 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.25  12:42:21
 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-primitive-scf
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LORBIT = 11
   NBANDS = 24
   NEDOS = 2001
   ICORELEVEL = 1
   ADDGRID = .TRUE.

 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: Si2
  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 2.36   2 2.36   2 2.36   2 2.36
   2  0.250  0.250  0.250-   1 2.36   1 2.36   1 2.36   1 2.36
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     3.8671145986
 C/A-ratio  =     1.4071247279
  
  Lattice vectors:
  
 A1 = (  -2.7207562888,   0.0000000000,  -2.7344629563)
 A2 = (  -2.7207562888,   0.0000000000,   2.7344629563)
 A3 = (   2.7207562888,   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 
 body centered tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_2d.
 The point group associated with its full space group is D_4h.


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 
 body centered tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_2d.
 The point group associated with its full space group is D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.6878

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.183772432  0.182851261  0.182851261
     2.720756289  0.000000000  2.734462956     0.183772432 -0.182851261  0.182851261
     2.720756289  2.734462956  0.000000000     0.183772432  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.857434697  3.857434697     0.317240404  0.317240404  0.317240404

  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)
    -0.016706585  0.016622842  0.016622842     0.090909091 -0.000000000 -0.000000000
     0.016706585 -0.016622842  0.016622842    -0.000000000  0.090909091  0.000000000
     0.016706585  0.016622842 -0.016622842     0.000000000  0.000000000  0.090909091

  Length of vectors
     0.028840037  0.028840037  0.028840037

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    126 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      4.000000
  0.181818  0.090909  0.000000     16.000000
  0.272727  0.090909  0.000000     16.000000
  0.363636  0.090909  0.000000     16.000000
  0.454545  0.090909  0.000000     16.000000
 -0.454545  0.090909  0.000000     16.000000
 -0.363636  0.090909  0.000000     16.000000
 -0.272727  0.090909  0.000000     16.000000
 -0.181818  0.090909  0.000000     16.000000
 -0.090909  0.090909  0.000000      8.000000
  0.181818  0.181818  0.000000      4.000000
  0.272727  0.181818  0.000000     16.000000
  0.363636  0.181818  0.000000     16.000000
  0.454545  0.181818  0.000000     16.000000
 -0.454545  0.181818  0.000000     16.000000
 -0.363636  0.181818  0.000000     16.000000
 -0.272727  0.181818  0.000000     16.000000
 -0.181818  0.181818  0.000000      8.000000
  0.272727  0.272727  0.000000      4.000000
  0.363636  0.272727  0.000000     16.000000
  0.454545  0.272727  0.000000     16.000000
 -0.454545  0.272727  0.000000     16.000000
 -0.363636  0.272727  0.000000     16.000000
 -0.272727  0.272727  0.000000      8.000000
  0.363636  0.363636  0.000000      4.000000
  0.454545  0.363636  0.000000     16.000000
 -0.454545  0.363636  0.000000     16.000000
 -0.363636  0.363636  0.000000      8.000000
  0.454545  0.454545  0.000000      4.000000
 -0.454545  0.454545  0.000000      8.000000
  0.000000  0.090909  0.090909      2.000000
  0.181818  0.090909  0.090909      4.000000
  0.272727  0.090909  0.090909      8.000000
  0.363636  0.090909  0.090909      8.000000
  0.454545  0.090909  0.090909      8.000000
 -0.454545  0.090909  0.090909      8.000000
 -0.363636  0.090909  0.090909      8.000000
 -0.272727  0.090909  0.090909      8.000000
 -0.181818  0.090909  0.090909      8.000000
 -0.090909  0.090909  0.090909      8.000000
  0.272727  0.181818  0.090909      8.000000
  0.363636  0.181818  0.090909     16.000000
  0.454545  0.181818  0.090909     16.000000
 -0.454545  0.181818  0.090909     16.000000
 -0.363636  0.181818  0.090909     16.000000
 -0.272727  0.181818  0.090909     16.000000
 -0.181818  0.181818  0.090909     16.000000
 -0.090909  0.181818  0.090909      8.000000
  0.181818  0.272727  0.090909      8.000000
  0.363636  0.272727  0.090909      8.000000
  0.454545  0.272727  0.090909     16.000000
 -0.454545  0.272727  0.090909     16.000000
 -0.363636  0.272727  0.090909     16.000000
 -0.272727  0.272727  0.090909     16.000000
 -0.181818  0.272727  0.090909      8.000000
  0.181818  0.363636  0.090909     16.000000
  0.272727  0.363636  0.090909      8.000000
  0.454545  0.363636  0.090909      8.000000
 -0.454545  0.363636  0.090909     16.000000
 -0.363636  0.363636  0.090909     16.000000
 -0.272727  0.363636  0.090909      8.000000
  0.181818  0.454545  0.090909     16.000000
  0.272727  0.454545  0.090909     16.000000
  0.363636  0.454545  0.090909      8.000000
 -0.454545  0.454545  0.090909      8.000000
 -0.363636  0.454545  0.090909      8.000000
  0.181818 -0.454545  0.090909     16.000000
  0.272727 -0.454545  0.090909     16.000000
  0.363636 -0.454545  0.090909     16.000000
  0.454545 -0.454545  0.090909      8.000000
  0.272727 -0.363636  0.090909     16.000000
  0.363636 -0.363636  0.090909     16.000000
  0.454545 -0.363636  0.090909      8.000000
  0.272727 -0.272727  0.090909     16.000000
  0.363636 -0.272727  0.090909      8.000000
  0.272727 -0.181818  0.090909      8.000000
  0.000000  0.181818  0.181818      2.000000
  0.363636  0.181818  0.181818      4.000000
  0.454545  0.181818  0.181818      8.000000
 -0.454545  0.181818  0.181818      8.000000
 -0.363636  0.181818  0.181818      8.000000
 -0.272727  0.181818  0.181818      8.000000
 -0.181818  0.181818  0.181818      8.000000
 -0.090909  0.181818  0.181818      8.000000
  0.454545  0.272727  0.181818      8.000000
 -0.454545  0.272727  0.181818     16.000000
 -0.363636  0.272727  0.181818     16.000000
 -0.272727  0.272727  0.181818     16.000000
 -0.181818  0.272727  0.181818     16.000000
 -0.090909  0.272727  0.181818      8.000000
 -0.454545  0.363636  0.181818      8.000000
 -0.363636  0.363636  0.181818     16.000000
 -0.272727  0.363636  0.181818     16.000000
 -0.181818  0.363636  0.181818      8.000000
 -0.363636  0.454545  0.181818      8.000000
 -0.272727  0.454545  0.181818      8.000000
  0.363636 -0.454545  0.181818      8.000000
  0.363636 -0.363636  0.181818     16.000000
  0.454545 -0.363636  0.181818      8.000000
  0.454545 -0.272727  0.181818      8.000000
  0.000000  0.272727  0.272727      2.000000
 -0.454545  0.272727  0.272727      4.000000
 -0.363636  0.272727  0.272727      8.000000
 -0.272727  0.272727  0.272727      8.000000
 -0.181818  0.272727  0.272727      8.000000
 -0.090909  0.272727  0.272727      8.000000
 -0.363636  0.363636  0.272727      8.000000
 -0.272727  0.363636  0.272727     16.000000
 -0.181818  0.363636  0.272727     16.000000
 -0.090909  0.363636  0.272727      8.000000
 -0.272727  0.454545  0.272727      8.000000
 -0.181818  0.454545  0.272727      8.000000
  0.000000  0.363636  0.363636      2.000000
 -0.272727  0.363636  0.363636      4.000000
 -0.181818  0.363636  0.363636      8.000000
 -0.090909  0.363636  0.363636      8.000000
 -0.181818  0.454545  0.363636      8.000000
 -0.090909  0.454545  0.363636      8.000000
  0.000000  0.454545  0.454545      2.000000
 -0.090909  0.454545  0.454545      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.016707  0.016623  0.016623      8.000000
 -0.033413  0.033246  0.033246      8.000000
 -0.050120  0.049869  0.049869      8.000000
 -0.066826  0.066491  0.066491      8.000000
 -0.083533  0.083114  0.083114      8.000000
  0.000000  0.000000  0.033246      4.000000
 -0.016707  0.016623  0.049869     16.000000
 -0.033413  0.033246  0.066491     16.000000
 -0.050120  0.049869  0.083114     16.000000
 -0.066826  0.066491  0.099737     16.000000
  0.100240 -0.099737 -0.066491     16.000000
  0.083533 -0.083114 -0.049869     16.000000
  0.066826 -0.066491 -0.033246     16.000000
  0.050120 -0.049869 -0.016623     16.000000
  0.033413 -0.033246  0.000000      8.000000
  0.000000  0.000000  0.066491      4.000000
 -0.016707  0.016623  0.083114     16.000000
 -0.033413  0.033246  0.099737     16.000000
 -0.050120  0.049869  0.116360     16.000000
  0.116946 -0.116360 -0.049869     16.000000
  0.100240 -0.099737 -0.033246     16.000000
  0.083533 -0.083114 -0.016623     16.000000
  0.066826 -0.066491  0.000000      8.000000
  0.000000  0.000000  0.099737      4.000000
 -0.016707  0.016623  0.116360     16.000000
 -0.033413  0.033246  0.132983     16.000000
  0.133653 -0.132983 -0.033246     16.000000
  0.116946 -0.116360 -0.016623     16.000000
  0.100240 -0.099737  0.000000      8.000000
  0.000000  0.000000  0.132983      4.000000
 -0.016707  0.016623  0.149606     16.000000
  0.150359 -0.149606 -0.016623     16.000000
  0.133653 -0.132983  0.000000      8.000000
  0.000000  0.000000  0.166228      4.000000
  0.167066 -0.166228  0.000000      8.000000
  0.033413  0.000000  0.000000      2.000000
  0.000000  0.033246  0.033246      4.000000
 -0.016707  0.049869  0.049869      8.000000
 -0.033413  0.066491  0.066491      8.000000
 -0.050120  0.083114  0.083114      8.000000
  0.116946 -0.083114 -0.083114      8.000000
  0.100240 -0.066491 -0.066491      8.000000
  0.083533 -0.049869 -0.049869      8.000000
  0.066826 -0.033246 -0.033246      8.000000
  0.050120 -0.016623 -0.016623      8.000000
  0.000000  0.033246  0.066491      8.000000
 -0.016707  0.049869  0.083114     16.000000
 -0.033413  0.066491  0.099737     16.000000
  0.133653 -0.099737 -0.066491     16.000000
  0.116946 -0.083114 -0.049869     16.000000
  0.100240 -0.066491 -0.033246     16.000000
  0.083533 -0.049869 -0.016623     16.000000
  0.066826 -0.033246 -0.000000      8.000000
  0.033413  0.000000  0.066491      8.000000
  0.000000  0.033246  0.099737      8.000000
 -0.016707  0.049869  0.116360     16.000000
  0.150359 -0.116360 -0.049869     16.000000
  0.133653 -0.099737 -0.033246     16.000000
  0.116946 -0.083114 -0.016623     16.000000
  0.100240 -0.066491  0.000000      8.000000
  0.050120 -0.016623  0.083114     16.000000
  0.033413  0.000000  0.099737      8.000000
  0.000000  0.033246  0.132983      8.000000
  0.167066 -0.132983 -0.033246     16.000000
  0.150359 -0.116360 -0.016623     16.000000
  0.133653 -0.099737  0.000000      8.000000
  0.066826 -0.033246  0.099737     16.000000
  0.050120 -0.016623  0.116360     16.000000
  0.033413  0.000000  0.132983      8.000000
  0.183772 -0.149606 -0.016623      8.000000
  0.167066 -0.132983 -0.000000      8.000000
 -0.100240  0.132983 -0.066491     16.000000
 -0.116946  0.149606 -0.049869     16.000000
 -0.133653  0.166228 -0.033246     16.000000
 -0.150359  0.182851 -0.016623      8.000000
 -0.100240  0.132983 -0.033246     16.000000
 -0.116946  0.149606 -0.016623     16.000000
 -0.133653  0.166228 -0.000000      8.000000
 -0.083533  0.116360 -0.016623     16.000000
 -0.100240  0.132983  0.000000      8.000000
 -0.066826  0.099737  0.000000      8.000000
  0.066826  0.000000  0.000000      2.000000
 -0.000000  0.066491  0.066491      4.000000
 -0.016707  0.083114  0.083114      8.000000
  0.150359 -0.083114 -0.083114      8.000000
  0.133653 -0.066491 -0.066491      8.000000
  0.116946 -0.049869 -0.049869      8.000000
  0.100240 -0.033246 -0.033246      8.000000
  0.083533 -0.016623 -0.016623      8.000000
  0.000000  0.066491  0.099737      8.000000
  0.167066 -0.099737 -0.066491     16.000000
  0.150359 -0.083114 -0.049869     16.000000
  0.133653 -0.066491 -0.033246     16.000000
  0.116946 -0.049869 -0.016623     16.000000
  0.100240 -0.033246  0.000000      8.000000
  0.183772 -0.116360 -0.049869      8.000000
  0.167066 -0.099737 -0.033246     16.000000
  0.150359 -0.083114 -0.016623     16.000000
  0.133653 -0.066491  0.000000      8.000000
  0.183772 -0.116360 -0.016623      8.000000
  0.167066 -0.099737  0.000000      8.000000
 -0.116946  0.182851 -0.049869      8.000000
 -0.100240  0.166228 -0.033246     16.000000
 -0.116946  0.182851 -0.016623      8.000000
 -0.100240  0.166228  0.000000      8.000000
  0.100240  0.000000  0.000000      2.000000
  0.183772 -0.083114 -0.083114      4.000000
  0.167066 -0.066491 -0.066491      8.000000
  0.150359 -0.049869 -0.049869      8.000000
  0.133653 -0.033246 -0.033246      8.000000
  0.116946 -0.016623 -0.016623      8.000000
  0.183772 -0.083114 -0.049869      8.000000
  0.167066 -0.066491 -0.033246     16.000000
  0.150359 -0.049869 -0.016623     16.000000
  0.133653 -0.033246  0.000000      8.000000
  0.183772 -0.083114 -0.016623      8.000000
  0.167066 -0.066491  0.000000      8.000000
  0.133653  0.000000  0.000000      2.000000
  0.183772 -0.049869 -0.049869      4.000000
  0.167066 -0.033246 -0.033246      8.000000
  0.150359 -0.016623 -0.016623      8.000000
  0.183772 -0.049869 -0.016623      8.000000
  0.167066 -0.033246 -0.000000      8.000000
  0.167066  0.000000  0.000000      2.000000
  0.183772 -0.016623 -0.016623      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    126   k-points in BZ     NKDIM =    126   number of bands    NBANDS=     24
   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= 177676
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=   120 NGYF=  120 NGZF=  120
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.90, 12.93, 12.93 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.79, 25.86, 25.86 a.u.

