 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.25  12:42:46
 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 2.38   2 2.38
   2  0.250  0.250  0.250-   1 2.36   1 2.36   1 2.38   1 2.38
 
  LATTYP: Found a body centered orthorhombic cell.
 ALAT       =     3.8477304435
 B/A-ratio  =     1.0100505038
 C/A-ratio  =     1.4213381090
  
  Lattice vectors:
  
 A1 = (  -2.7344629563,   2.7344629563,   0.0000000000)
 A2 = (  -2.7344629563,  -2.7344629563,   0.0000000000)
 A3 = (   2.7344629563,   0.0273446296,   2.7343262297)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_2v.
 The point group associated with its full space group is D_2h.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_2v.
 The point group associated with its full space group is D_2h.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.8907

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.761807586  2.734326230    -0.182851261  0.182851261  0.181031800
     2.734462956  0.027344630  2.734326230     0.182851261 -0.182851261  0.184689008
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.184689008

  length of vectors
     3.886402073  3.867114599  3.867114599     0.315660704  0.317772241  0.317772241

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

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

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

 
 
 KPOINTS: Gamma mesh                              

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.016622842  0.016622842  0.016457436     0.090909091  0.000000000 -0.000000000
     0.016622842 -0.016622842  0.016789910    -0.000000000  0.090909091  0.000000000
     0.016622842  0.016622842 -0.016789910     0.000000000  0.000000000  0.090909091

  Length of vectors
     0.028696428  0.028888386  0.028888386

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    216 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090909  0.000000  0.000000      4.000000
  0.181818  0.000000  0.000000      4.000000
  0.272727  0.000000  0.000000      4.000000
  0.363636  0.000000  0.000000      4.000000
  0.454545  0.000000  0.000000      4.000000
  0.000000  0.090909  0.000000      4.000000
  0.090909  0.090909  0.000000      4.000000
  0.181818  0.090909  0.000000      8.000000
  0.272727  0.090909  0.000000      8.000000
  0.363636  0.090909  0.000000      8.000000
  0.454545  0.090909  0.000000      8.000000
 -0.454545  0.090909  0.000000      8.000000
 -0.363636  0.090909  0.000000      8.000000
 -0.272727  0.090909  0.000000      8.000000
 -0.181818  0.090909  0.000000      8.000000
 -0.090909  0.090909  0.000000      8.000000
  0.000000  0.181818  0.000000      4.000000
  0.090909  0.181818  0.000000      8.000000
  0.181818  0.181818  0.000000      4.000000
  0.272727  0.181818  0.000000      8.000000
  0.363636  0.181818  0.000000      8.000000
  0.454545  0.181818  0.000000      8.000000
 -0.454545  0.181818  0.000000      8.000000
 -0.363636  0.181818  0.000000      8.000000
 -0.272727  0.181818  0.000000      8.000000
 -0.181818  0.181818  0.000000      8.000000
 -0.090909  0.181818  0.000000      8.000000
  0.000000  0.272727  0.000000      4.000000
  0.090909  0.272727  0.000000      8.000000
  0.181818  0.272727  0.000000      8.000000
  0.272727  0.272727  0.000000      4.000000
  0.363636  0.272727  0.000000      8.000000
  0.454545  0.272727  0.000000      8.000000
 -0.454545  0.272727  0.000000      8.000000
 -0.363636  0.272727  0.000000      8.000000
 -0.272727  0.272727  0.000000      8.000000
 -0.181818  0.272727  0.000000      8.000000
 -0.090909  0.272727  0.000000      8.000000
  0.000000  0.363636  0.000000      4.000000
  0.090909  0.363636  0.000000      8.000000
  0.181818  0.363636  0.000000      8.000000
  0.272727  0.363636  0.000000      8.000000
  0.363636  0.363636  0.000000      4.000000
  0.454545  0.363636  0.000000      8.000000
 -0.454545  0.363636  0.000000      8.000000
 -0.363636  0.363636  0.000000      8.000000
 -0.272727  0.363636  0.000000      8.000000
 -0.181818  0.363636  0.000000      8.000000
 -0.090909  0.363636  0.000000      8.000000
  0.000000  0.454545  0.000000      4.000000
  0.090909  0.454545  0.000000      8.000000
  0.181818  0.454545  0.000000      8.000000
  0.272727  0.454545  0.000000      8.000000
  0.363636  0.454545  0.000000      8.000000
  0.454545  0.454545  0.000000      4.000000
 -0.454545  0.454545  0.000000      8.000000
 -0.363636  0.454545  0.000000      8.000000
 -0.272727  0.454545  0.000000      8.000000
 -0.181818  0.454545  0.000000      8.000000
 -0.090909  0.454545  0.000000      8.000000
  0.000000  0.090909  0.090909      2.000000
  0.181818  0.090909  0.090909      2.000000
  0.272727  0.090909  0.090909      4.000000
  0.363636  0.090909  0.090909      4.000000
  0.454545  0.090909  0.090909      4.000000
 -0.454545  0.090909  0.090909      4.000000
 -0.363636  0.090909  0.090909      4.000000
 -0.272727  0.090909  0.090909      4.000000
 -0.181818  0.090909  0.090909      4.000000
 -0.090909  0.090909  0.090909      4.000000
  0.000000  0.181818  0.090909      4.000000
  0.272727  0.181818  0.090909      4.000000
  0.363636  0.181818  0.090909      8.000000
  0.454545  0.181818  0.090909      8.000000
 -0.454545  0.181818  0.090909      8.000000
 -0.363636  0.181818  0.090909      8.000000
 -0.272727  0.181818  0.090909      8.000000
 -0.181818  0.181818  0.090909      8.000000
 -0.090909  0.181818  0.090909      8.000000
  0.000000  0.272727  0.090909      4.000000
  0.181818  0.272727  0.090909      8.000000
  0.363636  0.272727  0.090909      4.000000
  0.454545  0.272727  0.090909      8.000000
 -0.454545  0.272727  0.090909      8.000000
 -0.363636  0.272727  0.090909      8.000000
 -0.272727  0.272727  0.090909      8.000000
 -0.181818  0.272727  0.090909      8.000000
 -0.090909  0.272727  0.090909      8.000000
  0.000000  0.363636  0.090909      4.000000
  0.181818  0.363636  0.090909      8.000000
  0.272727  0.363636  0.090909      8.000000
  0.454545  0.363636  0.090909      4.000000
 -0.454545  0.363636  0.090909      8.000000
 -0.363636  0.363636  0.090909      8.000000
 -0.272727  0.363636  0.090909      8.000000
 -0.181818  0.363636  0.090909      8.000000
 -0.090909  0.363636  0.090909      8.000000
  0.000000  0.454545  0.090909      4.000000
  0.181818  0.454545  0.090909      8.000000
  0.272727  0.454545  0.090909      8.000000
  0.363636  0.454545  0.090909      8.000000
 -0.454545  0.454545  0.090909      4.000000
 -0.363636  0.454545  0.090909      8.000000
 -0.272727  0.454545  0.090909      8.000000
 -0.181818  0.454545  0.090909      8.000000
 -0.090909  0.454545  0.090909      8.000000
  0.000000 -0.454545  0.090909      4.000000
  0.181818 -0.454545  0.090909      8.000000
  0.272727 -0.454545  0.090909      8.000000
  0.363636 -0.454545  0.090909      8.000000
  0.454545 -0.454545  0.090909      8.000000
 -0.363636 -0.454545  0.090909      4.000000
 -0.272727 -0.454545  0.090909      8.000000
 -0.181818 -0.454545  0.090909      8.000000
 -0.090909 -0.454545  0.090909      8.000000
  0.000000 -0.363636  0.090909      4.000000
  0.272727 -0.363636  0.090909      8.000000
  0.363636 -0.363636  0.090909      8.000000
  0.454545 -0.363636  0.090909      8.000000
 -0.272727 -0.363636  0.090909      4.000000
 -0.181818 -0.363636  0.090909      8.000000
 -0.090909 -0.363636  0.090909      8.000000
  0.000000 -0.272727  0.090909      4.000000
  0.272727 -0.272727  0.090909      8.000000
  0.363636 -0.272727  0.090909      8.000000
  0.454545 -0.272727  0.090909      8.000000
 -0.454545 -0.272727  0.090909      8.000000
 -0.181818 -0.272727  0.090909      4.000000
 -0.090909 -0.272727  0.090909      8.000000
  0.000000 -0.181818  0.090909      4.000000
  0.272727 -0.181818  0.090909      8.000000
  0.363636 -0.181818  0.090909      8.000000
  0.454545 -0.181818  0.090909      8.000000
 -0.454545 -0.181818  0.090909      8.000000
 -0.363636 -0.181818  0.090909      8.000000
 -0.090909 -0.181818  0.090909      4.000000
  0.000000 -0.090909  0.090909      2.000000
  0.272727 -0.090909  0.090909      8.000000
  0.363636 -0.090909  0.090909      8.000000
  0.454545 -0.090909  0.090909      8.000000
  0.000000  0.181818  0.181818      2.000000
  0.363636  0.181818  0.181818      2.000000
  0.454545  0.181818  0.181818      4.000000
 -0.454545  0.181818  0.181818      4.000000
 -0.363636  0.181818  0.181818      4.000000
 -0.272727  0.181818  0.181818      4.000000
 -0.181818  0.181818  0.181818      4.000000
 -0.090909  0.181818  0.181818      4.000000
  0.000000  0.272727  0.181818      4.000000
  0.454545  0.272727  0.181818      4.000000
 -0.454545  0.272727  0.181818      8.000000
 -0.363636  0.272727  0.181818      8.000000
 -0.272727  0.272727  0.181818      8.000000
 -0.181818  0.272727  0.181818      8.000000
 -0.090909  0.272727  0.181818      8.000000
  0.000000  0.363636  0.181818      4.000000
 -0.454545  0.363636  0.181818      4.000000
 -0.363636  0.363636  0.181818      8.000000
 -0.272727  0.363636  0.181818      8.000000
 -0.181818  0.363636  0.181818      8.000000
 -0.090909  0.363636  0.181818      8.000000
  0.000000  0.454545  0.181818      4.000000
 -0.363636  0.454545  0.181818      4.000000
 -0.272727  0.454545  0.181818      8.000000
 -0.181818  0.454545  0.181818      8.000000
 -0.090909  0.454545  0.181818      8.000000
  0.000000 -0.454545  0.181818      4.000000
  0.363636 -0.454545  0.181818      8.000000
 -0.272727 -0.454545  0.181818      4.000000
 -0.181818 -0.454545  0.181818      8.000000
 -0.090909 -0.454545  0.181818      8.000000
  0.000000 -0.363636  0.181818      4.000000
  0.363636 -0.363636  0.181818      8.000000
  0.454545 -0.363636  0.181818      8.000000
 -0.181818 -0.363636  0.181818      4.000000
 -0.090909 -0.363636  0.181818      8.000000
  0.000000 -0.272727  0.181818      4.000000
  0.454545 -0.272727  0.181818      8.000000
 -0.090909 -0.272727  0.181818      4.000000
  0.000000 -0.181818  0.181818      2.000000
  0.454545 -0.181818  0.181818      8.000000
  0.000000  0.272727  0.272727      2.000000
 -0.454545  0.272727  0.272727      2.000000
 -0.363636  0.272727  0.272727      4.000000
 -0.272727  0.272727  0.272727      4.000000
 -0.181818  0.272727  0.272727      4.000000
 -0.090909  0.272727  0.272727      4.000000
  0.000000  0.363636  0.272727      4.000000
 -0.363636  0.363636  0.272727      4.000000
 -0.272727  0.363636  0.272727      8.000000
 -0.181818  0.363636  0.272727      8.000000
 -0.090909  0.363636  0.272727      8.000000
  0.000000  0.454545  0.272727      4.000000
 -0.272727  0.454545  0.272727      4.000000
 -0.181818  0.454545  0.272727      8.000000
 -0.090909  0.454545  0.272727      8.000000
  0.000000 -0.454545  0.272727      4.000000
 -0.181818 -0.454545  0.272727      4.000000
 -0.090909 -0.454545  0.272727      8.000000
  0.000000 -0.363636  0.272727      4.000000
 -0.090909 -0.363636  0.272727      4.000000
  0.000000 -0.272727  0.272727      2.000000
  0.000000  0.363636  0.363636      2.000000
 -0.272727  0.363636  0.363636      2.000000
 -0.181818  0.363636  0.363636      4.000000
 -0.090909  0.363636  0.363636      4.000000
  0.000000  0.454545  0.363636      4.000000
 -0.181818  0.454545  0.363636      4.000000
 -0.090909  0.454545  0.363636      8.000000
  0.000000 -0.454545  0.363636      4.000000
 -0.090909 -0.454545  0.363636      4.000000
  0.000000 -0.363636  0.363636      2.000000
  0.000000  0.454545  0.454545      2.000000
 -0.090909  0.454545  0.454545      2.000000
  0.000000 -0.454545  0.454545      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.016623  0.016623  0.016457      4.000000
 -0.033246  0.033246  0.032915      4.000000
 -0.049869  0.049869  0.049372      4.000000
 -0.066491  0.066491  0.065830      4.000000
 -0.083114  0.083114  0.082287      4.000000
  0.016623 -0.016623  0.016790      4.000000
  0.000000  0.000000  0.033247      4.000000
 -0.016623  0.016623  0.049705      8.000000
 -0.033246  0.033246  0.066162      8.000000
 -0.049869  0.049869  0.082620      8.000000
 -0.066491  0.066491  0.099077      8.000000
  0.099737 -0.099737 -0.065497      8.000000
  0.083114 -0.083114 -0.049040      8.000000
  0.066491 -0.066491 -0.032582      8.000000
  0.049869 -0.049869 -0.016125      8.000000
  0.033246 -0.033246  0.000332      8.000000
  0.033246 -0.033246  0.033580      4.000000
  0.016623 -0.016623  0.050037      8.000000
  0.000000  0.000000  0.066495      4.000000
 -0.016623  0.016623  0.082952      8.000000
 -0.033246  0.033246  0.099410      8.000000
 -0.049869  0.049869  0.115867      8.000000
  0.116360 -0.116360 -0.048707      8.000000
  0.099737 -0.099737 -0.032250      8.000000
  0.083114 -0.083114 -0.015792      8.000000
  0.066491 -0.066491  0.000665      8.000000
  0.049869 -0.049869  0.017122      8.000000
  0.049869 -0.049869  0.050370      4.000000
  0.033246 -0.033246  0.066827      8.000000
  0.016623 -0.016623  0.083285      8.000000
  0.000000  0.000000  0.099742      4.000000
 -0.016623  0.016623  0.116199      8.000000
 -0.033246  0.033246  0.132657      8.000000
  0.132983 -0.132983 -0.031917      8.000000
  0.116360 -0.116360 -0.015460      8.000000
  0.099737 -0.099737  0.000997      8.000000
  0.083114 -0.083114  0.017455      8.000000
  0.066491 -0.066491  0.033912      8.000000
  0.066491 -0.066491  0.067160      4.000000
  0.049869 -0.049869  0.083617      8.000000
  0.033246 -0.033246  0.100075      8.000000
  0.016623 -0.016623  0.116532      8.000000
  0.000000  0.000000  0.132989      4.000000
 -0.016623  0.016623  0.149447      8.000000
  0.149606 -0.149606 -0.015128      8.000000
  0.132983 -0.132983  0.001330      8.000000
  0.116360 -0.116360  0.017787      8.000000
  0.099737 -0.099737  0.034245      8.000000
  0.083114 -0.083114  0.050702      8.000000
  0.083114 -0.083114  0.083950      4.000000
  0.066491 -0.066491  0.100407      8.000000
  0.049869 -0.049869  0.116864      8.000000
  0.033246 -0.033246  0.133322      8.000000
  0.016623 -0.016623  0.149779      8.000000
  0.000000  0.000000  0.166237      4.000000
  0.166228 -0.166228  0.001662      8.000000
  0.149606 -0.149606  0.018120      8.000000
  0.132983 -0.132983  0.034577      8.000000
  0.116360 -0.116360  0.051035      8.000000
  0.099737 -0.099737  0.067492      8.000000
  0.033246  0.000000  0.000000      2.000000
  0.000000  0.033246  0.032915      2.000000
 -0.016623  0.049869  0.049372      4.000000
 -0.033246  0.066491  0.065830      4.000000
 -0.049869  0.083114  0.082287      4.000000
  0.116360 -0.083114 -0.082287      4.000000
  0.099737 -0.066491 -0.065830      4.000000
  0.083114 -0.049869 -0.049372      4.000000
  0.066491 -0.033246 -0.032915      4.000000
  0.049869 -0.016623 -0.016457      4.000000
  0.049869 -0.016623  0.016790      4.000000
  0.000000  0.033246  0.066162      4.000000
 -0.016623  0.049869  0.082620      8.000000
 -0.033246  0.066491  0.099077      8.000000
  0.132983 -0.099737 -0.065497      8.000000
  0.116360 -0.083114 -0.049040      8.000000
  0.099737 -0.066491 -0.032582      8.000000
  0.083114 -0.049869 -0.016125      8.000000
  0.066491 -0.033246  0.000332      8.000000
  0.066491 -0.033246  0.033580      4.000000
  0.033246  0.000000  0.066495      8.000000
  0.000000  0.033246  0.099410      4.000000
 -0.016623  0.049869  0.115867      8.000000
  0.149606 -0.116360 -0.048707      8.000000
  0.132983 -0.099737 -0.032250      8.000000
  0.116360 -0.083114 -0.015792      8.000000
  0.099737 -0.066491  0.000665      8.000000
  0.083114 -0.049869  0.017122      8.000000
  0.083114 -0.049869  0.050370      4.000000
  0.049869 -0.016623  0.083285      8.000000
  0.033246  0.000000  0.099742      8.000000
  0.000000  0.033246  0.132657      4.000000
  0.166228 -0.132983 -0.031917      8.000000
  0.149606 -0.116360 -0.015460      8.000000
  0.132983 -0.099737  0.000997      8.000000
  0.116360 -0.083114  0.017455      8.000000
  0.099737 -0.066491  0.033912      8.000000
  0.099737 -0.066491  0.067160      4.000000
  0.066491 -0.033246  0.100075      8.000000
  0.049869 -0.016623  0.116532      8.000000
  0.033246  0.000000  0.132989      8.000000
  0.182851 -0.149606 -0.015128      4.000000
  0.166228 -0.132983  0.001330      8.000000
  0.149606 -0.116360  0.017787      8.000000
  0.132983 -0.099737  0.034245      8.000000
  0.116360 -0.083114  0.050702      8.000000
 -0.066491  0.099737 -0.100739      4.000000
 -0.099737  0.132983 -0.067825      8.000000
 -0.116360  0.149606 -0.051367      8.000000
 -0.132983  0.166228 -0.034910      8.000000
 -0.149606  0.182851 -0.018452      8.000000
  0.000000  0.033246 -0.166569      4.000000
 -0.016623  0.049869 -0.150112      8.000000
 -0.033246  0.066491 -0.133654      8.000000
 -0.049869  0.083114 -0.117197      8.000000
 -0.049869  0.083114 -0.083950      4.000000
 -0.099737  0.132983 -0.034577      8.000000
 -0.116360  0.149606 -0.018120      8.000000
 -0.132983  0.166228 -0.001662      8.000000
  0.000000  0.033246 -0.133322      4.000000
 -0.016623  0.049869 -0.116864      8.000000
 -0.033246  0.066491 -0.100407      8.000000
 -0.033246  0.066491 -0.067160      4.000000
 -0.083114  0.116360 -0.017787      8.000000
 -0.099737  0.132983 -0.001330      8.000000
 -0.116360  0.149606  0.015128      8.000000
  0.049869 -0.016623 -0.149447      8.000000
  0.000000  0.033246 -0.100075      4.000000
 -0.016623  0.049869 -0.083617      8.000000
 -0.016623  0.049869 -0.050370      4.000000
 -0.066491  0.099737 -0.000997      8.000000
 -0.083114  0.116360  0.015460      8.000000
 -0.099737  0.132983  0.031917      8.000000
  0.066491 -0.033246 -0.132657      8.000000
  0.049869 -0.016623 -0.116199      8.000000
  0.000000  0.033246 -0.066827      4.000000
  0.000000  0.033246 -0.033580      2.000000
 -0.049869  0.083114  0.015792      8.000000
 -0.066491  0.099737  0.032250      8.000000
 -0.083114  0.116360  0.048707      8.000000
  0.066491  0.000000  0.000000      2.000000
 -0.000000  0.066491  0.065830      2.000000
 -0.016623  0.083114  0.082287      4.000000
  0.149606 -0.083114 -0.082287      4.000000
  0.132983 -0.066491 -0.065830      4.000000
  0.116360 -0.049869 -0.049372      4.000000
  0.099737 -0.033246 -0.032915      4.000000
  0.083114 -0.016623 -0.016457      4.000000
  0.083114 -0.016623  0.016790      4.000000
  0.000000  0.066491  0.099077      4.000000
  0.166228 -0.099737 -0.065497      8.000000
  0.149606 -0.083114 -0.049040      8.000000
  0.132983 -0.066491 -0.032582      8.000000
  0.116360 -0.049869 -0.016125      8.000000
  0.099737 -0.033246  0.000332      8.000000
  0.099737 -0.033246  0.033580      4.000000
  0.182851 -0.116360 -0.048707      4.000000
  0.166228 -0.099737 -0.032250      8.000000
  0.149606 -0.083114 -0.015792      8.000000
  0.132983 -0.066491  0.000665      8.000000
  0.116360 -0.049869  0.017122      8.000000
  0.116360 -0.049869  0.050370      4.000000
  0.182851 -0.116360 -0.015460      4.000000
  0.166228 -0.099737  0.000997      8.000000
  0.149606 -0.083114  0.017455      8.000000
  0.132983 -0.066491  0.033912      8.000000
 -0.049869  0.116360 -0.117529      4.000000
 -0.116360  0.182851 -0.051700      8.000000
  0.000000  0.066491 -0.166902      4.000000
 -0.016623  0.083114 -0.150444      8.000000
 -0.033246  0.099737 -0.133987      8.000000
 -0.033246  0.099737 -0.100739      4.000000
 -0.099737  0.166228 -0.034910      8.000000
 -0.116360  0.182851 -0.018452      8.000000
 -0.000000  0.066491 -0.133654      4.000000
 -0.016623  0.083114 -0.117197      8.000000
 -0.016623  0.083114 -0.083950      4.000000
 -0.099737  0.166228 -0.001662      8.000000
  0.000000  0.066491 -0.100407      4.000000
  0.000000  0.066491 -0.067160      2.000000
 -0.083114  0.149606  0.015128      8.000000
  0.099737  0.000000  0.000000      2.000000
  0.182851 -0.083114 -0.082287      2.000000
  0.166228 -0.066491 -0.065830      4.000000
  0.149606 -0.049869 -0.049372      4.000000
  0.132983 -0.033246 -0.032915      4.000000
  0.116360 -0.016623 -0.016457      4.000000
  0.116360 -0.016623  0.016790      4.000000
  0.182851 -0.083114 -0.049040      4.000000
  0.166228 -0.066491 -0.032582      8.000000
  0.149606 -0.049869 -0.016125      8.000000
  0.132983 -0.033246  0.000332      8.000000
  0.132983 -0.033246  0.033580      4.000000
  0.182851 -0.083114 -0.015792      4.000000
  0.166228 -0.066491  0.000665      8.000000
  0.149606 -0.049869  0.017122      8.000000
 -0.033246  0.132983 -0.134319      4.000000
  0.000000  0.099737 -0.167234      4.000000
 -0.016623  0.116360 -0.150777      8.000000
 -0.016623  0.116360 -0.117529      4.000000
  0.000000  0.099737 -0.133987      4.000000
  0.000000  0.099737 -0.100739      2.000000
  0.132983  0.000000  0.000000      2.000000
  0.182851 -0.049869 -0.049372      2.000000
  0.166228 -0.033246 -0.032915      4.000000
  0.149606 -0.016623 -0.016457      4.000000
  0.149606 -0.016623  0.016790      4.000000
  0.182851 -0.049869 -0.016125      4.000000
  0.166228 -0.033246  0.000332      8.000000
 -0.016623  0.149606 -0.151109      4.000000
  0.000000  0.132983 -0.167567      4.000000
  0.000000  0.132983 -0.134319      2.000000
  0.166228  0.000000  0.000000      2.000000
  0.182851 -0.016623 -0.016457      2.000000
  0.000000  0.166228 -0.167899      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    216   k-points in BZ     NKDIM =    216   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= 176795
   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  12.83, 12.90, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.67, 25.79, 25.79 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.   7.43  7.39  7.39*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -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=  -0.345E-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.               =      20.45       137.97
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950379  1.795955 12.289049  0.903220
  Thomas-Fermi vector in A             =   2.078750
 
