020      0.00000
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     13      19.3031      0.00000
     14      20.2671      0.00000
     15      21.3346      0.00000
     16      22.2679      0.00000

 k-point    27 :       0.4545    0.2727    0.0000
  band No.  band energies     occupation 
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     10      16.8065      0.00000
     11      17.1858      0.00000
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     13      19.1879      0.00000
     14      21.1040      0.00000
     15      22.2255      0.00000
     16      23.8370      0.00000

 k-point    28 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
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     11      18.6530      0.00000
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     13      19.1671      0.00000
     14      23.0420      0.00000
     15      23.0605      0.00000
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 k-point    29 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
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     14      21.4107      0.00000
     15      22.0354      0.00000
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 k-point    30 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
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     14      22.2095      0.00000
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 k-point    31 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
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 k-point    32 :       0.4545    0.3636    0.0000
  band No.  band energies     occupation 
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     15      21.2219      0.00000
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 k-point    33 :      -0.4545    0.3636    0.0000
  band No.  band energies     occupation 
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 k-point    34 :      -0.3636    0.3636    0.0000
  band No.  band energies     occupation 
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     11      20.2256      0.00000
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 k-point    35 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
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     15      23.2818      0.00000
     16      24.0886      0.00000

 k-point    36 :      -0.4545    0.4545    0.0000
  band No.  band energies     occupation 
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     11      18.6868      0.00000
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     14      19.3624      0.00000
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 k-point    37 :       0.2727    0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.4983      2.00000
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     14      20.0958      0.00000
     15      22.5599      0.00000
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 k-point    38 :       0.3636    0.1818    0.0909
  band No.  band energies     occupation 
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     14      20.7929      0.00000
     15      21.4501      0.00000
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 k-point    39 :       0.4545    0.1818    0.0909
  band No.  band energies     occupation 
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     14      20.7697      0.00000
     15      22.2969      0.00000
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 k-point    40 :      -0.4545    0.1818    0.0909
  band No.  band energies     occupation 
      1      -3.7488      2.00000
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     11      16.6801      0.00000
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     14      20.7550      0.00000
     15      23.1672      0.00000
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 k-point    41 :       0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.8121      2.00000
      2       1.3189      2.00000
      3       3.1162      2.00000
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     15      20.8423      0.00000
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 k-point    42 :       0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.2058      2.00000
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      4       3.5122      2.00000
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 k-point    43 :      -0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.5470      2.00000
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      3       2.1672      2.00000
      4       3.3604      2.00000
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     10      16.2226      0.00000
     11      17.2421      0.00000
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     15      23.2315      0.00000
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 k-point    44 :      -0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.2873      2.00000
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      3       1.9413      2.00000
      4       3.4480      2.00000
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     10      15.5458      0.00000
     11      17.6958      0.00000
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     14      21.5382      0.00000
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 k-point    45 :      -0.2727    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.7818      2.00000
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     10      14.2971      0.00000
     11      17.9266      0.00000
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     15      22.9546      0.00000
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 k-point    46 :      -0.1818    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.4440      2.00000
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     10      15.9792      0.00000
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     14      21.3060      0.00000
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 k-point    47 :       0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.8775      2.00000
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     10      16.7740      0.00000
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 k-point    48 :      -0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.2098      2.00000
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 k-point    49 :      -0.3636    0.3636    0.0909
  band No.  band energies     occupation 
      1      -2.7520      2.00000
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 k-point    50 :      -0.2727    0.3636    0.0909
  band No.  band energies     occupation 
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     10      14.3116      0.00000
     11      19.6803      0.00000
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     14      21.9519      0.00000
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 k-point    51 :      -0.4545    0.4545    0.0909
  band No.  band energies     occupation 
      1      -2.7278      2.00000
      2      -1.4189      2.00000
      3       2.4609      2.00000
      4       2.5810      2.00000
      5       6.9794      0.00000
      6       7.2500      0.00000
      7      13.4307      0.00000
      8      14.8224      0.00000
      9      15.4379      0.00000
     10      16.8568      0.00000
     11      17.5619      0.00000
     12      19.0444      0.00000
     13      19.2278      0.00000
     14      20.8366      0.00000
     15      22.0837      0.00000
     16      23.4425      0.00000

 k-point    52 :      -0.3636    0.4545    0.0909
  band No.  band energies     occupation 
      1      -2.2343      2.00000
      2      -1.8578      2.00000
      3       1.8167      2.00000
      4       2.6518      2.00000
      5       7.2583      0.00000
      6       8.4916      0.00000
      7      12.9837      0.00000
      8      13.2120      0.00000
      9      15.2357      0.00000
     10      15.8724      0.00000
     11      18.4634      0.00000
     12      19.2571      0.00000
     13      20.9649      0.00000
     14      21.6223      0.00000
     15      22.1846      0.00000
     16      22.5915      0.00000

 k-point    53 :      -0.4545    0.3636    0.1818
  band No.  band energies     occupation 
      1      -3.5739      2.00000
      2      -0.4232      2.00000
      3       1.9072      2.00000
      4       3.0579      2.00000
      5       8.6811      0.00000
      6       9.3307      0.00000
      7       9.8678      0.00000
      8      13.2080      0.00000
      9      14.4824      0.00000
     10      15.0428      0.00000
     11      19.0540      0.00000
     12      19.3656      0.00000
     13      19.7020      0.00000
     14      20.1023      0.00000
     15      22.1518      0.00000
     16      23.5000      0.00000

 k-point    54 :      -0.3636    0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.9522      2.00000
      2      -1.1121      2.00000
      3       1.6316      2.00000
      4       2.7447      2.00000
      5       9.0548      0.00000
      6       9.4003      0.00000
      7      10.6575      0.00000
      8      12.5030      0.00000
      9      13.6594      0.00000
     10      16.1698      0.00000
     11      18.0453      0.00000
     12      19.5085      0.00000
     13      20.9310      0.00000
     14      21.7680      0.00000
     15      22.4241      0.00000
     16      23.9814      0.00000

 k-point    55 :      -0.3636    0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.5473      2.00000
      2      -1.4634      2.00000
      3       1.8601      2.00000
      4       2.2364      2.00000
      5       8.6019      0.00000
      6       8.8111      0.00000
      7      11.1643      0.00000
      8      12.7380      0.00000
      9      15.1483      0.00000
     10      16.5908      0.00000
     11      17.9197      0.00000
     12      19.2364      0.00000
     13      21.0837      0.00000
     14      21.8305      0.00000
     15      22.4254      0.00000
     16      23.5832      0.00000

 k-point    56 :      -0.2727    0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.3526      2.00000
      2      -1.6250      2.00000
      3       1.5873      2.00000
      4       2.2720      2.00000
      5       8.9490      0.00000
      6      10.2237      0.00000
      7      10.9350      0.00000
      8      10.9432      0.00000
      9      15.1665      0.00000
     10      16.2454      0.00000
     11      18.2233      0.00000
     12      19.3929      0.00000
     13      21.1587      0.00000
     14      22.1737      0.00000
     15      23.5169      0.00000
     16      23.6693      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
 
 pseudopotential strength for first ion, spin component:            1
 18.437  25.723   0.000   0.000   0.000   0.000   0.000   0.000
 25.723  35.893   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.181  -0.000  -0.000   7.791  -0.000  -0.000
  0.000   0.000  -0.000   4.181  -0.000  -0.000   7.791  -0.000
  0.000   0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.791
  0.000   0.000   7.791  -0.000  -0.000  14.528  -0.000  -0.000
  0.000   0.000  -0.000   7.791  -0.000  -0.000  14.528  -0.000
  0.000   0.000  -0.000  -0.000   7.791  -0.000  -0.000  14.528
 total augmentation occupancy for first ion, spin component:            1
  5.523  -2.061  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -2.061   0.886  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   2.903  -0.000   0.000  -0.649   0.000  -0.000
 -0.000  -0.000  -0.000   2.903   0.000   0.000  -0.649  -0.000
 -0.000  -0.000   0.000  -0.000   2.903  -0.000   0.000  -0.649
 -0.000   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
 -0.000   0.000   0.000  -0.649  -0.000  -0.000   0.153  -0.000
 -0.000   0.000  -0.000  -0.000  -0.649   0.000  -0.000   0.153


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.751   0.928   0.000   1.679
    2        0.751   0.928   0.000   1.679
--------------------------------------------------
tot          1.502   1.856   0.000   3.357
 
    CHARGE:  cpu time      0.0881: real time      0.0880
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.2915: real time      0.2913
    STRESS:  cpu time      0.6567: real time      0.6561
    FORCOR:  cpu time      0.0059: real time      0.0059
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0059: real time      0.0059
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.64560   -75.64560   -75.64560     0.00000     0.00000    -0.00000
  Hartree     5.05781     5.05781     5.05781     0.00000     0.00000     0.00000
  E(xc)     -25.24553   -25.24553   -25.24553     0.00000     0.00000     0.00000
  Local     -29.50767   -29.50767   -29.50767     0.00000     0.00000     0.00000
  n-local    78.43058    79.81926    74.08856     2.18190    -1.27747     0.53551
  augment   -11.64845   -11.64845   -11.64845    -0.00000    -0.00000    -0.00000
  Kinetic    58.41264    55.82130    54.50643     3.57250    -0.67653     1.03434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00369    -0.00369    -0.00369    -0.00000     0.00000    -0.00000
  in kB      -0.14450    -0.14450    -0.14450    -0.00000     0.00000    -0.00000
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.561E-08 0.561E-08 0.805E-08   -.863E-15 0.716E-15 -.109E-14   -.625E-16 -.278E-16 -.243E-16   0.138E-08 0.138E-08 0.138E-08
   -.561E-08 -.561E-08 -.805E-08   0.109E-14 -.685E-15 0.440E-15   0.416E-16 0.347E-16 0.278E-16   -.138E-08 -.138E-08 -.138E-08
 -----------------------------------------------------------------------------------------------
   -.531E-13 -.765E-13 -.159E-13   0.230E-15 0.309E-16 -.651E-15   -.208E-16 0.694E-17 0.347E-17   0.487E-14 0.370E-14 0.176E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.36723      1.36723      1.36723         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.84962946 eV

  energy  without entropy=      -10.84962946  energy(sigma->0) =      -10.84962946
 


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


    POTLOK:  cpu time      0.0743: real time      0.0743


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


 
 Found     1 degrees of freedom:
  ----------------------------------------------
 
     directions for atom     1:  x 
 Linear response reoptimize wavefunctions
 Linear response:
   Degrees of freedom DOF   =             1
 Linear response progress:
  Degree of freedom:   1/  1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3572: real time      0.3569
    HAMIL1:  cpu time      1.8807: real time      1.8791
    LRDIAG:  cpu time      0.0852: real time      0.0851
    LRDIIS:  cpu time      6.9458: real time      6.9556
    LRDIAG:  cpu time      0.0863: real time      0.0862
    --------------------------------------------
      LOOP:  cpu time      9.3727: real time      9.3805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00592194
  -V(xc)+E(xc)   XCENC  =         0.00002912
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.01346129
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01935411 eV

  energy without entropy =       -0.01935411


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


   POT+DIJ:  cpu time      0.3632: real time      0.3629
    HAMIL1:  cpu time      1.8613: real time      1.8598
    LRDIAG:  cpu time      0.0841: real time      0.0840
    LRDIIS:  cpu time      4.1963: real time      4.1930
    LRDIAG:  cpu time      0.0848: real time      0.0847
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      6.6786: real time      6.6733

 Broyden mixing:
  rms(total) = 0.45605E+00    rms(broyden)= 0.45604E+00
  rms(prec ) = 0.10395E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00592194
  -V(xc)+E(xc)   XCENC  =         0.00002912
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.01139932
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01729214 eV

  energy without entropy =       -0.01729214


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


   POT+DIJ:  cpu time      0.3410: real time      0.3407
    HAMIL1:  cpu time      1.8225: real time      1.8209
    LRDIAG:  cpu time      0.0841: real time      0.0841
    LRDIIS:  cpu time      4.4774: real time      4.4739
    LRDIAG:  cpu time      0.0841: real time      0.0840
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      6.9019: real time      6.8965

 Broyden mixing:
  rms(total) = 0.26827E+00    rms(broyden)= 0.26827E+00
  rms(prec ) = 0.60529E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3843
  2.3843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00627793
  -V(xc)+E(xc)   XCENC  =         0.00002991
  PAW double counting   =         0.00116847       -0.00116802
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.01101214
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01725972 eV

  energy without entropy =       -0.01725972


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


   POT+DIJ:  cpu time      0.3482: real time      0.3479
    HAMIL1:  cpu time      1.8250: real time      1.8237
    LRDIAG:  cpu time      0.0845: real time      0.0843
    LRDIIS:  cpu time      4.4575: real time      4.4541
    LRDIAG:  cpu time      0.0843: real time      0.0842
    MIXING:  cpu time      0.0056: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      6.8885: real time      6.8833

 Broyden mixing:
  rms(total) = 0.32533E-01    rms(broyden)= 0.32533E-01
  rms(prec ) = 0.83224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2813
  1.9448  2.6177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00679546
  -V(xc)+E(xc)   XCENC  =         0.00003233
  PAW double counting   =         0.00613388       -0.00613140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01062814
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01738878 eV

  energy without entropy =       -0.01738878


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


   POT+DIJ:  cpu time      0.3413: real time      0.3411
    HAMIL1:  cpu time      1.8236: real time      1.8222
    LRDIAG:  cpu time      0.0843: real time      0.0842
    LRDIIS:  cpu time      4.6457: real time      4.6421
    LRDIAG:  cpu time      0.0844: real time      0.0844
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      7.0692: real time      7.0638

 Broyden mixing:
  rms(total) = 0.98295E-02    rms(broyden)= 0.98295E-02
  rms(prec ) = 0.13087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8360
  2.6007  2.1496  0.7576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00670078
  -V(xc)+E(xc)   XCENC  =         0.00003200
  PAW double counting   =         0.00630264       -0.00629993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01070057
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01736665 eV

  energy without entropy =       -0.01736665


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


   POT+DIJ:  cpu time      0.3426: real time      0.3422
    HAMIL1:  cpu time      1.8316: real time      1.8303
    LRDIAG:  cpu time      0.0842: real time      0.0841
    LRDIIS:  cpu time      4.7239: real time      4.7203
    LRDIAG:  cpu time      0.0840: real time      0.0839
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      7.1581: real time      7.1527