 SYSTEM =  si-primitive-scf                        
 POSCAR =  Si2                                     

 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  7.38  7.38*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # 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    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.34       137.29
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.951956  1.798936 12.329877  0.906220
  Thomas-Fermi vector in A             =   2.080474
 
 Write flags
   LH5          =      F    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

 
 Core level calculations are selected ICORELEVEL =  1
 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


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


 Static calculation
 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            20
 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 :       40.69
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.183772432  0.182851261  0.182851261
     2.720756289  0.000000000  2.734462956     0.183772432 -0.182851261  0.182851261
     2.720756289  2.734462956  0.000000000     0.183772432  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.857434697  3.857434697     0.317240404  0.317240404  0.317240404


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.001
  -0.01670658  0.01662284  0.01662284       0.006
  -0.03341317  0.03324568  0.03324568       0.006
  -0.05011975  0.04986853  0.04986853       0.006
  -0.06682634  0.06649137  0.06649137       0.006
  -0.08353292  0.08311421  0.08311421       0.006
   0.00000000  0.00000000  0.03324568       0.003
  -0.01670658  0.01662284  0.04986853       0.012
  -0.03341317  0.03324568  0.06649137       0.012
  -0.05011975  0.04986853  0.08311421       0.012
  -0.06682634  0.06649137  0.09973705       0.012
   0.10023951 -0.09973705 -0.06649137       0.012
   0.08353292 -0.08311421 -0.04986853       0.012
   0.06682634 -0.06649137 -0.03324568       0.012
   0.05011975 -0.04986853 -0.01662284       0.012
   0.03341317 -0.03324568  0.00000000       0.006
   0.00000000  0.00000000  0.06649137       0.003
  -0.01670658  0.01662284  0.08311421       0.012
  -0.03341317  0.03324568  0.09973705       0.012
  -0.05011975  0.04986853  0.11635989       0.012
   0.11694609 -0.11635989 -0.04986853       0.012
   0.10023951 -0.09973705 -0.03324568       0.012
   0.08353292 -0.08311421 -0.01662284       0.012
   0.06682634 -0.06649137  0.00000000       0.006
   0.00000000  0.00000000  0.09973705       0.003
  -0.01670658  0.01662284  0.11635989       0.012
  -0.03341317  0.03324568  0.13298274       0.012
   0.13365268 -0.13298274 -0.03324568       0.012
   0.11694609 -0.11635989 -0.01662284       0.012
   0.10023951 -0.09973705  0.00000000       0.006
   0.00000000  0.00000000  0.13298274       0.003
  -0.01670658  0.01662284  0.14960558       0.012
   0.15035926 -0.14960558 -0.01662284       0.012
   0.13365268 -0.13298274  0.00000000       0.006
   0.00000000  0.00000000  0.16622842       0.003
   0.16706585 -0.16622842  0.00000000       0.006
   0.03341317  0.00000000  0.00000000       0.002
   0.00000000  0.03324568  0.03324568       0.003
  -0.01670658  0.04986853  0.04986853       0.006
  -0.03341317  0.06649137  0.06649137       0.006
  -0.05011975  0.08311421  0.08311421       0.006
   0.11694609 -0.08311421 -0.08311421       0.006
   0.10023951 -0.06649137 -0.06649137       0.006
   0.08353292 -0.04986853 -0.04986853       0.006
   0.06682634 -0.03324568 -0.03324568       0.006
   0.05011975 -0.01662284 -0.01662284       0.006
   0.00000000  0.03324568  0.06649137       0.006
  -0.01670658  0.04986853  0.08311421       0.012
  -0.03341317  0.06649137  0.09973705       0.012
   0.13365268 -0.09973705 -0.06649137       0.012
   0.11694609 -0.08311421 -0.04986853       0.012
   0.10023951 -0.06649137 -0.03324568       0.012
   0.08353292 -0.04986853 -0.01662284       0.012
   0.06682634 -0.03324568 -0.00000000       0.006
   0.03341317  0.00000000  0.06649137       0.006
   0.00000000  0.03324568  0.09973705       0.006
  -0.01670658  0.04986853  0.11635989       0.012
   0.15035926 -0.11635989 -0.04986853       0.012
   0.13365268 -0.09973705 -0.03324568       0.012
   0.11694609 -0.08311421 -0.01662284       0.012
   0.10023951 -0.06649137  0.00000000       0.006
   0.05011975 -0.01662284  0.08311421       0.012
   0.03341317  0.00000000  0.09973705       0.006
   0.00000000  0.03324568  0.13298274       0.006
   0.16706585 -0.13298274 -0.03324568       0.012
   0.15035926 -0.11635989 -0.01662284       0.012
   0.13365268 -0.09973705  0.00000000       0.006
   0.06682634 -0.03324568  0.09973705       0.012
   0.05011975 -0.01662284  0.11635989       0.012
   0.03341317  0.00000000  0.13298274       0.006
   0.18377243 -0.14960558 -0.01662284       0.006
   0.16706585 -0.13298274 -0.00000000       0.006
  -0.10023951  0.13298274 -0.06649137       0.012
  -0.11694609  0.14960558 -0.04986853       0.012
  -0.13365268  0.16622842 -0.03324568       0.012
  -0.15035926  0.18285126 -0.01662284       0.006
  -0.10023951  0.13298274 -0.03324568       0.012
  -0.11694609  0.14960558 -0.01662284       0.012
  -0.13365268  0.16622842 -0.00000000       0.006
  -0.08353292  0.11635989 -0.01662284       0.012
  -0.10023951  0.13298274  0.00000000       0.006
  -0.06682634  0.09973705  0.00000000       0.006
   0.06682634  0.00000000  0.00000000       0.002
  -0.00000000  0.06649137  0.06649137       0.003
  -0.01670658  0.08311421  0.08311421       0.006
   0.15035926 -0.08311421 -0.08311421       0.006
   0.13365268 -0.06649137 -0.06649137       0.006
   0.11694609 -0.04986853 -0.04986853       0.006
   0.10023951 -0.03324568 -0.03324568       0.006
   0.08353292 -0.01662284 -0.01662284       0.006
   0.00000000  0.06649137  0.09973705       0.006
   0.16706585 -0.09973705 -0.06649137       0.012
   0.15035926 -0.08311421 -0.04986853       0.012
   0.13365268 -0.06649137 -0.03324568       0.012
   0.11694609 -0.04986853 -0.01662284       0.012
   0.10023951 -0.03324568  0.00000000       0.006
   0.18377243 -0.11635989 -0.04986853       0.006
   0.16706585 -0.09973705 -0.03324568       0.012
   0.15035926 -0.08311421 -0.01662284       0.012
   0.13365268 -0.06649137  0.00000000       0.006
   0.18377243 -0.11635989 -0.01662284       0.006
   0.16706585 -0.09973705  0.00000000       0.006
  -0.11694609  0.18285126 -0.04986853       0.006
  -0.10023951  0.16622842 -0.03324568       0.012
  -0.11694609  0.18285126 -0.01662284       0.006
  -0.10023951  0.16622842  0.00000000       0.006
   0.10023951  0.00000000  0.00000000       0.002
   0.18377243 -0.08311421 -0.08311421       0.003
   0.16706585 -0.06649137 -0.06649137       0.006
   0.15035926 -0.04986853 -0.04986853       0.006
   0.13365268 -0.03324568 -0.03324568       0.006
   0.11694609 -0.01662284 -0.01662284       0.006
   0.18377243 -0.08311421 -0.04986853       0.006
   0.16706585 -0.06649137 -0.03324568       0.012
   0.15035926 -0.04986853 -0.01662284       0.012
   0.13365268 -0.03324568  0.00000000       0.006
   0.18377243 -0.08311421 -0.01662284       0.006
   0.16706585 -0.06649137  0.00000000       0.006
   0.13365268  0.00000000  0.00000000       0.002
   0.18377243 -0.04986853 -0.04986853       0.003
   0.16706585 -0.03324568 -0.03324568       0.006
   0.15035926 -0.01662284 -0.01662284       0.006
   0.18377243 -0.04986853 -0.01662284       0.006
   0.16706585 -0.03324568 -0.00000000       0.006
   0.16706585  0.00000000  0.00000000       0.002
   0.18377243 -0.01662284 -0.01662284       0.003
 
 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       0.003
   0.18181818  0.09090909  0.00000000       0.012
   0.27272727  0.09090909  0.00000000       0.012
   0.36363636  0.09090909  0.00000000       0.012
   0.45454545  0.09090909  0.00000000       0.012
  -0.45454545  0.09090909  0.00000000       0.012
  -0.36363636  0.09090909  0.00000000       0.012
  -0.27272727  0.09090909  0.00000000       0.012
  -0.18181818  0.09090909  0.00000000       0.012
  -0.09090909  0.09090909  0.00000000       0.006
   0.18181818  0.18181818  0.00000000       0.003
   0.27272727  0.18181818  0.00000000       0.012
   0.36363636  0.18181818  0.00000000       0.012
   0.45454545  0.18181818  0.00000000       0.012
  -0.45454545  0.18181818  0.00000000       0.012
  -0.36363636  0.18181818  0.00000000       0.012
  -0.27272727  0.18181818  0.00000000       0.012
  -0.18181818  0.18181818  0.00000000       0.006
   0.27272727  0.27272727  0.00000000       0.003
   0.36363636  0.27272727  0.00000000       0.012
   0.45454545  0.27272727  0.00000000       0.012
  -0.45454545  0.27272727  0.00000000       0.012
  -0.36363636  0.27272727  0.00000000       0.012
  -0.27272727  0.27272727  0.00000000       0.006
   0.36363636  0.36363636  0.00000000       0.003
   0.45454545  0.36363636  0.00000000       0.012
  -0.45454545  0.36363636  0.00000000       0.012
  -0.36363636  0.36363636  0.00000000       0.006
   0.45454545  0.45454545  0.00000000       0.003
  -0.45454545  0.45454545  0.00000000       0.006
   0.00000000  0.09090909  0.09090909       0.002
   0.18181818  0.09090909  0.09090909       0.003
   0.27272727  0.09090909  0.09090909       0.006
   0.36363636  0.09090909  0.09090909       0.006
   0.45454545  0.09090909  0.09090909       0.006
  -0.45454545  0.09090909  0.09090909       0.006
  -0.36363636  0.09090909  0.09090909       0.006
  -0.27272727  0.09090909  0.09090909       0.006
  -0.18181818  0.09090909  0.09090909       0.006
  -0.09090909  0.09090909  0.09090909       0.006
   0.27272727  0.18181818  0.09090909       0.006
   0.36363636  0.18181818  0.09090909       0.012
   0.45454545  0.18181818  0.09090909       0.012
  -0.45454545  0.18181818  0.09090909       0.012
  -0.36363636  0.18181818  0.09090909       0.012
  -0.27272727  0.18181818  0.09090909       0.012
  -0.18181818  0.18181818  0.09090909       0.012
  -0.09090909  0.18181818  0.09090909       0.006
   0.18181818  0.27272727  0.09090909       0.006
   0.36363636  0.27272727  0.09090909       0.006
   0.45454545  0.27272727  0.09090909       0.012
  -0.45454545  0.27272727  0.09090909       0.012
  -0.36363636  0.27272727  0.09090909       0.012
  -0.27272727  0.27272727  0.09090909       0.012
  -0.18181818  0.27272727  0.09090909       0.006
   0.18181818  0.36363636  0.09090909       0.012
   0.27272727  0.36363636  0.09090909       0.006
   0.45454545  0.36363636  0.09090909       0.006
  -0.45454545  0.36363636  0.09090909       0.012
  -0.36363636  0.36363636  0.09090909       0.012
  -0.27272727  0.36363636  0.09090909       0.006
   0.18181818  0.45454545  0.09090909       0.012
   0.27272727  0.45454545  0.09090909       0.012
   0.36363636  0.45454545  0.09090909       0.006
  -0.45454545  0.45454545  0.09090909       0.006
  -0.36363636  0.45454545  0.09090909       0.006
   0.18181818 -0.45454545  0.09090909       0.012
   0.27272727 -0.45454545  0.09090909       0.012
   0.36363636 -0.45454545  0.09090909       0.012
   0.45454545 -0.45454545  0.09090909       0.006
   0.27272727 -0.36363636  0.09090909       0.012
   0.36363636 -0.36363636  0.09090909       0.012
   0.45454545 -0.36363636  0.09090909       0.006
   0.27272727 -0.27272727  0.09090909       0.012
   0.36363636 -0.27272727  0.09090909       0.006
   0.27272727 -0.18181818  0.09090909       0.006
   0.00000000  0.18181818  0.18181818       0.002
   0.36363636  0.18181818  0.18181818       0.003
   0.45454545  0.18181818  0.18181818       0.006
  -0.45454545  0.18181818  0.18181818       0.006
  -0.36363636  0.18181818  0.18181818       0.006
  -0.27272727  0.18181818  0.18181818       0.006
  -0.18181818  0.18181818  0.18181818       0.006
  -0.09090909  0.18181818  0.18181818       0.006
   0.45454545  0.27272727  0.18181818       0.006
  -0.45454545  0.27272727  0.18181818       0.012
  -0.36363636  0.27272727  0.18181818       0.012
  -0.27272727  0.27272727  0.18181818       0.012
  -0.18181818  0.27272727  0.18181818       0.012
  -0.09090909  0.27272727  0.18181818       0.006
  -0.45454545  0.36363636  0.18181818       0.006
  -0.36363636  0.36363636  0.18181818       0.012
  -0.27272727  0.36363636  0.18181818       0.012
  -0.18181818  0.36363636  0.18181818       0.006
  -0.36363636  0.45454545  0.18181818       0.006
  -0.27272727  0.45454545  0.18181818       0.006
   0.36363636 -0.45454545  0.18181818       0.006
   0.36363636 -0.36363636  0.18181818       0.012
   0.45454545 -0.36363636  0.18181818       0.006
   0.45454545 -0.27272727  0.18181818       0.006
   0.00000000  0.27272727  0.27272727       0.002
  -0.45454545  0.27272727  0.27272727       0.003
  -0.36363636  0.27272727  0.27272727       0.006
  -0.27272727  0.27272727  0.27272727       0.006
  -0.18181818  0.27272727  0.27272727       0.006
  -0.09090909  0.27272727  0.27272727       0.006
  -0.36363636  0.36363636  0.27272727       0.006
  -0.27272727  0.36363636  0.27272727       0.012
  -0.18181818  0.36363636  0.27272727       0.012
  -0.09090909  0.36363636  0.27272727       0.006
  -0.27272727  0.45454545  0.27272727       0.006
  -0.18181818  0.45454545  0.27272727       0.006
   0.00000000  0.36363636  0.36363636       0.002
  -0.27272727  0.36363636  0.36363636       0.003
  -0.18181818  0.36363636  0.36363636       0.006
  -0.09090909  0.36363636  0.36363636       0.006
  -0.18181818  0.45454545  0.36363636       0.006
  -0.09090909  0.45454545  0.36363636       0.006
   0.00000000  0.45454545  0.45454545       0.002
  -0.09090909  0.45454545  0.45454545       0.003
 