 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 :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.761807586  2.734326230    -0.182851261  0.182851261  0.181031800
     2.734462956  0.027344630  2.734326230     0.182851261 -0.182851261  0.184689008
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.184689008

  length of vectors
     3.886402073  3.867114599  3.867114599     0.315660704  0.317772241  0.317772241


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.001
  -0.01662284  0.01662284  0.01645744       0.003
  -0.03324568  0.03324568  0.03291487       0.003
  -0.04986853  0.04986853  0.04937231       0.003
  -0.06649137  0.06649137  0.06582975       0.003
  -0.08311421  0.08311421  0.08228718       0.003
   0.01662284 -0.01662284  0.01678991       0.003
   0.00000000  0.00000000  0.03324735       0.003
  -0.01662284  0.01662284  0.04970478       0.006
  -0.03324568  0.03324568  0.06616222       0.006
  -0.04986853  0.04986853  0.08261966       0.006
  -0.06649137  0.06649137  0.09907709       0.006
   0.09973705 -0.09973705 -0.06549727       0.006
   0.08311421 -0.08311421 -0.04903984       0.006
   0.06649137 -0.06649137 -0.03258240       0.006
   0.04986853 -0.04986853 -0.01612496       0.006
   0.03324568 -0.03324568  0.00033247       0.006
   0.03324568 -0.03324568  0.03357982       0.003
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 k-points in reciprocal lattice and weights: Gamma mesh                              
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  -0.09090909 -0.27272727  0.09090909       0.006
   0.00000000 -0.18181818  0.09090909       0.003
   0.27272727 -0.18181818  0.09090909       0.006
   0.36363636 -0.18181818  0.09090909       0.006
   0.45454545 -0.18181818  0.09090909       0.006
  -0.45454545 -0.18181818  0.09090909       0.006
  -0.36363636 -0.18181818  0.09090909       0.006
  -0.09090909 -0.18181818  0.09090909       0.003
   0.00000000 -0.09090909  0.09090909       0.002
   0.27272727 -0.09090909  0.09090909       0.006
   0.36363636 -0.09090909  0.09090909       0.006
   0.45454545 -0.09090909  0.09090909       0.006
   0.00000000  0.18181818  0.18181818       0.002
   0.36363636  0.18181818  0.18181818       0.002
   0.45454545  0.18181818  0.18181818       0.003
  -0.45454545  0.18181818  0.18181818       0.003
  -0.36363636  0.18181818  0.18181818       0.003
  -0.27272727  0.18181818  0.18181818       0.003
  -0.18181818  0.18181818  0.18181818       0.003
  -0.09090909  0.18181818  0.18181818       0.003
   0.00000000  0.27272727  0.18181818       0.003
   0.45454545  0.27272727  0.18181818       0.003
  -0.45454545  0.27272727  0.18181818       0.006
  -0.36363636  0.27272727  0.18181818       0.006
  -0.27272727  0.27272727  0.18181818       0.006
  -0.18181818  0.27272727  0.18181818       0.006
  -0.09090909  0.27272727  0.18181818       0.006
   0.00000000  0.36363636  0.18181818       0.003
  -0.45454545  0.36363636  0.18181818       0.003
  -0.36363636  0.36363636  0.18181818       0.006
  -0.27272727  0.36363636  0.18181818       0.006
  -0.18181818  0.36363636  0.18181818       0.006
  -0.09090909  0.36363636  0.18181818       0.006
   0.00000000  0.45454545  0.18181818       0.003
  -0.36363636  0.45454545  0.18181818       0.003
  -0.27272727  0.45454545  0.18181818       0.006
  -0.18181818  0.45454545  0.18181818       0.006
  -0.09090909  0.45454545  0.18181818       0.006
   0.00000000 -0.45454545  0.18181818       0.003
   0.36363636 -0.45454545  0.18181818       0.006
  -0.27272727 -0.45454545  0.18181818       0.003
  -0.18181818 -0.45454545  0.18181818       0.006
  -0.09090909 -0.45454545  0.18181818       0.006
   0.00000000 -0.36363636  0.18181818       0.003
   0.36363636 -0.36363636  0.18181818       0.006
   0.45454545 -0.36363636  0.18181818       0.006
  -0.18181818 -0.36363636  0.18181818       0.003
  -0.09090909 -0.36363636  0.18181818       0.006
   0.00000000 -0.27272727  0.18181818       0.003
   0.45454545 -0.27272727  0.18181818       0.006
  -0.09090909 -0.27272727  0.18181818       0.003
   0.00000000 -0.18181818  0.18181818       0.002
   0.45454545 -0.18181818  0.18181818       0.006
   0.00000000  0.27272727  0.27272727       0.002
  -0.45454545  0.27272727  0.27272727       0.002
  -0.36363636  0.27272727  0.27272727       0.003
  -0.27272727  0.27272727  0.27272727       0.003
  -0.18181818  0.27272727  0.27272727       0.003
  -0.09090909  0.27272727  0.27272727       0.003
   0.00000000  0.36363636  0.27272727       0.003
  -0.36363636  0.36363636  0.27272727       0.003
  -0.27272727  0.36363636  0.27272727       0.006
  -0.18181818  0.36363636  0.27272727       0.006
  -0.09090909  0.36363636  0.27272727       0.006
   0.00000000  0.45454545  0.27272727       0.003
  -0.27272727  0.45454545  0.27272727       0.003
  -0.18181818  0.45454545  0.27272727       0.006
  -0.09090909  0.45454545  0.27272727       0.006
   0.00000000 -0.45454545  0.27272727       0.003
  -0.18181818 -0.45454545  0.27272727       0.003
  -0.09090909 -0.45454545  0.27272727       0.006
   0.00000000 -0.36363636  0.27272727       0.003
  -0.09090909 -0.36363636  0.27272727       0.003
   0.00000000 -0.27272727  0.27272727       0.002
   0.00000000  0.36363636  0.36363636       0.002
  -0.27272727  0.36363636  0.36363636       0.002
  -0.18181818  0.36363636  0.36363636       0.003
  -0.09090909  0.36363636  0.36363636       0.003
   0.00000000  0.45454545  0.36363636       0.003
  -0.18181818  0.45454545  0.36363636       0.003
  -0.09090909  0.45454545  0.36363636       0.006
   0.00000000 -0.45454545  0.36363636       0.003
  -0.09090909 -0.45454545  0.36363636       0.003
   0.00000000 -0.36363636  0.36363636       0.002
   0.00000000  0.45454545  0.45454545       0.002
  -0.09090909  0.45454545  0.45454545       0.002
   0.00000000 -0.45454545  0.45454545       0.002
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36723148  1.38090379  1.36716311
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.0909 0.0000 0.0000  plane waves:    1217
 k-point     3 :   0.1818 0.0000 0.0000  plane waves:    1215
 k-point     4 :   0.2727 0.0000 0.0000  plane waves:    1201
 k-point     5 :   0.3636 0.0000 0.0000  plane waves:    1190
 k-point     6 :   0.4545 0.0000 0.0000  plane waves:    1186
 k-point     7 :   0.0000 0.0909 0.0000  plane waves:    1220
 k-point     8 :   0.0909 0.0909 0.0000  plane waves:    1221
 k-point     9 :   0.1818 0.0909 0.0000  plane waves:    1209
 k-point    10 :   0.2727 0.0909 0.0000  plane waves:    1206
 k-point    11 :   0.3636 0.0909 0.0000  plane waves:    1199
 k-point    12 :   0.4545 0.0909 0.0000  plane waves:    1194
 k-point    13 :  -0.4545 0.0909 0.0000  plane waves:    1189
 k-point    14 :  -0.3636 0.0909 0.0000  plane waves:    1197
 k-point    15 :  -0.2727 0.0909 0.0000  plane waves:    1201
 k-point    16 :  -0.1818 0.0909 0.0000  plane waves:    1207
 k-point    17 :  -0.0909 0.0909 0.0000  plane waves:    1209
 k-point    18 :   0.0000 0.1818 0.0000  plane waves:    1203
 k-point    19 :   0.0909 0.1818 0.0000  plane waves:    1206
 k-point    20 :   0.1818 0.1818 0.0000  plane waves:    1200
 k-point    21 :   0.2727 0.1818 0.0000  plane waves:    1208
 k-point    22 :   0.3636 0.1818 0.0000  plane waves:    1202
 k-point    23 :   0.4545 0.1818 0.0000  plane waves:    1198
 k-point    24 :  -0.4545 0.1818 0.0000  plane waves:    1196
 k-point    25 :  -0.3636 0.1818 0.0000  plane waves:    1188
 k-point    26 :  -0.2727 0.1818 0.0000  plane waves:    1191
 k-point    27 :  -0.1818 0.1818 0.0000  plane waves:    1201
 k-point    28 :  -0.0909 0.1818 0.0000  plane waves:    1205
 k-point    29 :   0.0000 0.2727 0.0000  plane waves:    1209
 k-point    30 :   0.0909 0.2727 0.0000  plane waves:    1207
 k-point    31 :   0.1818 0.2727 0.0000  plane waves:    1208
 k-point    32 :   0.2727 0.2727 0.0000  plane waves:    1205
 k-point    33 :   0.3636 0.2727 0.0000  plane waves:    1209
 k-point    34 :   0.4545 0.2727 0.0000  plane waves:    1200
 k-point    35 :  -0.4545 0.2727 0.0000  plane waves:    1195
 k-point    36 :  -0.3636 0.2727 0.0000  plane waves:    1193
 k-point    37 :  -0.2727 0.2727 0.0000  plane waves:    1192
 k-point    38 :  -0.1818 0.2727 0.0000  plane waves:    1197
 k-point    39 :  -0.0909 0.2727 0.0000  plane waves:    1196
 k-point    40 :   0.0000 0.3636 0.0000  plane waves:    1189
 k-point    41 :   0.0909 0.3636 0.0000  plane waves:    1198
 k-point    42 :   0.1818 0.3636 0.0000  plane waves:    1202
 k-point    43 :   0.2727 0.3636 0.0000  plane waves:    1208
 k-point    44 :   0.3636 0.3636 0.0000  plane waves:    1209
 k-point    45 :   0.4545 0.3636 0.0000  plane waves:    1196
 k-point    46 :  -0.4545 0.3636 0.0000  plane waves:    1195
 k-point    47 :  -0.3636 0.3636 0.0000  plane waves:    1190
 k-point    48 :  -0.2727 0.3636 0.0000  plane waves:    1192
 k-point    49 :  -0.1818 0.3636 0.0000  plane waves:    1189
 k-point    50 :  -0.0909 0.3636 0.0000  plane waves:    1192
 k-point    51 :   0.0000 0.4545 0.0000  plane waves:    1188
 k-point    52 :   0.0909 0.4545 0.0000  plane waves:    1196
 k-point    53 :   0.1818 0.4545 0.0000  plane waves:    1201
 k-point    54 :   0.2727 0.4545 0.0000  plane waves:    1201
 k-point    55 :   0.3636 0.4545 0.0000  plane waves:    1201
 k-point    56 :   0.4545 0.4545 0.0000  plane waves:    1193
 k-point    57 :  -0.4545 0.4545 0.0000  plane waves:    1191
 k-point    58 :  -0.3636 0.4545 0.0000  plane waves:    1192
 k-point    59 :  -0.2727 0.4545 0.0000  plane waves:    1197
 k-point    60 :  -0.1818 0.4545 0.0000  plane waves:    1200
 k-point    61 :  -0.0909 0.4545 0.0000  plane waves:    1193
 k-point    62 :   0.0000 0.0909 0.0909  plane waves:    1223
 k-point    63 :   0.1818 0.0909 0.0909  plane waves:    1213
 k-point    64 :   0.2727 0.0909 0.0909  plane waves:    1208
 k-point    65 :   0.3636 0.0909 0.0909  plane waves:    1200
 k-point    66 :   0.4545 0.0909 0.0909  plane waves:    1194
 k-point    67 :  -0.4545 0.0909 0.0909  plane waves:    1191
 k-point    68 :  -0.3636 0.0909 0.0909  plane waves:    1193
 k-point    69 :  -0.2727 0.0909 0.0909  plane waves:    1195
 k-point    70 :  -0.1818 0.0909 0.0909  plane waves:    1203
 k-point    71 :  -0.0909 0.0909 0.0909  plane waves:    1207
 k-point    72 :   0.0000 0.1818 0.0909  plane waves:    1200
 k-point    73 :   0.2727 0.1818 0.0909  plane waves:    1205
 k-point    74 :   0.3636 0.1818 0.0909  plane waves:    1205
 k-point    75 :   0.4545 0.1818 0.0909  plane waves:    1198
 k-point    76 :  -0.4545 0.1818 0.0909  plane waves:    1189
 k-point    77 :  -0.3636 0.1818 0.0909  plane waves:    1193
 k-point    78 :  -0.2727 0.1818 0.0909  plane waves:    1198
 k-point    79 :  -0.1818 0.1818 0.0909  plane waves:    1200
 k-point    80 :  -0.0909 0.1818 0.0909  plane waves:    1204
 k-point    81 :   0.0000 0.2727 0.0909  plane waves:    1214
 k-point    82 :   0.1818 0.2727 0.0909  plane waves:    1201
 k-point    83 :   0.3636 0.2727 0.0909  plane waves:    1205
 k-point    84 :   0.4545 0.2727 0.0909  plane waves:    1198
 k-point    85 :  -0.4545 0.2727 0.0909  plane waves:    1201
 k-point    86 :  -0.3636 0.2727 0.0909  plane waves:    1194
 k-point    87 :  -0.2727 0.2727 0.0909  plane waves:    1194
 k-point    88 :  -0.1818 0.2727 0.0909  plane waves:    1200
 k-point    89 :  -0.0909 0.2727 0.0909  plane waves:    1201
 k-point    90 :   0.0000 0.3636 0.0909  plane waves:    1198
 k-point    91 :   0.1818 0.3636 0.0909  plane waves:    1207
 k-point    92 :   0.2727 0.3636 0.0909  plane waves:    1201
 k-point    93 :   0.4545 0.3636 0.0909  plane waves:    1201
 k-point    94 :  -0.4545 0.3636 0.0909  plane waves:    1196
 k-point    95 :  -0.3636 0.3636 0.0909  plane waves:    1189
 k-point    96 :  -0.2727 0.3636 0.0909  plane waves:    1189
 k-point    97 :  -0.1818 0.3636 0.0909  plane waves:    1192
 k-point    98 :  -0.0909 0.3636 0.0909  plane waves:    1198
 k-point    99 :   0.0000 0.4545 0.0909  plane waves:    1194
 k-point   100 :   0.1818 0.4545 0.0909  plane waves:    1198
 k-point   101 :   0.2727 0.4545 0.0909  plane waves:    1198
 k-point   102 :   0.3636 0.4545 0.0909  plane waves:    1203
 k-point   103 :  -0.4545 0.4545 0.0909  plane waves:    1196
 k-point   104 :  -0.3636 0.4545 0.0909  plane waves:    1189
 k-point   105 :  -0.2727 0.4545 0.0909  plane waves:    1189
 k-point   106 :  -0.1818 0.4545 0.0909  plane waves:    1189
 k-point   107 :  -0.0909 0.4545 0.0909  plane waves:    1193
 k-point   108 :   0.0000-0.4545 0.0909  plane waves:    1197
 k-point   109 :   0.1818-0.4545 0.0909  plane waves:    1198
 k-point   110 :   0.2727-0.4545 0.0909  plane waves:    1204
 k-point   111 :   0.3636-0.4545 0.0909  plane waves:    1198
 k-point   112 :   0.4545-0.4545 0.0909  plane waves:    1199
 k-point   113 :  -0.3636-0.4545 0.0909  plane waves:    1199
 k-point   114 :  -0.2727-0.4545 0.0909  plane waves:    1195
 k-point   115 :  -0.1818-0.4545 0.0909  plane waves:    1198
 k-point   116 :  -0.0909-0.4545 0.0909  plane waves:    1195
 k-point   117 :   0.0000-0.3636 0.0909  plane waves:    1192
 k-point   118 :   0.2727-0.3636 0.0909  plane waves:    1197
 k-point   119 :   0.3636-0.3636 0.0909  plane waves:    1190
 k-point   120 :   0.4545-0.3636 0.0909  plane waves:    1186
 k-point   121 :  -0.2727-0.3636 0.0909  plane waves:    1208
 k-point   122 :  -0.1818-0.3636 0.0909  plane waves:    1201
 k-point   123 :  -0.0909-0.3636 0.0909  plane waves:    1197
 k-point   124 :   0.0000-0.2727 0.0909  plane waves:    1193
 k-point   125 :   0.2727-0.2727 0.0909  plane waves:    1194
 k-point   126 :   0.3636-0.2727 0.0909  plane waves:    1191
 k-point   127 :   0.4545-0.2727 0.0909  plane waves:    1190
 k-point   128 :  -0.4545-0.2727 0.0909  plane waves:    1194
 k-point   129 :  -0.1818-0.2727 0.0909  plane waves:    1202
 k-point   130 :  -0.0909-0.2727 0.0909  plane waves:    1199
 k-point   131 :   0.0000-0.1818 0.0909  plane waves:    1206
 k-point   132 :   0.2727-0.1818 0.0909  plane waves:    1199
 k-point   133 :   0.3636-0.1818 0.0909  plane waves:    1197
 k-point   134 :   0.4545-0.1818 0.0909  plane waves:    1187
 k-point   135 :  -0.4545-0.1818 0.0909  plane waves:    1196
 k-point   136 :  -0.3636-0.1818 0.0909  plane waves:    1205
 k-point   137 :  -0.0909-0.1818 0.0909  plane waves:    1201
 k-point   138 :   0.0000-0.0909 0.0909  plane waves:    1205
 k-point   139 :   0.2727-0.0909 0.0909  plane waves:    1198
 k-point   140 :   0.3636-0.0909 0.0909  plane waves:    1199
 k-point   141 :   0.4545-0.0909 0.0909  plane waves:    1193
 k-point   142 :   0.0000 0.1818 0.1818  plane waves:    1205
 k-point   143 :   0.3636 0.1818 0.1818  plane waves:    1205
 k-point   144 :   0.4545 0.1818 0.1818  plane waves:    1194
 k-point   145 :  -0.4545 0.1818 0.1818  plane waves:    1189
 k-point   146 :  -0.3636 0.1818 0.1818  plane waves:    1192
 k-point   147 :  -0.2727 0.1818 0.1818  plane waves:    1204
 k-point   148 :  -0.1818 0.1818 0.1818  plane waves:    1203
 k-point   149 :  -0.0909 0.1818 0.1818  plane waves:    1208
 k-point   150 :   0.0000 0.2727 0.1818  plane waves:    1208
 k-point   151 :   0.4545 0.2727 0.1818  plane waves:    1197
 k-point   152 :  -0.4545 0.2727 0.1818  plane waves:    1193
 k-point   153 :  -0.3636 0.2727 0.1818  plane waves:    1190
 k-point   154 :  -0.2727 0.2727 0.1818  plane waves:    1199
 k-point   155 :  -0.1818 0.2727 0.1818  plane waves:    1198
 k-point   156 :  -0.0909 0.2727 0.1818  plane waves:    1204
 k-point   157 :   0.0000 0.3636 0.1818  plane waves:    1204
 k-point   158 :  -0.4545 0.3636 0.1818  plane waves:    1196
 k-point   159 :  -0.3636 0.3636 0.1818  plane waves:    1201
 k-point   160 :  -0.2727 0.3636 0.1818  plane waves:    1198
 k-point   161 :  -0.1818 0.3636 0.1818  plane waves:    1200
 k-point   162 :  -0.0909 0.3636 0.1818  plane waves:    1202
 k-point   163 :   0.0000 0.4545 0.1818  plane waves:    1199
 k-point   164 :  -0.3636 0.4545 0.1818  plane waves:    1196
 k-point   165 :  -0.2727 0.4545 0.1818  plane waves:    1194
 k-point   166 :  -0.1818 0.4545 0.1818  plane waves:    1198
 k-point   167 :  -0.0909 0.4545 0.1818  plane waves:    1197
 k-point   168 :   0.0000-0.4545 0.1818  plane waves:    1201
 k-point   169 :   0.3636-0.4545 0.1818  plane waves:    1198
 k-point   170 :  -0.2727-0.4545 0.1818  plane waves:    1195
 k-point   171 :  -0.1818-0.4545 0.1818  plane waves:    1196
 k-point   172 :  -0.0909-0.4545 0.1818  plane waves:    1196
 k-point   173 :   0.0000-0.3636 0.1818  plane waves:    1194
 k-point   174 :   0.3636-0.3636 0.1818  plane waves:    1198
 k-point   175 :   0.4545-0.3636 0.1818  plane waves:    1192
 k-point   176 :  -0.1818-0.3636 0.1818  plane waves:    1200
 k-point   177 :  -0.0909-0.3636 0.1818  plane waves:    1197
 k-point   178 :   0.0000-0.2727 0.1818  plane waves:    1196
 k-point   179 :   0.4545-0.2727 0.1818  plane waves:    1193
 k-point   180 :  -0.0909-0.2727 0.1818  plane waves:    1204
 k-point   181 :   0.0000-0.1818 0.1818  plane waves:    1199
 k-point   182 :   0.4545-0.1818 0.1818  plane waves:    1198
 k-point   183 :   0.0000 0.2727 0.2727  plane waves:    1210
 k-point   184 :  -0.4545 0.2727 0.2727  plane waves:    1197
 k-point   185 :  -0.3636 0.2727 0.2727  plane waves:    1190
 k-point   186 :  -0.2727 0.2727 0.2727  plane waves:    1193
 k-point   187 :  -0.1818 0.2727 0.2727  plane waves:    1199
 k-point   188 :  -0.0909 0.2727 0.2727  plane waves:    1203
 k-point   189 :   0.0000 0.3636 0.2727  plane waves:    1202
 k-point   190 :  -0.3636 0.3636 0.2727  plane waves:    1189
 k-point   191 :  -0.2727 0.3636 0.2727  plane waves:    1191
 k-point   192 :  -0.1818 0.3636 0.2727  plane waves:    1193
 k-point   193 :  -0.0909 0.3636 0.2727  plane waves:    1201
 k-point   194 :   0.0000 0.4545 0.2727  plane waves:    1203
 k-point   195 :  -0.2727 0.4545 0.2727  plane waves:    1196
 k-point   196 :  -0.1818 0.4545 0.2727  plane waves:    1195
 k-point   197 :  -0.0909 0.4545 0.2727  plane waves:    1200
 k-point   198 :   0.0000-0.4545 0.2727  plane waves:    1190
 k-point   199 :  -0.1818-0.4545 0.2727  plane waves:    1193
 k-point   200 :  -0.0909-0.4545 0.2727  plane waves:    1187
 k-point   201 :   0.0000-0.3636 0.2727  plane waves:    1195
 k-point   202 :  -0.0909-0.3636 0.2727  plane waves:    1192
 k-point   203 :   0.0000-0.2727 0.2727  plane waves:    1195
 k-point   204 :   0.0000 0.3636 0.3636  plane waves:    1204
 k-point   205 :  -0.2727 0.3636 0.3636  plane waves:    1194
 k-point   206 :  -0.1818 0.3636 0.3636  plane waves:    1192
 k-point   207 :  -0.0909 0.3636 0.3636  plane waves:    1199
 k-point   208 :   0.0000 0.4545 0.3636  plane waves:    1197
 k-point   209 :  -0.1818 0.4545 0.3636  plane waves:    1187
 k-point   210 :  -0.0909 0.4545 0.3636  plane waves:    1194
 k-point   211 :   0.0000-0.4545 0.3636  plane waves:    1194
 k-point   212 :  -0.0909-0.4545 0.3636  plane waves:    1186
 k-point   213 :   0.0000-0.3636 0.3636  plane waves:    1200
 k-point   214 :   0.0000 0.4545 0.4545  plane waves:    1190
 k-point   215 :  -0.0909 0.4545 0.4545  plane waves:    1182
 k-point   216 :   0.0000-0.4545 0.4545  plane waves:    1196