 Broyden mixing:
  rms(total) = 0.59073E-02    rms(broyden)= 0.59073E-02
  rms(prec ) = 0.82324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9625
  1.0136  1.8065  2.6506  2.3792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00669671
  -V(xc)+E(xc)   XCENC  =         0.00003197
  PAW double counting   =         0.00617669       -0.00617400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01070435
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01736639 eV

  energy without entropy =       -0.01736639

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2      -3.1888      0.00000
      3       2.7823     -0.00001
      4       0.4069     -0.00000
      5       1.8993      0.00000
      6      -1.1190      0.00000
      7      -0.7802      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       2.1791      0.00000
     13      -1.9132      0.00000
     14      -0.2658      0.00000
     15       0.0001      0.00000
     16       0.9333      0.00000

 k-point   2 :       0.0909    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0174      0.00000
      2      -2.3104      0.00000
      3      -1.6173      0.00000
      4       4.3233      0.00000
      5       1.3202      0.00000
      6       1.2863      0.00000
      7      -2.4498      0.00000
      8      -0.3940      0.00000
      9      -0.3479      0.00000
     10      -0.2890      0.00000
     11      -0.0682      0.00000
     12       2.0866      0.00000
     13       1.1632      0.00000
     14      -2.9020      0.00000
     15       0.2840      0.00000
     16      -2.6258      0.00000

 k-point   3 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0767      0.00000
      2      -1.8075      0.00000
      3      -1.6973      0.00000
      4       3.6965      0.00000
      5       1.0202      0.00000
      6       2.3346      0.00000
      7      -2.0376      0.00000
      8      -0.7285      0.00000
      9      -1.3528      0.00000
     10      -0.4653      0.00000
     11      -0.2173      0.00000
     12       2.0010      0.00000
     13       1.3516      0.00000
     14      -2.4042      0.00000
     15       0.8641      0.00000
     16      -1.2089      0.00000

 k-point   4 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.2065      0.00000
      2      -1.6881      0.00000
      3      -1.8049      0.00000
      4       3.3355      0.00000
      5       0.8617      0.00000
      6       3.4840      0.00000
      7      -2.0017      0.00000
      8      -0.5794      0.00000
      9      -2.3837      0.00000
     10      -0.3724      0.00000
     11       0.0558      0.00000
     12       1.2373      0.00000
     13       1.3482      0.00000
     14      -1.1919      0.00000
     15      -2.9950      0.00000
     16      -1.1528      0.00000

 k-point   5 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.4826      0.00000
      2      -1.8423      0.00000
      3      -1.9006      0.00000
      4       3.1680      0.00000
      5       0.7710      0.00000
      6       3.8792      0.00000
      7      -2.0657      0.00000
      8       0.6900      0.00000
      9      -2.6092      0.00000
     10      -0.3300      0.00000
     11      -1.3453      0.00000
     12       1.0554      0.00000
     13      -1.5406      0.00000
     14       0.5447      0.00000
     15       0.3845      0.00000
     16      -0.9986      0.00000

 k-point   6 :       0.4545    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.9929      0.00000
      2      -2.3009      0.00000
      3      -1.9564      0.00000
      4       3.1058      0.00000
      5       0.7292      0.00000
      6       3.9216      0.00000
      7      -2.1040      0.00000
      8       0.8618      0.00000
      9      -2.4051      0.00000
     10      -0.7782      0.00000
     11      -2.6446      0.00000
     12      -2.2922      0.00000
     13       1.0559      0.00000
     14       1.9452      0.00000
     15       0.3739      0.00000
     16      -1.5162      0.00000

 k-point   7 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point   8 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1       0.0547      0.00000
      2      -2.2644      0.00000
      3      -0.1824      0.00000
      4       2.9406      0.00000
      5       0.0660      0.00000
      6      -0.3720      0.00000
      7       0.8494      0.00000
      8      -0.0309      0.00000
      9      -0.8744      0.00000
     10      -0.9938      0.00000
     11      -0.3472      0.00000
     12       2.0317      0.00000
     13       0.4415      0.00000
     14      -1.5192      0.00000
     15       0.5787      0.00000
     16      -2.0722      0.00000

 k-point   9 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1       0.1662      0.00000
      2      -1.9846      0.00000
      3      -0.3302      0.00000
      4       2.5156      0.00000
      5       0.9237      0.00000
      6      -1.1029      0.00000
      7       1.8280      0.00000
      8       0.2000      0.00000
      9      -1.4417      0.00000
     10      -1.9766      0.00000
     11      -0.2031      0.00000
     12       1.7196      0.00000
     13       0.8710      0.00000
     14      -0.8694      0.00000
     15      -2.4572      0.00000
     16      -0.8537      0.00000

 k-point  10 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1       0.3890      0.00000
      2      -1.9509      0.00000
      3       2.1199      0.00000
      4      -0.4414      0.00000
      5       0.8320      0.00000
      6      -0.6881      0.00000
      7       2.2256      0.00000
      8      -0.0212      0.00000
      9      -0.3916      0.00000
     10      -2.2907      0.00000
     11      -1.1405      0.00000
     12       1.0351      0.00000
     13      -0.5442      0.00000
     14       0.6274      0.00000
     15      -1.0023      0.00000
     16      -0.4338      0.00000

 k-point  11 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1       0.8285      0.00000
      2      -2.2390      0.00000
      3       1.8522      0.00000
      4      -0.5201      0.00000
      5       0.6830      0.00000
      6      -0.3787      0.00000
      7       2.2645      0.00000
      8       0.2506      0.00000
      9      -0.5526      0.00000
     10      -2.3026      0.00000
     11      -2.0319      0.00000
     12      -1.2055      0.00000
     13       0.8266      0.00000
     14       0.7102      0.00000
     15       0.3621      0.00000
     16      -0.2660      0.00000

 k-point  12 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1       1.0982      0.00000
      2      -2.4233      0.00000
      3       1.6740      0.00000
      4      -0.5616      0.00000
      5       0.6312      0.00000
      6      -0.2233      0.00000
      7       2.2686      0.00000
      8       0.9578      0.00000
      9      -2.5775      0.00000
     10      -1.7835      0.00000
     11       1.0597      0.00000
     12      -1.7264      0.00000
     13      -2.9873      0.00000
     14       2.4883      0.00000
     15      -0.3060      0.00000
     16       0.4310      0.00000

 k-point  13 :      -0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1       0.5664      0.00000
      2      -1.8502      0.00000
      3       1.5579      0.00000
      4      -0.5513      0.00000
      5       0.6547      0.00000
      6      -0.1258      0.00000
      7       2.2540      0.00000
      8      -0.2971      0.00000
      9      -1.8187      0.00000
     10      -0.8195      0.00000
     11      -0.8823      0.00000
     12       1.0184      0.00000
     13      -1.3962      0.00000
     14      -0.0520      0.00000
     15       0.0067      0.00000
     16      -0.6939      0.00000

 k-point  14 :      -0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1       0.2181      0.00000
      2      -1.4830      0.00000
      3       1.4784      0.00000
      4      -0.4653      0.00000
      5       0.7301      0.00000
      6       1.9717      0.00000
      7      -0.1041      0.00000
      8      -0.9841      0.00000
      9      -1.6379      0.00000
     10       0.2507      0.00000
     11      -0.5650      0.00000
     12       1.0136      0.00000
     13      -0.0666      0.00000
     14      -1.3344      0.00000
     15       0.0753      0.00000
     16       0.2896      0.00000

 k-point  15 :      -0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1       0.0648      0.00000
      2      -1.2336      0.00000
      3       1.3208      0.00000
      4      -0.2753      0.00000
      5       0.8386      0.00000
      6       1.0095      0.00000
      7      -0.4328      0.00000
      8      -0.6810      0.00000
      9      -0.8278      0.00000
     10      -0.3824      0.00000
     11       0.1255      0.00000
     12       1.0957      0.00000
     13      -0.8157      0.00000
     14       0.2700      0.00000
     15      -0.2850      0.00000
     16       0.4924      0.00000

 k-point  16 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point  17 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0001      0.00000
     15       0.0005      0.00000
     16       0.0001      0.00000

 k-point  18 :       0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1       0.1007      0.00000
      2      -1.8748      0.00000
      3       2.3201      0.00000
      4      -0.1343      0.00000
      5      -0.2149      0.00000
      6      -0.6719      0.00000
      7       1.0317      0.00000
      8       1.2183      0.00000
      9      -1.1404      0.00000
     10      -1.5789      0.00000
     11      -0.6730      0.00000
     12       2.0774      0.00000
     13       0.7215      0.00000
     14      -0.8683      0.00000
     15      -2.2403      0.00000
     16      -0.8074      0.00000

 k-point  19 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1       0.2866      0.00000
      2      -2.0802      0.00000
      3       2.2973      0.00000
      4      -0.2268      0.00000
      5      -0.0379      0.00000
      6      -1.0568      0.00000
      7       1.2667      0.00000
      8       1.9500      0.00000
      9      -2.4383      0.00000
     10      -1.3103      0.00000
     11      -0.4175      0.00000
     12       1.4484      0.00000
     13      -0.0378      0.00000
     14       0.8116      0.00000
     15      -1.3019      0.00000
     16      -2.1248      0.00000

 k-point  20 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1       0.6495      0.00000
      2      -2.2496      0.00000
      3       1.9644      0.00000
      4      -0.2863      0.00000
      5      -0.0428      0.00000
      6       0.6639      0.00000
      7       2.0427      0.00000
      8      -0.4077      0.00000
      9      -0.3038      0.00000
     10      -2.6917      0.00000
     11      -1.8832      0.00000
     12      -0.9414      0.00000
     13       1.2271      0.00000
     14       1.2598      0.00000
     15      -0.1384      0.00000
     16      -0.7613      0.00000

 k-point  21 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1       1.0861      0.00000
      2      -2.5024      0.00000
      3       1.6609      0.00000
      4      -0.3129      0.00000
      5      -0.0460      0.00000
      6       0.7934      0.00000
      7       2.0018      0.00000
      8      -0.5213      0.00000
      9      -0.7746      0.00000
     10      -1.6363      0.00000
     11       0.6778      0.00000
     12      -2.0322      0.00000
     13      -0.8551      0.00000
     14      -0.1695      0.00000
     15      -1.0484      0.00000
     16       0.9347      0.00000

 k-point  22 :      -0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1       0.6190      0.00000
      2      -1.8553      0.00000
      3       1.3876      0.00000
      4      -0.2945      0.00000
      5      -0.0059      0.00000
      6       0.7977      0.00000
      7       1.9028      0.00000
      8      -1.1063      0.00000
      9      -1.6235      0.00000
     10      -0.3725      0.00000
     11       1.2570      0.00000
     12      -0.5673      0.00000
     13      -1.7324      0.00000
     14      -0.9757      0.00000
     15      -0.5379      0.00000
     16       0.9755      0.00000

 k-point  23 :      -0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1       0.1770      0.00000
      2      -1.1073      0.00000
      3       1.0067      0.00000
      4      -0.2032      0.00000
      5       0.0623      0.00000
      6       1.3673      0.00000
      7       0.6820      0.00000
      8      -0.8891      0.00000
      9      -1.2002      0.00000
     10      -0.3352      0.00000
     11       0.2587      0.00000
     12       0.8533      0.00000
     13      -0.9037      0.00000
     14      -0.5936      0.00000
     15      -0.7180      0.00000
     16       0.5339      0.00000

 k-point  24 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point  25 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15      -0.0001      0.00000
     16       0.0001      0.00000

 k-point  26 :       0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1       0.1650      0.00000
      2      -1.2411      0.00000
      3       1.4486      0.00000
      4      -0.0833      0.00000
      5      -0.2471      0.00000
      6      -0.1454      0.00000
      7       0.6095      0.00000
      8       1.4453      0.00000
      9      -0.9222      0.00000
     10      -1.9417      0.00000
     11      -1.0474      0.00000
     12      -0.0117      0.00000
     13       2.0047      0.00000
     14       0.7445      0.00000
     15      -1.6332      0.00000
     16      -1.9826      0.00000

 k-point  27 :       0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1       0.4666      0.00000
      2      -1.8381      0.00000
      3       1.6771      0.00000
      4      -0.1281      0.00000
      5      -0.1598      0.00000
      6      -0.1051      0.00000
      7       0.5415      0.00000
      8       1.8438      0.00000
      9      -0.4044      0.00000
     10      -3.0216      0.00000
     11      -0.6411      0.00000
     12      -1.6723      0.00000
     13       1.1409      0.00000
     14       1.6415      0.00000
     15       0.1357      0.00000
     16       2.3817      0.00000

 k-point  28 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1       0.9444      0.00000
      2      -2.2106      0.00000
      3       1.4462      0.00000
      4      -0.1373      0.00000
      5      -0.1021      0.00000
      6       0.3318      0.00000
      7       0.0539      0.00000
      8       1.7827      0.00000
      9      -0.5909      0.00000
     10      -1.5260      0.00000
     11      -2.3074      0.00000
     12       0.5858      0.00000
     13      -0.6993      0.00000
     14       1.8044      0.00000
     15       1.5564      0.00000
     16      -1.2309      0.00000

 k-point  29 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1       0.5560      0.00000
      2      -1.4240      0.00000
      3       0.9468      0.00000
      4      -0.1024      0.00000
      5      -0.0505      0.00000
      6       1.4576      0.00000
      7       1.6553      0.00000
      8      -1.8741      0.00000
      9       0.0767      0.00000
     10      -1.3291      0.00000
     11       0.9544      0.00000
     12      -0.8801      0.00000
     13      -1.9732      0.00000
     14       0.2344      0.00000
     15      -2.0897      0.00000
     16       1.7365      0.00000

 k-point  30 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point  31 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0000      0.00000

 k-point  32 :       0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1       0.2647      0.00000
      2      -0.7335      0.00000
      3       0.6590      0.00000
      4      -0.0394      0.00000
      5      -0.1896      0.00000
      6       0.0015      0.00000
      7       0.4748      0.00000
      8       1.4634      0.00000
      9      -1.8747      0.00000
     10       0.6306      0.00000
     11      -1.2461      0.00000
     12      -2.4048      0.00000
     13       1.3259      0.00000
     14       1.2852      0.00000
     15       1.3606      0.00000
     16       0.7756      0.00000

 k-point  33 :      -0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1       0.7095      0.00000
      2      -1.2029      0.00000
      3       0.5958      0.00000
      4      -0.0411      0.00000
      5      -0.0704      0.00000
      6      -0.0126      0.00000
      7       1.4943      0.00000
      8       0.4834      0.00000
      9      -0.5010      0.00000
     10      -1.3415      0.00000
     11      -2.3417      0.00000
     12      -0.9569      0.00000
     13       0.4525      0.00000
     14       2.0290      0.00000
     15       1.6471      0.00000
     16      -0.7291      0.00000

 k-point  34 :      -0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point  35 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0000      0.00000

 k-point  36 :      -0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point  37 :       0.2727    0.1818    0.0909
  band No.  band energies     occupation 
      1       0.1517      0.00000
      2      -3.2538      0.00000
      3       0.5356      0.00000
      4       3.6813      0.00000
      5      -0.7905      0.00000
      6       0.8180      0.00000
      7      -0.1585      0.00000
      8       1.0539      0.00000
      9      -0.4446      0.00000
     10      -3.1813      0.00000
     11      -0.7985      0.00000
     12       2.6591      0.00000
     13       1.3443      0.00000
     14      -1.6492      0.00000
     15      -2.9660      0.00000
     16       0.1431      0.00000

 k-point  38 :       0.3636    0.1818    0.0909
  band No.  band energies     occupation 
      1       0.3195      0.00000
      2      -2.7246      0.00000
      3       0.0164      0.00000
      4       3.2960      0.00000
      5      -0.6196      0.00000
      6       1.4695      0.00000
      7       0.0648      0.00000
      8       0.2849      0.00000
      9      -0.4302      0.00000
     10      -3.3297      0.00000
     11      -0.7140      0.00000
     12       1.7716      0.00000
     13       1.7464      0.00000
     14      -2.6389      0.00000
     15      -0.2833      0.00000
     16      -1.7866      0.00000

 k-point  39 :       0.4545    0.1818    0.0909
  band No.  band energies     occupation 
      1       0.6272      0.00000
      2      -2.4431      0.00000
      3      -0.3977      0.00000
      4       2.7648      0.00000
      5      -0.3784      0.00000
      6       2.2693      0.00000
      7      -0.5519      0.00000
      8       0.0885      0.00000
      9      -0.1708      0.00000
     10      -0.9379      0.00000
     11      -3.2783      0.00000
     12      -0.6925      0.00000
     13       1.3289      0.00000
     14       0.5672      0.00000
     15       0.3502      0.00000
     16      -1.3687      0.00000

 k-point  40 :      -0.4545    0.1818    0.0909
  band No.  band energies     occupation 
      1       1.1174      0.00000
      2      -2.5835      0.00000
      3      -0.4082      0.00000
      4       2.1247      0.00000
      5      -0.0216      0.00000
      6       2.3069      0.00000
      7      -0.5565      0.00000
      8      -0.0042      0.00000
      9      -1.3827      0.00000
     10      -0.3241      0.00000
     11      -0.8759      0.00000
     12       0.2635      0.00000
     13      -2.3033      0.00000
     14       0.3174      0.00000
     15       0.4009      0.00000
     16      -0.4542      0.00000

 k-point  41 :       0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1       0.2584      0.00000
      2      -2.5851      0.00000
      3       0.4378      0.00000
      4       2.6392      0.00000
      5      -0.7066      0.00000
      6      -0.4563      0.00000
      7       2.8243      0.00000
      8      -0.2006      0.00000
      9      -0.4169      0.00000
     10      -3.5595      0.00000
     11      -1.5056      0.00000
     12       2.7383      0.00000
     13       2.0135      0.00000
     14      -0.1992      0.00000
     15      -3.0830      0.00000
     16      -1.8850      0.00000

 k-point  42 :       0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1       0.5264      0.00000
      2      -2.5973      0.00000
      3       0.4214      0.00000
      4       2.2042      0.00000
      5      -0.6590      0.00000
      6      -0.1670      0.00000
      7       2.5729      0.00000
      8      -0.1970      0.00000
      9      -0.6727      0.00000
     10      -1.6194      0.00000
     11      -3.2762      0.00000
     12       0.8350      0.00000
     13       1.3667      0.00000
     14      -0.3854      0.00000
     15       0.2030      0.00000
     16       0.5095      0.00000