 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
   1.36037814  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:    1212
 k-point     3 :   0.1818 0.0000 0.0000  plane waves:    1203
 k-point     4 :   0.2727 0.0000 0.0000  plane waves:    1197
 k-point     5 :   0.3636 0.0000 0.0000  plane waves:    1180
 k-point     6 :   0.4545 0.0000 0.0000  plane waves:    1184
 k-point     7 :   0.0909 0.0909 0.0000  plane waves:    1211
 k-point     8 :   0.1818 0.0909 0.0000  plane waves:    1202
 k-point     9 :   0.2727 0.0909 0.0000  plane waves:    1200
 k-point    10 :   0.3636 0.0909 0.0000  plane waves:    1191
 k-point    11 :   0.4545 0.0909 0.0000  plane waves:    1188
 k-point    12 :  -0.4545 0.0909 0.0000  plane waves:    1188
 k-point    13 :  -0.3636 0.0909 0.0000  plane waves:    1189
 k-point    14 :  -0.2727 0.0909 0.0000  plane waves:    1191
 k-point    15 :  -0.1818 0.0909 0.0000  plane waves:    1198
 k-point    16 :  -0.0909 0.0909 0.0000  plane waves:    1204
 k-point    17 :   0.1818 0.1818 0.0000  plane waves:    1199
 k-point    18 :   0.2727 0.1818 0.0000  plane waves:    1202
 k-point    19 :   0.3636 0.1818 0.0000  plane waves:    1198
 k-point    20 :   0.4545 0.1818 0.0000  plane waves:    1194
 k-point    21 :  -0.4545 0.1818 0.0000  plane waves:    1193
 k-point    22 :  -0.3636 0.1818 0.0000  plane waves:    1186
 k-point    23 :  -0.2727 0.1818 0.0000  plane waves:    1186
 k-point    24 :  -0.1818 0.1818 0.0000  plane waves:    1197
 k-point    25 :   0.2727 0.2727 0.0000  plane waves:    1196
 k-point    26 :   0.3636 0.2727 0.0000  plane waves:    1196
 k-point    27 :   0.4545 0.2727 0.0000  plane waves:    1195
 k-point    28 :  -0.4545 0.2727 0.0000  plane waves:    1186
 k-point    29 :  -0.3636 0.2727 0.0000  plane waves:    1187
 k-point    30 :  -0.2727 0.2727 0.0000  plane waves:    1191
 k-point    31 :   0.3636 0.3636 0.0000  plane waves:    1200
 k-point    32 :   0.4545 0.3636 0.0000  plane waves:    1190
 k-point    33 :  -0.4545 0.3636 0.0000  plane waves:    1187
 k-point    34 :  -0.3636 0.3636 0.0000  plane waves:    1184
 k-point    35 :   0.4545 0.4545 0.0000  plane waves:    1184
 k-point    36 :  -0.4545 0.4545 0.0000  plane waves:    1183
 k-point    37 :   0.0000 0.0909 0.0909  plane waves:    1219
 k-point    38 :   0.1818 0.0909 0.0909  plane waves:    1209
 k-point    39 :   0.2727 0.0909 0.0909  plane waves:    1199
 k-point    40 :   0.3636 0.0909 0.0909  plane waves:    1193
 k-point    41 :   0.4545 0.0909 0.0909  plane waves:    1190
 k-point    42 :  -0.4545 0.0909 0.0909  plane waves:    1193
 k-point    43 :  -0.3636 0.0909 0.0909  plane waves:    1187
 k-point    44 :  -0.2727 0.0909 0.0909  plane waves:    1194
 k-point    45 :  -0.1818 0.0909 0.0909  plane waves:    1202
 k-point    46 :  -0.0909 0.0909 0.0909  plane waves:    1198
 k-point    47 :   0.2727 0.1818 0.0909  plane waves:    1198
 k-point    48 :   0.3636 0.1818 0.0909  plane waves:    1193
 k-point    49 :   0.4545 0.1818 0.0909  plane waves:    1187
 k-point    50 :  -0.4545 0.1818 0.0909  plane waves:    1188
 k-point    51 :  -0.3636 0.1818 0.0909  plane waves:    1191
 k-point    52 :  -0.2727 0.1818 0.0909  plane waves:    1190
 k-point    53 :  -0.1818 0.1818 0.0909  plane waves:    1189
 k-point    54 :  -0.0909 0.1818 0.0909  plane waves:    1196
 k-point    55 :   0.1818 0.2727 0.0909  plane waves:    1201
 k-point    56 :   0.3636 0.2727 0.0909  plane waves:    1194
 k-point    57 :   0.4545 0.2727 0.0909  plane waves:    1191
 k-point    58 :  -0.4545 0.2727 0.0909  plane waves:    1192
 k-point    59 :  -0.3636 0.2727 0.0909  plane waves:    1187
 k-point    60 :  -0.2727 0.2727 0.0909  plane waves:    1184
 k-point    61 :  -0.1818 0.2727 0.0909  plane waves:    1195
 k-point    62 :   0.1818 0.3636 0.0909  plane waves:    1192
 k-point    63 :   0.2727 0.3636 0.0909  plane waves:    1198
 k-point    64 :   0.4545 0.3636 0.0909  plane waves:    1193
 k-point    65 :  -0.4545 0.3636 0.0909  plane waves:    1190
 k-point    66 :  -0.3636 0.3636 0.0909  plane waves:    1183
 k-point    67 :  -0.2727 0.3636 0.0909  plane waves:    1185
 k-point    68 :   0.1818 0.4545 0.0909  plane waves:    1193
 k-point    69 :   0.2727 0.4545 0.0909  plane waves:    1194
 k-point    70 :   0.3636 0.4545 0.0909  plane waves:    1193
 k-point    71 :  -0.4545 0.4545 0.0909  plane waves:    1191
 k-point    72 :  -0.3636 0.4545 0.0909  plane waves:    1183
 k-point    73 :   0.1818-0.4545 0.0909  plane waves:    1189
 k-point    74 :   0.2727-0.4545 0.0909  plane waves:    1190
 k-point    75 :   0.3636-0.4545 0.0909  plane waves:    1192
 k-point    76 :   0.4545-0.4545 0.0909  plane waves:    1182
 k-point    77 :   0.2727-0.3636 0.0909  plane waves:    1190
 k-point    78 :   0.3636-0.3636 0.0909  plane waves:    1183
 k-point    79 :   0.4545-0.3636 0.0909  plane waves:    1185
 k-point    80 :   0.2727-0.2727 0.0909  plane waves:    1188
 k-point    81 :   0.3636-0.2727 0.0909  plane waves:    1187
 k-point    82 :   0.2727-0.1818 0.0909  plane waves:    1191
 k-point    83 :   0.0000 0.1818 0.1818  plane waves:    1195
 k-point    84 :   0.3636 0.1818 0.1818  plane waves:    1195
 k-point    85 :   0.4545 0.1818 0.1818  plane waves:    1188
 k-point    86 :  -0.4545 0.1818 0.1818  plane waves:    1184
 k-point    87 :  -0.3636 0.1818 0.1818  plane waves:    1196
 k-point    88 :  -0.2727 0.1818 0.1818  plane waves:    1195
 k-point    89 :  -0.1818 0.1818 0.1818  plane waves:    1195
 k-point    90 :  -0.0909 0.1818 0.1818  plane waves:    1204
 k-point    91 :   0.4545 0.2727 0.1818  plane waves:    1197
 k-point    92 :  -0.4545 0.2727 0.1818  plane waves:    1186
 k-point    93 :  -0.3636 0.2727 0.1818  plane waves:    1187
 k-point    94 :  -0.2727 0.2727 0.1818  plane waves:    1193
 k-point    95 :  -0.1818 0.2727 0.1818  plane waves:    1191
 k-point    96 :  -0.0909 0.2727 0.1818  plane waves:    1196
 k-point    97 :  -0.4545 0.3636 0.1818  plane waves:    1194
 k-point    98 :  -0.3636 0.3636 0.1818  plane waves:    1188
 k-point    99 :  -0.2727 0.3636 0.1818  plane waves:    1196
 k-point   100 :  -0.1818 0.3636 0.1818  plane waves:    1190
 k-point   101 :  -0.3636 0.4545 0.1818  plane waves:    1188
 k-point   102 :  -0.2727 0.4545 0.1818  plane waves:    1188
 k-point   103 :   0.3636-0.4545 0.1818  plane waves:    1195
 k-point   104 :   0.3636-0.3636 0.1818  plane waves:    1195
 k-point   105 :   0.4545-0.3636 0.1818  plane waves:    1193
 k-point   106 :   0.4545-0.2727 0.1818  plane waves:    1188
 k-point   107 :   0.0000 0.2727 0.2727  plane waves:    1190
 k-point   108 :  -0.4545 0.2727 0.2727  plane waves:    1185
 k-point   109 :  -0.3636 0.2727 0.2727  plane waves:    1189
 k-point   110 :  -0.2727 0.2727 0.2727  plane waves:    1191
 k-point   111 :  -0.1818 0.2727 0.2727  plane waves:    1196
 k-point   112 :  -0.0909 0.2727 0.2727  plane waves:    1198
 k-point   113 :  -0.3636 0.3636 0.2727  plane waves:    1183
 k-point   114 :  -0.2727 0.3636 0.2727  plane waves:    1184
 k-point   115 :  -0.1818 0.3636 0.2727  plane waves:    1193
 k-point   116 :  -0.0909 0.3636 0.2727  plane waves:    1193
 k-point   117 :  -0.2727 0.4545 0.2727  plane waves:    1187
 k-point   118 :  -0.1818 0.4545 0.2727  plane waves:    1188
 k-point   119 :   0.0000 0.3636 0.3636  plane waves:    1202
 k-point   120 :  -0.2727 0.3636 0.3636  plane waves:    1182
 k-point   121 :  -0.1818 0.3636 0.3636  plane waves:    1190
 k-point   122 :  -0.0909 0.3636 0.3636  plane waves:    1193
 k-point   123 :  -0.1818 0.4545 0.3636  plane waves:    1185
 k-point   124 :  -0.0909 0.4545 0.3636  plane waves:    1193
 k-point   125 :   0.0000 0.4545 0.4545  plane waves:    1190
 k-point   126 :  -0.0909 0.4545 0.4545  plane waves:    1186

 maximum and minimum number of plane-waves per node :      1243     1180

 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   144812. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      10063. kBytes
   fftplans                                :      32136. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      60915. 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        172255 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.515
 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      0.0413: real time      0.0414
    SETDIJ:  cpu time      0.1373: real time      0.1373
     EDDAV:  cpu time      3.6667: real time      3.6672
       DOS:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      3.8502: real time      3.8508

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) : 0.9002993E+01  (-0.2934014E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -11.24823065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.66609181
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00045906
  eigenvalues    EBANDS =        21.60687844
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         9.00299345 eV

  energy without entropy =        9.00345252  energy(sigma->0) =        9.00322298


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




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


     EDDAV:  cpu time      4.1162: real time      4.1170
       DOS:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      4.1221: real time      4.1229

 eigenvalue-minimisations  :  7792
 total energy-change (2. order) :-0.1951194E+02  (-0.1876164E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -11.24823065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.66609181
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.09448066
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.50894526 eV

  energy without entropy =      -10.50894526  energy(sigma->0) =      -10.50894526


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




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


     EDDAV:  cpu time      4.1257: real time      4.1263
       DOS:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      4.1319: real time      4.1324

 eigenvalue-minimisations  :  7784
 total energy-change (2. order) :-0.5090981E+00  (-0.5061380E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -11.24823065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.66609181
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.58538257
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01804335 eV

  energy without entropy =      -11.01804335  energy(sigma->0) =      -11.01804335


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




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


     EDDAV:  cpu time      3.7155: real time      3.7161
       DOS:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      3.7216: real time      3.7222

 eigenvalue-minimisations  :  6840
 total energy-change (2. order) :-0.1978016E-02  (-0.1977912E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -11.24823065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.66609181
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.58340455
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02002137 eV

  energy without entropy =      -11.02002137  energy(sigma->0) =      -11.02002137


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




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


     EDDAV:  cpu time      4.1692: real time      4.1706
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.2965: real time      0.2966
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      4.4775: real time      4.4790

 eigenvalue-minimisations  :  7864
 total energy-change (2. order) :-0.7899856E-05  (-0.7899809E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4698627 magnetization 

 Broyden mixing:
  rms(total) = 0.47794E+00    rms(broyden)= 0.47794E+00
  rms(prec ) = 0.93584E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -11.24823065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.66609181
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.58339665
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02002927 eV

  energy without entropy =      -11.02002927  energy(sigma->0) =      -11.02002927


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




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


    POTLOK:  cpu time      0.0070: real time      0.0071
    SETDIJ:  cpu time      0.1339: real time      0.1339
     EDDAV:  cpu time      3.8553: real time      3.8559
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.2834: real time      0.2835
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      4.2914: real time      4.2922

 eigenvalue-minimisations  :  7192
 total energy-change (2. order) : 0.1179486E+00  (-0.4079842E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4644938 magnetization 

 Broyden mixing:
  rms(total) = 0.29027E+00    rms(broyden)= 0.29027E+00
  rms(prec ) = 0.55561E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5387
  2.5387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -12.71988240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.43475168
  PAW double counting   =       373.03876147     -337.95654577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.04600486
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90208062 eV

  energy without entropy =      -10.90208062  energy(sigma->0) =      -10.90208062


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




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


    POTLOK:  cpu time      0.0062: real time      0.0063
    SETDIJ:  cpu time      0.1313: real time      0.1313
     EDDAV:  cpu time      3.9962: real time      3.9970
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.2804: real time      0.2805
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      4.4259: real time      4.4269

 eigenvalue-minimisations  :  7496
 total energy-change (2. order) : 0.5438237E-01  (-0.8491413E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4578404 magnetization 

 Broyden mixing:
  rms(total) = 0.15872E-01    rms(broyden)= 0.15872E-01
  rms(prec ) = 0.39365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9161
  1.4207  2.4115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -15.12285202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.04910285
  PAW double counting   =       834.04656150     -799.09977155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.25313377
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84769825 eV

  energy without entropy =      -10.84769825  energy(sigma->0) =      -10.84769825


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




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


    POTLOK:  cpu time      0.0068: real time      0.0069
    SETDIJ:  cpu time      0.1239: real time      0.1239
     EDDAV:  cpu time      3.7395: real time      3.7404
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.2850: real time      0.2850
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      4.1671: real time      4.1681

 eigenvalue-minimisations  :  6896
 total energy-change (2. order) :-0.1170434E-02  (-0.3538344E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4582443 magnetization 