 maximum and minimum number of plane-waves per node :      1243     1182

 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   195483. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      17223. kBytes
   fftplans                                :      32136. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :     104426. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 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        171339 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0014: real time      0.0014


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




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


    POTLOK:  cpu time      0.0395: real time      0.0396
    SETDIJ:  cpu time      0.1195: real time      0.1195
     EDDAV:  cpu time      5.8704: real time      5.8709
       DOS:  cpu time      0.0078: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time      6.0372: real time      6.0377

 eigenvalue-minimisations  : 10376
 total energy-change (2. order) : 0.9386999E+01  (-0.2924188E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -11.32638820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68534016
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00055663
  eigenvalues    EBANDS =        21.72301020
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         9.38699913 eV

  energy without entropy =        9.38755576  energy(sigma->0) =        9.38727745


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




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


     EDDAV:  cpu time      6.7429: real time      6.7437
       DOS:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      6.7523: real time      6.7531

 eigenvalue-minimisations  : 13208
 total energy-change (2. order) :-0.1989344E+02  (-0.1912629E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -11.32638820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68534016
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.82901463
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.50643981 eV

  energy without entropy =      -10.50643981  energy(sigma->0) =      -10.50643981


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




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


     EDDAV:  cpu time      6.8629: real time      6.8635
       DOS:  cpu time      0.0096: real time      0.0096
    --------------------------------------------
      LOOP:  cpu time      6.8726: real time      6.8731

 eigenvalue-minimisations  : 13448
 total energy-change (2. order) :-0.5083148E+00  (-0.5055705E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -11.32638820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68534016
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.32069979
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01475465 eV

  energy without entropy =      -11.01475465  energy(sigma->0) =      -11.01475465


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




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


     EDDAV:  cpu time      6.0950: real time      6.0961
       DOS:  cpu time      0.0096: real time      0.0096
    --------------------------------------------
      LOOP:  cpu time      6.1047: real time      6.1057

 eigenvalue-minimisations  : 11640
 total energy-change (2. order) :-0.1965777E-02  (-0.1965672E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -11.32638820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68534016
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.31873401
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01672042 eV

  energy without entropy =      -11.01672042  energy(sigma->0) =      -11.01672042


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




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


     EDDAV:  cpu time      6.9514: real time      6.9522
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time      0.4090: real time      0.4091
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      7.3750: real time      7.3759

 eigenvalue-minimisations  : 13640
 total energy-change (2. order) :-0.7966746E-05  (-0.7966598E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4696246 magnetization 

 Broyden mixing:
  rms(total) = 0.47491E+00    rms(broyden)= 0.47491E+00
  rms(prec ) = 0.92833E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -11.32638820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68534016
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.31872605
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01672839 eV

  energy without entropy =      -11.01672839  energy(sigma->0) =      -11.01672839


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




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


    POTLOK:  cpu time      0.0067: real time      0.0067
    SETDIJ:  cpu time      0.1165: real time      0.1165
     EDDAV:  cpu time      6.3710: real time      6.3720
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time      0.3981: real time      0.3981
    MIXING:  cpu time      0.0051: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      6.9070: real time      6.9080

 eigenvalue-minimisations  : 12304
 total energy-change (2. order) : 0.1161222E+00  (-0.4000548E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4643198 magnetization 

 Broyden mixing:
  rms(total) = 0.28839E+00    rms(broyden)= 0.28839E+00
  rms(prec ) = 0.55148E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5384
  2.5384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -12.79054800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45544053
  PAW double counting   =       371.00608492     -335.92199461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.77158172
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90060623 eV

  energy without entropy =      -10.90060623  energy(sigma->0) =      -10.90060623


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




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


    POTLOK:  cpu time      0.0058: real time      0.0059
    SETDIJ:  cpu time      0.1098: real time      0.1098
     EDDAV:  cpu time      6.6241: real time      6.6249
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      0.3985: real time      0.3985
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      7.1531: real time      7.1541

 eigenvalue-minimisations  : 12904
 total energy-change (2. order) : 0.5369603E-01  (-0.8363335E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4577523 magnetization 

 Broyden mixing:
  rms(total) = 0.15668E-01    rms(broyden)= 0.15668E-01
  rms(prec ) = 0.39098E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9121
  1.4136  2.4105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -15.18489084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07154561
  PAW double counting   =       826.49526711     -791.54405733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.96860621
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84691020 eV

  energy without entropy =      -10.84691020  energy(sigma->0) =      -10.84691020


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.1161: real time      0.1161
     EDDAV:  cpu time      6.2003: real time      6.2014
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      0.3962: real time      0.3962
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      6.7333: real time      6.7345

 eigenvalue-minimisations  : 11880
 total energy-change (2. order) :-0.1170173E-02  (-0.3531894E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4581528 magnetization 

 Broyden mixing:
  rms(total) = 0.99152E-02    rms(broyden)= 0.99152E-02
  rms(prec ) = 0.17107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0442
  2.8751  1.3948  1.8628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -15.11792199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07262605
  PAW double counting   =       824.86055779     -789.88497356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.87717317
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84808037 eV

  energy without entropy =      -10.84808037  energy(sigma->0) =      -10.84808037


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




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


    POTLOK:  cpu time      0.0058: real time      0.0059
    SETDIJ:  cpu time      0.1103: real time      0.1103
     EDDAV:  cpu time      6.6738: real time      6.6756
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time      0.3967: real time      0.3967
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      7.2015: real time      7.2033

 eigenvalue-minimisations  : 12984
 total energy-change (2. order) :-0.2664266E-03  (-0.2016504E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4583753 magnetization 

 Broyden mixing:
  rms(total) = 0.58998E-02    rms(broyden)= 0.58998E-02
  rms(prec ) = 0.69643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9566
  2.7949  2.1021  2.1021  0.8274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -15.16786199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06090300
  PAW double counting   =       838.18849226     -803.20684440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.90906006
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84834680 eV

  energy without entropy =      -10.84834680  energy(sigma->0) =      -10.84834680


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




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


    POTLOK:  cpu time      0.0059: real time      0.0061
    SETDIJ:  cpu time      0.1162: real time      0.1162
     EDDAV:  cpu time      6.4665: real time      6.4674
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      0.3942: real time      0.3943
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      6.9977: real time      6.9988

 eigenvalue-minimisations  : 12520
 total energy-change (2. order) :-0.1029553E-04  (-0.5320351E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4583337 magnetization 

 Broyden mixing:
  rms(total) = 0.19230E-02    rms(broyden)= 0.19230E-02
  rms(prec ) = 0.25840E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0122
  3.2083  2.6310  2.0663  1.2550  0.9005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -15.17339508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06103567
  PAW double counting   =       832.89382945     -797.91320425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91573818
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84835709 eV

  energy without entropy =      -10.84835709  energy(sigma->0) =      -10.84835709


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




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


    POTLOK:  cpu time      0.0058: real time      0.0059
    SETDIJ:  cpu time      0.1162: real time      0.1162
     EDDAV:  cpu time      6.4083: real time      6.4091
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time      0.3936: real time      0.3936
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      6.9388: real time      6.9396

 eigenvalue-minimisations  : 12328
 total energy-change (2. order) :-0.5601408E-05  (-0.5771902E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4583418 magnetization 

 Broyden mixing:
  rms(total) = 0.58873E-03    rms(broyden)= 0.58873E-03
  rms(prec ) = 0.69640E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8635
  3.0925  2.6285  1.8686  1.8686  0.8613  0.8613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -15.17463066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06098450
  PAW double counting   =       829.96023772     -794.97888149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91618597
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84836269 eV

  energy without entropy =      -10.84836269  energy(sigma->0) =      -10.84836269


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




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


    POTLOK:  cpu time      0.0058: real time      0.0058
    SETDIJ:  cpu time      0.1158: real time      0.1158
     EDDAV:  cpu time      6.0098: real time      6.0107
       DOS:  cpu time      0.0097: real time      0.0097
    --------------------------------------------
      LOOP:  cpu time      6.2160: real time      6.2169

 eigenvalue-minimisations  : 11216
 total energy-change (2. order) :-0.1287560E-06  (-0.1490728E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4583418 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29298751
  Ewald energy   TEWEN  =      -226.93621555
  -Hartree energ DENC   =       -15.17512120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06111677
  PAW double counting   =       829.55045249     -794.56919237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91690477
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84836282 eV

  energy without entropy =      -10.84836282  energy(sigma->0) =      -10.84836282


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




 the core state eigenenergies are
   1-  1s  -1774.1370  2s   -128.1188  2p    -84.1437
   2-  1s  -1774.1370  2s   -128.1188  2p    -84.1437
 