 k-point  43 :      -0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1       0.9904      0.00000
      2      -2.6264      0.00000
      3       0.5113      0.00000
      4       1.4175      0.00000
      5      -0.4717      0.00000
      6       2.8923      0.00000
      7      -0.5817      0.00000
      8      -0.2363      0.00000
      9      -2.0061      0.00000
     10      -0.1629      0.00000
     11      -0.2851      0.00000
     12       1.3151      0.00000
     13      -3.2807      0.00000
     14       0.7726      0.00000
     15      -1.5759      0.00000
     16      -0.1084      0.00000

 k-point  44 :      -0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1       1.0572      0.00000
      2      -2.2806      0.00000
      3       0.5750      0.00000
      4       0.7481      0.00000
      5      -0.3231      0.00000
      6       2.6127      0.00000
      7       0.1550      0.00000
      8      -1.0989      0.00000
      9      -1.8788      0.00000
     10       0.2998      0.00000
     11       1.1134      0.00000
     12      -0.4039      0.00000
     13      -2.4203      0.00000
     14      -1.6500      0.00000
     15      -0.1827      0.00000
     16      -0.2244      0.00000

 k-point  45 :      -0.2727    0.2727    0.0909
  band No.  band energies     occupation 
      1       0.3150      0.00000
      2      -1.0641      0.00000
      3       0.4559      0.00000
      4       0.2896      0.00000
      5      -0.2263      0.00000
      6       2.3019      0.00000
      7      -1.5593      0.00000
      8      -0.6523      0.00000
      9      -0.8561      0.00000
     10       0.8157      0.00000
     11       1.3604      0.00000
     12       0.5473      0.00000
     13      -1.1605      0.00000
     14      -2.0661      0.00000
     15      -1.7178      0.00000
     16       1.9215      0.00000

 k-point  46 :      -0.1818    0.2727    0.0909
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16      -0.0162      0.00000

 k-point  47 :       0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1       0.4152      0.00000
      2      -1.7535      0.00000
      3       0.2326      0.00000
      4       1.5516      0.00000
      5      -0.6271      0.00000
      6       0.0540      0.00000
      7       2.4827      0.00000
      8      -0.0737      0.00000
      9      -0.7173      0.00000
     10      -2.3081      0.00000
     11      -2.7793      0.00000
     12       0.8913      0.00000
     13      -0.1450      0.00000
     14       1.5945      0.00000
     15      -0.4274      0.00000
     16       2.2635      0.00000

 k-point  48 :      -0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1       0.8381      0.00000
      2      -2.0435      0.00000
      3       0.5644      0.00000
      4       0.9080      0.00000
      5      -0.3899      0.00000
      6       0.0483      0.00000
      7       2.2940      0.00000
      8       0.1149      0.00000
      9      -2.5854      0.00000
     10      -0.4275      0.00000
     11       0.2447      0.00000
     12      -2.1045      0.00000
     13      -0.8043      0.00000
     14       1.2515      0.00000
     15       3.2680      0.00000
     16      -1.1345      0.00000

 k-point  49 :      -0.3636    0.3636    0.0909
  band No.  band energies     occupation 
      1       1.0413      0.00000
      2      -1.8065      0.00000
      3       0.4964      0.00000
      4       0.3621      0.00000
      5      -0.1570      0.00000
      6       0.3307      0.00000
      7       1.7118      0.00000
      8      -1.2849      0.00000
      9      -1.1316      0.00000
     10       0.4852      0.00000
     11      -0.5565      0.00000
     12       1.2051      0.00000
     13      -0.2370      0.00000
     14      -2.4791      0.00000
     15      -1.0556      0.00000
     16       3.5551      0.00000

 k-point  50 :      -0.2727    0.3636    0.0909
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point  51 :      -0.4545    0.4545    0.0909
  band No.  band energies     occupation 
      1       0.6661      0.00000
      2      -1.0857      0.00000
      3      -0.1156      0.00000
      4       0.6837      0.00000
      5      -0.5030      0.00000
      6       0.3196      0.00000
      7       2.1245      0.00000
      8       0.4824      0.00000
      9      -3.1954      0.00000
     10       0.6774      0.00000
     11      -0.2583      0.00000
     12       0.1757      0.00000
     13      -3.7011      0.00000
     14       3.6430      0.00000
     15       2.4988      0.00000
     16      -1.9726      0.00000

 k-point  52 :      -0.3636    0.4545    0.0909
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point  53 :      -0.4545    0.3636    0.1818
  band No.  band energies     occupation 
      1       0.9112      0.00000
      2      -2.8039      0.00000
      3       0.0016      0.00000
      4       2.2683      0.00000
      5      -0.9154      0.00000
      6       1.0576      0.00000
      7       1.5708      0.00000
      8      -0.2836      0.00000
      9      -1.8993      0.00000
     10      -0.6085      0.00000
     11       2.0972      0.00000
     12       0.2042      0.00000
     13      -1.3344      0.00000
     14      -2.9618      0.00000
     15       0.1102      0.00000
     16       1.6615      0.00000

 k-point  54 :      -0.3636    0.3636    0.1818
  band No.  band energies     occupation 
      1       1.4636      0.00000
      2      -2.7658      0.00000
      3      -0.3448      0.00000
      4       1.8142      0.00000
      5       0.2211      0.00000
      6       1.8659      0.00000
      7      -0.4805      0.00000
      8      -1.7430      0.00000
      9      -0.3769      0.00000
     10      -0.1190      0.00000
     11       0.0121      0.00000
     12       1.5568      0.00000
     13       0.8177      0.00000
     14      -3.4642      0.00000
     15      -1.3003      0.00000
     16       0.4894      0.00000

 k-point  55 :      -0.3636    0.4545    0.1818
  band No.  band energies     occupation 
      1       1.4368      0.00000
      2      -2.1436      0.00000
      3      -0.5855      0.00000
      4       1.4107      0.00000
      5      -0.8232      0.00000
      6       0.7219      0.00000
      7       1.9728      0.00000
      8      -1.8196      0.00000
      9      -0.5827      0.00000
     10       0.2024      0.00000
     11      -0.4415      0.00000
     12       0.3515      0.00000
     13       2.9175      0.00000
     14      -3.8254      0.00000
     15      -0.0305      0.00000
     16      -1.0533      0.00000

 k-point  56 :      -0.2727    0.4545    0.1818
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point  57 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1      -0.0172      0.00000
      2       2.3106      0.00000
      3      -2.8379      0.00000
      4       0.1324      0.00000
      5      -1.3200      0.00000
      6       1.5159      0.00000
      7      -0.3521      0.00000
      8       0.3942      0.00000
      9       0.3039      0.00000
     10       0.3333      0.00000
     11       0.0684      0.00000
     12      -2.0865      0.00000
     13       1.8858      0.00000
     14      -0.1468      0.00000
     15      -0.2839      0.00000
     16       0.1248      0.00000

 k-point  58 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -0.0765      0.00000
      2       1.8077      0.00000
      3      -2.3478      0.00000
      4       0.3491      0.00000
      5      -1.0200      0.00000
      6       0.9447      0.00000
      7      -1.2414      0.00000
      8       0.7287      0.00000
      9       0.6872      0.00000
     10       1.1310      0.00000
     11       0.2175      0.00000
     12      -2.0009      0.00000
     13       1.4653      0.00000
     14      -0.4126      0.00000
     15      -0.8639      0.00000
     16       0.9854      0.00000

 k-point  59 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -0.2063      0.00000
      2       1.6883      0.00000
      3      -2.0502      0.00000
      4       0.5200      0.00000
      5      -0.8615      0.00000
      6       0.6304      0.00000
      7      -2.1124      0.00000
      8       0.5796      0.00000
      9       0.8753      0.00000
     10       1.8810      0.00000
     11      -0.0557      0.00000
     12      -1.2371      0.00000
     13       0.5570      0.00000
     14      -0.7131      0.00000
     15       1.5687      0.00000
     16       2.5801      0.00000

 k-point  60 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -0.4824      0.00000
      2       1.8425      0.00000
      3      -1.9007      0.00000
      4       0.6336      0.00000
      5      -0.7709      0.00000
      6       0.5796      0.00000
      7      -2.3928      0.00000
      8      -0.6898      0.00000
      9       0.9000      0.00000
     10       2.0395      0.00000
     11       1.3455      0.00000
     12      -1.0552      0.00000
     13      -0.0232      0.00000
     14       1.0195      0.00000
     15      -0.3843      0.00000
     16       2.6087      0.00000

 k-point  61 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -0.9927      0.00000
      2       2.3010      0.00000
      3      -1.8401      0.00000
      4       0.6910      0.00000
      5      -0.7290      0.00000
      6       0.5977      0.00000
      7      -2.4151      0.00000
      8      -0.8617      0.00000
      9       1.1851      0.00000
     10       1.9985      0.00000
     11       2.6448      0.00000
     12      -0.2187      0.00000
     13       1.4553      0.00000
     14      -1.9450      0.00000
     15      -0.3737      0.00000
     16       0.0382      0.00000

 k-point  62 :       0.0000    0.0909    0.0909
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3      -3.5616      0.00000
      4       3.5618      0.00000
      5       0.0001      0.00000
      6       1.6246      0.00000
      7      -1.6245      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       3.3071      0.00000
     13      -3.3071      0.00000
     14       0.0000      0.00000
     15       0.0001      0.00000
     16      -1.0072      0.00000

 k-point  63 :       0.0000    0.1818    0.0909
  band No.  band energies     occupation 
      1      -0.0203      0.00000
      2       0.9593      0.00000
      3      -3.0139      0.00000
      4       2.1325      0.00000
      5      -0.3610      0.00000
      6      -1.2964      0.00000
      7       1.1552      0.00000
      8       0.3752      0.00000
      9       0.2297      0.00000
     10       0.2341      0.00000
     11      -0.0943      0.00000
     12      -1.8733      0.00000
     13       3.0000      0.00000
     14      -1.4270      0.00000
     15      -0.2082      0.00000
     16      -0.4635      0.00000

 k-point  64 :       0.0909    0.0000    0.1818
  band No.  band energies     occupation 
      1      -0.0545      0.00000
      2       2.2647      0.00000
      3       0.1826      0.00000
      4      -2.9403      0.00000
      5      -0.0658      0.00000
      6       0.3721      0.00000
      7      -0.8492      0.00000
      8       0.0310      0.00000
      9       0.8746      0.00000
     10       0.9939      0.00000
     11       0.3474      0.00000
     12      -2.0316      0.00000
     13      -0.4414      0.00000
     14       1.5193      0.00000
     15      -0.5786      0.00000
     16       2.0713      0.00000

 k-point  65 :       0.0909   -0.0909   -0.0909
  band No.  band energies     occupation 
      1       0.0205      0.00000
      2      -0.9590      0.00000
      3       3.0141      0.00000
      4      -2.1323      0.00000
      5       0.3611      0.00000
      6       1.2966      0.00000
      7      -1.1550      0.00000
      8      -0.3750      0.00000
      9      -0.2296      0.00000
     10      -0.2340      0.00000
     11       0.0944      0.00000
     12       1.8733      0.00000
     13      -2.9999      0.00000
     14       1.4271      0.00000
     15       0.2083      0.00000
     16       0.4637      0.00000

 k-point  66 :       0.0000    0.2727    0.0909
  band No.  band energies     occupation 
      1      -0.0985      0.00000
      2       1.1607      0.00000
      3      -2.7532      0.00000
      4       1.8394      0.00000
      5      -0.8033      0.00000
      6      -2.2293      0.00000
      7       1.1655      0.00000
      8       1.8366      0.00000
      9       0.3165      0.00000
     10       0.3456      0.00000
     11      -0.7574      0.00000
     12      -0.8519      0.00000
     13       2.2382      0.00000
     14      -1.8381      0.00000
     15       0.2410      0.00000
     16       0.7706      0.00000

 k-point  67 :       0.0909    0.0000    0.2727
  band No.  band energies     occupation 
      1      -0.1660      0.00000
      2       1.9848      0.00000
      3       0.3304      0.00000
      4      -2.5154      0.00000
      5      -0.9235      0.00000
      6       1.1031      0.00000
      7      -1.8278      0.00000
      8      -0.1998      0.00000
      9       1.4419      0.00000
     10       1.9767      0.00000
     11       0.2032      0.00000
     12      -1.7195      0.00000
     13      -0.8709      0.00000
     14       0.8695      0.00000
     15       2.4574      0.00000
     16       0.8538      0.00000

 k-point  68 :       0.1818   -0.0909   -0.0909
  band No.  band energies     occupation 
      1       0.0987      0.00000
      2      -1.1605      0.00000
      3       2.7534      0.00000
      4      -1.8392      0.00000
      5       0.8035      0.00000
      6       2.2294      0.00000
      7      -1.1653      0.00000
      8      -1.8364      0.00000
      9      -0.3163      0.00000
     10      -0.3455      0.00000
     11       0.7575      0.00000
     12       0.8521      0.00000
     13      -2.2381      0.00000
     14       1.8382      0.00000
     15      -0.2408      0.00000
     16      -0.7704      0.00000

 k-point  69 :       0.0000    0.3636    0.0909
  band No.  band energies     occupation 
      1      -0.2949      0.00000
      2       1.4253      0.00000
      3       1.7052      0.00000
      4      -2.6826      0.00000
      5      -0.8712      0.00000
      6      -3.0064      0.00000
      7       1.4174      0.00000
      8       2.5812      0.00000
      9      -1.3792      0.00000
     10       0.3397      0.00000
     11       1.1273      0.00000
     12      -0.9068      0.00000
     13      -0.2828      0.00000
     14       0.9495      0.00000
     15       2.6524      0.00000
     16      -0.5200      0.00000

 k-point  70 :       0.0909    0.0000    0.3636
  band No.  band energies     occupation 
      1      -0.3889      0.00000
      2       1.9511      0.00000
      3      -2.1197      0.00000
      4       0.4416      0.00000
      5      -0.8319      0.00000
      6       0.6882      0.00000
      7      -2.2254      0.00000
      8       0.0213      0.00000
      9       0.3918      0.00000
     10       2.2909      0.00000
     11       1.1407      0.00000
     12      -1.0349      0.00000
     13       0.5444      0.00000
     14      -0.6272      0.00000
     15       1.0024      0.00000
     16       0.4340      0.00000

 k-point  71 :       0.2727   -0.0909   -0.0909
  band No.  band energies     occupation 
      1       0.2951      0.00000
      2      -1.4251      0.00000
      3      -1.7050      0.00000
      4       2.6828      0.00000
      5       0.8714      0.00000
      6       3.0066      0.00000
      7      -1.4172      0.00000
      8      -2.5810      0.00000
      9       1.3794      0.00000
     10      -0.3395      0.00000
     11      -1.1271      0.00000
     12       0.9070      0.00000
     13       0.2829      0.00000
     14      -0.9494      0.00000
     15      -2.6523      0.00000
     16       0.5202      0.00000

 k-point  72 :       0.0000    0.4545    0.0909
  band No.  band energies     occupation 
      1      -0.7505      0.00000
      2       1.9628      0.00000
      3       1.5726      0.00000
      4      -2.7406      0.00000
      5      -0.8892      0.00000
      6      -2.9965      0.00000
      7       1.6847      0.00000
      8       1.9183      0.00000
      9      -0.7665      0.00000
     10       1.0798      0.00000
     11       2.2589      0.00000
     12      -1.3671      0.00000
     13      -0.8816      0.00000
     14       1.8990      0.00000
     15      -0.5115      0.00000
     16       2.9819      0.00000

 k-point  73 :       0.0909    0.0000    0.4545
  band No.  band energies     occupation 
      1      -0.8283      0.00000
      2       2.2392      0.00000
      3      -1.8520      0.00000
      4       0.5203      0.00000
      5      -0.6828      0.00000
      6       0.3788      0.00000
      7      -2.2644      0.00000
      8      -0.2505      0.00000
      9       0.5527      0.00000
     10       2.3028      0.00000
     11       2.0321      0.00000
     12       1.2057      0.00000
     13      -0.8264      0.00000
     14      -0.7100      0.00000
     15      -0.3619      0.00000
     16       0.2661      0.00000

 k-point  74 :       0.3636   -0.0909   -0.0909
  band No.  band energies     occupation 
      1       0.7507      0.00000
      2      -1.9626      0.00000
      3      -1.5724      0.00000
      4       2.7408      0.00000
      5       0.8894      0.00000
      6       2.9966      0.00000
      7      -1.6846      0.00000
      8      -1.9182      0.00000
      9       0.7666      0.00000
     10      -1.0797      0.00000
     11      -2.2587      0.00000
     12       1.3672      0.00000
     13       0.8818      0.00000
     14      -1.8988      0.00000
     15       0.5117      0.00000
     16      -2.9818      0.00000