 Broyden mixing:
  rms(total) = 0.10005E-01    rms(broyden)= 0.10005E-01
  rms(prec ) = 0.17156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0641
  2.9110  1.3926  1.8887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -15.05527839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05006726
  PAW double counting   =       833.37592122     -798.40450488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.16072772
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84886868 eV

  energy without entropy =      -10.84886868  energy(sigma->0) =      -10.84886868


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




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


    POTLOK:  cpu time      0.0059: real time      0.0060
    SETDIJ:  cpu time      0.1332: real time      0.1332
     EDDAV:  cpu time      4.0198: real time      4.0205
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.2820: real time      0.2821
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      4.4528: real time      4.4538

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) :-0.2630706E-03  (-0.2008076E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584696 magnetization 

 Broyden mixing:
  rms(total) = 0.59313E-02    rms(broyden)= 0.59313E-02
  rms(prec ) = 0.69826E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9540
  2.7841  2.1019  2.1019  0.8282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -15.10500956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03826022
  PAW double counting   =       847.36845519     -812.39091683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.19226676
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84913175 eV

  energy without entropy =      -10.84913175  energy(sigma->0) =      -10.84913175


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




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


    POTLOK:  cpu time      0.0061: real time      0.0062
    SETDIJ:  cpu time      0.1313: real time      0.1314
     EDDAV:  cpu time      3.9115: real time      3.9123
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.2774: real time      0.2775
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      4.3382: real time      4.3392

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) :-0.9025027E-05  (-0.4810249E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584236 magnetization 

 Broyden mixing:
  rms(total) = 0.18853E-02    rms(broyden)= 0.18853E-02
  rms(prec ) = 0.25601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0201
  3.2185  2.6532  2.0722  1.2616  0.8952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -15.11024778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03850172
  PAW double counting   =       841.92301643     -806.94663228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.19889166
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84914078 eV

  energy without entropy =      -10.84914078  energy(sigma->0) =      -10.84914078


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




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


    POTLOK:  cpu time      0.0061: real time      0.0062
    SETDIJ:  cpu time      0.1312: real time      0.1312
     EDDAV:  cpu time      3.8115: real time      3.8123
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.2799: real time      0.2799
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      4.2405: real time      4.2414

 eigenvalue-minimisations  :  7048
 total energy-change (2. order) :-0.5663000E-05  (-0.5736209E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584323 magnetization 

 Broyden mixing:
  rms(total) = 0.59334E-03    rms(broyden)= 0.59334E-03
  rms(prec ) = 0.67963E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1123
  2.8242  2.8242  2.8194  2.2971  0.9968  0.9120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -15.11160434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03842310
  PAW double counting   =       839.03721863     -804.06010299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.19943247
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84914644 eV

  energy without entropy =      -10.84914644  energy(sigma->0) =      -10.84914644


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




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


    POTLOK:  cpu time      0.0060: real time      0.0061
    SETDIJ:  cpu time      0.1319: real time      0.1319
     EDDAV:  cpu time      3.8846: real time      3.8863
       DOS:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      4.1095: real time      4.1112

 eigenvalue-minimisations  :  7160
 total energy-change (2. order) :-0.8023987E-07  (-0.2486319E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584323 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.30941149
  Ewald energy   TEWEN  =      -227.31801690
  -Hartree energ DENC   =       -15.11221387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03861660
  PAW double counting   =       838.48535780     -803.50832509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.20031834
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84914652 eV

  energy without entropy =      -10.84914652  energy(sigma->0) =      -10.84914652


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




 the core state eigenenergies are
   1-  1s  -1774.0692  2s   -128.0595  2p    -84.0839
   2-  1s  -1774.0692  2s   -128.0595  2p    -84.0839
 
 E-fermi :   5.8903     XC(G=0):  -9.3465     alpha+bet :-11.7895

 val. band max:        5.6881742397   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2637054921   @ k =   0.0000   0.4545   0.4545
 fundamental gap:      0.5755312524
 Fermi energy:         5.8902555071

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1830      2.00000
      2       5.6532      2.00000
      3       5.6532      2.00000
      4       5.6882      2.00000
      5       8.2117      0.00000
      6       8.2302      0.00000
      7       8.2302      0.00000
      8       8.8544      0.00000
      9      13.3319      0.00000
     10      13.4215      0.00000
     11      13.5619      0.00000
     12      16.8173      0.00000
     13      16.8173      0.00000
     14      16.9577      0.00000
     15      20.9709      0.00000
     16      28.4748      0.00000
     17      28.6291      0.00000
     18      28.6291      0.00000
     19      29.6109      0.00000
     20      29.7157      0.00000
     21      31.1185      0.00000
     22      31.1185      0.00000
     23      31.2047      0.00000
     24      34.6158      0.00000

 k-point     2 :       0.0909    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0762      2.00000
      2       4.6798      2.00000
      3       5.4873      2.00000
      4       5.5132      2.00000
      5       8.2237      0.00000
      6       8.4618      0.00000
      7       8.4725      0.00000
      8       9.6650      0.00000
      9      13.0333      0.00000
     10      13.1117      0.00000
     11      14.0090      0.00000
     12      16.4977      0.00000
     13      17.4696      0.00000
     14      17.5711      0.00000
     15      21.6694      0.00000
     16      27.3461      0.00000
     17      27.4727      0.00000
     18      27.5316      0.00000
     19      29.2724      0.00000
     20      29.3768      0.00000
     21      31.5084      0.00000
     22      31.5949      0.00000
     23      32.0643      0.00000
     24      34.7453      0.00000

 k-point     3 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7601      2.00000
      2       3.0154      2.00000
      3       5.1481      2.00000
      4       5.1795      2.00000
      5       7.9065      0.00000
      6       8.9346      0.00000
      7       8.9368      0.00000
      8      11.2580      0.00000
      9      12.6970      0.00000
     10      12.7480      0.00000
     11      14.7466      0.00000
     12      16.3543      0.00000
     13      18.9384      0.00000
     14      19.0448      0.00000
     15      23.1533      0.00000
     16      25.0030      0.00000
     17      25.0955      0.00000
     18      25.8095      0.00000
     19      29.3397      0.00000
     20      29.4380      0.00000
     21      31.8042      0.00000
     22      31.9048      0.00000
     23      33.3679      0.00000
     24      35.0290      0.00000

 k-point     4 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2511      2.00000
      2       1.3729      2.00000
      3       4.8246      2.00000
      4       4.8626      2.00000
      5       7.5600      0.00000
      6       9.1777      0.00000
      7       9.1964      0.00000
      8      12.8208      0.00000
      9      12.9965      0.00000
     10      13.0084      0.00000
     11      14.5366      0.00000
     12      17.8842      0.00000
     13      20.4647      0.00000
     14      20.5300      0.00000
     15      22.9750      0.00000
     16      23.0180      0.00000
     17      23.2047      0.00000
     18      25.9876      0.00000
     19      29.4841      0.00000
     20      29.5653      0.00000
     21      32.0421      0.00000
     22      32.1336      0.00000
     23      32.6560      0.00000
     24      34.9435      0.00000

 k-point     5 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6006      2.00000
      2      -0.0657      2.00000
      3       4.5924      2.00000
      4       4.6357      2.00000
      5       7.3004      0.00000
      6       9.1168      0.00000
      7       9.1504      0.00000
      8      13.5217      0.00000
      9      14.0311      0.00000
     10      14.0552      0.00000
     11      15.0498      0.00000
     12      19.5053      0.00000
     13      19.5604      0.00000
     14      19.5923      0.00000
     15      22.1360      0.00000
     16      23.7627      0.00000
     17      23.8752      0.00000
     18      28.2067      0.00000
     19      29.3792      0.00000
     20      29.4152      0.00000
     21      29.6898      0.00000
     22      32.1830      0.00000
     23      32.2481      0.00000
     24      33.9608      0.00000

 k-point     6 :       0.4545    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0013      2.00000
      2      -1.0664      2.00000
      3       4.4737      2.00000
      4       4.5201      2.00000
      5       7.1652      0.00000
      6       9.0102      0.00000
      7       9.0485      0.00000
      8      13.3991      0.00000
      9      15.5393      0.00000
     10      15.5858      0.00000
     11      16.4965      0.00000
     12      17.5571      0.00000
     13      17.6134      0.00000
     14      18.8407      0.00000
     15      23.7816      0.00000
     16      26.0106      0.00000
     17      26.1332      0.00000
     18      26.6372      0.00000
     19      28.2185      0.00000
     20      28.2952      0.00000
     21      30.5933      0.00000
     22      31.9627      0.00000
     23      31.9714      0.00000
     24      32.8598      0.00000

 k-point     7 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0409      2.00000
      2       4.8397      2.00000
      3       5.1731      2.00000
      4       5.1992      2.00000
      5       7.9162      0.00000
      6       8.8655      0.00000
      7       8.8971      0.00000
      8       9.5986      0.00000
      9      12.4903      0.00000
     10      13.5570      0.00000
     11      14.1568      0.00000
     12      17.0665      0.00000
     13      17.2014      0.00000
     14      17.4431      0.00000
     15      21.9448      0.00000
     16      26.8891      0.00000
     17      27.0447      0.00000
     18      28.1882      0.00000
     19      28.7132      0.00000
     20      28.8128      0.00000
     21      31.6900      0.00000
     22      31.9861      0.00000
     23      32.0295      0.00000
     24      35.6532      0.00000

 k-point     8 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7941      2.00000
      2       3.5031      2.00000
      3       4.7947      2.00000
      4       4.9618      2.00000
      5       7.9524      0.00000
      6       8.9177      0.00000
      7       9.4694      0.00000
      8      10.5574      0.00000
      9      12.2482      0.00000
     10      13.5109      0.00000
     11      14.9652      0.00000
     12      16.7198      0.00000
     13      17.9718      0.00000
     14      18.8498      0.00000
     15      23.2396      0.00000
     16      24.8962      0.00000
     17      25.2821      0.00000
     18      27.6103      0.00000
     19      27.8538      0.00000
     20      28.6879      0.00000
     21      31.7166      0.00000
     22      32.3596      0.00000
     23      33.2334      0.00000
     24      36.0797      0.00000

 k-point     9 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.3472      2.00000
      2       1.9014      2.00000
      3       4.4795      2.00000
      4       4.5885      2.00000
      5       8.0636      0.00000
      6       8.9157      0.00000
      7       9.8258      0.00000
      8      10.9998      0.00000
      9      13.3226      0.00000
     10      13.6859      0.00000
     11      15.1745      0.00000
     12      17.4410      0.00000
     13      19.4167      0.00000
     14      20.5932      0.00000
     15      22.6149      0.00000
     16      23.1676      0.00000
     17      24.5846      0.00000
     18      26.4141      0.00000
     19      27.9981      0.00000
     20      28.8756      0.00000
     21      31.6452      0.00000
     22      32.6411      0.00000
     23      33.2904      0.00000
     24      35.1569      0.00000

 k-point    10 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.7344      2.00000
      2       0.4113      2.00000
      3       4.2038      2.00000
      4       4.2995      2.00000
      5       7.9021      0.00000
      6       8.9571      0.00000
      7       9.7684      0.00000
      8      11.7789      0.00000
      9      14.5094      0.00000
     10      14.5718      0.00000
     11      15.1644      0.00000
     12      19.0200      0.00000
     13      19.2608      0.00000
     14      20.7367      0.00000
     15      22.4582      0.00000
     16      22.8214      0.00000
     17      23.9243      0.00000
     18      27.9216      0.00000
     19      28.1763      0.00000
     20      29.1155      0.00000
     21      30.5134      0.00000
     22      31.1547      0.00000
     23      32.8857      0.00000
     24      34.6177      0.00000

 k-point    11 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0756      2.00000
      2      -0.7658      2.00000
      3       3.9093      2.00000
      4       4.2583      2.00000
      5       7.7593      0.00000
      6       8.9205      0.00000
      7       9.5379      0.00000
      8      13.0161      0.00000
      9      14.4206      0.00000
     10      15.9674      0.00000
     11      16.6750      0.00000
     12      17.3476      0.00000
     13      18.1557      0.00000
     14      20.4728      0.00000
     15      23.0008      0.00000
     16      24.5639      0.00000
     17      25.8120      0.00000
     18      27.1856      0.00000
     19      28.1151      0.00000
     20      28.6195      0.00000
     21      30.3721      0.00000
     22      30.4752      0.00000
     23      32.6080      0.00000
     24      33.0727      0.00000

 k-point    12 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.8100      2.00000
      2      -1.1621      2.00000
      3       3.7342      2.00000
      4       4.3583      2.00000
      5       7.7306      0.00000
      6       8.9795      0.00000
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      8      13.7074      0.00000
      9      14.9680      0.00000
     10      15.2681      0.00000
     11      16.5573      0.00000
     12      17.9213      0.00000
     13      18.2870      0.00000
     14      19.1171      0.00000
     15      24.3635      0.00000
     16      25.5264      0.00000
     17      26.2618      0.00000
     18      26.8441      0.00000
     19      27.3493      0.00000
     20      27.7344      0.00000
     21      30.7688      0.00000
     22      31.2058      0.00000
     23      31.6117      0.00000
     24      33.1958      0.00000

 k-point    13 :      -0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.2831      2.00000
      2      -0.4263      2.00000
      3       3.7004      2.00000
      4       4.5823      2.00000
      5       7.8286      0.00000
      6       9.1717      0.00000
      7       9.2747      0.00000
      8      13.3810      0.00000
      9      13.6433      0.00000
     10      14.8030      0.00000
     11      16.8437      0.00000
     12      17.5106      0.00000
     13      19.8997      0.00000
     14      20.1045      0.00000
     15      22.2398      0.00000
     16      23.6971      0.00000
     17      25.4410      0.00000
     18      28.3595      0.00000
     19      28.4434      0.00000
     20      28.5338      0.00000
     21      29.7329      0.00000
     22      30.8686      0.00000
     23      32.7853      0.00000
     24      33.4384      0.00000

 k-point    14 :      -0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.9521      2.00000
      2       0.8850      2.00000
      3       3.8233      2.00000
      4       4.9016      2.00000
      5       8.0423      0.00000
      6       9.2017      0.00000
      7       9.3837      0.00000
      8      12.3208      0.00000
      9      12.4764      0.00000
     10      14.9661      0.00000
     11      15.1980      0.00000
     12      18.3514      0.00000
     13      19.7020      0.00000
     14      21.4968      0.00000
     15      21.5343      0.00000
     16      23.1791      0.00000
     17      23.9321      0.00000
     18      27.1743      0.00000
     19      28.2842      0.00000
     20      28.8345      0.00000
     21      31.3896      0.00000
     22      31.9622      0.00000
     23      32.6152      0.00000
     24      34.9025      0.00000