 E-fermi :   5.8198     XC(G=0):  -9.3271     alpha+bet :-11.7310

 val. band max:        5.6263883021   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2436212534   @ k =   0.0000   0.4545   0.4545
 fundamental gap:      0.6172329513
 Fermi energy:         5.8198485668

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1992      2.00000
      2       5.6048      2.00000
      3       5.6144      2.00000
      4       5.6264      2.00000
      5       8.0977      0.00000
      6       8.1553      0.00000
      7       8.2475      0.00000
      8       8.7655      0.00000
      9      13.3247      0.00000
     10      13.3258      0.00000
     11      13.4939      0.00000
     12      16.7800      0.00000
     13      16.7971      0.00000
     14      16.8175      0.00000
     15      20.8894      0.00000
     16      28.4250      0.00000
     17      28.4381      0.00000
     18      28.5001      0.00000
     19      29.5493      0.00000
     20      29.5947      0.00000
     21      30.8026      0.00000
     22      30.9974      0.00000
     23      31.1760      0.00000
     24      34.3835      0.00000

 k-point     2 :       0.0909    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0938      2.00000
      2       4.6091      2.00000
      3       5.4517      2.00000
      4       5.4665      2.00000
      5       8.1609      0.00000
      6       8.3939      0.00000
      7       8.4829      0.00000
      8       9.5377      0.00000
      9      13.0233      0.00000
     10      13.0373      0.00000
     11      13.9298      0.00000
     12      16.4269      0.00000
     13      17.4405      0.00000
     14      17.4547      0.00000
     15      21.5746      0.00000
     16      27.1336      0.00000
     17      27.3079      0.00000
     18      27.4131      0.00000
     19      29.2041      0.00000
     20      29.3751      0.00000
     21      31.3655      0.00000
     22      31.6034      0.00000
     23      31.8359      0.00000
     24      34.7275      0.00000

 k-point     3 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7820      2.00000
      2       2.9464      2.00000
      3       5.1251      2.00000
      4       5.1365      2.00000
      5       7.8704      0.00000
      6       8.8423      0.00000
      7       8.9393      0.00000
      8      11.1420      0.00000
      9      12.6737      0.00000
     10      12.7099      0.00000
     11      14.6739      0.00000
     12      16.2528      0.00000
     13      18.8941      0.00000
     14      18.8981      0.00000
     15      23.0331      0.00000
     16      24.7962      0.00000
     17      24.9639      0.00000
     18      25.6785      0.00000
     19      29.2571      0.00000
     20      29.4505      0.00000
     21      31.6912      0.00000
     22      31.9215      0.00000
     23      33.1555      0.00000
     24      35.0074      0.00000

 k-point     4 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2808      2.00000
      2       1.3158      2.00000
      3       4.8137      2.00000
      4       4.8193      2.00000
      5       7.5327      0.00000
      6       9.0953      0.00000
      7       9.1867      0.00000
      8      12.7110      0.00000
      9      12.9484      0.00000
     10      12.9988      0.00000
     11      14.4867      0.00000
     12      17.7222      0.00000
     13      20.3633      0.00000
     14      20.3715      0.00000
     15      22.7806      0.00000
     16      22.9344      0.00000
     17      23.0900      0.00000
     18      25.8392      0.00000
     19      29.3799      0.00000
     20      29.5717      0.00000
     21      31.9243      0.00000
     22      32.1521      0.00000
     23      32.3950      0.00000
     24      34.7572      0.00000

 k-point     5 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6422      2.00000
      2      -0.1065      2.00000
      3       4.5904      2.00000
      4       4.5905      2.00000
      5       7.2776      0.00000
      6       9.0523      0.00000
      7       9.1390      0.00000
      8      13.4759      0.00000
      9      13.9460      0.00000
     10      14.0347      0.00000
     11      14.9628      0.00000
     12      19.2832      0.00000
     13      19.4335      0.00000
     14      19.4899      0.00000
     15      22.0011      0.00000
     16      23.6842      0.00000
     17      23.6944      0.00000
     18      28.0289      0.00000
     19      29.2331      0.00000
     20      29.3950      0.00000
     21      29.4428      0.00000
     22      32.0669      0.00000
     23      32.2297      0.00000
     24      33.8575      0.00000

 k-point     6 :       0.4545    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0588      2.00000
      2      -1.0887      2.00000
      3       4.4731      2.00000
      4       4.4766      2.00000
      5       7.1443      0.00000
      6       8.9540      0.00000
      7       9.0399      0.00000
      8      13.3719      0.00000
      9      15.4337      0.00000
     10      15.5431      0.00000
     11      16.4045      0.00000
     12      17.4191      0.00000
     13      17.5370      0.00000
     14      18.6778      0.00000
     15      23.5881      0.00000
     16      25.8969      0.00000
     17      25.9441      0.00000
     18      26.4142      0.00000
     19      28.0639      0.00000
     20      28.1620      0.00000
     21      30.4043      0.00000
     22      31.8111      0.00000
     23      31.9230      0.00000
     24      32.7230      0.00000

 k-point     7 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0919      2.00000
      2       4.6512      2.00000
      3       5.4369      2.00000
      4       5.4500      2.00000
      5       8.1363      0.00000
      6       8.3457      0.00000
      7       8.4529      0.00000
      8       9.6121      0.00000
      9      13.0081      0.00000
     10      13.0195      0.00000
     11      13.9500      0.00000
     12      16.4422      0.00000
     13      17.4494      0.00000
     14      17.4607      0.00000
     15      21.5961      0.00000
     16      27.3221      0.00000
     17      27.3293      0.00000
     18      27.5123      0.00000
     19      29.0701      0.00000
     20      29.2191      0.00000
     21      31.1946      0.00000
     22      31.4337      0.00000
     23      32.0073      0.00000
     24      34.5282      0.00000

 k-point     8 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0572      2.00000
      2       4.7961      2.00000
      3       5.1321      2.00000
      4       5.1334      2.00000
      5       7.8554      0.00000
      6       8.8161      0.00000
      7       8.8317      0.00000
      8       9.5121      0.00000
      9      12.4692      0.00000
     10      13.4826      0.00000
     11      14.0898      0.00000
     12      17.0450      0.00000
     13      17.0467      0.00000
     14      17.3963      0.00000
     15      21.8818      0.00000
     16      26.8390      0.00000
     17      26.8775      0.00000
     18      28.1381      0.00000
     19      28.5861      0.00000
     20      28.6551      0.00000
     21      31.5178      0.00000
     22      31.8307      0.00000
     23      31.8605      0.00000
     24      35.5424      0.00000

 k-point     9 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.8140      2.00000
      2       3.4431      2.00000
      3       4.7488      2.00000
      4       4.9130      2.00000
      5       7.9033      0.00000
      6       8.9286      0.00000
      7       9.4018      0.00000
      8      10.4560      0.00000
      9      12.2095      0.00000
     10      13.4540      0.00000
     11      14.8818      0.00000
     12      16.6433      0.00000
     13      17.8637      0.00000
     14      18.7563      0.00000
     15      23.1586      0.00000
     16      24.6964      0.00000
     17      25.1254      0.00000
     18      27.5259      0.00000
     19      27.8825      0.00000
     20      28.5916      0.00000
     21      31.5999      0.00000
     22      32.1941      0.00000
     23      33.0799      0.00000
     24      36.0928      0.00000

 k-point    10 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.3738      2.00000
      2       1.8465      2.00000
      3       4.4401      2.00000
      4       4.5486      2.00000
      5       8.0136      0.00000
      6       8.9333      0.00000
      7       9.7524      0.00000
      8      10.9701      0.00000
      9      13.2212      0.00000
     10      13.6416      0.00000
     11      15.1221      0.00000
     12      17.3006      0.00000
     13      19.2792      0.00000
     14      20.4701      0.00000
     15      22.4380      0.00000
     16      23.0299      0.00000
     17      24.4647      0.00000
     18      26.3324      0.00000
     19      28.0216      0.00000
     20      28.8006      0.00000
     21      31.5605      0.00000
     22      32.4781      0.00000
     23      33.0554      0.00000
     24      34.9815      0.00000

 k-point    11 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.7715      2.00000
      2       0.3690      2.00000
      3       4.1783      2.00000
      4       4.2602      2.00000
      5       7.8630      0.00000
      6       8.9689      0.00000
      7       9.7009      0.00000
      8      11.7541      0.00000
      9      14.4271      0.00000
     10      14.5379      0.00000
     11      15.0747      0.00000
     12      18.8202      0.00000
     13      19.1160      0.00000
     14      20.5951      0.00000
     15      22.3080      0.00000
     16      22.7055      0.00000
     17      23.8148      0.00000
     18      27.7865      0.00000
     19      28.1850      0.00000
     20      29.0204      0.00000
     21      30.2959      0.00000
     22      31.0516      0.00000
     23      32.7311      0.00000
     24      34.4810      0.00000

 k-point    12 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1277      2.00000
      2      -0.7913      2.00000
      3       3.8921      2.00000
      4       4.2218      2.00000
      5       7.7239      0.00000
      6       8.9296      0.00000
      7       9.4774      0.00000
      8      12.9832      0.00000
      9      14.3847      0.00000
     10      15.8835      0.00000
     11      16.5663      0.00000
     12      17.2137      0.00000
     13      18.0043      0.00000
     14      20.3630      0.00000
     15      22.8327      0.00000
     16      24.3907      0.00000
     17      25.6717      0.00000
     18      27.0007      0.00000
     19      28.0877      0.00000
     20      28.4142      0.00000
     21      30.2050      0.00000
     22      30.4137      0.00000
     23      32.4231      0.00000
     24      32.9260      0.00000

 k-point    13 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.8700      2.00000
      2      -1.1800      2.00000
      3       3.7244      2.00000
      4       4.3217      2.00000
      5       7.6953      0.00000
      6       8.9814      0.00000
      7       9.2970      0.00000
      8      13.6772      0.00000
      9      14.8908      0.00000
     10      15.1771      0.00000
     11      16.4534      0.00000
     12      17.7972      0.00000
     13      18.2337      0.00000
     14      18.9653      0.00000
     15      24.1879      0.00000
     16      25.3244      0.00000
     17      26.0847      0.00000
     18      26.6944      0.00000
     19      27.2101      0.00000
     20      27.6110      0.00000
     21      30.6607      0.00000
     22      31.0991      0.00000
     23      31.3991      0.00000
     24      33.0325      0.00000

 k-point    14 :      -0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.3282      2.00000
      2      -0.4617      2.00000
      3       3.6954      2.00000
      4       4.5436      2.00000
      5       7.7913      0.00000
      6       9.1565      0.00000
      7       9.2199      0.00000
      8      13.2910      0.00000
      9      13.5750      0.00000
     10      14.7689      0.00000
     11      16.7930      0.00000
     12      17.4107      0.00000
     13      19.7286      0.00000
     14      19.9622      0.00000
     15      22.1120      0.00000
     16      23.5608      0.00000
     17      25.3042      0.00000
     18      28.1946      0.00000
     19      28.2778      0.00000
     20      28.4546      0.00000
     21      29.5463      0.00000
     22      30.7138      0.00000
     23      32.7107      0.00000
     24      33.2642      0.00000

 k-point    15 :      -0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.9838      2.00000
      2       0.8318      2.00000
      3       3.8195      2.00000
      4       4.8588      2.00000
      5       8.0005      0.00000
      6       9.1340      0.00000
      7       9.3597      0.00000
      8      12.2210      0.00000
      9      12.4278      0.00000
     10      14.9473      0.00000
     11      15.1428      0.00000
     12      18.2148      0.00000
     13      19.5673      0.00000
     14      21.3747      0.00000
     15      21.4211      0.00000
     16      23.0328      0.00000
     17      23.8028      0.00000
     18      27.0145      0.00000
     19      28.2676      0.00000
     20      28.7683      0.00000
     21      31.1594      0.00000
     22      31.7916      0.00000
     23      32.5310      0.00000
     24      34.6614      0.00000

 k-point    16 :      -0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.5393      2.00000
      2       2.3544      2.00000
      3       4.1116      2.00000
      4       5.2108      2.00000
      5       8.2842      0.00000
      6       8.8533      0.00000
      7       9.2161      0.00000
      8      11.3516      0.00000
      9      12.0136      0.00000
     10      13.7721      0.00000
     11      15.2374      0.00000
     12      16.8228      0.00000
     13      18.5977      0.00000
     14      20.4037      0.00000
     15      22.5885      0.00000
     16      23.8148      0.00000
     17      25.1242      0.00000
     18      25.8788      0.00000
     19      27.9783      0.00000
     20      28.6611      0.00000
     21      31.9100      0.00000
     22      32.0161      0.00000
     23      33.9974      0.00000
     24      34.9702      0.00000

 k-point    17 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.9167      2.00000
      2       3.8261      2.00000
      3       4.6459      2.00000
      4       5.4729      2.00000
      5       8.4013      0.00000
      6       8.5645      0.00000
      7       8.6257      0.00000
      8      10.4632      0.00000
      9      12.3448      0.00000
     10      13.1839      0.00000
     11      14.5784      0.00000
     12      16.6319      0.00000
     13      17.3395      0.00000
     14      18.7494      0.00000
     15      22.5601      0.00000
     16      24.9749      0.00000
     17      26.8937      0.00000
     18      27.2400      0.00000
     19      27.9505      0.00000
     20      28.7912      0.00000
     21      31.6242      0.00000
     22      31.7960      0.00000
     23      32.9961      0.00000
     24      35.5066      0.00000

 k-point    18 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.7741      2.00000
      2       2.9938      2.00000
      3       5.0972      2.00000
      4       5.1067      2.00000
      5       7.8070      0.00000
      6       8.8238      0.00000
      7       8.9212      0.00000
      8      11.1932      0.00000
      9      12.6369      0.00000
     10      12.6722      0.00000
     11      14.6817      0.00000
     12      16.3181      0.00000
     13      18.9363      0.00000
     14      18.9440      0.00000
     15      23.0909      0.00000
     16      24.9378      0.00000
     17      25.0758      0.00000
     18      25.7349      0.00000
     19      29.1047      0.00000
     20      29.2950      0.00000
     21      31.4854      0.00000
     22      31.7269      0.00000
     23      33.2927      0.00000
     24      34.8146      0.00000

 k-point    19 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.8082      2.00000
      2       3.4695      2.00000
      3       4.7354      2.00000
      4       4.9210      2.00000
      5       7.8762      0.00000
      6       8.7803      0.00000
      7       9.4212      0.00000
      8      10.5141      0.00000
      9      12.2146      0.00000
     10      13.4292      0.00000
     11      14.9097      0.00000
     12      16.6480      0.00000
     13      17.9033      0.00000
     14      18.8010      0.00000
     15      23.2001      0.00000
     16      24.9008      0.00000
     17      25.2803      0.00000
     18      27.3973      0.00000
     19      27.6485      0.00000
     20      28.5194      0.00000
     21      31.5428      0.00000
     22      32.1638      0.00000
     23      33.0634      0.00000
     24      35.8519      0.00000

 k-point    20 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.6339      2.00000
      2       3.2990      2.00000
      3       4.3164      2.00000
      4       4.3167      2.00000
      5       7.2208      0.00000
      6       9.6801      0.00000
      7      10.1578      0.00000
      8      10.1667      0.00000
      9      12.2901      0.00000
     10      13.9550      0.00000
     11      15.5495      0.00000
     12      17.7680      0.00000
     13      17.7691      0.00000
     14      18.3677      0.00000
     15      24.3006      0.00000
     16      24.4443      0.00000
     17      24.4764      0.00000
     18      25.6675      0.00000
     19      26.9433      0.00000
     20      29.2881      0.00000
     21      31.9340      0.00000
     22      32.4744      0.00000
     23      32.4770      0.00000
     24      36.6417      0.00000

 k-point    21 :       0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.2584      2.00000
      2       2.1595      2.00000
      3       3.8878      2.00000
      4       3.9844      2.00000
      5       7.2862      0.00000
      6       9.3274      0.00000
      7      10.4806      0.00000
      8      10.7324      0.00000
      9      13.4430      0.00000
     10      14.2851      0.00000
     11      16.3133      0.00000
     12      17.7151      0.00000
     13      18.6278      0.00000
     14      19.8730      0.00000
     15      22.3785      0.00000
     16      22.8992      0.00000
     17      25.5015      0.00000
     18      25.6261      0.00000
     19      26.5728      0.00000
     20      29.0657      0.00000
     21      31.4766      0.00000
     22      32.6430      0.00000
     23      32.8902      0.00000
     24      34.7935      0.00000

 k-point    22 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7049      2.00000
      2       0.8136      2.00000
      3       3.3673      2.00000
      4       3.7941      2.00000
      5       7.5170      0.00000
      6       9.7001      0.00000
      7      10.2919      0.00000
      8      10.8245      0.00000
      9      15.0400      0.00000
     10      15.1971      0.00000
     11      16.1049      0.00000
     12      18.7179      0.00000
     13      18.8710      0.00000
     14      20.5217      0.00000
     15      21.4665      0.00000
     16      22.7219      0.00000
     17      25.1256      0.00000
     18      25.7722      0.00000
     19      27.2339      0.00000
     20      29.3320      0.00000
     21      30.0385      0.00000
     22      31.3155      0.00000
     23      32.5903      0.00000
     24      34.0389      0.00000

 k-point    23 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.0486      2.00000
      2      -0.3946      2.00000
      3       2.9069      2.00000
      4       3.7639      2.00000
      5       7.5579      0.00000
      6      10.0676      0.00000
      7      10.5864      0.00000
      8      10.8966      0.00000
      9      15.4930      0.00000
     10      16.3682      0.00000
     11      16.9732      0.00000
     12      17.1366      0.00000
     13      18.1800      0.00000
     14      21.5231      0.00000
     15      23.1369      0.00000
     16      23.4141      0.00000
     17      24.8730      0.00000
     18      26.0660      0.00000
     19      26.7187      0.00000
     20      28.6037      0.00000
     21      29.3775      0.00000
     22      31.1092      0.00000
     23      32.2490      0.00000
     24      32.9231      0.00000

 k-point    24 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.5861      2.00000
      2      -1.0834      2.00000
      3       2.5859      2.00000
      4       3.8927      2.00000
      5       7.6552      0.00000
      6       9.9358      0.00000
      7      10.3045      0.00000
      8      12.4987      0.00000
      9      14.6030      0.00000
     10      15.0475      0.00000
     11      17.0413      0.00000
     12      18.2334      0.00000
     13      18.9059      0.00000
     14      21.1953      0.00000
     15      24.0657      0.00000
     16      24.3347      0.00000
     17      25.0590      0.00000
     18      26.2466      0.00000
     19      26.5177      0.00000
     20      27.1221      0.00000
     21      29.9912      0.00000
     22      31.3726      0.00000
     23      31.9739      0.00000
     24      32.1509      0.00000