 k-point  75 :       0.0000   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -1.1714      0.00000
      2       2.5030      0.00000
      3       1.3994      0.00000
      4      -2.8987      0.00000
      5      -0.8725      0.00000
      6      -2.9705      0.00000
      7       1.9457      0.00000
      8      -0.9846      0.00000
      9       2.2953      0.00000
     10       0.5136      0.00000
     11       1.5779      0.00000
     12      -0.8803      0.00000
     13       2.9960      0.00000
     14      -1.3584      0.00000
     15      -0.4330      0.00000
     16      -0.5105      0.00000

 k-point  76 :       0.0909    0.0000   -0.4545
  band No.  band energies     occupation 
      1      -1.0980      0.00000
      2       2.4234      0.00000
      3      -1.6738      0.00000
      4       0.5618      0.00000
      5      -0.6310      0.00000
      6       0.2234      0.00000
      7      -2.2685      0.00000
      8      -0.9577      0.00000
      9       2.5777      0.00000
     10       1.7837      0.00000
     11      -1.0595      0.00000
     12       1.7265      0.00000
     13       2.9875      0.00000
     14      -2.4881      0.00000
     15       0.3062      0.00000
     16      -0.4309      0.00000

 k-point  77 :      -0.5455   -0.0909   -0.0909
  band No.  band energies     occupation 
      1       1.1716      0.00000
      2      -2.5028      0.00000
      3      -1.3992      0.00000
      4       2.8989      0.00000
      5       0.8727      0.00000
      6       2.9706      0.00000
      7      -1.9456      0.00000
      8       0.9847      0.00000
      9      -2.2952      0.00000
     10      -0.5134      0.00000
     11      -1.5777      0.00000
     12       0.8804      0.00000
     13      -2.9958      0.00000
     14       1.3587      0.00000
     15       0.4332      0.00000
     16       0.5106      0.00000

 k-point  78 :       0.0000   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -0.7286      0.00000
      2       2.2476      0.00000
      3       1.1668      0.00000
      4      -3.1502      0.00000
      5      -0.8464      0.00000
      6      -3.0556      0.00000
      7       2.2215      0.00000
      8      -0.7586      0.00000
      9       0.1939      0.00000
     10       1.6172      0.00000
     11       3.0901      0.00000
     12       1.3091      0.00000
     13      -0.6434      0.00000
     14      -1.3064      0.00000
     15      -0.2771      0.00000
     16       0.6718      0.00000

 k-point  79 :       0.0909    0.0000   -0.3636
  band No.  band energies     occupation 
      1      -0.5662      0.00000
      2       1.8504      0.00000
      3      -1.5577      0.00000
      4       0.5515      0.00000
      5      -0.6545      0.00000
      6       0.1259      0.00000
      7      -2.2539      0.00000
      8       0.2972      0.00000
      9       1.8188      0.00000
     10       0.8197      0.00000
     11       0.8825      0.00000
     12      -1.0183      0.00000
     13       1.3963      0.00000
     14       0.0522      0.00000
     15      -0.0065      0.00000
     16       0.6941      0.00000

 k-point  80 :      -0.4545   -0.0909   -0.0909
  band No.  band energies     occupation 
      1       0.7288      0.00000
      2      -2.2475      0.00000
      3      -1.1666      0.00000
      4       3.1504      0.00000
      5       0.8465      0.00000
      6       3.0557      0.00000
      7      -2.2214      0.00000
      8       0.7588      0.00000
      9      -0.1937      0.00000
     10      -1.6170      0.00000
     11      -3.0899      0.00000
     12      -1.3089      0.00000
     13       0.6435      0.00000
     14       1.3066      0.00000
     15       0.2772      0.00000
     16      -0.6717      0.00000

 k-point  81 :       0.0000   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -0.3622      0.00000
      2       2.2047      0.00000
      3       0.8363      0.00000
      4      -3.5130      0.00000
      5      -0.8536      0.00000
      6       2.5048      0.00000
      7      -3.0896      0.00000
      8       0.2261      0.00000
      9       0.1790      0.00000
     10       0.3650      0.00000
     11       3.2229      0.00000
     12      -1.0525      0.00000
     13      -0.8508      0.00000
     14       1.6480      0.00000
     15      -0.0728      0.00000
     16       0.6243      0.00000

 k-point  82 :       0.0909    0.0000   -0.2727
  band No.  band energies     occupation 
      1      -0.2179      0.00000
      2       1.4832      0.00000
      3      -1.4782      0.00000
      4       0.4655      0.00000
      5      -0.7299      0.00000
      6      -1.9715      0.00000
      7       0.1042      0.00000
      8       0.9843      0.00000
      9       1.6380      0.00000
     10      -0.2506      0.00000
     11       0.5652      0.00000
     12      -1.0134      0.00000
     13       0.0668      0.00000
     14       1.3345      0.00000
     15      -0.0752      0.00000
     16      -0.2894      0.00000

 k-point  83 :      -0.3636   -0.0909   -0.0909
  band No.  band energies     occupation 
      1       0.3624      0.00000
      2      -2.2045      0.00000
      3      -0.8361      0.00000
      4       3.5132      0.00000
      5       0.8537      0.00000
      6      -2.5046      0.00000
      7       3.0897      0.00000
      8      -0.2259      0.00000
      9      -0.1789      0.00000
     10      -0.3649      0.00000
     11      -3.2227      0.00000
     12       1.0527      0.00000
     13       0.8510      0.00000
     14      -1.6479      0.00000
     15       0.0730      0.00000
     16      -0.6242      0.00000

 k-point  84 :       0.0000   -0.1818    0.0909
  band No.  band energies     occupation 
      1      -0.1723      0.00000
      2       2.6633      0.00000
      3       0.2770      0.00000
      4      -4.0179      0.00000
      5      -0.9184      0.00000
      6       2.7060      0.00000
      7      -2.4213      0.00000
      8      -0.1977      0.00000
      9       0.3620      0.00000
     10       3.2360      0.00000
     11       0.6259      0.00000
     12      -2.3892      0.00000
     13      -1.3711      0.00000
     14       1.8568      0.00000
     15       2.9624      0.00000
     16      -1.0516      0.00000

 k-point  85 :       0.0909    0.0000   -0.1818
  band No.  band energies     occupation 
      1      -0.0646      0.00000
      2       1.2338      0.00000
      3      -1.3206      0.00000
      4       0.2755      0.00000
      5      -0.8384      0.00000
      6      -1.0093      0.00000
      7       0.4329      0.00000
      8       0.6812      0.00000
      9       0.8279      0.00000
     10       0.3825      0.00000
     11      -0.1254      0.00000
     12      -1.0956      0.00000
     13       0.8158      0.00000
     14      -0.2699      0.00000
     15       0.2852      0.00000
     16      -0.4922      0.00000

 k-point  86 :      -0.2727   -0.0909   -0.0909
  band No.  band energies     occupation 
      1       0.1725      0.00000
      2      -2.6630      0.00000
      3      -0.2768      0.00000
      4       4.0182      0.00000
      5       0.9186      0.00000
      6      -2.7059      0.00000
      7       2.4215      0.00000
      8       0.1978      0.00000
      9      -0.3619      0.00000
     10      -3.2359      0.00000
     11      -0.6258      0.00000
     12       2.3893      0.00000
     13       1.3711      0.00000
     14      -1.8566      0.00000
     15      -2.9622      0.00000
     16       1.0517      0.00000

 k-point  87 :       0.0000   -0.0909    0.0909
  band No.  band energies     occupation 
      1      -0.0703      0.00000
      2       3.6653      0.00000
      3      -0.4837      0.00000
      4      -4.5176      0.00000
      5       2.8462      0.00000
      6      -0.6115      0.00000
      7      -2.0901      0.00000
      8       0.2177      0.00000
      9       0.4986      0.00000
     10       1.7299      0.00000
     11       0.2818      0.00000
     12      -2.7884      0.00000
     13      -0.5881      0.00000
     14       2.3921      0.00000
     15      -0.9101      0.00000
     16       2.7667      0.00000

 k-point  88 :      -0.1818   -0.0909   -0.0909
  band No.  band energies     occupation 
      1       0.0705      0.00000
      2      -3.6651      0.00000
      3       0.4839      0.00000
      4       4.5178      0.00000
      5      -2.8461      0.00000
      6       0.6117      0.00000
      7       2.0903      0.00000
      8      -0.2175      0.00000
      9      -0.4985      0.00000
     10      -1.7298      0.00000
     11      -0.2817      0.00000
     12       2.7885      0.00000
     13       0.5882      0.00000
     14      -2.3920      0.00000
     15       0.9102      0.00000
     16      -2.7665      0.00000

 k-point  89 :       0.0000    0.1818    0.1818
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3      -2.5408      0.00000
      4       2.5410      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.6132      0.00000
      8      -0.6130      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       3.4162      0.00000
     13      -3.4161      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.6073      0.00000

 k-point  90 :       0.0000    0.2727    0.1818
  band No.  band energies     occupation 
      1      -0.0281      0.00000
      2       0.3822      0.00000
      3       2.0121      0.00000
      4      -2.3032      0.00000
      5      -0.6514      0.00000
      6       0.4657      0.00000
      7      -0.3491      0.00000
      8       0.5153      0.00000
      9       0.1276      0.00000
     10       0.1200      0.00000
     11      -0.6820      0.00000
     12      -1.2447      0.00000
     13       3.0800      0.00000
     14      -1.6300      0.00000
     15      -0.2373      0.00000
     16       0.8474      0.00000

 k-point  91 :       0.1818    0.0000    0.2727
  band No.  band energies     occupation 
      1      -0.1005      0.00000
      2       1.8750      0.00000
      3      -2.3199      0.00000
      4       0.1345      0.00000
      5       0.2150      0.00000
      6       0.6720      0.00000
      7      -1.0315      0.00000
      8      -1.2181      0.00000
      9       1.1406      0.00000
     10       1.5790      0.00000
     11       0.6731      0.00000
     12      -2.0773      0.00000
     13      -0.7214      0.00000
     14       0.8684      0.00000
     15       2.2405      0.00000
     16       0.8076      0.00000

 k-point  92 :       0.0909   -0.1818   -0.1818
  band No.  band energies     occupation 
      1       0.0283      0.00000
      2      -0.3820      0.00000
      3      -2.0119      0.00000
      4       2.3034      0.00000
      5       0.6515      0.00000
      6      -0.4655      0.00000
      7       0.3493      0.00000
      8      -0.5151      0.00000
      9      -0.1274      0.00000
     10      -0.1198      0.00000
     11       0.6822      0.00000
     12       1.2448      0.00000
     13      -3.0799      0.00000
     14       1.6301      0.00000
     15       0.2374      0.00000
     16      -0.8472      0.00000

 k-point  93 :       0.0000    0.3636    0.1818
  band No.  band energies     occupation 
      1      -0.1511      0.00000
      2       0.8311      0.00000
      3       1.6774      0.00000
      4      -2.2277      0.00000
      5      -2.0120      0.00000
      6       1.4266      0.00000
      7      -0.0753      0.00000
      8       0.7890      0.00000
      9       0.1843      0.00000
     10      -0.0063      0.00000
     11      -1.0205      0.00000
     12      -0.2590      0.00000
     13       0.4898      0.00000
     14      -0.1340      0.00000
     15       2.2695      0.00000
     16      -0.9410      0.00000

 k-point  94 :       0.1818    0.0000    0.3636
  band No.  band energies     occupation 
      1      -0.2864      0.00000
      2       2.0804      0.00000
      3      -2.2972      0.00000
      4       0.2270      0.00000
      5       0.0381      0.00000
      6       1.0570      0.00000
      7      -1.2666      0.00000
      8      -1.9498      0.00000
      9       2.4384      0.00000
     10       1.3105      0.00000
     11       0.4177      0.00000
     12      -1.4483      0.00000
     13       0.0379      0.00000
     14      -0.8114      0.00000
     15       1.3020      0.00000
     16       2.1249      0.00000

 k-point  95 :       0.1818   -0.1818   -0.1818
  band No.  band energies     occupation 
      1       0.1513      0.00000
      2      -0.8309      0.00000
      3      -1.6772      0.00000
      4       2.2279      0.00000
      5       2.0121      0.00000
      6      -1.4264      0.00000
      7       0.0755      0.00000
      8      -0.7888      0.00000
      9      -0.1842      0.00000
     10       0.0065      0.00000
     11       1.0206      0.00000
     12       0.2591      0.00000
     13      -0.4896      0.00000
     14       0.1342      0.00000
     15      -2.2694      0.00000
     16       0.9411      0.00000

 k-point  96 :       0.0000    0.4545    0.1818
  band No.  band energies     occupation 
      1      -0.5088      0.00000
      2       1.4677      0.00000
      3       1.3956      0.00000
      4      -2.2721      0.00000
      5      -2.4407      0.00000
      6      -0.5405      0.00000
      7       1.1493      0.00000
      8       2.1695      0.00000
      9      -1.8935      0.00000
     10       1.4065      0.00000
     11       1.9125      0.00000
     12      -1.7508      0.00000
     13      -0.6393      0.00000
     14       1.1789      0.00000
     15       3.2844      0.00000
     16       0.4108      0.00000

 k-point  97 :       0.1818    0.0000    0.4545
  band No.  band energies     occupation 
      1      -0.6493      0.00000
      2       2.2498      0.00000
      3      -1.9642      0.00000
      4       0.2865      0.00000
      5       0.0429      0.00000
      6      -0.6637      0.00000
      7      -2.0425      0.00000
      8       0.4079      0.00000
      9       0.3039      0.00000
     10       2.6919      0.00000
     11       1.8834      0.00000
     12       0.9416      0.00000
     13      -1.2269      0.00000
     14      -1.2596      0.00000
     15       0.1385      0.00000
     16       0.7615      0.00000

 k-point  98 :       0.2727   -0.1818   -0.1818
  band No.  band energies     occupation 
      1       0.5090      0.00000
      2      -1.4675      0.00000
      3      -1.3955      0.00000
      4       2.2723      0.00000
      5       2.4408      0.00000
      6       0.5406      0.00000
      7      -1.1492      0.00000
      8      -2.1693      0.00000
      9       1.8936      0.00000
     10      -1.4064      0.00000
     11      -1.9123      0.00000
     12       1.7510      0.00000
     13       0.6395      0.00000
     14      -1.1787      0.00000
     15      -3.2842      0.00000
     16      -0.4106      0.00000

 k-point  99 :       0.0000   -0.4545    0.1818
  band No.  band energies     occupation 
      1      -1.2100      0.00000
      2       2.4632      0.00000
      3       1.0835      0.00000
      4      -2.4236      0.00000
      5      -2.4921      0.00000
      6      -0.4859      0.00000
      7       1.5263      0.00000
      8       1.9520      0.00000
      9      -1.0215      0.00000
     10       0.2443      0.00000
     11       0.8949      0.00000
     12      -0.8160      0.00000
     13       0.0361      0.00000
     14       2.8621      0.00000
     15      -0.0832      0.00000
     16      -1.3000      0.00000

 k-point 100 :       0.1818    0.0000   -0.4545
  band No.  band energies     occupation 
      1      -1.0859      0.00000
      2       2.5026      0.00000
      3      -1.6607      0.00000
      4       0.3131      0.00000
      5       0.0461      0.00000
      6      -0.7932      0.00000
      7      -2.0016      0.00000
      8       0.5215      0.00000
      9       0.7748      0.00000
     10       1.6365      0.00000
     11      -0.6777      0.00000
     12       2.0324      0.00000
     13       0.8553      0.00000
     14       0.1697      0.00000
     15       1.0485      0.00000
     16      -0.9347      0.00000

 k-point 101 :      -0.6364   -0.1818   -0.1818
  band No.  band energies     occupation 
      1       1.2102      0.00000
      2      -2.4630      0.00000
      3      -1.0833      0.00000
      4       2.4238      0.00000
      5       2.4923      0.00000
      6       0.4861      0.00000
      7      -1.5261      0.00000
      8      -1.9518      0.00000
      9       1.0217      0.00000
     10      -0.2441      0.00000
     11      -0.8948      0.00000
     12       0.8162      0.00000
     13      -0.0359      0.00000
     14      -2.8619      0.00000
     15       0.0834      0.00000
     16       1.3002      0.00000