 k-point    15 :      -0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.5163      2.00000
      2       2.4189      2.00000
      3       4.1202      2.00000
      4       5.2603      2.00000
      5       8.3376      0.00000
      6       8.9148      0.00000
      7       9.2590      0.00000
      8      11.4337      0.00000
      9      12.0672      0.00000
     10      13.8301      0.00000
     11      15.2878      0.00000
     12      16.9048      0.00000
     13      18.6743      0.00000
     14      20.5262      0.00000
     15      22.7078      0.00000
     16      23.9460      0.00000
     17      25.3025      0.00000
     18      26.0155      0.00000
     19      27.9641      0.00000
     20      28.7340      0.00000
     21      32.0068      0.00000
     22      32.1733      0.00000
     23      34.1896      0.00000
     24      35.1534      0.00000

 k-point    16 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.8990      2.00000
      2       3.8781      2.00000
      3       4.6798      2.00000
      4       5.5306      2.00000
      5       8.5134      0.00000
      6       8.5767      0.00000
      7       8.6727      0.00000
      8      10.5492      0.00000
      9      12.4070      0.00000
     10      13.2390      0.00000
     11      14.6492      0.00000
     12      16.6894      0.00000
     13      17.3666      0.00000
     14      18.8513      0.00000
     15      22.6621      0.00000
     16      25.1225      0.00000
     17      26.9961      0.00000
     18      27.3510      0.00000
     19      27.9936      0.00000
     20      28.9168      0.00000
     21      31.7771      0.00000
     22      31.9818      0.00000
     23      33.1049      0.00000
     24      35.6560      0.00000

 k-point    17 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.6170      2.00000
      2       3.3415      2.00000
      3       4.3597      2.00000
      4       4.3762      2.00000
      5       7.2791      0.00000
      6       9.7513      0.00000
      7      10.1905      0.00000
      8      10.2434      0.00000
      9      12.3462      0.00000
     10      14.0297      0.00000
     11      15.6156      0.00000
     12      17.7953      0.00000
     13      17.9116      0.00000
     14      18.4374      0.00000
     15      24.3509      0.00000
     16      24.4898      0.00000
     17      24.6386      0.00000
     18      25.7211      0.00000
     19      27.0666      0.00000
     20      29.4365      0.00000
     21      32.0715      0.00000
     22      32.6575      0.00000
     23      32.6680      0.00000
     24      36.8410      0.00000

 k-point    18 :       0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.2357      2.00000
      2       2.2008      2.00000
      3       3.9448      2.00000
      4       4.0305      2.00000
      5       7.3324      0.00000
      6       9.3521      0.00000
      7      10.4927      0.00000
      8      10.8029      0.00000
      9      13.5550      0.00000
     10      14.3427      0.00000
     11      16.3765      0.00000
     12      17.7955      0.00000
     13      18.7433      0.00000
     14      20.0059      0.00000
     15      22.5572      0.00000
     16      23.0393      0.00000
     17      25.4806      0.00000
     18      25.7117      0.00000
     19      26.6190      0.00000
     20      29.1643      0.00000
     21      31.6124      0.00000
     22      32.8191      0.00000
     23      33.1210      0.00000
     24      34.9937      0.00000

 k-point    19 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.6729      2.00000
      2       0.8496      2.00000
      3       3.4107      2.00000
      4       3.8362      2.00000
      5       7.5645      0.00000
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      7      10.2898      0.00000
      8      10.8902      0.00000
      9      15.1316      0.00000
     10      15.2830      0.00000
     11      16.1436      0.00000
     12      18.8736      0.00000
     13      19.0218      0.00000
     14      20.6571      0.00000
     15      21.6093      0.00000
     16      22.8762      0.00000
     17      25.1934      0.00000
     18      25.7578      0.00000
     19      27.3309      0.00000
     20      29.4077      0.00000
     21      30.2046      0.00000
     22      31.5197      0.00000
     23      32.7210      0.00000
     24      34.1464      0.00000

 k-point    20 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.0031      2.00000
      2      -0.3702      2.00000
      3       2.9351      2.00000
      4       3.8048      2.00000
      5       7.6030      0.00000
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      7      10.6438      0.00000
      8      10.9350      0.00000
      9      15.5367      0.00000
     10      16.4444      0.00000
     11      17.0964      0.00000
     12      17.2663      0.00000
     13      18.3183      0.00000
     14      21.6804      0.00000
     15      23.2924      0.00000
     16      23.4998      0.00000
     17      25.0116      0.00000
     18      26.0752      0.00000
     19      26.8862      0.00000
     20      28.7149      0.00000
     21      29.5930      0.00000
     22      31.2195      0.00000
     23      32.3265      0.00000
     24      32.9602      0.00000

 k-point    21 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.5276      2.00000
      2      -1.0701      2.00000
      3       2.6023      2.00000
      4       3.9345      2.00000
      5       7.7020      0.00000
      6       9.9332      0.00000
      7      10.3564      0.00000
      8      12.5525      0.00000
      9      14.6967      0.00000
     10      15.1479      0.00000
     11      17.0952      0.00000
     12      18.3467      0.00000
     13      19.0318      0.00000
     14      21.2752      0.00000
     15      24.2295      0.00000
     16      24.4986      0.00000
     17      25.1718      0.00000
     18      26.3504      0.00000
     19      26.6258      0.00000
     20      27.3248      0.00000
     21      30.1606      0.00000
     22      31.5432      0.00000
     23      32.0486      0.00000
     24      32.2398      0.00000

 k-point    22 :      -0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8049      2.00000
      2      -0.6684      2.00000
      3       2.4524      2.00000
      4       4.2091      2.00000
      5       7.9503      0.00000
      6       9.9236      0.00000
      7      10.1332      0.00000
      8      13.3263      0.00000
      9      13.4477      0.00000
     10      14.2976      0.00000
     11      16.9743      0.00000
     12      19.4085      0.00000
     13      20.3125      0.00000
     14      20.5562      0.00000
     15      21.9678      0.00000
     16      24.3310      0.00000
     17      25.4034      0.00000
     18      26.8281      0.00000
     19      27.6406      0.00000
     20      27.9782      0.00000
     21      29.7400      0.00000
     22      31.5502      0.00000
     23      32.4451      0.00000
     24      32.5834      0.00000

 k-point    23 :      -0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.4656      2.00000
      2       0.4321      2.00000
      3       2.5366      2.00000
      4       4.5910      2.00000
      5       8.3105      0.00000
      6       9.8753      0.00000
      7       9.9870      0.00000
      8      11.9523      0.00000
      9      12.2014      0.00000
     10      15.7181      0.00000
     11      17.4441      0.00000
     12      17.6788      0.00000
     13      19.4824      0.00000
     14      21.5131      0.00000
     15      22.1763      0.00000
     16      23.1283      0.00000
     17      24.9045      0.00000
     18      26.7705      0.00000
     19      27.3242      0.00000
     20      29.2626      0.00000
     21      30.0569      0.00000
     22      31.2575      0.00000
     23      32.8247      0.00000
     24      33.5924      0.00000

 k-point    24 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.0739      2.00000
      2       1.6111      2.00000
      3       3.0172      2.00000
      4       4.9984      2.00000
      5       8.6294      0.00000
      6       9.3898      0.00000
      7       9.6744      0.00000
      8      11.2821      0.00000
      9      11.7741      0.00000
     10      15.5795      0.00000
     11      16.2228      0.00000
     12      17.2472      0.00000
     13      19.3212      0.00000
     14      20.6020      0.00000
     15      22.0833      0.00000
     16      24.0688      0.00000
     17      25.7718      0.00000
     18      25.8308      0.00000
     19      27.2084      0.00000
     20      27.7569      0.00000
     21      31.8762      0.00000
     22      32.1572      0.00000
     23      33.4036      0.00000
     24      34.5336      0.00000

 k-point    25 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.9197      2.00000
      2       1.7317      2.00000
      3       3.6521      2.00000
      4       3.6622      2.00000
      5       6.6972      0.00000
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      8      11.8052      0.00000
      9      14.0317      0.00000
     10      14.8182      0.00000
     11      17.4535      0.00000
     12      18.8208      0.00000
     13      18.8827      0.00000
     14      19.6628      0.00000
     15      22.4233      0.00000
     16      22.5314      0.00000
     17      23.2644      0.00000
     18      25.4149      0.00000
     19      27.0374      0.00000
     20      30.8745      0.00000
     21      31.3990      0.00000
     22      32.4885      0.00000
     23      32.5050      0.00000
     24      34.4774      0.00000

 k-point    26 :       0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.4138      2.00000
      2       0.7896      2.00000
      3       3.1228      2.00000
      4       3.4290      2.00000
      5       6.8293      0.00000
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      9      15.4641      0.00000
     10      15.5682      0.00000
     11      17.6737      0.00000
     12      18.9076      0.00000
     13      19.3767      0.00000
     14      20.3460      0.00000
     15      21.4181      0.00000
     16      22.3592      0.00000
     17      23.2721      0.00000
     18      25.1007      0.00000
     19      27.7219      0.00000
     20      29.8149      0.00000
     21      30.9017      0.00000
     22      31.4842      0.00000
     23      32.0313      0.00000
     24      32.7152      0.00000

 k-point    27 :       0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.7640      2.00000
      2      -0.2228      2.00000
      3       2.3986      2.00000
      4       3.3689      2.00000
      5       7.0263      0.00000
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      7      11.8746      0.00000
      8      12.1166      0.00000
      9      16.6190      0.00000
     10      16.8655      0.00000
     11      17.2586      0.00000
     12      17.4086      0.00000
     13      19.2605      0.00000
     14      21.1826      0.00000
     15      22.3138      0.00000
     16      23.9102      0.00000
     17      24.1037      0.00000
     18      25.0335      0.00000
     19      26.7098      0.00000
     20      27.8767      0.00000
     21      30.2595      0.00000
     22      30.4541      0.00000
     23      30.9573      0.00000
     24      33.0250      0.00000

 k-point    28 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.1586      2.00000
      2      -1.0115      2.00000
      3       1.8284      2.00000
      4       3.4805      2.00000
      5       7.1599      0.00000
      6      10.4158      0.00000
      7      11.6935      0.00000
      8      11.8059      0.00000
      9      15.0675      0.00000
     10      15.2165      0.00000
     11      18.7097      0.00000
     12      18.7161      0.00000
     13      19.2643      0.00000
     14      23.0865      0.00000
     15      23.1966      0.00000
     16      23.6573      0.00000
     17      24.1214      0.00000
     18      25.3829      0.00000
     19      25.5084      0.00000
     20      28.3726      0.00000
     21      29.2422      0.00000
     22      29.8487      0.00000
     23      30.3116      0.00000
     24      33.7978      0.00000

 k-point    29 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.2101      2.00000
      2      -0.9357      2.00000
      3       1.5457      2.00000
      4       3.7518      2.00000
      5       7.4469      0.00000
      6      11.3966      0.00000
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      8      12.3608      0.00000
      9      13.3678      0.00000
     10      13.4781      0.00000
     11      18.6542      0.00000
     12      20.6565      0.00000
     13      20.7404      0.00000
     14      21.4850      0.00000
     15      22.1527      0.00000
     16      23.3219      0.00000
     17      24.5669      0.00000
     18      25.4523      0.00000
     19      27.4349      0.00000
     20      27.7473      0.00000
     21      29.7514      0.00000
     22      30.3260      0.00000
     23      31.3941      0.00000
     24      31.9784      0.00000

 k-point    30 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.8336      2.00000
      2      -0.1862      2.00000
      3       1.7044      2.00000
      4       4.1488      2.00000
      5       7.8853      0.00000
      6      10.8316      0.00000
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      8      12.0090      0.00000
      9      12.3795      0.00000
     10      14.3220      0.00000
     11      18.6142      0.00000
     12      19.2944      0.00000
     13      19.8097      0.00000
     14      22.2666      0.00000
     15      22.5085      0.00000
     16      23.0635      0.00000
     17      23.6263      0.00000
     18      26.2715      0.00000
     19      28.2067      0.00000
     20      28.5734      0.00000
     21      30.0014      0.00000
     22      31.1585      0.00000
     23      31.5865      0.00000
     24      31.7415      0.00000

 k-point    31 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9644      2.00000
      2       0.1304      2.00000
      3       3.1552      2.00000
      4       3.1607      2.00000
      5       6.3459      0.00000
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      7      13.3659      0.00000
      8      13.4645      0.00000
      9      15.8776      0.00000
     10      15.9948      0.00000
     11      18.6936      0.00000
     12      18.7874      0.00000
     13      19.0382      0.00000
     14      21.0138      0.00000
     15      21.2978      0.00000
     16      22.1973      0.00000
     17      22.2332      0.00000
     18      24.3227      0.00000
     19      28.9055      0.00000
     20      29.2083      0.00000
     21      29.8731      0.00000
     22      29.9150      0.00000
     23      31.2050      0.00000
     24      32.8014      0.00000

 k-point    32 :       0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.3516      2.00000
      2      -0.6737      2.00000
      3       2.6290      2.00000
      4       3.0545      2.00000
      5       6.5526      0.00000
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      7      13.6890      0.00000
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     10      17.0934      0.00000
     11      17.3505      0.00000
     12      17.5754      0.00000
     13      20.0971      0.00000
     14      20.6572      0.00000
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     16      23.3517      0.00000
     17      23.7411      0.00000
     18      24.7890      0.00000
     19      26.8975      0.00000
     20      28.5255      0.00000
     21      28.6299      0.00000
     22      29.4265      0.00000
     23      29.9458      0.00000
     24      31.8204      0.00000

 k-point    33 :      -0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6868      2.00000
      2      -1.3798      2.00000
      3       1.8577      2.00000
      4       3.1270      2.00000
      5       6.7208      0.00000
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     10      15.4435      0.00000
     11      18.8570      0.00000
     12      19.2280      0.00000
     13      20.8126      0.00000
     14      20.9168      0.00000
     15      21.5272      0.00000
     16      23.6323      0.00000
     17      24.9373      0.00000
     18      25.1551      0.00000
     19      26.3536      0.00000
     20      27.6199      0.00000
     21      28.2319      0.00000
     22      28.6125      0.00000
     23      29.4985      0.00000
     24      31.3050      0.00000