 k-point    25 :      -0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8521      2.00000
      2      -0.6959      2.00000
      3       2.4434      2.00000
      4       4.1641      2.00000
      5       7.8979      0.00000
      6       9.9182      0.00000
      7      10.0824      0.00000
      8      13.2044      0.00000
      9      13.3758      0.00000
     10      14.2370      0.00000
     11      16.9440      0.00000
     12      19.3400      0.00000
     13      20.1565      0.00000
     14      20.4385      0.00000
     15      21.8473      0.00000
     16      24.1690      0.00000
     17      25.3754      0.00000
     18      26.7119      0.00000
     19      27.4583      0.00000
     20      27.7988      0.00000
     21      29.5700      0.00000
     22      31.3773      0.00000
     23      32.3559      0.00000
     24      32.4761      0.00000

 k-point    26 :      -0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.4977      2.00000
      2       0.3878      2.00000
      3       2.5282      2.00000
      4       4.5403      2.00000
      5       8.2485      0.00000
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     11      17.3432      0.00000
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     21      29.8511      0.00000
     22      31.0658      0.00000
     23      32.6954      0.00000
     24      33.5250      0.00000

 k-point    27 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
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      2       1.5692      2.00000
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     10      15.4696      0.00000
     11      16.1565      0.00000
     12      17.2135      0.00000
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     21      31.7219      0.00000
     22      31.9817      0.00000
     23      33.2594      0.00000
     24      34.4037      0.00000

 k-point    28 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
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      2       2.3964      2.00000
      3       4.0615      2.00000
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     10      13.7197      0.00000
     11      15.2215      0.00000
     12      16.8661      0.00000
     13      18.6665      0.00000
     14      20.4313      0.00000
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     18      25.9660      0.00000
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     21      31.7897      0.00000
     22      31.9856      0.00000
     23      34.1206      0.00000
     24      35.0574      0.00000

 k-point    29 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
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      2       1.3514      2.00000
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      5       7.4536      0.00000
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     10      12.9762      0.00000
     11      14.4542      0.00000
     12      17.8799      0.00000
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     14      20.4647      0.00000
     15      22.8922      0.00000
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     18      25.9357      0.00000
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     20      29.4426      0.00000
     21      31.7246      0.00000
     22      31.9604      0.00000
     23      32.6596      0.00000
     24      34.8459      0.00000

 k-point    30 :       0.0909    0.2727    0.0000
  band No.  band energies     occupation 
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      2       1.8703      2.00000
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     10      13.6221      0.00000
     11      15.0838      0.00000
     12      17.4278      0.00000
     13      19.3665      0.00000
     14      20.5666      0.00000
     15      22.6091      0.00000
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     17      24.4734      0.00000
     18      26.2969      0.00000
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     20      28.7000      0.00000
     21      31.4634      0.00000
     22      32.4418      0.00000
     23      33.2967      0.00000
     24      35.0179      0.00000

 k-point    31 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.2486      2.00000
      2       2.1568      2.00000
      3       3.9157      2.00000
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     10      14.2625      0.00000
     11      16.2981      0.00000
     12      17.7288      0.00000
     13      18.6911      0.00000
     14      19.9761      0.00000
     15      22.5553      0.00000
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     17      25.2845      0.00000
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     20      29.0127      0.00000
     21      31.4847      0.00000
     22      32.6332      0.00000
     23      33.1004      0.00000
     24      34.8888      0.00000

 k-point    32 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.9377      2.00000
      2       1.6943      2.00000
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      5       6.6393      0.00000
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     10      14.7413      0.00000
     11      17.3862      0.00000
     12      18.7695      0.00000
     13      18.7740      0.00000
     14      19.5912      0.00000
     15      22.3638      0.00000
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     17      23.2109      0.00000
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     20      30.7642      0.00000
     21      31.2830      0.00000
     22      32.3564      0.00000
     23      32.3603      0.00000
     24      34.2901      0.00000

 k-point    33 :       0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.4400      2.00000
      2       0.7634      2.00000
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     11      17.6088      0.00000
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     22      31.4029      0.00000
     23      31.9404      0.00000
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 k-point    34 :       0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.8022      2.00000
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     21      30.0686      0.00000
     22      30.3907      0.00000
     23      30.9232      0.00000
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 k-point    35 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.2114      2.00000
      2      -1.0193      2.00000
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     22      29.8130      0.00000
     23      30.2882      0.00000
     24      33.7067      0.00000

 k-point    36 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.2558      2.00000
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     22      30.2854      0.00000
     23      31.2360      0.00000
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 k-point    37 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
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 k-point    38 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
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     23      32.6568      0.00000
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 k-point    39 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
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 k-point    40 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
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 k-point    41 :       0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7401      2.00000
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     14      20.7133      0.00000
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     22      31.0211      0.00000
     23      32.6907      0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.6808      2.00000
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     11      16.0435      0.00000
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     14      20.6350      0.00000
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     22      31.4347      0.00000
     23      32.5470      0.00000
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 k-point    43 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.4263      2.00000
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     22      31.3597      0.00000
     23      31.9382      0.00000
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 k-point    44 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9842      2.00000
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     22      29.8525      0.00000
     23      31.1308      0.00000
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 k-point    45 :       0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.3821      2.00000
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     13      20.0561      0.00000
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     20      28.4184      0.00000
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     22      29.3428      0.00000
     23      29.8973      0.00000
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 k-point    46 :      -0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.7315      2.00000
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 k-point    47 :      -0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6534      2.00000
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 k-point    48 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.2278      2.00000
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 k-point    49 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
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     18      26.7184      0.00000
     19      27.5850      0.00000
     20      27.9070      0.00000
     21      29.6484      0.00000
     22      31.4214      0.00000
     23      32.2876      0.00000
     24      32.3286      0.00000

 k-point    50 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.2909      2.00000
      2      -0.4513      2.00000
      3       3.6433      2.00000
      4       4.5056      2.00000
      5       7.7201      0.00000
      6       9.0999      0.00000
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      8      13.3230      0.00000
      9      13.6223      0.00000
     10      14.7295      0.00000
     11      16.6714      0.00000
     12      17.4034      0.00000
     13      19.8682      0.00000
     14      20.1413      0.00000
     15      22.2119      0.00000
     16      23.7017      0.00000
     17      25.3275      0.00000
     18      28.1976      0.00000
     19      28.3956      0.00000
     20      28.4756      0.00000
     21      29.6489      0.00000
     22      30.7513      0.00000
     23      32.5591      0.00000
     24      33.4361      0.00000

 k-point    51 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9990      2.00000
      2      -1.0999      2.00000
      3       4.4262      2.00000
      4       4.4315      2.00000
      5       7.0529      0.00000
      6       8.9233      0.00000
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      8      13.3123      0.00000
      9      15.4549      0.00000
     10      15.5492      0.00000
     11      16.4084      0.00000
     12      17.4795      0.00000
     13      17.5937      0.00000
     14      18.7853      0.00000
     15      23.7731      0.00000
     16      26.0016      0.00000
     17      26.0545      0.00000
     18      26.6425      0.00000
     19      28.1293      0.00000
     20      28.2338      0.00000
     21      30.5611      0.00000
     22      31.7780      0.00000
     23      31.8666      0.00000
     24      32.5709      0.00000

 k-point    52 :       0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0743      2.00000
      2      -0.8030      2.00000
      3       3.8634      2.00000
      4       4.1829      2.00000
      5       7.6492      0.00000
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      8      12.8908      0.00000
      9      14.3262      0.00000
     10      15.9297      0.00000
     11      16.6447      0.00000
     12      17.3455      0.00000
     13      18.1507      0.00000
     14      20.3241      0.00000
     15      22.9688      0.00000
     16      24.5026      0.00000
     17      25.7779      0.00000
     18      27.2138      0.00000
     19      27.9308      0.00000
     20      28.5729      0.00000
     21      30.3237      0.00000
     22      30.3687      0.00000
     23      32.4951      0.00000
     24      32.8793      0.00000

 k-point    53 :       0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0045      2.00000
      2      -0.4172      2.00000
      3       2.9045      2.00000
      4       3.7399      2.00000
      5       7.5281      0.00000
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      7      10.5686      0.00000
      8      10.8197      0.00000
      9      15.4481      0.00000
     10      16.3980      0.00000
     11      17.0553      0.00000
     12      17.2721      0.00000
     13      18.2989      0.00000
     14      21.6557      0.00000
     15      23.2471      0.00000
     16      23.3073      0.00000
     17      24.9575      0.00000
     18      25.8885      0.00000
     19      26.9162      0.00000
     20      28.5980      0.00000
     21      29.5468      0.00000
     22      31.1968      0.00000
     23      32.1383      0.00000
     24      32.8329      0.00000

 k-point    54 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.7698      2.00000
      2      -0.2769      2.00000
      3       2.3786      2.00000
      4       3.3122      2.00000
      5       6.9639      0.00000
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      7      11.7490      0.00000
      8      12.0227      0.00000
      9      16.5682      0.00000
     10      16.8145      0.00000
     11      17.2462      0.00000
     12      17.3800      0.00000
     13      19.1711      0.00000
     14      21.1308      0.00000
     15      22.2341      0.00000
     16      23.7976      0.00000
     17      24.0258      0.00000
     18      24.8815      0.00000
     19      26.7121      0.00000
     20      27.8051      0.00000
     21      30.1617      0.00000
     22      30.2905      0.00000
     23      30.8781      0.00000
     24      32.9668      0.00000

 k-point    55 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.3643      2.00000
      2      -0.7155      2.00000
      3       2.5958      2.00000
      4       3.0030      2.00000
      5       6.4950      0.00000
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      7      13.5869      0.00000
      8      13.6677      0.00000
      9      16.9726      0.00000
     10      17.0733      0.00000
     11      17.3276      0.00000
     12      17.5269      0.00000
     13      19.9729      0.00000
     14      20.5255      0.00000
     15      21.1580      0.00000
     16      23.2865      0.00000
     17      23.7068      0.00000
     18      24.7426      0.00000
     19      26.9441      0.00000
     20      28.3552      0.00000
     21      28.5394      0.00000
     22      29.2828      0.00000
     23      29.8039      0.00000
     24      31.6638      0.00000

 k-point    56 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -2.7988      2.00000
      2      -1.4200      2.00000
      3       2.8536      2.00000
      4       2.8537      2.00000
      5       6.2519      0.00000
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      7      15.0051      0.00000
      8      15.0081      0.00000
      9      17.0669      0.00000
     10      17.0711      0.00000
     11      17.2470      0.00000
     12      17.6567      0.00000
     13      18.9499      0.00000
     14      19.0026      0.00000
     15      23.2611      0.00000
     16      24.0820      0.00000
     17      24.1140      0.00000
     18      24.6092      0.00000
     19      26.6665      0.00000
     20      26.8126      0.00000
     21      26.9473      0.00000
     22      27.9886      0.00000
     23      30.2162      0.00000
     24      31.3999      0.00000

 k-point    57 :      -0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -2.1664      2.00000
      2      -2.0524      2.00000
      3       2.4232      2.00000
      4       2.8784      2.00000
      5       6.4325      0.00000
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      7      14.9195      0.00000
      8      15.1753      0.00000
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     10      15.8844      0.00000
     11      18.6431      0.00000
     12      18.7114      0.00000
     13      18.8338      0.00000
     14      19.3715      0.00000
     15      23.3045      0.00000
     16      23.6859      0.00000
     17      25.0881      0.00000
     18      25.4520      0.00000
     19      25.7818      0.00000
     20      26.4932      0.00000
     21      27.0852      0.00000
     22      27.6919      0.00000
     23      29.8295      0.00000
     24      30.6325      0.00000

 k-point    58 :      -0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -2.6937      2.00000
      2      -1.4302      2.00000
      3       1.8311      2.00000
      4       3.0747      2.00000
      5       6.6636      0.00000
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      7      13.3419      0.00000
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      9      15.2941      0.00000
     10      15.4254      0.00000
     11      18.8124      0.00000
     12      19.1838      0.00000
     13      20.6584      0.00000
     14      20.7840      0.00000
     15      21.4033      0.00000
     16      23.6747      0.00000
     17      24.8599      0.00000
     18      25.1369      0.00000
     19      26.2419      0.00000
     20      27.4682      0.00000
     21      28.1259      0.00000
     22      28.6102      0.00000
     23      29.3276      0.00000
     24      31.0948      0.00000

 k-point    59 :      -0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1600      2.00000
      2      -1.0680      2.00000
      3       1.8066      2.00000
      4       3.4224      2.00000
      5       7.0950      0.00000
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      9      15.0375      0.00000
     10      15.2132      0.00000
     11      18.5822      0.00000
     12      18.6856      0.00000
     13      19.2358      0.00000
     14      22.9941      0.00000
     15      23.0837      0.00000
     16      23.5068      0.00000
     17      24.1041      0.00000
     18      25.3560      0.00000
     19      25.4370      0.00000
     20      28.3270      0.00000
     21      29.1984      0.00000
     22      29.6601      0.00000
     23      30.1645      0.00000
     24      33.6417      0.00000

 k-point    60 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.5263      2.00000
      2      -1.1160      2.00000
      3       2.5655      2.00000
      4       3.8677      2.00000
      5       7.6214      0.00000
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      8      12.4305      0.00000
      9      14.6448      0.00000
     10      15.1405      0.00000
     11      17.0282      0.00000
     12      18.3132      0.00000
     13      19.0120      0.00000
     14      21.0893      0.00000
     15      24.2531      0.00000
     16      24.4913      0.00000
     17      25.0534      0.00000
     18      26.2916      0.00000
     19      26.5102      0.00000
     20      27.2747      0.00000
     21      30.1043      0.00000
     22      31.4301      0.00000
     23      31.8913      0.00000
     24      32.0112      0.00000

 k-point    61 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8076      2.00000
      2      -1.1985      2.00000
      3       3.6825      2.00000
      4       4.2812      2.00000
      5       7.6195      0.00000
      6       8.9060      0.00000
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      8      13.6129      0.00000
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     10      15.2561      0.00000
     11      16.5157      0.00000
     12      17.8901      0.00000
     13      18.1789      0.00000
     14      19.0446      0.00000
     15      24.3739      0.00000
     16      25.5321      0.00000
     17      26.2635      0.00000
     18      26.7297      0.00000
     19      27.2449      0.00000
     20      27.6602      0.00000
     21      30.6370      0.00000
     22      31.1316      0.00000
     23      31.5138      0.00000
     24      32.9463      0.00000

 k-point    62 :       0.0000    0.0909    0.0909
  band No.  band energies     occupation 
      1      -6.0572      2.00000
      2       4.7948      2.00000
      3       5.1080      2.00000
      4       5.1583      2.00000
      5       7.8554      0.00000
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      8       9.5016      0.00000
      9      12.4675      0.00000
     10      13.4836      0.00000
     11      14.0906      0.00000
     12      17.0259      0.00000
     13      17.0672      0.00000
     14      17.3953      0.00000
     15      21.8809      0.00000
     16      26.8584      0.00000
     17      26.8970      0.00000
     18      28.1115      0.00000
     19      28.4319      0.00000
     20      28.7913      0.00000
     21      31.5653      0.00000
     22      31.5785      0.00000
     23      32.0736      0.00000
     24      35.5211      0.00000

 k-point    63 :       0.1818    0.0909    0.0909
  band No.  band energies     occupation 
      1      -5.9206      2.00000
      2       3.8173      2.00000
      3       4.6217      2.00000
      4       5.4824      2.00000
      5       8.5367      0.00000
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      8      10.3918      0.00000
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     10      13.1829      0.00000
     11      14.5468      0.00000
     12      16.6266      0.00000
     13      17.3196      0.00000
     14      18.7247      0.00000
     15      22.5274      0.00000
     16      24.7605      0.00000
     17      26.9629      0.00000
     18      27.2590      0.00000
     19      27.9315      0.00000
     20      28.9442      0.00000
     21      31.6253      0.00000
     22      32.0168      0.00000
     23      32.9663      0.00000
     24      35.6154      0.00000

 k-point    64 :       0.2727    0.0909    0.0909
  band No.  band energies     occupation 
      1      -5.5449      2.00000
      2       2.3670      2.00000
      3       4.0707      2.00000
      4       5.2135      2.00000
      5       8.3280      0.00000
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      8      11.3663      0.00000
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     10      13.6933      0.00000
     11      15.2148      0.00000
     12      16.7973      0.00000
     13      18.5952      0.00000
     14      20.3653      0.00000
     15      22.3844      0.00000
     16      23.8237      0.00000
     17      25.2479      0.00000
     18      25.9303      0.00000
     19      27.8986      0.00000
     20      28.7460      0.00000
     21      31.8819      0.00000
     22      32.1996      0.00000
     23      34.0019      0.00000
     24      34.9152      0.00000

 k-point    65 :       0.3636    0.0909    0.0909
  band No.  band energies     occupation 
      1      -4.9908      2.00000
      2       0.8448      2.00000
      3       3.7879      2.00000
      4       4.8590      2.00000
      5       8.0324      0.00000
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     10      14.9205      0.00000
     11      14.9941      0.00000
     12      18.1593      0.00000
     13      19.4998      0.00000
     14      21.3586      0.00000
     15      21.3989      0.00000
     16      23.1335      0.00000
     17      23.8238      0.00000
     18      26.9847      0.00000
     19      28.2057      0.00000
     20      28.8274      0.00000
     21      31.1299      0.00000
     22      31.9163      0.00000
     23      32.5253      0.00000
     24      34.7660      0.00000

 k-point    66 :       0.4545    0.0909    0.0909
  band No.  band energies     occupation 
      1      -4.3355      2.00000
      2      -0.4522      2.00000
      3       3.6780      2.00000
      4       4.5445      2.00000
      5       7.8152      0.00000
      6       9.1159      0.00000
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      8      13.3760      0.00000
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     10      14.7498      0.00000
     11      16.6026      0.00000
     12      17.2695      0.00000
     13      19.8591      0.00000
     14      19.9852      0.00000
     15      22.1293      0.00000
     16      23.5867      0.00000
     17      25.2433      0.00000
     18      28.2321      0.00000
     19      28.2392      0.00000
     20      28.4247      0.00000
     21      29.5442      0.00000
     22      30.7310      0.00000
     23      32.6884      0.00000
     24      33.2813      0.00000

 k-point    67 :      -0.4545    0.0909    0.0909
  band No.  band energies     occupation 
      1      -3.8728      2.00000
      2      -1.1790      2.00000
      3       3.7222      2.00000
      4       4.3259      2.00000
      5       7.7125      0.00000
      6       8.9264      0.00000
      7       9.3512      0.00000
      8      13.6437      0.00000
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     10      15.2512      0.00000
     11      16.4842      0.00000
     12      17.8942      0.00000
     13      18.1308      0.00000
     14      18.9329      0.00000
     15      24.1923      0.00000
     16      25.3424      0.00000
     17      26.1132      0.00000
     18      26.6525      0.00000
     19      27.1489      0.00000
     20      27.6449      0.00000
     21      30.6150      0.00000
     22      31.0519      0.00000
     23      31.4406      0.00000
     24      33.0742      0.00000