 k-point 102 :       0.0000   -0.3636    0.1818
  band No.  band energies     occupation 
      1      -1.0605      0.00000
      2       2.7015      0.00000
      3       0.6826      0.00000
      4      -2.6903      0.00000
      5      -2.4725      0.00000
      6      -0.6887      0.00000
      7       1.9950      0.00000
      8       0.1034      0.00000
      9      -0.0758      0.00000
     10       1.4951      0.00000
     11      -0.0961      0.00000
     12       3.4222      0.00000
     13      -0.7786      0.00000
     14      -0.5042      0.00000
     15       0.1987      0.00000
     16       0.3748      0.00000

 k-point 103 :       0.1818    0.0000   -0.3636
  band No.  band energies     occupation 
      1      -0.6188      0.00000
      2       1.8555      0.00000
      3      -1.3874      0.00000
      4       0.2947      0.00000
      5       0.0060      0.00000
      6      -0.7975      0.00000
      7      -1.9027      0.00000
      8       1.1064      0.00000
      9       1.6236      0.00000
     10       0.3726      0.00000
     11      -1.2569      0.00000
     12       0.5675      0.00000
     13       1.7325      0.00000
     14       0.9759      0.00000
     15       0.5380      0.00000
     16      -0.9754      0.00000

 k-point 104 :      -0.5455   -0.1818   -0.1818
  band No.  band energies     occupation 
      1       1.0607      0.00000
      2      -2.7013      0.00000
      3      -0.6824      0.00000
      4       2.6905      0.00000
      5       2.4727      0.00000
      6       0.6888      0.00000
      7      -1.9949      0.00000
      8      -0.1032      0.00000
      9       0.0759      0.00000
     10      -1.4949      0.00000
     11       0.0962      0.00000
     12      -3.4220      0.00000
     13       0.7788      0.00000
     14       0.5045      0.00000
     15      -0.1986      0.00000
     16      -0.3746      0.00000

 k-point 105 :       0.0000   -0.2727    0.1818
  band No.  band energies     occupation 
      1      -0.5963      0.00000
      2       2.8563      0.00000
      3       0.0846      0.00000
      4      -3.0935      0.00000
      5      -2.3903      0.00000
      6       2.5772      0.00000
      7      -1.1920      0.00000
      8       0.6391      0.00000
      9      -0.2727      0.00000
     10       0.8998      0.00000
     11       1.5490      0.00000
     12       1.2562      0.00000
     13      -0.1034      0.00000
     14      -0.6569      0.00000
     15      -0.9707      0.00000
     16       1.7898      0.00000

 k-point 106 :       0.1818    0.0000   -0.2727
  band No.  band energies     occupation 
      1      -0.1768      0.00000
      2       1.1076      0.00000
      3      -1.0066      0.00000
      4       0.2034      0.00000
      5      -0.0621      0.00000
      6      -1.3671      0.00000
      7      -0.6819      0.00000
      8       0.8893      0.00000
      9       1.2004      0.00000
     10       0.3354      0.00000
     11      -0.2585      0.00000
     12      -0.8532      0.00000
     13       0.9038      0.00000
     14       0.5937      0.00000
     15       0.7182      0.00000
     16      -0.5337      0.00000

 k-point 107 :      -0.4545   -0.1818   -0.1818
  band No.  band energies     occupation 
      1       0.5965      0.00000
      2      -2.8561      0.00000
      3      -0.0844      0.00000
      4       3.0937      0.00000
      5       2.3904      0.00000
      6      -2.5770      0.00000
      7       1.1922      0.00000
      8      -0.6389      0.00000
      9       0.2728      0.00000
     10      -0.8996      0.00000
     11      -1.5488      0.00000
     12      -1.2560      0.00000
     13       0.1036      0.00000
     14       0.6570      0.00000
     15       0.9709      0.00000
     16      -1.7896      0.00000

 k-point 108 :       0.0000   -0.1818    0.1818
  band No.  band energies     occupation 
      1      -0.3282      0.00000
      2       3.3271      0.00000
      3      -0.5500      0.00000
      4      -3.6248      0.00000
      5      -2.0573      0.00000
      6       2.8278      0.00000
      7      -1.5419      0.00000
      8       0.4124      0.00000
      9      -0.0376      0.00000
     10       3.4349      0.00000
     11       1.1673      0.00000
     12      -2.3851      0.00000
     13      -2.2162      0.00000
     14       3.1705      0.00000
     15       0.8304      0.00000
     16       0.8381      0.00000

 k-point 109 :      -0.3636   -0.1818   -0.1818
  band No.  band energies     occupation 
      1       0.3284      0.00000
      2      -3.3269      0.00000
      3       0.5502      0.00000
      4       3.6250      0.00000
      5       2.0574      0.00000
      6      -2.8277      0.00000
      7       1.5421      0.00000
      8      -0.4123      0.00000
      9       0.0377      0.00000
     10      -3.4347      0.00000
     11      -1.1672      0.00000
     12       2.3852      0.00000
     13       2.2163      0.00000
     14      -3.1704      0.00000
     15      -0.8303      0.00000
     16      -0.8379      0.00000

 k-point 110 :       0.0000    0.2727    0.2727
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3      -2.0546      0.00000
      4       2.0548      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.1892      0.00000
      8      -0.1890      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       3.4471      0.00000
     13      -3.4470      0.00000
     14       0.0001      0.00000
     15      -0.7896      0.00000
     16       0.7898      0.00000

 k-point 111 :       0.0000    0.3636    0.2727
  band No.  band energies     occupation 
      1      -0.0470      0.00000
      2       0.1664      0.00000
      3       1.9050      0.00000
      4      -1.9514      0.00000
      5      -1.0338      0.00000
      6       0.9407      0.00000
      7      -0.1742      0.00000
      8       0.3276      0.00000
      9       0.0230      0.00000
     10      -0.0180      0.00000
     11      -1.2189      0.00000
     12       1.5465      0.00000
     13      -0.6581      0.00000
     14      -0.1539      0.00000
     15       1.5889      0.00000
     16      -0.5708      0.00000

 k-point 112 :       0.2727    0.0000    0.3636
  band No.  band energies     occupation 
      1      -0.1648      0.00000
      2       1.2413      0.00000
      3      -1.4485      0.00000
      4       0.0834      0.00000
      5       0.2473      0.00000
      6       0.1455      0.00000
      7      -0.6093      0.00000
      8      -1.4451      0.00000
      9       0.9224      0.00000
     10       1.9418      0.00000
     11       1.0476      0.00000
     12       0.0119      0.00000
     13      -2.0045      0.00000
     14      -0.7443      0.00000
     15       1.6333      0.00000
     16       1.9827      0.00000

 k-point 113 :       0.0909   -0.2727   -0.2727
  band No.  band energies     occupation 
      1       0.0472      0.00000
      2      -0.1661      0.00000
      3      -1.9049      0.00000
      4       1.9516      0.00000
      5       1.0340      0.00000
      6      -0.9405      0.00000
      7       0.1744      0.00000
      8      -0.3274      0.00000
      9      -0.0228      0.00000
     10       0.0181      0.00000
     11       1.2190      0.00000
     12      -1.5463      0.00000
     13       0.6582      0.00000
     14       0.1541      0.00000
     15      -1.5888      0.00000
     16       0.5709      0.00000

 k-point 114 :       0.0000    0.4545    0.2727
  band No.  band energies     occupation 
      1      -0.2928      0.00000
      2       0.7126      0.00000
      3       1.6637      0.00000
      4      -1.9565      0.00000
      5      -2.3748      0.00000
      6       2.1918      0.00000
      7      -0.2686      0.00000
      8       0.7498      0.00000
      9      -2.2775      0.00000
     10       1.3350      0.00000
     11      -1.6356      0.00000
     12       1.6820      0.00000
     13       0.0374      0.00000
     14      -0.4020      0.00000
     15       2.9904      0.00000
     16      -0.6822      0.00000

 k-point 115 :       0.2727    0.0000    0.4545
  band No.  band energies     occupation 
      1      -0.4664      0.00000
      2       1.8383      0.00000
      3      -1.6770      0.00000
      4       0.1283      0.00000
      5       0.1599      0.00000
      6       0.1053      0.00000
      7      -0.5413      0.00000
      8      -1.8437      0.00000
      9       0.4046      0.00000
     10       3.0218      0.00000
     11       0.6413      0.00000
     12       1.6725      0.00000
     13      -1.1408      0.00000
     14      -1.6413      0.00000
     15      -0.1356      0.00000
     16      -2.3819      0.00000

 k-point 116 :       0.1818   -0.2727   -0.2727
  band No.  band energies     occupation 
      1       0.2930      0.00000
      2      -0.7124      0.00000
      3      -1.6636      0.00000
      4       1.9567      0.00000
      5       2.3749      0.00000
      6      -2.1917      0.00000
      7       0.2688      0.00000
      8      -0.7496      0.00000
      9       2.2777      0.00000
     10      -1.3349      0.00000
     11       1.6358      0.00000
     12      -1.6817      0.00000
     13      -0.0373      0.00000
     14       0.4022      0.00000
     15      -2.9903      0.00000
     16       0.6823      0.00000

 k-point 117 :       0.0000   -0.4545    0.2727
  band No.  band energies     occupation 
      1      -1.1090      0.00000
      2       1.9958      0.00000
      3       1.2325      0.00000
      4      -2.0589      0.00000
      5      -2.5609      0.00000
      6       2.5540      0.00000
      7      -0.6236      0.00000
      8       1.2579      0.00000
      9      -0.7476      0.00000
     10      -0.0866      0.00000
     11      -0.7854      0.00000
     12      -0.0292      0.00000
     13       0.7179      0.00000
     14      -0.9098      0.00000
     15       1.2817      0.00000
     16       1.1242      0.00000

 k-point 118 :       0.2727    0.0000   -0.4545
  band No.  band energies     occupation 
      1      -0.9442      0.00000
      2       2.2108      0.00000
      3      -1.4460      0.00000
      4       0.1375      0.00000
      5       0.1022      0.00000
      6      -0.3316      0.00000
      7      -0.0537      0.00000
      8      -1.7826      0.00000
      9       0.5911      0.00000
     10       1.5261      0.00000
     11       2.3076      0.00000
     12      -0.5857      0.00000
     13       0.6995      0.00000
     14      -1.8042      0.00000
     15      -1.5562      0.00000
     16       1.2311      0.00000

 k-point 119 :      -0.7273   -0.2727   -0.2727
  band No.  band energies     occupation 
      1       1.1092      0.00000
      2      -1.9956      0.00000
      3      -1.2323      0.00000
      4       2.0591      0.00000
      5       2.5610      0.00000
      6      -2.5539      0.00000
      7       0.6238      0.00000
      8      -1.2578      0.00000
      9       0.7477      0.00000
     10       0.0868      0.00000
     11       0.7856      0.00000
     12       0.0293      0.00000
     13      -0.7177      0.00000
     14       0.9100      0.00000
     15      -1.2816      0.00000
     16      -1.1240      0.00000

 k-point 120 :       0.0000   -0.3636    0.2727
  band No.  band energies     occupation 
      1      -1.5400      0.00000
      2       3.0677      0.00000
      3       0.6222      0.00000
      4      -2.2682      0.00000
      5      -2.6178      0.00000
      6       2.0240      0.00000
      7       0.7284      0.00000
      8       1.1602      0.00000
      9      -0.3094      0.00000
     10      -0.6168      0.00000
     11      -0.9705      0.00000
     12       0.2066      0.00000
     13      -1.1041      0.00000
     14       0.7603      0.00000
     15       4.6606      0.00000
     16       0.7271      0.00000

 k-point 121 :       0.2727    0.0000   -0.3636
  band No.  band energies     occupation 
      1      -0.5557      0.00000
      2       1.4242      0.00000
      3      -0.9466      0.00000
      4       0.1026      0.00000
      5       0.0507      0.00000
      6      -1.4574      0.00000
      7      -1.6551      0.00000
      8       1.8743      0.00000
      9      -0.0765      0.00000
     10       1.3292      0.00000
     11      -0.9543      0.00000
     12       0.8803      0.00000
     13       1.9734      0.00000
     14      -0.2343      0.00000
     15       2.0899      0.00000
     16      -1.7363      0.00000

 k-point 122 :      -0.6364   -0.2727   -0.2727
  band No.  band energies     occupation 
      1       1.5402      0.00000
      2      -3.0675      0.00000
      3      -0.6220      0.00000
      4       2.2684      0.00000
      5       2.6179      0.00000
      6      -2.0239      0.00000
      7      -0.7282      0.00000
      8      -1.1600      0.00000
      9       0.3096      0.00000
     10       0.6169      0.00000
     11       0.9706      0.00000
     12      -0.2064      0.00000
     13       1.1042      0.00000
     14      -0.7602      0.00000
     15      -4.6604      0.00000
     16      -0.7270      0.00000

 k-point 123 :       0.0000   -0.2727    0.2727
  band No.  band energies     occupation 
      1      -0.9765      0.00000
      2       3.2239      0.00000
      3      -0.0386      0.00000
      4      -2.6104      0.00000
      5      -2.6697      0.00000
      6       2.7550      0.00000
      7      -1.0309      0.00000
      8       1.3171      0.00000
      9      -0.9516      0.00000
     10       1.2772      0.00000
     11      -3.2917      0.00000
     12       1.8758      0.00000
     13       3.7509      0.00000
     14      -2.0643      0.00000
     15       3.3594      0.00000
     16      -1.7571      0.00000

 k-point 124 :      -0.5455   -0.2727   -0.2727
  band No.  band energies     occupation 
      1       0.9767      0.00000
      2      -3.2237      0.00000
      3       0.0387      0.00000
      4       2.6106      0.00000
      5       2.6699      0.00000
      6      -2.7549      0.00000
      7       1.0311      0.00000
      8      -1.3169      0.00000
      9       0.9518      0.00000
     10      -1.2771      0.00000
     11       3.2918      0.00000
     12      -1.8757      0.00000
     13      -3.7507      0.00000
     14       2.0645      0.00000
     15      -3.3592      0.00000
     16       1.7572      0.00000

 k-point 125 :       0.0000    0.3636    0.3636
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3      -1.8153      0.00000
      4       1.8155      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.1074      0.00000
      8      -0.1072      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       1.5159      0.00000
     12      -1.5158      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.5880      0.00000

 k-point 126 :       0.0000    0.4545    0.3636
  band No.  band energies     occupation 
      1      -0.1094      0.00000
      2       0.1704      0.00000
      3       1.7995      0.00000
      4      -1.7827      0.00000
      5      -1.7265      0.00000
      6       1.6304      0.00000
      7      -0.1588      0.00000
      8       0.4683      0.00000
      9      -0.2778      0.00000
     10      -2.6821      0.00000
     11       0.2718      0.00000
     12       2.6708      0.00000
     13      -0.7935      0.00000
     14       0.5917      0.00000
     15      -0.4249      0.00000
     16       1.5199      0.00000

 k-point 127 :       0.3636    0.0000    0.4545
  band No.  band energies     occupation 
      1      -0.2645      0.00000
      2       0.7337      0.00000
      3      -0.6588      0.00000
      4       0.0396      0.00000
      5       0.1897      0.00000
      6      -0.0014      0.00000
      7      -0.4746      0.00000
      8      -1.4633      0.00000
      9       1.8749      0.00000
     10      -0.6304      0.00000
     11       1.2462      0.00000
     12       2.4050      0.00000
     13      -1.3257      0.00000
     14      -1.2851      0.00000
     15      -1.3605      0.00000
     16      -0.7756      0.00000

 k-point 128 :       0.0909   -0.3636   -0.3636
  band No.  band energies     occupation 
      1       0.1096      0.00000
      2      -0.1702      0.00000
      3      -1.7994      0.00000
      4       1.7829      0.00000
      5       1.7266      0.00000
      6      -1.6303      0.00000
      7       0.1590      0.00000
      8      -0.4681      0.00000
      9       0.2780      0.00000
     10       2.6823      0.00000
     11      -0.2716      0.00000
     12      -2.6706      0.00000
     13       0.7937      0.00000
     14      -0.5915      0.00000
     15       0.4251      0.00000
     16      -1.5198      0.00000

 k-point 129 :       0.0000   -0.4545    0.3636
  band No.  band energies     occupation 
      1      -0.9972      0.00000
      2       1.3070      0.00000
      3       1.6524      0.00000
      4      -1.8399      0.00000
      5      -2.4760      0.00000
      6       2.2907      0.00000
      7       1.2931      0.00000
      8      -0.2763      0.00000
      9      -0.7181      0.00000
     10      -0.6086      0.00000
     11      -0.6321      0.00000
     12       2.2938      0.00000
     13      -1.4790      0.00000
     14       0.6313      0.00000
     15      -2.1094      0.00000
     16       0.3833      0.00000