 k-point    34 :      -0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6209      2.00000
      2      -1.4105      2.00000
      3       1.3745      2.00000
      4       3.3684      2.00000
      5       6.9958      0.00000
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     10      13.9236      0.00000
     11      20.2995      0.00000
     12      20.6756      0.00000
     13      21.0108      0.00000
     14      21.1804      0.00000
     15      21.3107      0.00000
     16      22.9269      0.00000
     17      24.5847      0.00000
     18      25.4697      0.00000
     19      27.2555      0.00000
     20      27.4769      0.00000
     21      28.2557      0.00000
     22      28.6102      0.00000
     23      31.0444      0.00000
     24      31.7896      0.00000

 k-point    35 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
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      2      -1.3938      2.00000
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     10      17.2012      0.00000
     11      17.3095      0.00000
     12      17.7638      0.00000
     13      18.9826      0.00000
     14      19.1344      0.00000
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     20      26.8671      0.00000
     21      26.9195      0.00000
     22      28.0614      0.00000
     23      30.3657      0.00000
     24      31.5571      0.00000

 k-point    36 :      -0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -2.1399      2.00000
      2      -2.0289      2.00000
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     11      18.7322      0.00000
     12      18.7942      0.00000
     13      18.9136      0.00000
     14      19.4678      0.00000
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     17      25.1866      0.00000
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     20      26.5801      0.00000
     21      27.1677      0.00000
     22      27.7743      0.00000
     23      29.9756      0.00000
     24      30.7846      0.00000

 k-point    37 :       0.0000    0.0909    0.0909
  band No.  band energies     occupation 
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     10      13.4913      0.00000
     11      14.1657      0.00000
     12      17.0702      0.00000
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     14      17.5060      0.00000
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     16      27.0285      0.00000
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     18      28.2630      0.00000
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     20      28.6770      0.00000
     21      31.7197      0.00000
     22      31.9090      0.00000
     23      31.9090      0.00000
     24      35.7424      0.00000

 k-point    38 :       0.1818    0.0909    0.0909
  band No.  band energies     occupation 
      1      -5.9002      2.00000
      2       3.8747      2.00000
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     11      14.6489      0.00000
     12      16.7126      0.00000
     13      17.4868      0.00000
     14      18.7657      0.00000
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     17      27.0872      0.00000
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     21      31.7804      0.00000
     22      31.8801      0.00000
     23      33.1775      0.00000
     24      35.6385      0.00000

 k-point    39 :       0.2727    0.0909    0.0909
  band No.  band energies     occupation 
      1      -5.5187      2.00000
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     10      13.7877      0.00000
     11      15.3202      0.00000
     12      16.9360      0.00000
     13      18.7640      0.00000
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     17      25.3751      0.00000
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     19      28.0572      0.00000
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     21      32.0008      0.00000
     22      32.0625      0.00000
     23      34.2181      0.00000
     24      35.1530      0.00000

 k-point    40 :       0.3636    0.0909    0.0909
  band No.  band energies     occupation 
      1      -4.9552      2.00000
      2       0.8911      2.00000
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     10      15.0121      0.00000
     11      15.1376      0.00000
     12      18.3600      0.00000
     13      19.6646      0.00000
     14      21.5235      0.00000
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     21      31.3628      0.00000
     22      31.8692      0.00000
     23      32.6151      0.00000
     24      34.7714      0.00000

 k-point    41 :       0.4545    0.0909    0.0909
  band No.  band energies     occupation 
      1      -4.2862      2.00000
      2      -0.4206      2.00000
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     10      14.8330      0.00000
     11      16.7706      0.00000
     12      17.4434      0.00000
     13      19.9638      0.00000
     14      20.1393      0.00000
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     21      29.6600      0.00000
     22      30.8235      0.00000
     23      32.7758      0.00000
     24      33.4901      0.00000

 k-point    42 :      -0.4545    0.0909    0.0909
  band No.  band energies     occupation 
      1      -3.8103      2.00000
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     10      15.2925      0.00000
     11      16.5762      0.00000
     12      17.9737      0.00000
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     21      30.7535      0.00000
     22      31.2865      0.00000
     23      31.4986      0.00000
     24      33.1322      0.00000

 k-point    43 :      -0.3636    0.0909    0.0909
  band No.  band energies     occupation 
      1      -4.0719      2.00000
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     22      30.5678      0.00000
     23      32.5026      0.00000
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 k-point    44 :      -0.2727    0.0909    0.0909
  band No.  band energies     occupation 
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     14      20.7477      0.00000
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     22      31.2054      0.00000
     23      32.7865      0.00000
     24      34.6736      0.00000

 k-point    45 :      -0.1818    0.0909    0.0909
  band No.  band energies     occupation 
      1      -5.3437      2.00000
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     11      15.1611      0.00000
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     22      32.5277      0.00000
     23      33.3426      0.00000
     24      35.1135      0.00000

 k-point    46 :      -0.0909    0.0909    0.0909
  band No.  band energies     occupation 
      1      -5.7917      2.00000
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     14      18.8602      0.00000
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     22      32.2426      0.00000
     23      33.1732      0.00000
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 k-point    47 :       0.2727    0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.4811      2.00000
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     22      32.9495      0.00000
     23      34.0783      0.00000
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 k-point    48 :       0.3636    0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.9759      2.00000
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     12      17.9074      0.00000
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     22      31.7306      0.00000
     23      33.4461      0.00000
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 k-point    49 :       0.4545    0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.3273      2.00000
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     22      30.3255      0.00000
     23      32.7211      0.00000
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 k-point    50 :      -0.4545    0.1818    0.0909
  band No.  band energies     occupation 
      1      -3.7218      2.00000
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     22      31.4856      0.00000
     23      32.0110      0.00000
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 k-point    51 :      -0.3636    0.1818    0.0909
  band No.  band energies     occupation 
      1      -3.7173      2.00000
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     22      31.5698      0.00000
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 k-point    52 :      -0.2727    0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.3199      2.00000
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     22      30.3809      0.00000
     23      32.6774      0.00000
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 k-point    53 :      -0.1818    0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.9693      2.00000
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     21      31.0185      0.00000
     22      31.8366      0.00000
     23      33.4048      0.00000
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 k-point    54 :      -0.0909    0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.4764      2.00000
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 k-point    55 :       0.1818    0.2727    0.0909
  band No.  band energies     occupation 
      1      -5.4800      2.00000
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     11      15.8014      0.00000
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 k-point    56 :       0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.7936      2.00000
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 k-point    57 :       0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.1852      2.00000
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 k-point    58 :      -0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.5217      2.00000
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     22      30.2777      0.00000
     23      31.7372      0.00000
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 k-point    59 :      -0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.2549      2.00000
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     22      30.9784      0.00000
     23      31.0357      0.00000
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 k-point    60 :      -0.2727    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.7492      2.00000
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     10      14.3899      0.00000
     11      17.9871      0.00000
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     22      30.6993      0.00000
     23      31.8238      0.00000
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 k-point    61 :      -0.1818    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.4150      2.00000
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     10      16.0715      0.00000
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     12      18.0683      0.00000
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     14      21.3965      0.00000
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     22      30.5570      0.00000
     23      32.1529      0.00000
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 k-point    62 :       0.1818    0.3636    0.0909
  band No.  band energies     occupation 
      1      -4.9739      2.00000
      2       1.3399      2.00000
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     10      15.4909      0.00000
     11      15.9609      0.00000
     12      17.8637      0.00000
     13      19.4477      0.00000
     14      20.8911      0.00000
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     21      31.0512      0.00000
     22      31.7257      0.00000
     23      33.4692      0.00000
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 k-point    63 :       0.2727    0.3636    0.0909
  band No.  band energies     occupation 
      1      -4.7927      2.00000
      2       1.3578      2.00000
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     11      17.0534      0.00000
     12      18.0958      0.00000
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     22      31.3889      0.00000
     23      32.7100      0.00000
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 k-point    64 :       0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.8568      2.00000
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     22      30.2262      0.00000
     23      31.7432      0.00000
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 k-point    65 :      -0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.1857      2.00000
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 k-point    66 :      -0.3636    0.3636    0.0909
  band No.  band energies     occupation 
      1      -2.7201      2.00000
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 k-point    67 :      -0.2727    0.3636    0.0909
  band No.  band energies     occupation 
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 k-point    68 :       0.1818    0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    69 :       0.2727    0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    70 :       0.3636    0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    71 :      -0.4545    0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    72 :      -0.3636    0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    73 :       0.1818   -0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    74 :       0.2727   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.5211      2.00000
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 k-point    75 :       0.3636   -0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    76 :       0.4545   -0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    77 :       0.2727   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.2582      2.00000
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 k-point    78 :       0.3636   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -2.7228      2.00000
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 k-point    79 :       0.4545   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -2.2058      2.00000
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 k-point    80 :       0.2727   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.7550      2.00000
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 k-point    81 :       0.3636   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.1015      2.00000
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     20      27.8633      0.00000
     21      28.7507      0.00000
     22      30.3860      0.00000
     23      31.2712      0.00000
     24      32.8516      0.00000

 k-point    82 :       0.2727   -0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.4206      2.00000
      2       0.6017      2.00000
      3       2.3359      2.00000
      4       4.1906      2.00000
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     10      16.0742      0.00000
     11      17.5567      0.00000
     12      18.0654      0.00000
     13      19.1006      0.00000
     14      21.3759      0.00000
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     17      24.2717      0.00000
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     20      29.8447      0.00000
     21      29.8813      0.00000
     22      30.5637      0.00000
     23      31.9743      0.00000
     24      33.4915      0.00000

 k-point    83 :       0.0000    0.1818    0.1818
  band No.  band energies     occupation 
      1      -5.6121      2.00000
      2       3.3737      2.00000
      3       4.3431      2.00000
      4       4.3431      2.00000
      5       7.2450      0.00000
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      8      10.2263      0.00000
      9      12.4118      0.00000
     10      13.9689      0.00000
     11      15.6437      0.00000
     12      17.8095      0.00000
     13      17.8095      0.00000
     14      18.4321      0.00000
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     16      24.6067      0.00000
     17      24.6067      0.00000
     18      25.7720      0.00000
     19      27.0537      0.00000
     20      29.3246      0.00000
     21      32.0796      0.00000
     22      32.5262      0.00000
     23      32.5262      0.00000
     24      36.9359      0.00000

 k-point    84 :       0.3636    0.1818    0.1818
  band No.  band energies     occupation 
      1      -5.0782      2.00000
      2       1.6205      2.00000
      3       3.0440      2.00000
      4       4.9641      2.00000
      5       8.5896      0.00000
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      8      11.3007      0.00000
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     10      15.5162      0.00000
     11      16.2506      0.00000
     12      17.3424      0.00000
     13      19.3144      0.00000
     14      20.5644      0.00000
     15      22.0175      0.00000
     16      24.1301      0.00000
     17      25.8628      0.00000
     18      25.8746      0.00000
     19      27.1449      0.00000
     20      27.7569      0.00000
     21      31.8268      0.00000
     22      32.0451      0.00000
     23      33.3884      0.00000
     24      34.5325      0.00000

 k-point    85 :       0.4545    0.1818    0.1818
  band No.  band energies     occupation 
      1      -4.4710      2.00000
      2       0.4451      2.00000
      3       2.5653      2.00000
      4       4.5534      2.00000
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     10      15.7102      0.00000
     11      17.3851      0.00000
     12      17.6940      0.00000
     13      19.5168      0.00000
     14      21.5542      0.00000
     15      22.2203      0.00000
     16      23.1918      0.00000
     17      24.9165      0.00000
     18      26.7676      0.00000
     19      27.3345      0.00000
     20      29.1695      0.00000
     21      30.0184      0.00000
     22      31.1793      0.00000
     23      32.7908      0.00000
     24      33.5966      0.00000

 k-point    86 :      -0.4545    0.1818    0.1818
  band No.  band energies     occupation 
      1      -3.8091      2.00000
      2      -0.6570      2.00000
      3       2.4838      2.00000
      4       4.1707      2.00000
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     10      14.2378      0.00000
     11      17.0154      0.00000
     12      19.3262      0.00000
     13      20.3820      0.00000
     14      20.6137      0.00000
     15      22.0691      0.00000
     16      24.3419      0.00000
     17      25.4424      0.00000
     18      26.8516      0.00000
     19      27.6083      0.00000
     20      27.8899      0.00000
     21      29.6796      0.00000
     22      31.4525      0.00000
     23      32.4647      0.00000
     24      32.4859      0.00000

 k-point    87 :      -0.3636    0.1818    0.1818
  band No.  band energies     occupation 
      1      -3.5240      2.00000
      2      -1.0674      2.00000
      3       2.6344      2.00000
      4       3.8971      2.00000
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     10      15.1615      0.00000
     11      17.1356      0.00000
     12      18.3983      0.00000
     13      19.0850      0.00000
     14      21.1835      0.00000
     15      24.3120      0.00000
     16      24.5464      0.00000
     17      25.1588      0.00000
     18      26.4020      0.00000
     19      26.5959      0.00000
     20      27.2721      0.00000
     21      30.1595      0.00000
     22      31.4561      0.00000
     23      32.0671      0.00000
     24      32.1793      0.00000

 k-point    88 :      -0.2727    0.1818    0.1818
  band No.  band energies     occupation 
      1      -3.9940      2.00000
      2      -0.3723      2.00000
      3       2.9633      2.00000
      4       3.7697      2.00000
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     10      16.4803      0.00000
     11      17.1537      0.00000
     12      17.2791      0.00000
     13      18.3418      0.00000
     14      21.6806      0.00000
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     16      23.4189      0.00000
     17      25.0160      0.00000
     18      26.1006      0.00000
     19      26.9947      0.00000
     20      28.7058      0.00000
     21      29.5680      0.00000
     22      31.3614      0.00000
     23      32.3401      0.00000
     24      33.0822      0.00000

 k-point    89 :      -0.1818    0.1818    0.1818
  band No.  band energies     occupation 
      1      -4.6641      2.00000
      2       0.8521      2.00000
      3       3.4280      2.00000
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      5       7.5307      0.00000
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     10      15.3184      0.00000
     11      16.1495      0.00000
     12      18.8890      0.00000
     13      19.0299      0.00000
     14      20.6880      0.00000
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     17      25.1187      0.00000
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     19      27.3192      0.00000
     20      29.5442      0.00000
     21      30.3494      0.00000
     22      31.4705      0.00000
     23      32.6742      0.00000
     24      34.2847      0.00000

 k-point    90 :      -0.0909    0.1818    0.1818
  band No.  band energies     occupation 
      1      -5.2285      2.00000
      2       2.2165      2.00000
      3       3.9416      2.00000
      4       4.0015      2.00000
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     10      14.3028      0.00000
     11      16.3940      0.00000
     12      17.7873      0.00000
     13      18.7088      0.00000
     14      19.9941      0.00000
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     21      31.6161      0.00000
     22      32.7025      0.00000
     23      33.1441      0.00000
     24      34.9493      0.00000