 k-point    68 :      -0.3636    0.0909    0.0909
  band No.  band energies     occupation 
      1      -4.1239      2.00000
      2      -0.8009      2.00000
      3       3.9042      2.00000
      4       4.2312      2.00000
      5       7.7362      0.00000
      6       8.8601      0.00000
      7       9.5261      0.00000
      8      12.8448      0.00000
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     10      15.9602      0.00000
     11      16.6687      0.00000
     12      17.3023      0.00000
     13      18.0814      0.00000
     14      20.1644      0.00000
     15      22.8314      0.00000
     16      24.3993      0.00000
     17      25.6811      0.00000
     18      27.0279      0.00000
     19      27.9573      0.00000
     20      28.4788      0.00000
     21      30.2277      0.00000
     22      30.3699      0.00000
     23      32.3430      0.00000
     24      33.1369      0.00000

 k-point    69 :      -0.2727    0.0909    0.0909
  band No.  band energies     occupation 
      1      -4.7668      2.00000
      2       0.3549      2.00000
      3       4.2014      2.00000
      4       4.2753      2.00000
      5       7.8740      0.00000
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      8      11.6327      0.00000
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     10      14.5622      0.00000
     11      15.1322      0.00000
     12      18.8926      0.00000
     13      19.1834      0.00000
     14      20.6102      0.00000
     15      22.3466      0.00000
     16      22.6211      0.00000
     17      23.7269      0.00000
     18      27.8181      0.00000
     19      28.0384      0.00000
     20      29.0730      0.00000
     21      30.2995      0.00000
     22      31.0148      0.00000
     23      32.9612      0.00000
     24      34.4905      0.00000

 k-point    70 :      -0.1818    0.0909    0.0909
  band No.  band energies     occupation 
      1      -5.3703      2.00000
      2       1.8311      2.00000
      3       4.4616      2.00000
      4       4.5739      2.00000
      5       8.0279      0.00000
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      7       9.8041      0.00000
      8      10.9085      0.00000
      9      13.2818      0.00000
     10      13.6608      0.00000
     11      15.1078      0.00000
     12      17.3287      0.00000
     13      19.3014      0.00000
     14      20.4840      0.00000
     15      22.5609      0.00000
     16      23.1155      0.00000
     17      24.3504      0.00000
     18      26.2054      0.00000
     19      27.8764      0.00000
     20      28.8529      0.00000
     21      31.5530      0.00000
     22      32.7293      0.00000
     23      33.0451      0.00000
     24      34.8955      0.00000

 k-point    71 :      -0.0909    0.0909    0.0909
  band No.  band energies     occupation 
      1      -5.8122      2.00000
      2       3.4307      2.00000
      3       4.7746      2.00000
      4       4.9236      2.00000
      5       7.8932      0.00000
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      8      10.4710      0.00000
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     10      13.4570      0.00000
     11      14.8873      0.00000
     12      16.6391      0.00000
     13      17.8905      0.00000
     14      18.7587      0.00000
     15      23.1717      0.00000
     16      24.8270      0.00000
     17      25.2026      0.00000
     18      27.2706      0.00000
     19      27.7444      0.00000
     20      28.6829      0.00000
     21      31.6137      0.00000
     22      32.4463      0.00000
     23      32.8682      0.00000
     24      36.0290      0.00000

 k-point    72 :       0.0000    0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.8101      2.00000
      2       3.4810      2.00000
      3       4.7119      2.00000
      4       4.9077      2.00000
      5       7.8847      0.00000
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      8      10.4948      0.00000
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     10      13.4277      0.00000
     11      14.9061      0.00000
     12      16.6515      0.00000
     13      17.8786      0.00000
     14      18.7977      0.00000
     15      23.1843      0.00000
     16      24.8265      0.00000
     17      25.1543      0.00000
     18      27.6691      0.00000
     19      27.7777      0.00000
     20      28.4049      0.00000
     21      31.5600      0.00000
     22      31.9043      0.00000
     23      33.2666      0.00000
     24      35.9178      0.00000

 k-point    73 :       0.2727    0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.5061      2.00000
      2       2.6011      2.00000
      3       3.7981      2.00000
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     10      13.9514      0.00000
     11      15.7045      0.00000
     12      17.0574      0.00000
     13      18.1592      0.00000
     14      20.0359      0.00000
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     19      27.8688      0.00000
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     21      31.1604      0.00000
     22      32.8683      0.00000
     23      33.8651      0.00000
     24      35.0131      0.00000

 k-point    74 :       0.3636    0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.0091      2.00000
      2       1.3049      2.00000
      3       3.2513      2.00000
      4       4.4988      2.00000
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     10      15.2862      0.00000
     11      15.8919      0.00000
     12      17.7492      0.00000
     13      19.2656      0.00000
     14      20.6797      0.00000
     15      21.3944      0.00000
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     17      24.8582      0.00000
     18      26.2940      0.00000
     19      27.4594      0.00000
     20      28.4003      0.00000
     21      30.9301      0.00000
     22      31.5254      0.00000
     23      33.3296      0.00000
     24      34.3689      0.00000

 k-point    75 :       0.4545    0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.3728      2.00000
      2      -0.0103      2.00000
      3       3.0085      2.00000
      4       4.1658      2.00000
      5       8.3249      0.00000
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      7      10.4091      0.00000
      8      11.3703      0.00000
      9      14.2534      0.00000
     10      15.3280      0.00000
     11      16.9907      0.00000
     12      17.3368      0.00000
     13      19.6284      0.00000
     14      20.7311      0.00000
     15      22.2527      0.00000
     16      23.2632      0.00000
     17      24.6824      0.00000
     18      26.7541      0.00000
     19      27.9155      0.00000
     20      28.9112      0.00000
     21      29.8321      0.00000
     22      30.2294      0.00000
     23      32.6038      0.00000
     24      33.0141      0.00000

 k-point    76 :      -0.4545    0.1818    0.0909
  band No.  band energies     occupation 
      1      -3.7824      2.00000
      2      -0.9659      2.00000
      3       2.9215      2.00000
      4       3.9626      2.00000
      5       8.2993      0.00000
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      7      10.3425      0.00000
      8      12.8122      0.00000
      9      14.1952      0.00000
     10      15.4609      0.00000
     11      16.6867      0.00000
     12      18.0621      0.00000
     13      18.8159      0.00000
     14      20.7871      0.00000
     15      23.1187      0.00000
     16      24.8694      0.00000
     17      25.5474      0.00000
     18      26.0253      0.00000
     19      27.3702      0.00000
     20      27.5954      0.00000
     21      29.7204      0.00000
     22      31.4206      0.00000
     23      31.7816      0.00000
     24      32.3709      0.00000

 k-point    77 :      -0.3636    0.1818    0.0909
  band No.  band energies     occupation 
      1      -3.7747      2.00000
      2      -0.9775      2.00000
      3       2.9319      2.00000
      4       3.9647      2.00000
      5       8.3033      0.00000
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      8      12.6581      0.00000
      9      14.3287      0.00000
     10      15.4569      0.00000
     11      16.6997      0.00000
     12      18.0940      0.00000
     13      19.0087      0.00000
     14      20.5792      0.00000
     15      23.0998      0.00000
     16      24.8763      0.00000
     17      25.5904      0.00000
     18      26.0428      0.00000
     19      27.4270      0.00000
     20      27.5092      0.00000
     21      29.7275      0.00000
     22      31.3850      0.00000
     23      31.7717      0.00000
     24      32.4150      0.00000

 k-point    78 :      -0.2727    0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.3602      2.00000
      2      -0.0339      2.00000
      3       3.0371      2.00000
      4       4.1720      2.00000
      5       8.3311      0.00000
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      8      11.2429      0.00000
      9      14.2132      0.00000
     10      15.3997      0.00000
     11      17.1611      0.00000
     12      17.4409      0.00000
     13      19.6614      0.00000
     14      20.7300      0.00000
     15      22.2175      0.00000
     16      23.1272      0.00000
     17      24.7346      0.00000
     18      26.6994      0.00000
     19      27.9284      0.00000
     20      28.9510      0.00000
     21      29.8550      0.00000
     22      30.1786      0.00000
     23      32.6499      0.00000
     24      33.0955      0.00000

 k-point    79 :      -0.1818    0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.9982      2.00000
      2       1.2801      2.00000
      3       3.2903      2.00000
      4       4.5055      2.00000
      5       8.2836      0.00000
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      8      10.4834      0.00000
      9      13.1289      0.00000
     10      15.4081      0.00000
     11      15.9180      0.00000
     12      17.7815      0.00000
     13      19.3420      0.00000
     14      20.8036      0.00000
     15      21.4327      0.00000
     16      23.4856      0.00000
     17      24.6969      0.00000
     18      26.2787      0.00000
     19      27.3615      0.00000
     20      28.4189      0.00000
     21      30.9156      0.00000
     22      31.5769      0.00000
     23      33.3877      0.00000
     24      34.4697      0.00000

 k-point    80 :      -0.0909    0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.4985      2.00000
      2       2.5990      2.00000
      3       3.8213      2.00000
      4       4.8047      2.00000
      5       7.9480      0.00000
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     10      13.9805      0.00000
     11      15.7395      0.00000
     12      17.0519      0.00000
     13      18.2061      0.00000
     14      20.0974      0.00000
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     21      31.1336      0.00000
     22      32.7946      0.00000
     23      33.9340      0.00000
     24      35.1000      0.00000

 k-point    81 :       0.0000    0.2727    0.0909
  band No.  band energies     occupation 
      1      -5.3616      2.00000
      2       1.8858      2.00000
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     10      13.5897      0.00000
     11      15.0994      0.00000
     12      17.3997      0.00000
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     14      20.5524      0.00000
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     22      32.1893      0.00000
     23      33.3042      0.00000
     24      35.0981      0.00000

 k-point    82 :       0.1818    0.2727    0.0909
  band No.  band energies     occupation 
      1      -5.4984      2.00000
      2       2.6000      2.00000
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     10      13.9792      0.00000
     11      15.7383      0.00000
     12      17.0519      0.00000
     13      18.2077      0.00000
     14      20.0962      0.00000
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     17      25.0147      0.00000
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     20      27.8477      0.00000
     21      31.1269      0.00000
     22      32.8310      0.00000
     23      33.8948      0.00000
     24      35.1028      0.00000

 k-point    83 :       0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.8237      2.00000
      2       1.3335      2.00000
      3       3.1020      2.00000
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     10      15.4206      0.00000
     11      16.9451      0.00000
     12      18.0636      0.00000
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     14      20.6990      0.00000
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     21      30.6065      0.00000
     22      31.1356      0.00000
     23      32.5836      0.00000
     24      34.1920      0.00000

 k-point    84 :       0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.2263      2.00000
      2       0.2762      2.00000
      3       2.5434      2.00000
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     10      16.1294      0.00000
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     12      18.0220      0.00000
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     20      28.5876      0.00000
     21      29.8938      0.00000
     22      30.8407      0.00000
     23      31.4280      0.00000
     24      32.9069      0.00000

 k-point    85 :      -0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.5777      2.00000
      2      -0.7091      2.00000
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     10      16.2874      0.00000
     11      17.2597      0.00000
     12      18.5012      0.00000
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     14      21.8337      0.00000
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     20      28.2204      0.00000
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     22      30.1134      0.00000
     23      31.6769      0.00000
     24      33.0053      0.00000

 k-point    86 :      -0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.3148      2.00000
      2      -1.0584      2.00000
      3       1.9574      2.00000
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     10      15.5644      0.00000
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     13      20.9162      0.00000
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     20      27.3862      0.00000
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     22      30.8006      0.00000
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 k-point    87 :      -0.2727    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.7909      2.00000
      2      -0.4040      2.00000
      3       1.9509      2.00000
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     10      14.3086      0.00000
     11      17.9550      0.00000
     12      19.5341      0.00000
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     22      30.5345      0.00000
     23      31.6318      0.00000
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 k-point    88 :      -0.1818    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.4442      2.00000
      2       0.5652      2.00000
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     10      15.9798      0.00000
     11      17.4353      0.00000
     12      18.0287      0.00000
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     14      21.3080      0.00000
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     20      29.7742      0.00000
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     22      30.4053      0.00000
     23      31.9287      0.00000
     24      33.2823      0.00000

 k-point    89 :      -0.0909    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.9912      2.00000
      2       1.3208      2.00000
      3       3.2372      2.00000
      4       4.4784      2.00000
      5       8.2198      0.00000
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     10      15.3521      0.00000
     11      15.9007      0.00000
     12      17.8263      0.00000
     13      19.3885      0.00000
     14      20.7856      0.00000
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     17      24.9783      0.00000
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     22      31.6870      0.00000
     23      33.2194      0.00000
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 k-point    90 :       0.0000    0.3636    0.0909
  band No.  band energies     occupation 
      1      -4.7451      2.00000
      2       0.3931      2.00000
      3       4.1393      2.00000
      4       4.2123      2.00000
      5       7.7901      0.00000
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     10      14.4746      0.00000
     11      15.0402      0.00000
     12      18.9719      0.00000
     13      19.1899      0.00000
     14      20.6933      0.00000
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     17      23.9211      0.00000
     18      27.8615      0.00000
     19      28.1205      0.00000
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     21      30.5053      0.00000
     22      31.0626      0.00000
     23      32.4579      0.00000
     24      34.5432      0.00000

 k-point    91 :       0.1818    0.3636    0.0909
  band No.  band energies     occupation 
      1      -4.9894      2.00000
      2       1.3083      2.00000
      3       3.2529      2.00000
      4       4.4870      2.00000
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     10      15.3476      0.00000
     11      15.8683      0.00000
     12      17.8524      0.00000
     13      19.4038      0.00000
     14      20.8022      0.00000
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     17      24.7827      0.00000
     18      26.1662      0.00000
     19      27.3879      0.00000
     20      28.3718      0.00000
     21      30.8798      0.00000
     22      31.7145      0.00000
     23      33.3361      0.00000
     24      34.3530      0.00000

 k-point    92 :       0.2727    0.3636    0.0909
  band No.  band energies     occupation 
      1      -4.8121      2.00000
      2       1.3196      2.00000
      3       3.1158      2.00000
      4       3.8195      2.00000
      5       7.3961      0.00000
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     10      15.4968      0.00000
     11      16.9831      0.00000
     12      18.0406      0.00000
     13      19.3200      0.00000
     14      20.7443      0.00000
     15      20.8575      0.00000
     16      23.0282      0.00000
     17      24.1260      0.00000
     18      26.1880      0.00000
     19      26.5792      0.00000
     20      29.7652      0.00000
     21      30.6115      0.00000
     22      31.2595      0.00000
     23      32.6609      0.00000
     24      34.2424      0.00000

 k-point    93 :       0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.8929      2.00000
      2      -0.0144      2.00000
      3       2.6439      2.00000
      4       3.0199      2.00000
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     10      16.6528      0.00000
     11      17.1871      0.00000
     12      18.7679      0.00000
     13      19.6023      0.00000
     14      20.3216      0.00000
     15      21.6511      0.00000
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     18      25.0361      0.00000
     19      27.7708      0.00000
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     22      30.1070      0.00000
     23      31.7410      0.00000
     24      32.7903      0.00000

 k-point    94 :      -0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.2356      2.00000
      2      -0.8165      2.00000
      3       2.0171      2.00000
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     10      16.7389      0.00000
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     12      19.1674      0.00000
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     22      29.1313      0.00000
     23      30.5538      0.00000
     24      32.5814      0.00000

 k-point    95 :      -0.3636    0.3636    0.0909
  band No.  band energies     occupation 
      1      -2.7778      2.00000
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      3       1.5114      2.00000
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     10      15.6485      0.00000
     11      18.6262      0.00000
     12      19.8363      0.00000
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     19      26.5351      0.00000
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     22      29.9957      0.00000
     23      30.0650      0.00000
     24      32.7815      0.00000

 k-point    96 :      -0.2727    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.1316      2.00000
      2      -0.9392      2.00000
      3       1.4072      2.00000
      4       3.2902      2.00000
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     10      14.3119      0.00000
     11      19.6758      0.00000
     12      19.9900      0.00000
     13      20.1746      0.00000
     14      21.9465      0.00000
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     16      23.1208      0.00000
     17      24.4889      0.00000
     18      25.1949      0.00000
     19      26.9191      0.00000
     20      27.8165      0.00000
     21      28.5935      0.00000
     22      30.2282      0.00000
     23      31.0580      0.00000
     24      32.6310      0.00000

 k-point    97 :      -0.1818    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.7733      2.00000
      2      -0.3942      2.00000
      3       1.9183      2.00000
      4       3.7337      2.00000
      5       8.4362      0.00000
      6       9.3520      0.00000
      7      11.2096      0.00000
      8      11.7466      0.00000
      9      14.0115      0.00000
     10      14.2888      0.00000
     11      17.9014      0.00000
     12      19.5001      0.00000
     13      20.0442      0.00000
     14      20.6128      0.00000
     15      23.1012      0.00000
     16      23.3118      0.00000
     17      24.1824      0.00000
     18      26.4747      0.00000
     19      27.3355      0.00000
     20      27.9942      0.00000
     21      29.5346      0.00000
     22      30.4659      0.00000
     23      31.7233      0.00000
     24      32.4370      0.00000

 k-point    98 :      -0.0909    0.3636    0.0909
  band No.  band energies     occupation 
      1      -4.3380      2.00000
      2      -0.0037      2.00000
      3       2.9752      2.00000
      4       4.1392      2.00000
      5       8.2224      0.00000
      6       8.9628      0.00000
      7      10.3711      0.00000
      8      11.4045      0.00000
      9      14.1583      0.00000
     10      15.3340      0.00000
     11      17.0699      0.00000
     12      17.4481      0.00000
     13      19.6497      0.00000
     14      20.8126      0.00000
     15      22.3756      0.00000
     16      23.3540      0.00000
     17      24.7612      0.00000
     18      26.7938      0.00000
     19      27.7680      0.00000
     20      29.0739      0.00000
     21      29.8726      0.00000
     22      30.3018      0.00000
     23      32.5095      0.00000
     24      33.0144      0.00000

 k-point    99 :       0.0000    0.4545    0.0909
  band No.  band energies     occupation 
      1      -4.0785      2.00000
      2      -0.7931      2.00000
      3       3.8495      2.00000
      4       4.1748      2.00000
      5       7.6399      0.00000
      6       8.9104      0.00000
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      8      13.0273      0.00000
      9      14.3519      0.00000
     10      15.8734      0.00000
     11      16.5298      0.00000
     12      17.2602      0.00000
     13      18.0591      0.00000
     14      20.5261      0.00000
     15      22.9684      0.00000
     16      24.4992      0.00000
     17      25.7651      0.00000
     18      27.1829      0.00000
     19      28.0615      0.00000
     20      28.5069      0.00000
     21      30.3394      0.00000
     22      30.3745      0.00000
     23      32.5748      0.00000
     24      32.6737      0.00000