 k-point 130 :       0.3636    0.0000   -0.4545
  band No.  band energies     occupation 
      1      -0.7093      0.00000
      2       1.2031      0.00000
      3      -0.5956      0.00000
      4       0.0413      0.00000
      5       0.0705      0.00000
      6       0.0127      0.00000
      7      -1.4941      0.00000
      8      -0.4832      0.00000
      9       0.5012      0.00000
     10       1.3416      0.00000
     11       2.3418      0.00000
     12       0.9571      0.00000
     13      -0.4523      0.00000
     14      -2.0288      0.00000
     15      -1.6469      0.00000
     16       0.7292      0.00000

 k-point 131 :      -0.8182   -0.3636   -0.3636
  band No.  band energies     occupation 
      1       0.9975      0.00000
      2      -1.3068      0.00000
      3      -1.6522      0.00000
      4       1.8401      0.00000
      5       2.4761      0.00000
      6      -2.2905      0.00000
      7      -1.2929      0.00000
      8       0.2765      0.00000
      9       0.7183      0.00000
     10       0.6088      0.00000
     11       0.6322      0.00000
     12      -2.2936      0.00000
     13       1.4792      0.00000
     14      -0.6311      0.00000
     15       2.1096      0.00000
     16      -0.3831      0.00000

 k-point 132 :       0.0000   -0.3636    0.3636
  band No.  band energies     occupation 
      1      -2.3066      0.00000
      2       3.1895      0.00000
      3       1.1638      0.00000
      4      -1.9934      0.00000
      5      -2.5426      0.00000
      6       2.4315      0.00000
      7       2.5116      0.00000
      8      -1.8948      0.00000
      9       1.0552      0.00000
     10      -1.5143      0.00000
     11       0.0868      0.00000
     12      -2.7000      0.00000
     13      -0.3388      0.00000
     14       1.6178      0.00000
     15       2.3389      0.00000
     16      -4.5224      0.00000

 k-point 133 :      -0.7273   -0.3636   -0.3636
  band No.  band energies     occupation 
      1       2.3068      0.00000
      2      -3.1893      0.00000
      3      -1.1637      0.00000
      4       1.9935      0.00000
      5       2.5427      0.00000
      6      -2.4313      0.00000
      7      -2.5114      0.00000
      8       1.8951      0.00000
      9      -1.0550      0.00000
     10       1.5145      0.00000
     11      -0.0865      0.00000
     12       2.7002      0.00000
     13       0.3390      0.00000
     14      -1.6177      0.00000
     15      -2.3388      0.00000
     16       4.5226      0.00000

 k-point 134 :       0.0000    0.4545    0.4545
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3      -1.7138      0.00000
      4       1.7140      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.3824      0.00000
      8      -0.3822      0.00000
      9       0.1383      0.00000
     10      -0.1381      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16      -0.7977      0.00000

 k-point 135 :       0.0000   -0.4545    0.4545
  band No.  band energies     occupation 
      1      -3.1279      0.00000
      2       3.1799      0.00000
      3       1.7587      0.00000
      4      -1.7321      0.00000
      5      -2.4496      0.00000
      6       2.3529      0.00000
      7       1.5874      0.00000
      8      -0.1233      0.00000
      9      -0.9306      0.00000
     10      -1.2604      0.00000
     11      -3.7312      0.00000
     12       3.8550      0.00000
     13       4.7470      0.00000
     14      -4.3755      0.00000
     15      -3.1166      0.00000
     16       2.5664      0.00000

 k-point 136 :      -0.9091   -0.4545   -0.4545
  band No.  band energies     occupation 
      1       3.1281      0.00000
      2      -3.1797      0.00000
      3      -1.7586      0.00000
      4       1.7323      0.00000
      5       2.4497      0.00000
      6      -2.3528      0.00000
      7      -1.5872      0.00000
      8       0.1234      0.00000
      9       0.9308      0.00000
     10       1.2606      0.00000
     11       3.7314      0.00000
     12      -3.8549      0.00000
     13      -4.7467      0.00000
     14       4.3757      0.00000
     15       3.1167      0.00000
     16      -2.5662      0.00000

 k-point 137 :       0.0909    0.2727    0.1818
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0000      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 138 :       0.1818    0.0909    0.2727
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 139 :       0.0909    0.1818   -0.0909
  band No.  band energies     occupation 
      1      -0.1515      0.00000
      2       3.2541      0.00000
      3      -0.5354      0.00000
      4      -3.6811      0.00000
      5       0.7906      0.00000
      6      -0.8178      0.00000
      7       0.1587      0.00000
      8      -1.0537      0.00000
      9       0.4447      0.00000
     10       3.1815      0.00000
     11       0.7987      0.00000
     12      -2.6590      0.00000
     13      -1.3442      0.00000
     14       1.6493      0.00000
     15       2.9662      0.00000
     16      -0.1429      0.00000

 k-point 140 :       0.0909    0.3636    0.1818
  band No.  band energies     occupation 
      1      -0.0910      0.00000
      2       0.8250      0.00000
      3      -0.4681      0.00000
      4      -0.1687      0.00000
      5      -1.0909      0.00000
      6      -1.0032      0.00000
      7       0.7349      0.00000
      8       1.3921      0.00000
      9       0.0624      0.00000
     10       0.3620      0.00000
     11      -0.7772      0.00000
     12      -0.2074      0.00000
     13       0.3323      0.00000
     14       1.3883      0.00000
     15      -1.2870      0.00000
     16       0.5164      0.00000

 k-point 141 :       0.1818    0.0909    0.3636
  band No.  band energies     occupation 
      1      -0.1214      0.00000
      2       1.3406      0.00000
      3      -1.6576      0.00000
      4       0.5417      0.00000
      5      -1.1238      0.00000
      6       1.5623      0.00000
      7      -0.2698      0.00000
      8      -2.1778      0.00000
      9       2.1351      0.00000
     10       0.4227      0.00000
     11       0.2300      0.00000
     12      -1.0968      0.00000
     13      -0.0728      0.00000
     14       0.0466      0.00000
     15       0.5814      0.00000
     16       1.8193      0.00000

 k-point 142 :       0.0909    0.2727   -0.0909
  band No.  band energies     occupation 
      1      -0.3193      0.00000
      2       2.7248      0.00000
      3      -0.0162      0.00000
      4      -3.2958      0.00000
      5       0.6197      0.00000
      6      -1.4693      0.00000
      7      -0.0647      0.00000
      8      -0.2847      0.00000
      9       0.4303      0.00000
     10       3.3298      0.00000
     11       0.7141      0.00000
     12      -1.7715      0.00000
     13      -1.7462      0.00000
     14       2.6390      0.00000
     15       0.2834      0.00000
     16       1.7867      0.00000

 k-point 143 :       0.1818   -0.0909   -0.1818
  band No.  band energies     occupation 
      1       0.0912      0.00000
      2      -0.8248      0.00000
      3       0.4683      0.00000
      4       0.1689      0.00000
      5       1.0910      0.00000
      6       1.0034      0.00000
      7      -0.7347      0.00000
      8      -1.3920      0.00000
      9      -0.0623      0.00000
     10      -0.3618      0.00000
     11       0.7773      0.00000
     12       0.2075      0.00000
     13      -0.3322      0.00000
     14      -1.3882      0.00000
     15       1.2871      0.00000
     16      -0.5163      0.00000

 k-point 144 :      -0.2727   -0.1818   -0.3636
  band No.  band energies     occupation 
      1       0.1216      0.00000
      2      -1.3404      0.00000
      3       1.6578      0.00000
      4      -0.5415      0.00000
      5       1.1239      0.00000
      6      -1.5621      0.00000
      7       0.2699      0.00000
      8       2.1780      0.00000
      9      -2.1349      0.00000
     10      -0.4226      0.00000
     11      -0.2299      0.00000
     12       1.0969      0.00000
     13       0.0729      0.00000
     14      -0.0465      0.00000
     15      -0.5812      0.00000
     16      -1.8192      0.00000

 k-point 145 :       0.0909    0.4545    0.1818
  band No.  band energies     occupation 
      1      -0.3432      0.00000
      2       1.3617      0.00000
      3      -0.3014      0.00000
      4      -0.6253      0.00000
      5      -1.2369      0.00000
      6      -1.5328      0.00000
      7       0.4126      0.00000
      8       2.5260      0.00000
      9      -0.2835      0.00000
     10       0.1041      0.00000
     11       0.5478      0.00000
     12      -1.1914      0.00000
     13      -0.1863      0.00000
     14       1.7607      0.00000
     15       0.9508      0.00000
     16       0.4009      0.00000

 k-point 146 :       0.1818    0.0909    0.4545
  band No.  band energies     occupation 
      1      -0.3871      0.00000
      2       1.7813      0.00000
      3      -2.3008      0.00000
      4       1.1529      0.00000
      5      -1.4759      0.00000
      6       1.7162      0.00000
      7      -2.9235      0.00000
      8      -0.1341      0.00000
      9       2.7816      0.00000
     10       0.6460      0.00000
     11       0.5358      0.00000
     12      -1.1234      0.00000
     13       1.6289      0.00000
     14      -0.8346      0.00000
     15       1.1149      0.00000
     16      -0.7103      0.00000

 k-point 147 :       0.0909    0.3636   -0.0909
  band No.  band energies     occupation 
      1      -0.6270      0.00000
      2       2.4433      0.00000
      3       0.3979      0.00000
      4      -2.7646      0.00000
      5       0.3786      0.00000
      6      -2.2691      0.00000
      7       0.5520      0.00000
      8      -0.0884      0.00000
      9       0.1710      0.00000
     10       0.9381      0.00000
     11       3.2785      0.00000
     12       0.6927      0.00000
     13      -1.3287      0.00000
     14      -0.5670      0.00000
     15      -0.3500      0.00000
     16       1.3689      0.00000

 k-point 148 :       0.2727   -0.0909   -0.1818
  band No.  band energies     occupation 
      1       0.3434      0.00000
      2      -1.3616      0.00000
      3       0.3016      0.00000
      4       0.6255      0.00000
      5       1.2370      0.00000
      6       1.5330      0.00000
      7      -0.4124      0.00000
      8      -2.5258      0.00000
      9       0.2837      0.00000
     10      -0.1040      0.00000
     11      -0.5476      0.00000
     12       1.1916      0.00000
     13       0.1865      0.00000
     14      -1.7605      0.00000
     15      -0.9507      0.00000
     16      -0.4007      0.00000

 k-point 149 :      -0.3636   -0.2727   -0.4545
  band No.  band energies     occupation 
      1       0.3873      0.00000
      2      -1.7811      0.00000
      3       2.3010      0.00000
      4      -1.1527      0.00000
      5       1.4761      0.00000
      6      -1.7161      0.00000
      7       2.9237      0.00000
      8       0.1343      0.00000
      9      -2.7814      0.00000
     10      -0.6459      0.00000
     11      -0.5356      0.00000
     12       1.1235      0.00000
     13      -1.6287      0.00000
     14       0.8347      0.00000
     15      -1.1148      0.00000
     16       0.7105      0.00000

 k-point 150 :       0.0909   -0.4545    0.1818
  band No.  band energies     occupation 
      1      -0.9292      0.00000
      2       2.1558      0.00000
      3       0.0810      0.00000
      4      -1.3383      0.00000
      5      -0.7122      0.00000
      6      -1.8466      0.00000
      7       0.5239      0.00000
      8       2.2168      0.00000
      9      -0.5576      0.00000
     10       1.2242      0.00000
     11      -1.7897      0.00000
     12       1.4356      0.00000
     13      -0.4143      0.00000
     14       2.4225      0.00000
     15       0.3153      0.00000
     16       0.9119      0.00000

 k-point 151 :       0.1818    0.0909   -0.4545
  band No.  band energies     occupation 
      1      -0.9011      0.00000
      2       2.3043      0.00000
      3      -2.6708      0.00000
      4       1.5845      0.00000
      5      -1.5934      0.00000
      6       1.8151      0.00000
      7      -3.3543      0.00000
      8       0.2198      0.00000
      9       0.5606      0.00000
     10       2.3547      0.00000
     11       0.2399      0.00000
     12       1.4217      0.00000
     13       0.5669      0.00000
     14      -0.2060      0.00000
     15       0.2200      0.00000
     16      -0.1113      0.00000

 k-point 152 :       0.0909   -0.5455   -0.0909
  band No.  band energies     occupation 
      1      -1.1172      0.00000
      2       2.5837      0.00000
      3       0.4084      0.00000
      4      -2.1245      0.00000
      5       0.0218      0.00000
      6      -2.3068      0.00000
      7       0.5567      0.00000
      8       0.0044      0.00000
      9       1.3829      0.00000
     10       0.3242      0.00000
     11       0.8760      0.00000
     12      -0.2633      0.00000
     13       2.3035      0.00000
     14      -0.3172      0.00000
     15      -0.4008      0.00000
     16       0.4544      0.00000

 k-point 153 :      -0.6364   -0.0909   -0.1818
  band No.  band energies     occupation 
      1       0.9294      0.00000
      2      -2.1557      0.00000
      3      -0.0808      0.00000
      4       1.3385      0.00000
      5       0.7123      0.00000
      6       1.8468      0.00000
      7      -0.5237      0.00000
      8      -2.2166      0.00000
      9       0.5578      0.00000
     10      -1.2240      0.00000
     11       1.7898      0.00000
     12      -1.4354      0.00000
     13       0.4145      0.00000
     14      -2.4223      0.00000
     15      -0.3152      0.00000
     16      -0.9117      0.00000

 k-point 154 :       0.5455    0.6364    0.4545
  band No.  band energies     occupation 
      1       0.9013      0.00000
      2      -2.3041      0.00000
      3       2.6710      0.00000
      4      -1.5843      0.00000
      5       1.5936      0.00000
      6      -1.8150      0.00000
      7       3.3544      0.00000
      8      -0.2197      0.00000
      9      -0.5604      0.00000
     10      -2.3545      0.00000
     11      -0.2398      0.00000
     12      -1.4215      0.00000
     13      -0.5667      0.00000
     14       0.2062      0.00000
     15      -0.2199      0.00000
     16       0.1114      0.00000

 k-point 155 :       0.0909    0.3636    0.2727
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 156 :       0.2727    0.0909    0.3636
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 157 :       0.1818    0.2727   -0.0909
  band No.  band energies     occupation 
      1      -0.2582      0.00000
      2       2.5853      0.00000
      3      -0.4376      0.00000
      4      -2.6390      0.00000
      5       0.7067      0.00000
      6       0.4564      0.00000
      7      -2.8241      0.00000
      8       0.2008      0.00000
      9       0.4171      0.00000
     10       3.5596      0.00000
     11       1.5057      0.00000
     12      -2.7382      0.00000
     13      -2.0133      0.00000
     14       0.1994      0.00000
     15       3.0831      0.00000
     16       1.8851      0.00000

 k-point 158 :       0.0909    0.4545    0.2727
  band No.  band energies     occupation 
      1      -0.1558      0.00000
      2       0.6040      0.00000
      3       0.5638      0.00000
      4      -0.9458      0.00000
      5      -1.9431      0.00000
      6       1.8608      0.00000
      7      -0.0396      0.00000
      8       0.3058      0.00000
      9      -0.0749      0.00000
     10      -0.3572      0.00000
     11       0.2258      0.00000
     12      -1.1945      0.00000
     13       0.4964      0.00000
     14       1.3146      0.00000
     15       0.0618      0.00000
     16       0.5546      0.00000

 k-point 159 :       0.2727    0.0909    0.4545
  band No.  band energies     occupation 
      1      -0.2049      0.00000
      2       1.2682      0.00000
      3      -1.9281      0.00000
      4       0.9202      0.00000
      5      -0.2513      0.00000
      6       0.2047      0.00000
      7       0.3310      0.00000
      8      -2.4444      0.00000
      9       2.4248      0.00000
     10       0.3800      0.00000
     11       0.2684      0.00000
     12      -0.3084      0.00000
     13       1.4827      0.00000
     14      -1.5683      0.00000
     15       0.1162      0.00000
     16       1.0165      0.00000