 k-point    91 :       0.4545    0.2727    0.1818
  band No.  band energies     occupation 
      1      -4.4239      2.00000
      2       0.6156      2.00000
      3       2.3589      2.00000
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     12      18.1572      0.00000
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     14      21.4097      0.00000
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     22      30.4867      0.00000
     23      32.0275      0.00000
     24      33.4377      0.00000

 k-point    92 :      -0.4545    0.2727    0.1818
  band No.  band energies     occupation 
      1      -3.7580      2.00000
      2      -0.3523      2.00000
      3       1.9835      2.00000
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     10      14.3274      0.00000
     11      18.0450      0.00000
     12      19.5725      0.00000
     13      20.2028      0.00000
     14      20.7224      0.00000
     15      23.0903      0.00000
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     18      26.6591      0.00000
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     20      28.0152      0.00000
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     22      30.6067      0.00000
     23      31.7449      0.00000
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 k-point    93 :      -0.3636    0.2727    0.1818
  band No.  band energies     occupation 
      1      -3.2559      2.00000
      2      -1.0342      2.00000
      3       1.9887      2.00000
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     10      15.6278      0.00000
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     12      18.6583      0.00000
     13      21.2080      0.00000
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     21      29.9667      0.00000
     22      30.9129      0.00000
     23      31.0561      0.00000
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 k-point    94 :      -0.2727    0.2727    0.1818
  band No.  band energies     occupation 
      1      -3.5111      2.00000
      2      -0.6959      2.00000
      3       2.2069      2.00000
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     10      16.3284      0.00000
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     22      30.3221      0.00000
     23      31.7543      0.00000
     24      33.1930      0.00000

 k-point    95 :      -0.1818    0.2727    0.1818
  band No.  band energies     occupation 
      1      -4.1730      2.00000
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     10      16.3235      0.00000
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     12      18.1108      0.00000
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     22      31.1025      0.00000
     23      31.7082      0.00000
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 k-point    96 :      -0.0909    0.2727    0.1818
  band No.  band energies     occupation 
      1      -4.7834      2.00000
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      3       3.1359      2.00000
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     10      15.5874      0.00000
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     12      18.0899      0.00000
     13      19.4132      0.00000
     14      20.8497      0.00000
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     18      26.3024      0.00000
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     21      30.7503      0.00000
     22      31.4338      0.00000
     23      32.8534      0.00000
     24      34.4215      0.00000

 k-point    97 :      -0.4545    0.3636    0.1818
  band No.  band energies     occupation 
      1      -3.5505      2.00000
      2      -0.3777      2.00000
      3       1.9542      2.00000
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     10      15.1330      0.00000
     11      19.1900      0.00000
     12      19.4382      0.00000
     13      19.8230      0.00000
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     22      29.1011      0.00000
     23      32.1862      0.00000
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 k-point    98 :      -0.3636    0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.9224      2.00000
      2      -1.0689      2.00000
      3       1.6699      2.00000
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     10      16.2626      0.00000
     11      18.1824      0.00000
     12      19.6209      0.00000
     13      21.0738      0.00000
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     18      25.5035      0.00000
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     22      29.9822      0.00000
     23      31.1386      0.00000
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 k-point    99 :      -0.2727    0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.9141      2.00000
      2      -1.0729      2.00000
      3       1.6559      2.00000
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     10      16.2894      0.00000
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     12      19.6095      0.00000
     13      21.0322      0.00000
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     16      24.0292      0.00000
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     18      25.5914      0.00000
     19      26.1673      0.00000
     20      27.1397      0.00000
     21      28.3668      0.00000
     22      30.0397      0.00000
     23      31.1414      0.00000
     24      32.6775      0.00000

 k-point   100 :      -0.1818    0.3636    0.1818
  band No.  band energies     occupation 
      1      -3.5371      2.00000
      2      -0.3788      2.00000
      3       1.9235      2.00000
      4       3.1029      2.00000
      5       8.6940      0.00000
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     10      15.1480      0.00000
     11      19.1187      0.00000
     12      19.4867      0.00000
     13      19.7977      0.00000
     14      20.2074      0.00000
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     16      23.6174      0.00000
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     19      27.1012      0.00000
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     21      29.0306      0.00000
     22      29.1032      0.00000
     23      32.2140      0.00000
     24      33.4836      0.00000

 k-point   101 :      -0.3636    0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.5183      2.00000
      2      -1.4263      2.00000
      3       1.9016      2.00000
      4       2.2704      2.00000
      5       8.6607      0.00000
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     10      16.7056      0.00000
     11      18.0590      0.00000
     12      19.3808      0.00000
     13      21.1758      0.00000
     14      21.8797      0.00000
     15      22.4977      0.00000
     16      23.6636      0.00000
     17      24.1263      0.00000
     18      25.4881      0.00000
     19      26.2832      0.00000
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     22      29.2676      0.00000
     23      30.1178      0.00000
     24      31.9134      0.00000

 k-point   102 :      -0.2727    0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.3148      2.00000
      2      -1.5892      2.00000
      3       1.6131      2.00000
      4       2.3129      2.00000
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     10      16.3708      0.00000
     11      18.3416      0.00000
     12      19.5181      0.00000
     13      21.2372      0.00000
     14      22.2936      0.00000
     15      23.5841      0.00000
     16      23.7558      0.00000
     17      24.4931      0.00000
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     19      25.2898      0.00000
     20      26.4044      0.00000
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     22      29.7978      0.00000
     23      32.1154      0.00000
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 k-point   103 :       0.3636   -0.4545    0.1818
  band No.  band energies     occupation 
      1      -3.5489      2.00000
      2      -0.3900      2.00000
      3       1.9358      2.00000
      4       3.0952      2.00000
      5       8.7650      0.00000
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     10      15.0751      0.00000
     11      19.0876      0.00000
     12      19.4786      0.00000
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     22      29.1578      0.00000
     23      32.2075      0.00000
     24      33.3705      0.00000

 k-point   104 :       0.3636   -0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.9240      2.00000
      2      -1.0815      2.00000
      3       1.6566      2.00000
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     10      16.1956      0.00000
     11      18.0707      0.00000
     12      19.5434      0.00000
     13      20.9654      0.00000
     14      21.8983      0.00000
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     16      24.1151      0.00000
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     22      30.1133      0.00000
     23      31.1837      0.00000
     24      32.8245      0.00000

 k-point   105 :       0.4545   -0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.5201      2.00000
      2      -1.4333      2.00000
      3       1.8897      2.00000
      4       2.2684      2.00000
      5       8.6856      0.00000
      6       8.8922      0.00000
      7      11.2805      0.00000
      8      12.8565      0.00000
      9      15.1668      0.00000
     10      16.6125      0.00000
     11      17.9467      0.00000
     12      19.2618      0.00000
     13      21.1408      0.00000
     14      21.9599      0.00000
     15      22.4820      0.00000
     16      23.6874      0.00000
     17      24.1192      0.00000
     18      25.4186      0.00000
     19      26.3087      0.00000
     20      26.5853      0.00000
     21      28.4159      0.00000
     22      29.3407      0.00000
     23      30.1765      0.00000
     24      32.0423      0.00000

 k-point   106 :       0.4545   -0.2727    0.1818
  band No.  band energies     occupation 
      1      -2.3231      2.00000
      2      -1.5955      2.00000
      3       1.6129      2.00000
      4       2.3032      2.00000
      5       9.0376      0.00000
      6      10.3130      0.00000
      7      11.0473      0.00000
      8      11.0531      0.00000
      9      15.1850      0.00000
     10      16.2670      0.00000
     11      18.2495      0.00000
     12      19.4223      0.00000
     13      21.1962      0.00000
     14      22.2118      0.00000
     15      23.6638      0.00000
     16      23.7369      0.00000
     17      24.5535      0.00000
     18      24.6637      0.00000
     19      25.1782      0.00000
     20      26.4360      0.00000
     21      28.4588      0.00000
     22      29.8011      0.00000
     23      32.2613      0.00000
     24      32.4605      0.00000

 k-point   107 :       0.0000    0.2727    0.2727
  band No.  band energies     occupation 
      1      -4.9091      2.00000
      2       1.7665      2.00000
      3       3.6266      2.00000
      4       3.6266      2.00000
      5       6.6556      0.00000
      6       8.4725      0.00000
      7      11.7738      0.00000
      8      11.7738      0.00000
      9      14.0794      0.00000
     10      14.7633      0.00000
     11      17.5031      0.00000
     12      18.8423      0.00000
     13      18.8423      0.00000
     14      19.6475      0.00000
     15      22.4984      0.00000
     16      22.4984      0.00000
     17      23.2923      0.00000
     18      25.4091      0.00000
     19      27.1165      0.00000
     20      30.8931      0.00000
     21      31.4528      0.00000
     22      32.4815      0.00000
     23      32.4815      0.00000
     24      34.4849      0.00000

 k-point   108 :      -0.4545    0.2727    0.2727
  band No.  band energies     occupation 
      1      -3.8396      2.00000
      2      -0.1673      2.00000
      3       1.7305      2.00000
      4       4.1096      2.00000
      5       7.8396      0.00000
      6      10.8349      0.00000
      7      11.2006      0.00000
      8      12.0225      0.00000
      9      12.3647      0.00000
     10      14.2503      0.00000
     11      18.7190      0.00000
     12      19.3564      0.00000
     13      19.7360      0.00000
     14      22.3370      0.00000
     15      22.5698      0.00000
     16      23.0749      0.00000
     17      23.6952      0.00000
     18      26.2750      0.00000
     19      28.1094      0.00000
     20      28.5499      0.00000
     21      29.9623      0.00000
     22      31.1314      0.00000
     23      31.4914      0.00000
     24      31.6797      0.00000

 k-point   109 :      -0.3636    0.2727    0.2727
  band No.  band energies     occupation 
      1      -3.2120      2.00000
      2      -0.9172      2.00000
      3       1.5686      2.00000
      4       3.7126      2.00000
      5       7.4034      0.00000
      6      11.4225      0.00000
      7      11.4563      0.00000
      8      12.3012      0.00000
      9      13.4069      0.00000
     10      13.4532      0.00000
     11      18.7337      0.00000
     12      20.7495      0.00000
     13      20.7707      0.00000
     14      21.5466      0.00000
     15      22.1046      0.00000
     16      23.3718      0.00000
     17      24.6020      0.00000
     18      25.4428      0.00000
     19      27.3987      0.00000
     20      27.7129      0.00000
     21      29.7518      0.00000
     22      30.3475      0.00000
     23      31.2549      0.00000
     24      31.9948      0.00000

 k-point   110 :      -0.2727    0.2727    0.2727
  band No.  band energies     occupation 
      1      -3.1476      2.00000
      2      -1.0016      2.00000
      3       1.8450      2.00000
      4       3.4426      2.00000
      5       7.1204      0.00000
      6      10.3528      0.00000
      7      11.7370      0.00000
      8      11.7658      0.00000
      9      15.1088      0.00000
     10      15.2028      0.00000
     11      18.7563      0.00000
     12      18.7678      0.00000
     13      19.3092      0.00000
     14      23.1541      0.00000
     15      23.1684      0.00000
     16      23.6466      0.00000
     17      24.1771      0.00000
     18      25.4318      0.00000
     19      25.4597      0.00000
     20      28.3303      0.00000
     21      29.2358      0.00000
     22      29.9065      0.00000
     23      30.3549      0.00000
     24      33.7675      0.00000

 k-point   111 :      -0.1818    0.2727    0.2727
  band No.  band energies     occupation 
      1      -3.7489      2.00000
      2      -0.2091      2.00000
      3       2.4015      2.00000
      4       3.3331      2.00000
      5       6.9892      0.00000
      6       8.8977      0.00000
      7      11.9026      0.00000
      8      12.0888      0.00000
      9      16.6469      0.00000
     10      16.8855      0.00000
     11      17.2666      0.00000
     12      17.4416      0.00000
     13      19.2885      0.00000
     14      21.2202      0.00000
     15      22.3086      0.00000
     16      23.9393      0.00000
     17      24.0887      0.00000
     18      25.0028      0.00000
     19      26.7710      0.00000
     20      27.8855      0.00000
     21      30.2089      0.00000
     22      30.5421      0.00000
     23      31.0604      0.00000
     24      33.2050      0.00000

 k-point   112 :      -0.0909    0.2727    0.2727
  band No.  band energies     occupation 
      1      -4.4003      2.00000
      2       0.8161      2.00000
      3       3.1052      2.00000
      4       3.3957      2.00000
      5       6.7858      0.00000
      6       8.1734      0.00000
      7      12.0601      0.00000
      8      12.2287      0.00000
      9      15.5188      0.00000
     10      15.5248      0.00000
     11      17.7040      0.00000
     12      18.9184      0.00000
     13      19.3998      0.00000
     14      20.3666      0.00000
     15      21.4194      0.00000
     16      22.3571      0.00000
     17      23.2903      0.00000
     18      25.0947      0.00000
     19      27.6895      0.00000
     20      29.9427      0.00000
     21      30.9494      0.00000
     22      31.5671      0.00000
     23      32.1212      0.00000
     24      32.8387      0.00000

 k-point   113 :      -0.3636    0.3636    0.2727
  band No.  band energies     occupation 
      1      -3.1023      2.00000
      2      -0.8889      2.00000
      3       1.4475      2.00000
      4       3.3076      2.00000
      5       7.9809      0.00000
      6      10.7206      0.00000
      7      11.4448      0.00000
      8      12.2822      0.00000
      9      13.2077      0.00000
     10      14.3840      0.00000
     11      19.8288      0.00000
     12      20.1358      0.00000
     13      20.2926      0.00000
     14      22.0080      0.00000
     15      22.1634      0.00000
     16      23.2518      0.00000
     17      24.6008      0.00000
     18      25.2960      0.00000
     19      26.9961      0.00000
     20      27.9164      0.00000
     21      28.6970      0.00000
     22      30.3073      0.00000
     23      31.1285      0.00000
     24      32.7510      0.00000

 k-point   114 :      -0.2727    0.3636    0.2727
  band No.  band energies     occupation 
      1      -2.7135      2.00000
      2      -1.2870      2.00000
      3       1.5425      2.00000
      4       2.9904      2.00000
      5       7.6151      0.00000
      6      10.2630      0.00000
      7      11.3336      0.00000
      8      12.9291      0.00000
      9      13.7072      0.00000
     10      15.7275      0.00000
     11      18.7000      0.00000
     12      19.9245      0.00000
     13      21.1619      0.00000
     14      21.6274      0.00000
     15      22.8380      0.00000
     16      23.7581      0.00000
     17      24.1194      0.00000
     18      24.8348      0.00000
     19      26.7110      0.00000
     20      27.5948      0.00000
     21      28.0535      0.00000
     22      30.0443      0.00000
     23      30.3095      0.00000
     24      32.7439      0.00000