 k-point   100 :       0.1818    0.4545    0.0909
  band No.  band energies     occupation 
      1      -4.3353      2.00000
      2      -0.0177      2.00000
      3       2.9983      2.00000
      4       4.1384      2.00000
      5       8.2824      0.00000
      6       8.9195      0.00000
      7      10.3467      0.00000
      8      11.2937      0.00000
      9      14.2662      0.00000
     10      15.3239      0.00000
     11      17.0630      0.00000
     12      17.4471      0.00000
     13      19.8111      0.00000
     14      20.8321      0.00000
     15      22.3503      0.00000
     16      23.2133      0.00000
     17      24.7174      0.00000
     18      26.6447      0.00000
     19      27.9238      0.00000
     20      29.1009      0.00000
     21      29.8975      0.00000
     22      30.2819      0.00000
     23      32.5501      0.00000
     24      32.9505      0.00000

 k-point   101 :       0.2727    0.4545    0.0909
  band No.  band energies     occupation 
      1      -4.1983      2.00000
      2       0.2513      2.00000
      3       2.5585      2.00000
      4       3.4986      2.00000
      5       7.7625      0.00000
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      8      11.9330      0.00000
      9      14.9426      0.00000
     10      16.2021      0.00000
     11      17.3127      0.00000
     12      18.0320      0.00000
     13      19.7486      0.00000
     14      20.2684      0.00000
     15      21.9069      0.00000
     16      23.5251      0.00000
     17      24.3784      0.00000
     18      25.6127      0.00000
     19      26.9440      0.00000
     20      28.7706      0.00000
     21      29.9491      0.00000
     22      30.8048      0.00000
     23      31.4605      0.00000
     24      32.9198      0.00000

 k-point   102 :       0.3636    0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.8774      2.00000
      2      -0.0359      2.00000
      3       2.6483      2.00000
      4       3.0350      2.00000
      5       7.0454      0.00000
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      7      11.9128      0.00000
      8      13.3067      0.00000
      9      15.6418      0.00000
     10      16.7737      0.00000
     11      17.2978      0.00000
     12      18.7491      0.00000
     13      19.5982      0.00000
     14      20.2959      0.00000
     15      21.6949      0.00000
     16      22.2890      0.00000
     17      23.9065      0.00000
     18      24.9505      0.00000
     19      27.7361      0.00000
     20      28.0298      0.00000
     21      29.4529      0.00000
     22      30.0998      0.00000
     23      31.6318      0.00000
     24      32.6630      0.00000

 k-point   103 :      -0.4545    0.4545    0.0909
  band No.  band energies     occupation 
      1      -2.7468      2.00000
      2      -1.3964      2.00000
      3       2.4654      2.00000
      4       2.5695      2.00000
      5       6.9807      0.00000
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      8      14.7362      0.00000
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     10      16.8545      0.00000
     11      17.5672      0.00000
     12      19.0387      0.00000
     13      19.1159      0.00000
     14      20.9556      0.00000
     15      22.1735      0.00000
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     17      24.4580      0.00000
     18      25.4259      0.00000
     19      26.2335      0.00000
     20      26.3485      0.00000
     21      28.5985      0.00000
     22      28.9111      0.00000
     23      29.1719      0.00000
     24      30.4649      0.00000

 k-point   104 :      -0.3636    0.4545    0.0909
  band No.  band energies     occupation 
      1      -2.2363      2.00000
      2      -1.8550      2.00000
      3       1.8168      2.00000
      4       2.6522      2.00000
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     10      15.8723      0.00000
     11      18.4618      0.00000
     12      19.2566      0.00000
     13      20.9413      0.00000
     14      21.6463      0.00000
     15      22.1785      0.00000
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     17      24.4667      0.00000
     18      25.2737      0.00000
     19      26.4844      0.00000
     20      27.0829      0.00000
     21      28.4401      0.00000
     22      28.5276      0.00000
     23      29.5387      0.00000
     24      30.1294      0.00000

 k-point   105 :      -0.2727    0.4545    0.0909
  band No.  band energies     occupation 
      1      -2.7265      2.00000
      2      -1.3586      2.00000
      3       1.5072      2.00000
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      9      13.6077      0.00000
     10      15.6414      0.00000
     11      18.5249      0.00000
     12      19.7604      0.00000
     13      21.1186      0.00000
     14      21.5878      0.00000
     15      22.7508      0.00000
     16      23.5389      0.00000
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     18      24.7572      0.00000
     19      26.6547      0.00000
     20      27.5556      0.00000
     21      27.9754      0.00000
     22      29.7928      0.00000
     23      30.3452      0.00000
     24      32.4509      0.00000

 k-point   106 :      -0.1818    0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.2601      2.00000
      2      -1.0876      2.00000
      3       1.9262      2.00000
      4       3.4463      2.00000
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     10      15.5277      0.00000
     11      17.6454      0.00000
     12      18.5092      0.00000
     13      21.2252      0.00000
     14      21.5008      0.00000
     15      22.8524      0.00000
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     17      24.9077      0.00000
     18      25.7388      0.00000
     19      26.4416      0.00000
     20      27.4762      0.00000
     21      29.8308      0.00000
     22      30.8940      0.00000
     23      31.1050      0.00000
     24      31.4247      0.00000

 k-point   107 :      -0.0909    0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.7231      2.00000
      2      -0.9828      2.00000
      3       2.8792      2.00000
      4       3.9353      2.00000
      5       8.1865      0.00000
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      9      14.2597      0.00000
     10      15.3977      0.00000
     11      16.6622      0.00000
     12      18.0069      0.00000
     13      18.9219      0.00000
     14      20.9346      0.00000
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     16      25.0145      0.00000
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     18      26.1170      0.00000
     19      27.3628      0.00000
     20      27.6657      0.00000
     21      29.7607      0.00000
     22      31.4685      0.00000
     23      31.9508      0.00000
     24      32.3063      0.00000

 k-point   108 :       0.0000   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.8048      2.00000
      2      -1.1997      2.00000
      3       3.6834      2.00000
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      5       7.6052      0.00000
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     10      15.1711      0.00000
     11      16.4847      0.00000
     12      17.8323      0.00000
     13      18.2341      0.00000
     14      19.0846      0.00000
     15      24.3665      0.00000
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     18      26.7946      0.00000
     19      27.3010      0.00000
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     21      30.6903      0.00000
     22      31.1577      0.00000
     23      31.4762      0.00000
     24      32.8623      0.00000

 k-point   109 :       0.1818   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.7230      2.00000
      2      -0.9913      2.00000
      3       2.9026      2.00000
      4       3.9232      2.00000
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     10      15.4756      0.00000
     11      16.7421      0.00000
     12      18.1698      0.00000
     13      18.9162      0.00000
     14      20.7123      0.00000
     15      23.2469      0.00000
     16      25.0335      0.00000
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     18      26.1281      0.00000
     19      27.4549      0.00000
     20      27.6345      0.00000
     21      29.7767      0.00000
     22      31.4256      0.00000
     23      31.9113      0.00000
     24      32.1928      0.00000

 k-point   110 :       0.2727   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.5284      2.00000
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      3       2.1796      2.00000
      4       3.3380      2.00000
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     10      16.3033      0.00000
     11      17.3147      0.00000
     12      18.5328      0.00000
     13      19.2046      0.00000
     14      21.9325      0.00000
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     18      25.7171      0.00000
     19      26.3996      0.00000
     20      28.3092      0.00000
     21      28.7732      0.00000
     22      29.9780      0.00000
     23      31.6061      0.00000
     24      33.0364      0.00000

 k-point   111 :       0.3636   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.1999      2.00000
      2      -0.8580      2.00000
      3       2.0348      2.00000
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     10      16.7829      0.00000
     11      17.6713      0.00000
     12      19.2417      0.00000
     13      19.9439      0.00000
     14      20.5927      0.00000
     15      22.5262      0.00000
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     18      25.6721      0.00000
     19      25.8954      0.00000
     20      27.4885      0.00000
     21      28.2391      0.00000
     22      29.1776      0.00000
     23      30.4886      0.00000
     24      32.2919      0.00000

 k-point   112 :       0.4545   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -2.7276      2.00000
      2      -1.4184      2.00000
      3       2.4610      2.00000
      4       2.5818      2.00000
      5       6.9796      0.00000
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     10      16.8537      0.00000
     11      17.5649      0.00000
     12      19.0521      0.00000
     13      19.2297      0.00000
     14      20.8364      0.00000
     15      22.0759      0.00000
     16      23.4540      0.00000
     17      24.5401      0.00000
     18      25.5671      0.00000
     19      26.2695      0.00000
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     21      28.4754      0.00000
     22      28.8226      0.00000
     23      29.1296      0.00000
     24      30.4605      0.00000

 k-point   113 :      -0.3636   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -2.7082      2.00000
      2      -1.4405      2.00000
      3       2.4572      2.00000
      4       2.5930      2.00000
      5       6.9790      0.00000
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     10      16.8558      0.00000
     11      17.5558      0.00000
     12      19.0493      0.00000
     13      19.3465      0.00000
     14      20.7193      0.00000
     15      21.9983      0.00000
     16      23.4049      0.00000
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     18      25.6827      0.00000
     19      26.3794      0.00000
     20      26.5051      0.00000
     21      28.3645      0.00000
     22      28.7129      0.00000
     23      29.0994      0.00000
     24      30.4577      0.00000

 k-point   114 :      -0.2727   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.1836      2.00000
      2      -0.8756      2.00000
      3       2.0223      2.00000
      4       2.8675      2.00000
      5       7.3755      0.00000
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     10      16.6511      0.00000
     11      17.5587      0.00000
     12      19.4110      0.00000
     13      20.0157      0.00000
     14      20.6027      0.00000
     15      22.4763      0.00000
     16      23.0590      0.00000
     17      24.9327      0.00000
     18      25.7513      0.00000
     19      25.9079      0.00000
     20      27.6103      0.00000
     21      28.3084      0.00000
     22      29.1967      0.00000
     23      30.3068      0.00000
     24      32.2320      0.00000

 k-point   115 :      -0.1818   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.5159      2.00000
      2      -0.7562      2.00000
      3       2.1607      2.00000
      4       3.3626      2.00000
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     10      16.1585      0.00000
     11      17.2262      0.00000
     12      18.4877      0.00000
     13      19.4081      0.00000
     14      21.9056      0.00000
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     16      24.0046      0.00000
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     18      25.6597      0.00000
     19      26.3519      0.00000
     20      28.3196      0.00000
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     22      30.1891      0.00000
     23      31.5906      0.00000
     24      32.9855      0.00000

 k-point   116 :      -0.0909   -0.4545    0.0909
  band No.  band energies     occupation 
      1      -3.7149      2.00000
      2      -0.9950      2.00000
      3       2.8895      2.00000
      4       3.9379      2.00000
      5       8.1892      0.00000
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     10      15.3963      0.00000
     11      16.6789      0.00000
     12      18.0389      0.00000
     13      19.1165      0.00000
     14      20.7231      0.00000
     15      23.2169      0.00000
     16      25.0214      0.00000
     17      25.7023      0.00000
     18      26.1305      0.00000
     19      27.3894      0.00000
     20      27.6145      0.00000
     21      29.7663      0.00000
     22      31.4417      0.00000
     23      31.9421      0.00000
     24      32.3435      0.00000

 k-point   117 :       0.0000   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -4.2834      2.00000
      2      -0.4612      2.00000
      3       3.6599      2.00000
      4       4.5060      2.00000
      5       7.6993      0.00000
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     10      14.7416      0.00000
     11      16.8639      0.00000
     12      17.5476      0.00000
     13      19.8250      0.00000
     14      20.0265      0.00000
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     17      25.3919      0.00000
     18      28.2790      0.00000
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     20      28.5030      0.00000
     21      29.6620      0.00000
     22      30.7215      0.00000
     23      32.6016      0.00000
     24      33.3016      0.00000

 k-point   118 :       0.2727   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.2646      2.00000
      2      -1.0911      2.00000
      3       1.9478      2.00000
      4       3.4288      2.00000
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     10      15.6430      0.00000
     11      17.6955      0.00000
     12      18.6305      0.00000
     13      21.0234      0.00000
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     20      27.4627      0.00000
     21      29.6521      0.00000
     22      30.8939      0.00000
     23      31.0415      0.00000
     24      31.3980      0.00000

 k-point   119 :       0.3636   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -2.7355      2.00000
      2      -1.3522      2.00000
      3       1.5175      2.00000
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     10      15.7482      0.00000
     11      18.6958      0.00000
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     14      21.4883      0.00000
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     16      23.6519      0.00000
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     20      27.4890      0.00000
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     22      29.8941      0.00000
     23      30.2954      0.00000
     24      32.5054      0.00000

 k-point   120 :       0.4545   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -2.2342      2.00000
      2      -1.8571      2.00000
      3       1.8170      2.00000
      4       2.6524      2.00000
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      9      15.2238      0.00000
     10      15.8840      0.00000
     11      18.4527      0.00000
     12      19.2741      0.00000
     13      20.9657      0.00000
     14      21.6204      0.00000
     15      22.1618      0.00000
     16      22.6119      0.00000
     17      24.4567      0.00000
     18      25.2916      0.00000
     19      26.4841      0.00000
     20      27.0944      0.00000
     21      28.4419      0.00000
     22      28.5215      0.00000
     23      29.5437      0.00000
     24      30.1165      0.00000

 k-point   121 :      -0.2727   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.8618      2.00000
      2      -0.0575      2.00000
      3       2.6543      2.00000
      4       3.0484      2.00000
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     10      16.8967      0.00000
     11      17.4177      0.00000
     12      18.7409      0.00000
     13      19.6156      0.00000
     14      20.2467      0.00000
     15      21.7236      0.00000
     16      22.2355      0.00000
     17      24.0225      0.00000
     18      24.8770      0.00000
     19      27.7199      0.00000
     20      28.1634      0.00000
     21      29.5056      0.00000
     22      30.0837      0.00000
     23      31.5662      0.00000
     24      32.5016      0.00000

 k-point   122 :      -0.1818   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -4.1852      2.00000
      2       0.2369      2.00000
      3       2.5548      2.00000
      4       3.5185      2.00000
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     10      16.3291      0.00000
     11      17.4661      0.00000
     12      18.0644      0.00000
     13      19.6563      0.00000
     14      20.2639      0.00000
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     16      23.6056      0.00000
     17      24.4535      0.00000
     18      25.5430      0.00000
     19      26.8394      0.00000
     20      28.7836      0.00000
     21      29.9769      0.00000
     22      30.9550      0.00000
     23      31.5234      0.00000
     24      32.8373      0.00000

 k-point   123 :      -0.0909   -0.3636    0.0909
  band No.  band energies     occupation 
      1      -4.3248      2.00000
      2      -0.0280      2.00000
      3       3.0035      2.00000
      4       4.1468      2.00000
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     10      15.3995      0.00000
     11      17.2451      0.00000
     12      17.5575      0.00000
     13      19.6795      0.00000
     14      20.8116      0.00000
     15      22.3407      0.00000
     16      23.2175      0.00000
     17      24.8113      0.00000
     18      26.7282      0.00000
     19      27.7895      0.00000
     20      29.1132      0.00000
     21      29.8932      0.00000
     22      30.2643      0.00000
     23      32.5712      0.00000
     24      33.0894      0.00000

 k-point   124 :       0.0000   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.9589      2.00000
      2       0.8525      2.00000
      3       3.7935      2.00000
      4       4.8293      2.00000
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     10      14.9133      0.00000
     11      15.2004      0.00000
     12      18.3761      0.00000
     13      19.7136      0.00000
     14      21.4753      0.00000
     15      21.5196      0.00000
     16      23.0520      0.00000
     17      23.8400      0.00000
     18      27.1161      0.00000
     19      28.1967      0.00000
     20      28.5936      0.00000
     21      31.3805      0.00000
     22      31.6541      0.00000
     23      32.4325      0.00000
     24      34.7115      0.00000

 k-point   125 :       0.2727   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.7726      2.00000
      2      -0.4031      2.00000
      3       1.9336      2.00000
      4       3.7274      2.00000
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     10      14.2881      0.00000
     11      17.8726      0.00000
     12      19.4964      0.00000
     13      20.1898      0.00000
     14      20.6462      0.00000
     15      22.8930      0.00000
     16      23.2033      0.00000
     17      24.2507      0.00000
     18      26.5556      0.00000
     19      27.4300      0.00000
     20      27.9514      0.00000
     21      29.5321      0.00000
     22      30.3694      0.00000
     23      31.6501      0.00000
     24      32.4223      0.00000

 k-point   126 :       0.3636   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.1312      2.00000
      2      -0.9395      2.00000
      3       1.4070      2.00000
      4       3.2908      2.00000
      5       7.9648      0.00000
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     10      14.3210      0.00000
     11      19.6639      0.00000
     12      19.9585      0.00000
     13      20.2099      0.00000
     14      21.9453      0.00000
     15      22.0475      0.00000
     16      23.1226      0.00000
     17      24.4792      0.00000
     18      25.1905      0.00000
     19      26.9014      0.00000
     20      27.8339      0.00000
     21      28.6046      0.00000
     22      30.2283      0.00000
     23      31.0529      0.00000
     24      32.6441      0.00000

 k-point   127 :       0.4545   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -2.7682      2.00000
      2      -1.3164      2.00000
      3       1.5011      2.00000
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     10      15.5456      0.00000
     11      18.4577      0.00000
     12      19.9033      0.00000
     13      21.1557      0.00000
     14      21.5091      0.00000
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     16      23.6053      0.00000
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     19      26.6142      0.00000
     20      27.5156      0.00000
     21      28.0111      0.00000
     22      29.8960      0.00000
     23      30.1097      0.00000
     24      32.7288      0.00000

 k-point   128 :      -0.4545   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.2194      2.00000
      2      -0.8339      2.00000
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     10      16.6126      0.00000
     11      17.4547      0.00000
     12      19.3290      0.00000
     13      20.1431      0.00000
     14      20.6110      0.00000
     15      22.5295      0.00000
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     20      27.6348      0.00000
     21      28.2430      0.00000
     22      29.1537      0.00000
     23      30.3685      0.00000
     24      32.5256      0.00000

 k-point   129 :      -0.1818   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.8005      2.00000
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      3       3.1310      2.00000
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     10      15.5832      0.00000
     11      17.0249      0.00000
     12      18.0126      0.00000
     13      19.4039      0.00000
     14      20.8224      0.00000
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     22      31.4156      0.00000
     23      32.7033      0.00000
     24      34.3145      0.00000

 k-point   130 :      -0.0909   -0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.9799      2.00000
      2       1.2960      2.00000
      3       3.2753      2.00000
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     10      15.4807      0.00000
     11      15.9222      0.00000
     12      17.8555      0.00000
     13      19.4610      0.00000
     14      20.9155      0.00000
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     20      28.2827      0.00000
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     22      31.7590      0.00000
     23      33.2760      0.00000
     24      34.4894      0.00000