 k-point 160 :       0.1818    0.3636   -0.0909
  band No.  band energies     occupation 
      1      -0.5262      0.00000
      2       2.5975      0.00000
      3      -0.4212      0.00000
      4      -2.2040      0.00000
      5       0.6591      0.00000
      6       0.1671      0.00000
      7      -2.5727      0.00000
      8       0.1972      0.00000
      9       0.6729      0.00000
     10       1.6196      0.00000
     11       3.2764      0.00000
     12      -0.8348      0.00000
     13      -1.3666      0.00000
     14       0.3856      0.00000
     15      -0.2029      0.00000
     16      -0.5094      0.00000

 k-point 161 :       0.1818   -0.1818   -0.2727
  band No.  band energies     occupation 
      1       0.1560      0.00000
      2      -0.6038      0.00000
      3      -0.5636      0.00000
      4       0.9459      0.00000
      5       1.9433      0.00000
      6      -1.8606      0.00000
      7       0.0397      0.00000
      8      -0.3057      0.00000
      9       0.0751      0.00000
     10       0.3574      0.00000
     11      -0.2256      0.00000
     12       1.1946      0.00000
     13      -0.4963      0.00000
     14      -1.3145      0.00000
     15      -0.0617      0.00000
     16      -0.5544      0.00000

 k-point 162 :      -0.3636   -0.1818   -0.4545
  band No.  band energies     occupation 
      1       0.2051      0.00000
      2      -1.2680      0.00000
      3       1.9283      0.00000
      4      -0.9200      0.00000
      5       0.2514      0.00000
      6      -0.2045      0.00000
      7      -0.3308      0.00000
      8       2.4446      0.00000
      9      -2.4246      0.00000
     10      -0.3798      0.00000
     11      -0.2682      0.00000
     12       0.3086      0.00000
     13      -1.4826      0.00000
     14       1.5685      0.00000
     15      -0.1161      0.00000
     16      -1.0163      0.00000

 k-point 163 :       0.0909   -0.4545    0.2727
  band No.  band energies     occupation 
      1      -0.6682      0.00000
      2       1.5555      0.00000
      3       0.8317      0.00000
      4      -1.7008      0.00000
      5      -2.4833      0.00000
      6       0.6343      0.00000
      7       1.7656      0.00000
      8       0.5344      0.00000
      9      -0.2507      0.00000
     10      -0.0380      0.00000
     11      -1.1604      0.00000
     12       0.0494      0.00000
     13       0.6777      0.00000
     14       1.2938      0.00000
     15       1.8029      0.00000
     16      -0.8613      0.00000

 k-point 164 :       0.2727    0.0909   -0.4545
  band No.  band energies     occupation 
      1      -0.6360      0.00000
      2       1.9727      0.00000
      3      -2.4200      0.00000
      4       1.2279      0.00000
      5      -0.1911      0.00000
      6      -0.4623      0.00000
      7       1.0000      0.00000
      8      -2.9205      0.00000
      9       0.0179      0.00000
     10       2.9569      0.00000
     11       1.6923      0.00000
     12      -0.4325      0.00000
     13       0.5029      0.00000
     14      -1.2179      0.00000
     15       0.4963      0.00000
     16      -0.9725      0.00000

 k-point 165 :       0.1818   -0.5455   -0.0909
  band No.  band energies     occupation 
      1      -0.9902      0.00000
      2       2.6266      0.00000
      3      -0.5112      0.00000
      4      -1.4173      0.00000
      5       0.4718      0.00000
      6      -2.8922      0.00000
      7       0.5819      0.00000
      8       0.2365      0.00000
      9       2.0062      0.00000
     10       0.1631      0.00000
     11       0.2852      0.00000
     12      -1.3150      0.00000
     13       3.2809      0.00000
     14      -0.7725      0.00000
     15       1.5761      0.00000
     16       0.1085      0.00000

 k-point 166 :      -0.7273   -0.1818   -0.2727
  band No.  band energies     occupation 
      1       0.6684      0.00000
      2      -1.5553      0.00000
      3      -0.8316      0.00000
      4       1.7010      0.00000
      5       2.4834      0.00000
      6      -0.6342      0.00000
      7      -1.7654      0.00000
      8      -0.5342      0.00000
      9       0.2509      0.00000
     10       0.0382      0.00000
     11       1.1605      0.00000
     12      -0.0493      0.00000
     13      -0.6775      0.00000
     14      -1.2937      0.00000
     15      -1.8027      0.00000
     16       0.8614      0.00000

 k-point 167 :       0.5455    0.7273    0.4545
  band No.  band energies     occupation 
      1       0.6362      0.00000
      2      -1.9725      0.00000
      3       2.4202      0.00000
      4      -1.2277      0.00000
      5       0.1913      0.00000
      6       0.4625      0.00000
      7      -0.9998      0.00000
      8       2.9207      0.00000
      9      -0.0178      0.00000
     10      -2.9567      0.00000
     11      -1.6922      0.00000
     12       0.4327      0.00000
     13      -0.5027      0.00000
     14       1.2181      0.00000
     15      -0.4961      0.00000
     16       0.9726      0.00000

 k-point 168 :       0.0909   -0.3636    0.2727
  band No.  band energies     occupation 
      1      -1.3965      0.00000
      2       2.7587      0.00000
      3       0.6733      0.00000
      4      -2.1739      0.00000
      5      -2.5858      0.00000
      6       0.5796      0.00000
      7       1.0271      0.00000
      8       2.2024      0.00000
      9      -0.7339      0.00000
     10      -0.2915      0.00000
     11       0.1705      0.00000
     12      -0.9811      0.00000
     13       0.2814      0.00000
     14       3.5571      0.00000
     15       0.2041      0.00000
     16      -1.0856      0.00000

 k-point 169 :       0.2727    0.0909   -0.3636
  band No.  band energies     occupation 
      1      -0.8872      0.00000
      2       2.1755      0.00000
      3      -2.0944      0.00000
      4       0.9778      0.00000
      5      -0.1293      0.00000
      6      -0.2180      0.00000
      7      -2.7247      0.00000
      8       1.9792      0.00000
      9      -1.4915      0.00000
     10       2.6094      0.00000
     11       0.9068      0.00000
     12       0.7498      0.00000
     13      -0.7787      0.00000
     14       1.8935      0.00000
     15      -0.2489      0.00000
     16      -1.4677      0.00000

 k-point 170 :       0.1818   -0.4545   -0.0909
  band No.  band energies     occupation 
      1      -1.0570      0.00000
      2       2.2808      0.00000
      3      -0.5748      0.00000
      4      -0.7479      0.00000
      5       0.3232      0.00000
      6      -2.6126      0.00000
      7      -0.1548      0.00000
      8       1.0991      0.00000
      9       1.8790      0.00000
     10      -0.2996      0.00000
     11      -1.1132      0.00000
     12       0.4040      0.00000
     13       2.4205      0.00000
     14       1.6502      0.00000
     15       0.1829      0.00000
     16       0.2246      0.00000

 k-point 171 :      -0.6364   -0.1818   -0.2727
  band No.  band energies     occupation 
      1       1.3968      0.00000
      2      -2.7585      0.00000
      3      -0.6731      0.00000
      4       2.1740      0.00000
      5       2.5859      0.00000
      6      -0.5795      0.00000
      7      -1.0270      0.00000
      8      -2.2022      0.00000
      9       0.7341      0.00000
     10       0.2917      0.00000
     11      -0.1704      0.00000
     12       0.9813      0.00000
     13      -0.2812      0.00000
     14      -3.5569      0.00000
     15      -0.2039      0.00000
     16       1.0857      0.00000

 k-point 172 :       0.4545    0.6364    0.3636
  band No.  band energies     occupation 
      1       0.8874      0.00000
      2      -2.1753      0.00000
      3       2.0946      0.00000
      4      -0.9776      0.00000
      5       0.1295      0.00000
      6       0.2181      0.00000
      7       2.7249      0.00000
      8      -1.9790      0.00000
      9       1.4916      0.00000
     10      -2.6092      0.00000
     11      -0.9067      0.00000
     12      -0.7496      0.00000
     13       0.7789      0.00000
     14      -1.8933      0.00000
     15       0.2490      0.00000
     16       1.4678      0.00000

 k-point 173 :       0.0909   -0.2727    0.2727
  band No.  band energies     occupation 
      1      -0.9831      0.00000
      2       2.9579      0.00000
      3       0.1856      0.00000
      4      -2.5530      0.00000
      5      -2.6467      0.00000
      6       0.7688      0.00000
      7       0.8099      0.00000
      8       0.0510      0.00000
      9       0.5266      0.00000
     10       1.2287      0.00000
     11      -1.0195      0.00000
     12       2.6508      0.00000
     13       0.1130      0.00000
     14       0.3362      0.00000
     15       0.2920      0.00000
     16       0.4772      0.00000

 k-point 174 :       0.2727    0.0909   -0.2727
  band No.  band energies     occupation 
      1      -0.3112      0.00000
      2       1.2816      0.00000
      3      -1.3780      0.00000
      4       0.5328      0.00000
      5      -0.1744      0.00000
      6      -0.1135      0.00000
      7       0.8229      0.00000
      8      -2.8928      0.00000
      9       2.5502      0.00000
     10      -0.0486      0.00000
     11      -0.5825      0.00000
     12       0.1778      0.00000
     13       2.4738      0.00000
     14      -0.7504      0.00000
     15       1.4400      0.00000
     16      -1.3745      0.00000

 k-point 175 :       0.1818   -0.3636   -0.0909
  band No.  band energies     occupation 
      1      -0.3148      0.00000
      2       1.0643      0.00000
      3      -0.4558      0.00000
      4      -0.2894      0.00000
      5       0.2264      0.00000
      6      -2.3017      0.00000
      7       1.5594      0.00000
      8       0.6524      0.00000
      9       0.8563      0.00000
     10      -0.8156      0.00000
     11      -1.3603      0.00000
     12      -0.5471      0.00000
     13       1.1607      0.00000
     14       2.0663      0.00000
     15       1.7179      0.00000
     16      -1.9213      0.00000

 k-point 176 :      -0.5455   -0.1818   -0.2727
  band No.  band energies     occupation 
      1       0.9833      0.00000
      2      -2.9577      0.00000
      3      -0.1855      0.00000
      4       2.5532      0.00000
      5       2.6468      0.00000
      6      -0.7687      0.00000
      7      -0.8097      0.00000
      8      -0.0508      0.00000
      9      -0.5265      0.00000
     10      -1.2285      0.00000
     11       1.0196      0.00000
     12      -2.6506      0.00000
     13      -0.1128      0.00000
     14      -0.3360      0.00000
     15      -0.2919      0.00000
     16      -0.4771      0.00000

 k-point 177 :       0.3636    0.5455    0.2727
  band No.  band energies     occupation 
      1       0.3114      0.00000
      2      -1.2813      0.00000
      3       1.3782      0.00000
      4      -0.5326      0.00000
      5       0.1745      0.00000
      6       0.1136      0.00000
      7      -0.8227      0.00000
      8       2.8929      0.00000
      9      -2.5500      0.00000
     10       0.0487      0.00000
     11       0.5827      0.00000
     12      -0.1776      0.00000
     13      -2.4737      0.00000
     14       0.7506      0.00000
     15      -1.4399      0.00000
     16       1.3747      0.00000

 k-point 178 :       0.0909   -0.1818    0.2727
  band No.  band energies     occupation 
      1      -0.5640      0.00000
      2       3.1741      0.00000
      3      -0.3612      0.00000
      4      -2.9694      0.00000
      5      -2.5695      0.00000
      6       1.0377      0.00000
      7       0.2045      0.00000
      8       0.3141      0.00000
      9       0.4302      0.00000
     10       1.4321      0.00000
     11       2.4106      0.00000
     12      -1.6039      0.00000
     13       1.5023      0.00000
     14      -0.8756      0.00000
     15      -0.1466      0.00000
     16       1.7833      0.00000

 k-point 179 :       0.2727    0.0909   -0.1818
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.1976      0.00000

 k-point 180 :      -0.4545   -0.1818   -0.2727
  band No.  band energies     occupation 
      1       0.5642      0.00000
      2      -3.1739      0.00000
      3       0.3614      0.00000
      4       2.9696      0.00000
      5       2.5697      0.00000
      6      -1.0375      0.00000
      7      -0.2044      0.00000
      8      -0.3139      0.00000
      9      -0.4300      0.00000
     10      -1.4319      0.00000
     11      -2.4104      0.00000
     12       1.6040      0.00000
     13      -1.5021      0.00000
     14       0.8757      0.00000
     15       0.1468      0.00000
     16      -1.7831      0.00000

 k-point 181 :       0.0909    0.4545    0.3636
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 182 :       0.3636    0.0909    0.4545
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 183 :       0.2727    0.3636   -0.0909
  band No.  band energies     occupation 
      1      -0.4150      0.00000
      2       1.7537      0.00000
      3      -0.2325      0.00000
      4      -1.5514      0.00000
      5       0.6272      0.00000
      6      -0.0539      0.00000
      7      -2.4825      0.00000
      8       0.0738      0.00000
      9       0.7174      0.00000
     10       2.3083      0.00000
     11       2.7795      0.00000
     12      -0.8911      0.00000
     13       0.1451      0.00000
     14      -1.5943      0.00000
     15       0.4275      0.00000
     16      -2.2633      0.00000

 k-point 184 :       0.0909   -0.4545    0.3636
  band No.  band energies     occupation 
      1      -0.3720      0.00000
      2       0.6616      0.00000
      3       1.4319      0.00000
      4      -1.6680      0.00000
      5      -2.3034      0.00000
      6       2.2161      0.00000
      7       0.1102      0.00000
      8       0.5445      0.00000
      9      -0.5321      0.00000
     10      -0.1267      0.00000
     11      -0.5906      0.00000
     12       1.2414      0.00000
     13      -0.7155      0.00000
     14      -0.1645      0.00000
     15       0.1987      0.00000
     16       0.2860      0.00000

 k-point 185 :       0.3636    0.0909   -0.4545
  band No.  band energies     occupation 
      1      -0.3387      0.00000
      2       0.9401      0.00000
      3      -1.3102      0.00000
      4       0.7326      0.00000
      5      -0.0603      0.00000
      6       0.0251      0.00000
      7       0.1398      0.00000
      8      -1.8999      0.00000
      9      -0.4564      0.00000
     10       2.5101      0.00000
     11       2.2018      0.00000
     12       0.2392      0.00000
     13      -1.1392      0.00000
     14      -1.5673      0.00000
     15      -0.2736      0.00000
     16      -0.1849      0.00000

 k-point 186 :       0.2727   -0.5455   -0.0909
  band No.  band energies     occupation 
      1      -0.8379      0.00000
      2       2.0437      0.00000
      3      -0.5642      0.00000
      4      -0.9078      0.00000
      5       0.3901      0.00000
      6      -0.0482      0.00000
      7      -2.2939      0.00000
      8      -0.1147      0.00000
      9       2.5855      0.00000
     10       0.4277      0.00000
     11      -0.2445      0.00000
     12       2.1047      0.00000
     13       0.8044      0.00000
     14      -1.2513      0.00000
     15      -3.2679      0.00000
     16       1.1346      0.00000

 k-point 187 :      -0.8182   -0.2727   -0.3636
  band No.  band energies     occupation 
      1       0.3722      0.00000
      2      -0.6614      0.00000
      3      -1.4317      0.00000
      4       1.6682      0.00000
      5       2.3035      0.00000
      6      -2.2160      0.00000
      7      -0.1100      0.00000
      8      -0.5444      0.00000
      9       0.5323      0.00000
     10       0.1268      0.00000
     11       0.5908      0.00000
     12      -1.2412      0.00000
     13       0.7156      0.00000
     14       0.1647      0.00000
     15      -0.1986      0.00000
     16      -0.2858      0.00000

 k-point 188 :       0.5455    0.8182    0.4545
  band No.  band energies     occupation 
      1       0.3389      0.00000
      2      -0.9399      0.00000
      3       1.3104      0.00000
      4      -0.7325      0.00000
      5       0.0604      0.00000
      6      -0.0249      0.00000
      7      -0.1396      0.00000
      8       1.9001      0.00000
      9       0.4565      0.00000
     10      -2.5099      0.00000
     11      -2.2017      0.00000
     12      -0.2390      0.00000
     13       1.1393      0.00000
     14       1.5675      0.00000
     15       0.2738      0.00000
     16       0.1850      0.00000