 k-point   115 :      -0.1818    0.3636    0.2727
  band No.  band energies     occupation 
      1      -3.1685      2.00000
      2      -0.7955      2.00000
      3       2.0435      2.00000
      4       2.8803      2.00000
      5       7.4034      0.00000
      6       8.7127      0.00000
      7      11.6309      0.00000
      8      13.7495      0.00000
      9      14.9286      0.00000
     10      16.7996      0.00000
     11      17.6505      0.00000
     12      19.4077      0.00000
     13      20.1526      0.00000
     14      20.6979      0.00000
     15      22.6424      0.00000
     16      23.1855      0.00000
     17      25.0487      0.00000
     18      25.7741      0.00000
     19      25.9688      0.00000
     20      27.7061      0.00000
     21      28.3507      0.00000
     22      29.2446      0.00000
     23      30.5983      0.00000
     24      32.5562      0.00000

 k-point   116 :      -0.0909    0.3636    0.2727
  band No.  band energies     occupation 
      1      -3.8400      2.00000
      2       0.0232      2.00000
      3       2.6638      2.00000
      4       3.0595      2.00000
      5       7.0578      0.00000
      6       7.9226      0.00000
      7      11.9799      0.00000
      8      13.3888      0.00000
      9      15.7209      0.00000
     10      16.8694      0.00000
     11      17.4038      0.00000
     12      18.8399      0.00000
     13      19.7223      0.00000
     14      20.3769      0.00000
     15      21.7905      0.00000
     16      22.3893      0.00000
     17      23.9932      0.00000
     18      25.0724      0.00000
     19      27.8152      0.00000
     20      28.2225      0.00000
     21      29.6198      0.00000
     22      30.2016      0.00000
     23      31.8485      0.00000
     24      32.7914      0.00000

 k-point   117 :      -0.2727    0.4545    0.2727
  band No.  band energies     occupation 
      1      -2.3153      2.00000
      2      -1.5789      2.00000
      3       1.6191      2.00000
      4       2.2949      2.00000
      5       8.9620      0.00000
      6      10.2464      0.00000
      7      10.9898      0.00000
      8      11.0073      0.00000
      9      15.2720      0.00000
     10      16.3393      0.00000
     11      18.3474      0.00000
     12      19.5166      0.00000
     13      21.2923      0.00000
     14      22.2762      0.00000
     15      23.6315      0.00000
     16      23.8059      0.00000
     17      24.5545      0.00000
     18      24.5707      0.00000
     19      25.2601      0.00000
     20      26.3165      0.00000
     21      28.4791      0.00000
     22      29.8284      0.00000
     23      32.1997      0.00000
     24      32.3810      0.00000

 k-point   118 :      -0.1818    0.4545    0.2727
  band No.  band energies     occupation 
      1      -2.5033      2.00000
      2      -1.4165      2.00000
      3       1.8783      2.00000
      4       2.2645      2.00000
      5       8.6133      0.00000
      6       8.8251      0.00000
      7      11.2265      0.00000
      8      12.8119      0.00000
      9      15.2446      0.00000
     10      16.7014      0.00000
     11      18.0149      0.00000
     12      19.3418      0.00000
     13      21.1940      0.00000
     14      21.9483      0.00000
     15      22.5651      0.00000
     16      23.7068      0.00000
     17      24.1712      0.00000
     18      25.5406      0.00000
     19      26.1980      0.00000
     20      26.5159      0.00000
     21      28.4153      0.00000
     22      29.3212      0.00000
     23      30.1732      0.00000
     24      32.0106      0.00000

 k-point   119 :       0.0000    0.3636    0.3636
  band No.  band energies     occupation 
      1      -3.9467      2.00000
      2       0.1657      2.00000
      3       3.1230      2.00000
      4       3.1230      2.00000
      5       6.3009      0.00000
      6       7.3340      0.00000
      7      13.4181      0.00000
      8      13.4181      0.00000
      9      15.8718      0.00000
     10      15.9927      0.00000
     11      18.7582      0.00000
     12      18.7582      0.00000
     13      19.0974      0.00000
     14      21.0189      0.00000
     15      21.3069      0.00000
     16      22.2331      0.00000
     17      22.2331      0.00000
     18      24.3377      0.00000
     19      28.8750      0.00000
     20      29.3096      0.00000
     21      30.0049      0.00000
     22      30.0049      0.00000
     23      31.3337      0.00000
     24      32.7234      0.00000

 k-point   120 :      -0.2727    0.3636    0.3636
  band No.  band energies     occupation 
      1      -2.6156      2.00000
      2      -1.3851      2.00000
      3       1.3817      2.00000
      4       3.3295      2.00000
      5       6.9534      0.00000
      6      10.1931      0.00000
      7      12.7878      0.00000
      8      13.3440      0.00000
      9      13.5641      0.00000
     10      13.9083      0.00000
     11      20.3722      0.00000
     12      20.7172      0.00000
     13      21.1010      0.00000
     14      21.2620      0.00000
     15      21.3331      0.00000
     16      22.9384      0.00000
     17      24.4904      0.00000
     18      25.5292      0.00000
     19      27.2947      0.00000
     20      27.4803      0.00000
     21      28.1864      0.00000
     22      28.6464      0.00000
     23      31.1017      0.00000
     24      31.7864      0.00000

 k-point   121 :      -0.1818    0.3636    0.3636
  band No.  band energies     occupation 
      1      -2.6676      2.00000
      2      -1.3564      2.00000
      3       1.8481      2.00000
      4       3.0890      2.00000
      5       6.6804      0.00000
      6       8.4930      0.00000
      7      13.4554      0.00000
      8      13.6157      0.00000
      9      15.3519      0.00000
     10      15.4139      0.00000
     11      18.8794      0.00000
     12      19.2558      0.00000
     13      20.8926      0.00000
     14      20.9183      0.00000
     15      21.5507      0.00000
     16      23.7309      0.00000
     17      24.9982      0.00000
     18      25.1767      0.00000
     19      26.3009      0.00000
     20      27.6903      0.00000
     21      28.3051      0.00000
     22      28.6143      0.00000
     23      29.4581      0.00000
     24      31.3056      0.00000

 k-point   122 :      -0.0909    0.3636    0.3636
  band No.  band energies     occupation 
      1      -3.3309      2.00000
      2      -0.6434      2.00000
      3       2.6030      2.00000
      4       3.0179      2.00000
      5       6.5096      0.00000
      6       7.3345      0.00000
      7      13.7383      0.00000
      8      13.7446      0.00000
      9      17.0295      0.00000
     10      17.1053      0.00000
     11      17.3571      0.00000
     12      17.5943      0.00000
     13      20.1452      0.00000
     14      20.6550      0.00000
     15      21.3302      0.00000
     16      23.3826      0.00000
     17      23.7654      0.00000
     18      24.8267      0.00000
     19      27.0028      0.00000
     20      28.6296      0.00000
     21      28.6431      0.00000
     22      29.4131      0.00000
     23      30.0234      0.00000
     24      31.7683      0.00000

 k-point   123 :      -0.1818    0.4545    0.3636
  band No.  band energies     occupation 
      1      -2.1880      2.00000
      2      -1.8061      2.00000
      3       1.8383      2.00000
      4       2.6671      2.00000
      5       7.2718      0.00000
      6       8.5032      0.00000
      7      13.0552      0.00000
      8      13.2828      0.00000
      9      15.3303      0.00000
     10      15.9517      0.00000
     11      18.5737      0.00000
     12      19.3531      0.00000
     13      21.0864      0.00000
     14      21.7389      0.00000
     15      22.3316      0.00000
     16      22.7196      0.00000
     17      24.6208      0.00000
     18      25.3984      0.00000
     19      26.5468      0.00000
     20      27.2286      0.00000
     21      28.5997      0.00000
     22      28.6237      0.00000
     23      29.6743      0.00000
     24      30.1938      0.00000

 k-point   124 :      -0.0909    0.4545    0.3636
  band No.  band energies     occupation 
      1      -2.6806      2.00000
      2      -1.3632      2.00000
      3       2.4748      2.00000
      4       2.5980      2.00000
      5       6.9911      0.00000
      6       7.2659      0.00000
      7      13.5012      0.00000
      8      14.9066      0.00000
      9      15.5191      0.00000
     10      16.9545      0.00000
     11      17.6392      0.00000
     12      19.1420      0.00000
     13      19.3375      0.00000
     14      20.9462      0.00000
     15      22.2055      0.00000
     16      23.5826      0.00000
     17      24.6986      0.00000
     18      25.6842      0.00000
     19      26.4543      0.00000
     20      26.5836      0.00000
     21      28.6239      0.00000
     22      28.9925      0.00000
     23      29.1787      0.00000
     24      30.5302      0.00000

 k-point   125 :       0.0000    0.4545    0.4545
  band No.  band energies     occupation 
      1      -2.7510      2.00000
      2      -1.3619      2.00000
      3       2.8655      2.00000
      4       2.8655      2.00000
      5       6.2637      0.00000
      6       6.5958      0.00000
      7      15.0927      0.00000
      8      15.0927      0.00000
      9      17.1576      0.00000
     10      17.1576      0.00000
     11      17.2897      0.00000
     12      17.7800      0.00000
     13      19.0098      0.00000
     14      19.1276      0.00000
     15      23.4029      0.00000
     16      24.2185      0.00000
     17      24.2185      0.00000
     18      24.7597      0.00000
     19      26.9417      0.00000
     20      26.9877      0.00000
     21      26.9877      0.00000
     22      28.1731      0.00000
     23      30.2694      0.00000
     24      31.4588      0.00000

 k-point   126 :      -0.0909    0.4545    0.4545
  band No.  band energies     occupation 
      1      -2.1139      2.00000
      2      -2.0004      2.00000
      3       2.4376      2.00000
      4       2.8900      2.00000
      5       6.4464      0.00000
      6       7.0192      0.00000
      7      15.0161      0.00000
      8      15.2574      0.00000
      9      15.7805      0.00000
     10      15.9423      0.00000
     11      18.7586      0.00000
     12      18.7869      0.00000
     13      18.9159      0.00000
     14      19.4816      0.00000
     15      23.4862      0.00000
     16      23.7969      0.00000
     17      25.2631      0.00000
     18      25.5543      0.00000
     19      25.9454      0.00000
     20      26.6377      0.00000
     21      27.2435      0.00000
     22      27.8423      0.00000
     23      29.8906      0.00000
     24      30.6805      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
 18.432  25.716   0.000   0.000   0.000   0.000   0.000   0.000
 25.716  35.882   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.180  -0.000  -0.000   7.789  -0.000  -0.000
  0.000   0.000  -0.000   4.180  -0.000  -0.000   7.789  -0.000
  0.000   0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.789
  0.000   0.000   7.789  -0.000  -0.000  14.526  -0.000  -0.000
  0.000   0.000  -0.000   7.789  -0.000  -0.000  14.526  -0.000
  0.000   0.000  -0.000  -0.000   7.789  -0.000  -0.000  14.526
 total augmentation occupancy for first ion, spin component:            1
  5.565  -2.085   0.000  -0.000   0.000   0.000   0.000   0.000
 -2.085   0.897  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   2.925  -0.000   0.000  -0.656   0.000  -0.000
 -0.000   0.000  -0.000   2.925   0.000   0.000  -0.656  -0.000
  0.000   0.000   0.000   0.000   2.916  -0.000  -0.000  -0.652
  0.000   0.000  -0.656   0.000  -0.000   0.155  -0.000   0.000
  0.000   0.000   0.000  -0.656  -0.000  -0.000   0.155   0.000
  0.000  -0.000  -0.000  -0.000  -0.652   0.000   0.000   0.154


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.751   0.931   0.000   1.682
    2        0.751   0.931   0.000   1.682
--------------------------------------------------
tot          1.502   1.862   0.000   3.364
 
    CHARGE:  cpu time      0.2972: real time      0.2973
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      1.3291: real time      1.3293
    STRESS:  cpu time      2.9660: real time      2.9667
    FORCOR:  cpu time      0.0060: real time      0.0060
    FORHAR:  cpu time      0.0014: real time      0.0013
    MIXING:  cpu time      0.0058: real time      0.0058
    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     3.30941     3.30941     3.30941
  Ewald     -76.12193   -75.59809   -75.59809     0.00000     0.00000    -0.00000
  Hartree     4.97565     5.06857     5.06857     0.00000     0.00000     0.00000
  E(xc)     -25.27391   -25.27453   -25.27453     0.00000     0.00000     0.00000
  Local     -29.00239   -29.65389   -29.65389     0.00000     0.00000     0.00000
  n-local    77.48500    79.48084    75.64335     1.90115    -1.30834     0.27790
  augment   -11.64930   -11.64962   -11.64962    -0.00000    -0.00000    -0.00000
  Kinetic    56.46991    56.72543    55.88732     2.59496    -1.47253     0.84541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19244     0.07031     0.07031     0.00000    -0.00000     0.00000
  in kB       7.57783     2.76872     2.76872     0.00000    -0.00000     0.00000
  external pressure =        4.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.69
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.183772432  0.182851261  0.182851261
     2.720756289  0.000000000  2.734462956     0.183772432 -0.182851261  0.182851261
     2.720756289  2.734462956  0.000000000     0.183772432  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.857434697  3.857434697     0.317240404  0.317240404  0.317240404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.379E-07 0.383E-07 0.393E-07   -.134E-15 0.811E-15 0.354E-15   0.278E-16 0.486E-16 0.694E-16   0.101E-08 0.986E-09 0.986E-09
   -.379E-07 -.383E-07 -.393E-07   0.242E-15 -.905E-15 0.269E-15   -.278E-16 -.486E-16 -.694E-16   -.101E-08 -.986E-09 -.986E-09
 -----------------------------------------------------------------------------------------------
   -.310E-13 -.488E-13 -.252E-13   0.108E-15 -.945E-16 0.622E-15   0.000E+00 0.000E+00 0.000E+00   -.567E-14 -.348E-14 -.308E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.36038      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  =       -10.84914652 eV

  energy  without entropy=      -10.84914652  energy(sigma->0) =      -10.84914652
 


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


    POTLOK:  cpu time      0.1400: real time      0.1400


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


     LOOP+:  cpu time     55.2583: real time     55.2720
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.751   0.931   0.000   1.682
    2        0.751   0.931   0.000   1.682
--------------------------------------------------
tot          1.502   1.862   0.000   3.364
 

 total amount of memory used by VASP MPI-rank0   144812. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      10063. kBytes
   fftplans                                :      32136. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      60915. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       61.265
                            User time (sec):       59.272
                          System time (sec):        1.993
                         Elapsed time (sec):       61.318
  
                   Maximum memory used (kb):     1670272.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       775484
                          Major page faults:            0
                 Voluntary context switches:         2584