 k-point 189 :       0.0909   -0.3636    0.3636
  band No.  band energies     occupation 
      1      -1.6967      0.00000
      2       2.5347      0.00000
      3       1.1612      0.00000
      4      -2.0021      0.00000
      5      -2.5039      0.00000
      6       2.6010      0.00000
      7       0.1279      0.00000
      8       0.6245      0.00000
      9      -0.4862      0.00000
     10      -0.2676      0.00000
     11       0.0423      0.00000
     12      -1.1662      0.00000
     13       2.2005      0.00000
     14      -2.0313      0.00000
     15       0.0323      0.00000
     16      -1.2246      0.00000

 k-point 190 :       0.3636    0.0909   -0.3636
  band No.  band energies     occupation 
      1      -0.7016      0.00000
      2       1.3391      0.00000
      3      -1.0266      0.00000
      4       0.4358      0.00000
      5      -0.0217      0.00000
      6      -0.4316      0.00000
      7       0.6267      0.00000
      8       0.2883      0.00000
      9      -2.8508      0.00000
     10       2.3658      0.00000
     11       2.6517      0.00000
     12      -1.2621      0.00000
     13       0.0363      0.00000
     14      -1.9030      0.00000
     15       0.3104      0.00000
     16       0.2560      0.00000

 k-point 191 :       0.2727   -0.4545   -0.0909
  band No.  band energies     occupation 
      1      -1.0411      0.00000
      2       1.8067      0.00000
      3      -0.4962      0.00000
      4      -0.3619      0.00000
      5       0.1571      0.00000
      6      -0.3306      0.00000
      7      -1.7116      0.00000
      8       1.2850      0.00000
      9       1.1317      0.00000
     10      -0.4850      0.00000
     11       0.5566      0.00000
     12      -1.2050      0.00000
     13       0.2372      0.00000
     14       2.4793      0.00000
     15       1.0557      0.00000
     16      -3.5549      0.00000

 k-point 192 :      -0.7273   -0.2727   -0.3636
  band No.  band energies     occupation 
      1       1.6969      0.00000
      2      -2.5344      0.00000
      3      -1.1611      0.00000
      4       2.0023      0.00000
      5       2.5040      0.00000
      6      -2.6008      0.00000
      7      -0.1277      0.00000
      8      -0.6243      0.00000
      9       0.4863      0.00000
     10       0.2678      0.00000
     11      -0.0421      0.00000
     12       1.1663      0.00000
     13      -2.2003      0.00000
     14       2.0315      0.00000
     15      -0.0321      0.00000
     16       1.2248      0.00000

 k-point 193 :       0.4545    0.7273    0.3636
  band No.  band energies     occupation 
      1       0.7018      0.00000
      2      -1.3389      0.00000
      3       1.0268      0.00000
      4      -0.4357      0.00000
      5       0.0219      0.00000
      6       0.4318      0.00000
      7      -0.6265      0.00000
      8      -0.2881      0.00000
      9       2.8509      0.00000
     10      -2.3656      0.00000
     11      -2.6515      0.00000
     12       1.2622      0.00000
     13      -0.0361      0.00000
     14       1.9032      0.00000
     15      -0.3102      0.00000
     16      -0.2558      0.00000

 k-point 194 :       0.0909   -0.2727    0.3636
  band No.  band energies     occupation 
      1      -1.5575      0.00000
      2       3.1396      0.00000
      3       0.5066      0.00000
      4      -2.2462      0.00000
      5      -2.6078      0.00000
      6       1.4279      0.00000
      7       0.0371      0.00000
      8       2.2296      0.00000
      9      -0.5690      0.00000
     10       0.0406      0.00000
     11      -3.3161      0.00000
     12      -0.2776      0.00000
     13       1.6487      0.00000
     14       3.3816      0.00000
     15       0.6950      0.00000
     16       2.2361      0.00000

 k-point 195 :       0.3636    0.0909   -0.2727
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 196 :      -0.6364   -0.2727   -0.3636
  band No.  band energies     occupation 
      1       1.5577      0.00000
      2      -3.1394      0.00000
      3      -0.5065      0.00000
      4       2.2464      0.00000
      5       2.6080      0.00000
      6      -1.4277      0.00000
      7      -0.0369      0.00000
      8      -2.2295      0.00000
      9       0.5692      0.00000
     10      -0.0404      0.00000
     11       3.3162      0.00000
     12       0.2778      0.00000
     13      -1.6486      0.00000
     14      -3.3814      0.00000
     15      -0.6948      0.00000
     16      -2.2359      0.00000

 k-point 197 :       0.0909   -0.4545    0.4545
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 198 :       0.4545    0.0909   -0.4545
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 199 :       0.3636   -0.5455   -0.0909
  band No.  band energies     occupation 
      1      -0.6659      0.00000
      2       1.0859      0.00000
      3       0.1158      0.00000
      4      -0.6835      0.00000
      5       0.5032      0.00000
      6      -0.3195      0.00000
      7      -2.1243      0.00000
      8      -0.4823      0.00000
      9       3.1956      0.00000
     10      -0.6772      0.00000
     11       0.2585      0.00000
     12      -0.1755      0.00000
     13       3.7013      0.00000
     14      -3.6428      0.00000
     15      -2.4987      0.00000
     16       1.9727      0.00000

 k-point 200 :       0.0909   -0.3636    0.4545
  band No.  band energies     occupation 
      1      -2.8816      0.00000
      2       3.1297      0.00000
      3       1.6701      0.00000
      4      -1.8691      0.00000
      5      -2.4171      0.00000
      6       2.3271      0.00000
      7       0.7567      0.00000
      8      -0.3434      0.00000
      9      -0.0470      0.00000
     10      -0.5523      0.00000
     11       0.3390      0.00000
     12       0.6235      0.00000
     13      -0.1594      0.00000
     14      -1.7002      0.00000
     15      -2.6134      0.00000
     16       2.5634      0.00000

 k-point 201 :       0.4545    0.0909   -0.3636
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 202 :      -0.8182   -0.3636   -0.4545
  band No.  band energies     occupation 
      1       2.8818      0.00000
      2      -3.1295      0.00000
      3      -1.6699      0.00000
      4       1.8693      0.00000
      5       2.4173      0.00000
      6      -2.3269      0.00000
      7      -0.7565      0.00000
      8       0.3436      0.00000
      9       0.0472      0.00000
     10       0.5525      0.00000
     11      -0.3388      0.00000
     12      -0.6233      0.00000
     13       0.1596      0.00000
     14       1.7004      0.00000
     15       2.6136      0.00000
     16      -2.5633      0.00000

 k-point 203 :       0.1818   -0.4545    0.3636
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 204 :       0.3636    0.1818   -0.4545
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 205 :       0.1818   -0.6364   -0.1818
  band No.  band energies     occupation 
      1      -0.9110      0.00000
      2       2.8041      0.00000
      3      -0.0014      0.00000
      4      -2.2682      0.00000
      5       0.9155      0.00000
      6      -1.0574      0.00000
      7      -1.5707      0.00000
      8       0.2838      0.00000
      9       1.8995      0.00000
     10       0.6087      0.00000
     11      -2.0971      0.00000
     12      -0.2039      0.00000
     13       1.3345      0.00000
     14       2.9620      0.00000
     15      -0.1101      0.00000
     16      -1.6614      0.00000

 k-point 206 :       0.1818   -0.3636    0.3636
  band No.  band energies     occupation 
      1      -0.7474      0.00000
      2       1.3787      0.00000
      3       0.3153      0.00000
      4      -0.9820      0.00000
      5      -2.7294      0.00000
      6       0.9163      0.00000
      7       1.8616      0.00000
      8       0.0306      0.00000
      9       0.3184      0.00000
     10      -0.3863      0.00000
     11      -0.0602      0.00000
     12      -0.9457      0.00000
     13       0.8738      0.00000
     14       0.6846      0.00000
     15       0.2281      0.00000
     16       2.5028      0.00000

 k-point 207 :       0.3636    0.1818   -0.3636
  band No.  band energies     occupation 
      1      -0.5082      0.00000
      2       1.2020      0.00000
      3      -1.4138      0.00000
      4       0.7857      0.00000
      5       0.9074      0.00000
      6      -1.7384      0.00000
      7       1.1116      0.00000
      8      -0.1493      0.00000
      9      -2.3918      0.00000
     10       2.3285      0.00000
     11       2.4320      0.00000
     12      -1.2744      0.00000
     13      -1.0888      0.00000
     14      -0.0965      0.00000
     15      -0.3445      0.00000
     16       1.5504      0.00000

 k-point 208 :       0.1818   -0.5455   -0.1818
  band No.  band energies     occupation 
      1      -1.4634      0.00000
      2       2.7660      0.00000
      3       0.3449      0.00000
      4      -1.8140      0.00000
      5      -0.2210      0.00000
      6      -1.8658      0.00000
      7       0.4806      0.00000
      8       1.7431      0.00000
      9       0.3770      0.00000
     10       0.1192      0.00000
     11      -0.0119      0.00000
     12      -1.5566      0.00000
     13      -0.8175      0.00000
     14       3.4644      0.00000
     15       1.3004      0.00000
     16      -0.4892      0.00000

 k-point 209 :      -0.7273   -0.1818   -0.3636
  band No.  band energies     occupation 
      1       0.7476      0.00000
      2      -1.3785      0.00000
      3      -0.3151      0.00000
      4       0.9822      0.00000
      5       2.7295      0.00000
      6      -0.9161      0.00000
      7      -1.8615      0.00000
      8      -0.0305      0.00000
      9      -0.3182      0.00000
     10       0.3865      0.00000
     11       0.0603      0.00000
     12       0.9458      0.00000
     13      -0.8737      0.00000
     14      -0.6844      0.00000
     15      -0.2280      0.00000
     16      -2.5026      0.00000

 k-point 210 :       0.5455    0.7273    0.3636
  band No.  band energies     occupation 
      1       0.5084      0.00000
      2      -1.2018      0.00000
      3       1.4139      0.00000
      4      -0.7855      0.00000
      5      -0.9072      0.00000
      6       1.7385      0.00000
      7      -1.1115      0.00000
      8       0.1494      0.00000
      9       2.3920      0.00000
     10      -2.3283      0.00000
     11      -2.4319      0.00000
     12       1.2745      0.00000
     13       1.0890      0.00000
     14       0.0967      0.00000
     15       0.3446      0.00000
     16      -1.5502      0.00000

 k-point 211 :       0.1818   -0.3636    0.4545
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 212 :       0.4545    0.1818   -0.3636
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 213 :       0.2727   -0.5455   -0.1818
  band No.  band energies     occupation 
      1      -1.4366      0.00000
      2       2.1439      0.00000
      3       0.5857      0.00000
      4      -1.4105      0.00000
      5       0.8233      0.00000
      6      -0.7218      0.00000
      7      -1.9726      0.00000
      8       1.8198      0.00000
      9       0.5829      0.00000
     10      -0.2022      0.00000
     11       0.4416      0.00000
     12      -0.3514      0.00000
     13      -2.9174      0.00000
     14       3.8256      0.00000
     15       0.0306      0.00000
     16       1.0535      0.00000

 k-point 214 :       0.1818   -0.2727    0.4545
  band No.  band energies     occupation 
      1      -2.2726      0.00000
      2       2.8610      0.00000
      3       1.2237      0.00000
      4      -1.8548      0.00000
      5      -2.5915      0.00000
      6       2.7925      0.00000
      7       0.0623      0.00000
      8      -0.1420      0.00000
      9       0.2764      0.00000
     10      -0.2168      0.00000
     11       0.4141      0.00000
     12      -0.3288      0.00000
     13      -3.4660      0.00000
     14       2.1928      0.00000
     15       0.6863      0.00000
     16       2.7009      0.00000

 k-point 215 :       0.4545    0.1818   -0.2727
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point 216 :      -0.7273   -0.2727   -0.4545
  band No.  band energies     occupation 
      1       2.2728      0.00000
      2      -2.8608      0.00000
      3      -1.2236      0.00000
      4       1.8550      0.00000
      5       2.5917      0.00000
      6      -2.7923      0.00000
      7      -0.0622      0.00000
      8       0.1422      0.00000
      9      -0.2762      0.00000
     10       0.2169      0.00000
     11      -0.4139      0.00000
     12       0.3289      0.00000
     13       3.4661      0.00000
     14      -2.1927      0.00000
     15      -0.6861      0.00000
     16      -2.7007      0.00000


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


    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.6267: real time      0.6262
    STRESS:  cpu time      1.7735: real time      1.7721
    FORCOR:  cpu time      0.0053: real time      0.0053
    OFIELD:  cpu time      0.0009: real time      0.0009
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.6267: real time      0.6261
    STRESS:  cpu time      1.7791: real time      1.7777
    FORCOR:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0015: real time      0.0015
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.6266: real time      0.6263
    STRESS:  cpu time      1.7811: real time      1.7797
    FORCOR:  cpu time      0.0049: real time      0.0049
    OFIELD:  cpu time      0.0010: real time      0.0010
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.6270: real time      0.6265
    STRESS:  cpu time      1.7880: real time      1.7867
    FORCOR:  cpu time      0.0055: real time      0.0055
    OFIELD:  cpu time      0.0010: real time      0.0010

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00305  0.00000  0.00000
     0.00000  0.00224  8.77673
     0.00000  8.77673  0.00224


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000       -13.043568     -0.000000     -0.000000
      1.36723      1.36723      1.36723        13.043568      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000




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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



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



 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000     8.77673     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000     8.77673
  z     0.00000     0.00000     0.00000     8.77673     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000    -8.77673    -0.00000
  y     0.00000     0.00000    -0.00000     0.00000    -0.00000    -8.77673
  z    -0.00000    -0.00000     0.00000    -8.77673    -0.00000     0.00000


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X   -13.043568   -0.000000    0.000000   13.043568    0.000000   -0.000000
  1Y    -0.000000  -13.043568    0.000000    0.000000   13.043568   -0.000000
  1Z     0.000000    0.000000  -13.043568   -0.000000   -0.000000   13.043568
  2X    13.043568    0.000000   -0.000000  -13.043568   -0.000000    0.000000
  2Y     0.000000   13.043568   -0.000000   -0.000000  -13.043568    0.000000
  2Z    -0.000000   -0.000000   13.043568    0.000000    0.000000  -13.043568
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   15.066998 THz    94.668738 2PiTHz  502.580944 cm-1    62.312067 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.080097    0.702556    0.000000  
      1.367231  1.367231  1.367231    -0.080097   -0.702556    0.000000  
 
   2 f  =   15.066998 THz    94.668738 2PiTHz  502.580944 cm-1    62.312067 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.000000    0.000000   -0.707107  
      1.367231  1.367231  1.367231    -0.000000    0.000000    0.707107  
 
   3 f  =   15.066998 THz    94.668738 2PiTHz  502.580944 cm-1    62.312067 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.702556    0.080097    0.000000  
      1.367231  1.367231  1.367231     0.702556   -0.080097    0.000000  
 
   4 f  =    0.000000 THz     0.000001 2PiTHz    0.000007 cm-1     0.000001 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.707107   -0.000000    0.000000  
      1.367231  1.367231  1.367231     0.707107   -0.000000    0.000000  
 
   5 f  =    0.000000 THz     0.000000 2PiTHz    0.000000 cm-1     0.000000 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.000000   -0.000000    0.707107  
      1.367231  1.367231  1.367231     0.000000    0.000000    0.707107  
 
   6 f/i=    0.000000 THz     0.000000 2PiTHz    0.000000 cm-1     0.000000 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.000000   -0.707107   -0.000000  
      1.367231  1.367231  1.367231    -0.000000   -0.707107   -0.000000  
 


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



 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX          -0.0000     -0.0000      0.0000     -0.0000      0.0000      0.0000
 YY          -0.0000     -0.0000     -0.0000     -0.0000      0.0000      0.0000
 ZZ           0.0000     -0.0000     -0.0000     -0.0000      0.0000     -0.0000
 XY          -0.0000     -0.0000     -0.0000   -231.3839      0.0000      0.0000
 YZ           0.0000      0.0000      0.0000      0.0000   -231.3839     -0.0000
 ZX           0.0000      0.0000     -0.0000      0.0000     -0.0000   -231.3839
 --------------------------------------------------------------------------------



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


     LOOP+:  cpu time     77.3722: real time     77.3671
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.751   0.928   0.000   1.679
    2        0.751   0.928   0.000   1.679
--------------------------------------------------
tot          1.502   1.856   0.000   3.357
 

 total amount of memory used by VASP MPI-rank0    71837. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4494. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      18049. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       82.811
                            User time (sec):       81.253
                          System time (sec):        1.558
                         Elapsed time (sec):       83.251
  
                   Maximum memory used (kb):     1797312.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       517547
                          Major page faults:           44
                 Voluntary context switches:         4246