 k-point   131 :       0.0000   -0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.5274      2.00000
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      3       4.1016      2.00000
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     10      13.8045      0.00000
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     12      16.8894      0.00000
     13      18.6660      0.00000
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     21      31.7797      0.00000
     22      31.8488      0.00000
     23      34.1157      0.00000
     24      35.1247      0.00000

 k-point   132 :       0.2727   -0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.4440      2.00000
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     10      15.9781      0.00000
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     12      18.0277      0.00000
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     14      21.3086      0.00000
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     22      30.3993      0.00000
     23      31.9406      0.00000
     24      33.3009      0.00000

 k-point   133 :       0.3636   -0.1818    0.0909
  band No.  band energies     occupation 
      1      -3.7910      2.00000
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      3       1.9349      2.00000
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     12      19.5209      0.00000
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     22      30.6427      0.00000
     23      31.7027      0.00000
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 k-point   134 :       0.4545   -0.1818    0.0909
  band No.  band energies     occupation 
      1      -3.3098      2.00000
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      3       1.9357      2.00000
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     10      15.4474      0.00000
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     12      18.4644      0.00000
     13      21.1207      0.00000
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     21      29.9929      0.00000
     22      30.8260      0.00000
     23      30.9152      0.00000
     24      31.5380      0.00000

 k-point   135 :      -0.4545   -0.1818    0.0909
  band No.  band energies     occupation 
      1      -3.5653      2.00000
      2      -0.7172      2.00000
      3       2.1557      2.00000
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     10      16.1382      0.00000
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     12      18.4733      0.00000
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     14      21.8055      0.00000
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     22      30.3279      0.00000
     23      31.6697      0.00000
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 k-point   136 :      -0.3636   -0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.2133      2.00000
      2       0.2624      2.00000
      3       2.5391      2.00000
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     10      16.2588      0.00000
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     12      18.0453      0.00000
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     14      20.2220      0.00000
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     22      30.9832      0.00000
     23      31.5099      0.00000
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 k-point   137 :      -0.0909   -0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.4906      2.00000
      2       2.5992      2.00000
      3       3.8419      2.00000
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     11      15.7706      0.00000
     12      17.0456      0.00000
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     14      20.1600      0.00000
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     21      31.0954      0.00000
     22      32.7818      0.00000
     23      33.9340      0.00000
     24      35.2228      0.00000

 k-point   138 :       0.0000   -0.0909    0.0909
  band No.  band energies     occupation 
      1      -5.9129      2.00000
      2       3.8370      2.00000
      3       4.6673      2.00000
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     10      13.1869      0.00000
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     22      31.6515      0.00000
     23      33.0055      0.00000
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 k-point   139 :       0.2727   -0.0909    0.0909
  band No.  band energies     occupation 
      1      -4.9998      2.00000
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      3       3.2735      2.00000
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     10      15.4120      0.00000
     11      15.9484      0.00000
     12      17.7561      0.00000
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     22      31.5518      0.00000
     23      33.2789      0.00000
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 k-point   140 :       0.3636   -0.0909    0.0909
  band No.  band energies     occupation 
      1      -4.3626      2.00000
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     10      15.4115      0.00000
     11      17.1667      0.00000
     12      17.4425      0.00000
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     22      30.1925      0.00000
     23      32.6073      0.00000
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 k-point   141 :       0.4545   -0.0909    0.0909
  band No.  band energies     occupation 
      1      -3.7745      2.00000
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     10      15.3700      0.00000
     11      16.6261      0.00000
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     22      31.4261      0.00000
     23      31.8149      0.00000
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 k-point   142 :       0.0000    0.1818    0.1818
  band No.  band energies     occupation 
      1      -5.6340      2.00000
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     10      13.9564      0.00000
     11      15.5501      0.00000
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     22      32.1826      0.00000
     23      32.7686      0.00000
     24      36.5677      0.00000

 k-point   143 :       0.3636    0.1818    0.1818
  band No.  band energies     occupation 
      1      -5.1118      2.00000
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      3       2.9699      2.00000
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     10      15.3723      0.00000
     11      16.0944      0.00000
     12      17.2045      0.00000
     13      19.1390      0.00000
     14      20.3647      0.00000
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     19      27.0306      0.00000
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     21      31.6954      0.00000
     22      32.1358      0.00000
     23      33.2518      0.00000
     24      34.3907      0.00000

 k-point   144 :       0.4545    0.1818    0.1818
  band No.  band energies     occupation 
      1      -4.5157      2.00000
      2       0.4085      2.00000
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     10      15.5448      0.00000
     11      17.2057      0.00000
     12      17.5443      0.00000
     13      19.3516      0.00000
     14      21.3528      0.00000
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     17      24.7866      0.00000
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     19      27.2697      0.00000
     20      29.0268      0.00000
     21      29.8429      0.00000
     22      31.1302      0.00000
     23      32.7485      0.00000
     24      33.5141      0.00000

 k-point   145 :      -0.4545    0.1818    0.1818
  band No.  band energies     occupation 
      1      -3.8687      2.00000
      2      -0.6821      2.00000
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      4       4.1802      2.00000
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     10      14.0744      0.00000
     11      16.8922      0.00000
     12      19.1343      0.00000
     13      20.2725      0.00000
     14      20.4681      0.00000
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     16      24.1466      0.00000
     17      25.2809      0.00000
     18      26.6486      0.00000
     19      27.5620      0.00000
     20      27.7840      0.00000
     21      29.5672      0.00000
     22      31.3054      0.00000
     23      32.3780      0.00000
     24      32.4305      0.00000

 k-point   146 :      -0.3636    0.1818    0.1818
  band No.  band energies     occupation 
      1      -3.5892      2.00000
      2      -1.0909      2.00000
      3       2.5898      2.00000
      4       3.9137      2.00000
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     10      15.1192      0.00000
     11      17.0377      0.00000
     12      18.3131      0.00000
     13      18.9826      0.00000
     14      20.9666      0.00000
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     17      25.0256      0.00000
     18      26.2533      0.00000
     19      26.4754      0.00000
     20      27.1469      0.00000
     21      29.9832      0.00000
     22      31.3194      0.00000
     23      31.9759      0.00000
     24      32.1269      0.00000

 k-point   147 :      -0.2727    0.1818    0.1818
  band No.  band energies     occupation 
      1      -4.0418      2.00000
      2      -0.4189      2.00000
      3       2.9242      2.00000
      4       3.7904      2.00000
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     10      16.4288      0.00000
     11      17.0790      0.00000
     12      17.1987      0.00000
     13      18.2359      0.00000
     14      21.5144      0.00000
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     17      24.8820      0.00000
     18      25.9492      0.00000
     19      26.7791      0.00000
     20      28.5785      0.00000
     21      29.4074      0.00000
     22      31.1010      0.00000
     23      32.3414      0.00000
     24      32.9370      0.00000

 k-point   148 :      -0.1818    0.1818    0.1818
  band No.  band energies     occupation 
      1      -4.6984      2.00000
      2       0.7860      2.00000
      3       3.3896      2.00000
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      5       7.5258      0.00000
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     10      15.2168      0.00000
     11      16.0819      0.00000
     12      18.7821      0.00000
     13      18.9330      0.00000
     14      20.5721      0.00000
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     16      22.7586      0.00000
     17      24.8871      0.00000
     18      25.6370      0.00000
     19      27.2627      0.00000
     20      29.3014      0.00000
     21      30.0698      0.00000
     22      31.3663      0.00000
     23      32.7844      0.00000
     24      34.0965      0.00000

 k-point   149 :      -0.0909    0.1818    0.1818
  band No.  band energies     occupation 
      1      -5.2548      2.00000
      2       2.1399      2.00000
      3       3.8926      2.00000
      4       4.0205      2.00000
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     10      14.2866      0.00000
     11      16.2965      0.00000
     12      17.7207      0.00000
     13      18.6679      0.00000
     14      19.8990      0.00000
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     17      25.3818      0.00000
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     20      28.9895      0.00000
     21      31.5272      0.00000
     22      32.8418      0.00000
     23      32.9181      0.00000
     24      34.6816      0.00000

 k-point   150 :       0.0000    0.2727    0.1818
  band No.  band energies     occupation 
      1      -5.2525      2.00000
      2       2.1744      2.00000
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     10      14.2606      0.00000
     11      16.3186      0.00000
     12      17.7214      0.00000
     13      18.6524      0.00000
     14      19.9498      0.00000
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     22      32.3612      0.00000
     23      33.1456      0.00000
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 k-point   151 :       0.4545    0.2727    0.1818
  band No.  band energies     occupation 
      1      -4.4671      2.00000
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     14      21.2026      0.00000
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     22      30.4675      0.00000
     23      31.8707      0.00000
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 k-point   152 :      -0.4545    0.2727    0.1818
  band No.  band energies     occupation 
      1      -3.8152      2.00000
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     22      30.4650      0.00000
     23      31.6296      0.00000
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 k-point   153 :      -0.3636    0.2727    0.1818
  band No.  band energies     occupation 
      1      -3.3249      2.00000
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     10      15.6006      0.00000
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     13      21.0697      0.00000
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     22      30.7474      0.00000
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 k-point   154 :      -0.2727    0.2727    0.1818
  band No.  band energies     occupation 
      1      -3.5648      2.00000
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     10      16.2408      0.00000
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     22      30.2004      0.00000
     23      31.6613      0.00000
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 k-point   155 :      -0.1818    0.2727    0.1818
  band No.  band energies     occupation 
      1      -4.2109      2.00000
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     22      30.9413      0.00000
     23      31.4644      0.00000
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 k-point   156 :      -0.0909    0.2727    0.1818
  band No.  band energies     occupation 
      1      -4.8124      2.00000
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     22      31.2664      0.00000
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 k-point   157 :       0.0000    0.3636    0.1818
  band No.  band energies     occupation 
      1      -4.6878      2.00000
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     22      31.3859      0.00000
     23      32.3498      0.00000
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 k-point   158 :      -0.4545    0.3636    0.1818
  band No.  band energies     occupation 
      1      -3.6043      2.00000
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     21      28.7817      0.00000
     22      28.9699      0.00000
     23      32.1253      0.00000
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 k-point   159 :      -0.3636    0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.9911      2.00000
      2      -1.0785      2.00000
      3       1.6365      2.00000
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     10      16.2247      0.00000
     11      18.0547      0.00000
     12      19.5065      0.00000
     13      20.9018      0.00000
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     22      29.8079      0.00000
     23      31.0456      0.00000
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 k-point   160 :      -0.2727    0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.9704      2.00000
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      3       1.6405      2.00000
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     10      16.1744      0.00000
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     22      29.9055      0.00000
     23      31.0477      0.00000
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 k-point   161 :      -0.1818    0.3636    0.1818
  band No.  band energies     occupation 
      1      -3.5744      2.00000
      2      -0.4227      2.00000
      3       1.9079      2.00000
      4       3.0579      2.00000
      5       8.6732      0.00000
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     10      15.0439      0.00000
     11      19.0546      0.00000
     12      19.3648      0.00000
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     14      20.1065      0.00000
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     18      26.0363      0.00000
     19      26.9644      0.00000
     20      27.0222      0.00000
     21      28.8498      0.00000
     22      29.0003      0.00000
     23      32.0680      0.00000
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 k-point   162 :      -0.0909    0.3636    0.1818
  band No.  band energies     occupation 
      1      -4.2014      2.00000
      2       0.2696      2.00000
      3       2.5349      2.00000
      4       3.4953      2.00000
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     10      16.2187      0.00000
     11      17.3218      0.00000
     12      18.0525      0.00000
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     14      20.2556      0.00000
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     19      26.8188      0.00000
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     21      29.9278      0.00000
     22      30.8494      0.00000
     23      31.4794      0.00000
     24      32.8498      0.00000

 k-point   163 :       0.0000    0.4545    0.1818
  band No.  band energies     occupation 
      1      -4.0120      2.00000
      2      -0.3925      2.00000
      3       2.8857      2.00000
      4       3.7145      2.00000
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     10      16.3561      0.00000
     11      16.9620      0.00000
     12      17.1810      0.00000
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     14      21.6625      0.00000
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     18      26.0098      0.00000
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     22      31.2047      0.00000
     23      32.0588      0.00000
     24      32.8095      0.00000

 k-point   164 :      -0.3636    0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.5835      2.00000
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      3       1.8653      2.00000
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     22      29.1312      0.00000
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 k-point   165 :      -0.2727    0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.3548      2.00000
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      3       1.5875      2.00000
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     10      16.2454      0.00000
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     22      29.6947      0.00000
     23      31.9411      0.00000
     24      32.4036      0.00000

 k-point   166 :      -0.1818    0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.9354      2.00000
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      3       1.6234      2.00000
      4       2.7405      2.00000
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     10      16.1655      0.00000
     11      17.9948      0.00000
     12      19.5132      0.00000
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     14      21.7680      0.00000
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     20      27.0031      0.00000
     21      28.2727      0.00000
     22      29.9685      0.00000
     23      31.0090      0.00000
     24      32.7612      0.00000

 k-point   167 :      -0.0909    0.4545    0.1818
  band No.  band energies     occupation 
      1      -3.5299      2.00000
      2      -0.7281      2.00000
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     10      16.2054      0.00000
     11      17.2110      0.00000
     12      18.4944      0.00000
     13      19.2219      0.00000
     14      21.9238      0.00000
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     21      28.7832      0.00000
     22      30.1006      0.00000
     23      31.6142      0.00000
     24      33.0201      0.00000

 k-point   168 :       0.0000   -0.4545    0.1818
  band No.  band energies     occupation 
      1      -3.5236      2.00000
      2      -1.1084      2.00000
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     10      15.0540      0.00000
     11      17.0279      0.00000
     12      18.2613      0.00000
     13      18.9032      0.00000
     14      21.3218      0.00000
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     18      26.2757      0.00000
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     20      27.2528      0.00000
     21      30.1082      0.00000
     22      31.4638      0.00000
     23      31.9124      0.00000
     24      32.0532      0.00000

 k-point   169 :       0.3636   -0.4545    0.1818
  band No.  band energies     occupation 
      1      -3.5738      2.00000
      2      -0.4225      2.00000
      3       1.9071      2.00000
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     10      15.0492      0.00000
     11      19.0505      0.00000
     12      19.3367      0.00000
     13      19.7124      0.00000
     14      20.1204      0.00000
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     17      25.1831      0.00000
     18      26.0126      0.00000
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     20      27.0567      0.00000
     21      28.8508      0.00000
     22      29.0077      0.00000
     23      32.0731      0.00000
     24      33.3038      0.00000

 k-point   170 :      -0.2727   -0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.5104      2.00000
      2      -1.5006      2.00000
      3       1.8551      2.00000
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     10      16.5712      0.00000
     11      17.9019      0.00000
     12      19.2539      0.00000
     13      21.0877      0.00000
     14      21.9492      0.00000
     15      22.4119      0.00000
     16      23.5069      0.00000
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     18      25.4238      0.00000
     19      26.1200      0.00000
     20      26.4938      0.00000
     21      28.3895      0.00000
     22      29.2347      0.00000
     23      30.0648      0.00000
     24      31.6568      0.00000

 k-point   171 :      -0.1818   -0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.9130      2.00000
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     10      16.1157      0.00000
     11      18.0360      0.00000
     12      19.5124      0.00000
     13      20.9580      0.00000
     14      21.9101      0.00000
     15      22.4447      0.00000
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     17      24.3324      0.00000
     18      25.3971      0.00000
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     20      27.0173      0.00000
     21      28.2683      0.00000
     22      30.0552      0.00000
     23      31.0215      0.00000
     24      32.6268      0.00000

 k-point   172 :      -0.0909   -0.4545    0.1818
  band No.  band energies     occupation 
      1      -3.2496      2.00000
      2      -1.0931      2.00000
      3       1.9312      2.00000
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     10      15.4929      0.00000
     11      17.6940      0.00000
     12      18.5290      0.00000
     13      21.0557      0.00000
     14      21.6876      0.00000
     15      22.8002      0.00000
     16      23.7734      0.00000
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     18      25.8535      0.00000
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     20      27.3558      0.00000
     21      29.8159      0.00000
     22      30.9448      0.00000
     23      31.0521      0.00000
     24      31.4642      0.00000

 k-point   173 :       0.0000   -0.3636    0.1818
  band No.  band energies     occupation 
      1      -3.7993      2.00000
      2      -0.7138      2.00000
      3       2.4213      2.00000
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     10      14.3370      0.00000
     11      16.9420      0.00000
     12      19.4379      0.00000
     13      20.2386      0.00000
     14      20.4625      0.00000
     15      21.9223      0.00000
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     21      29.6501      0.00000
     22      31.4913      0.00000
     23      32.3259      0.00000
     24      32.3670      0.00000

 k-point   174 :       0.3636   -0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.9399      2.00000
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     10      16.2609      0.00000
     11      18.1558      0.00000
     12      19.4070      0.00000
     13      20.8767      0.00000
     14      21.7601      0.00000
     15      22.4486      0.00000
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     21      28.2291      0.00000
     22      29.9644      0.00000
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 k-point   175 :       0.4545   -0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.5471      2.00000
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     22      29.2074      0.00000
     23      30.0349      0.00000
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 k-point   176 :      -0.1818   -0.3636    0.1818
  band No.  band energies     occupation 
      1      -3.5430      2.00000
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     10      14.9782      0.00000
     11      19.0549      0.00000
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     22      29.0284      0.00000
     23      32.0204      0.00000
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 k-point   177 :      -0.0909   -0.3636    0.1818
  band No.  band energies     occupation 
      1      -3.7481      2.00000
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     10      14.4408      0.00000
     11      17.9439      0.00000
     12      19.6692      0.00000
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     22      30.5378      0.00000
     23      31.7191      0.00000
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 k-point   178 :       0.0000   -0.2727    0.1818
  band No.  band energies     occupation 
      1      -4.4670      2.00000
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     10      15.7315      0.00000
     11      17.4594      0.00000
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     22      31.0688      0.00000
     23      32.6107      0.00000
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 k-point   179 :       0.4545   -0.2727    0.1818
  band No.  band energies     occupation 
      1      -2.3525      2.00000
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     12      19.4044      0.00000
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     22      29.6889      0.00000
     23      32.0742      0.00000
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 k-point   180 :      -0.0909   -0.2727    0.1818
  band No.  band energies     occupation 
      1      -4.4207      2.00000
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     23      31.9819      0.00000
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 k-point   181 :       0.0000   -0.1818    0.1818
  band No.  band energies     occupation 
      1      -5.0809      2.00000
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     10      15.5771      0.00000
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     22      31.8143      0.00000
     23      33.3052      0.00000
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 k-point   182 :       0.4545   -0.1818    0.1818
  band No.  band energies     occupation 
      1      -2.9643      2.00000
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     11      17.9336      0.00000
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     22      29.9124      0.00000
     23      31.0765      0.00000
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 k-point   183 :       0.0000    0.2727    0.2727
  band No.  band energies     occupation 
      1      -4.9380      2.00000
      2       1.6930      2.00000
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     10      14.7430      0.00000
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     14      19.5847      0.00000
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     20      30.7552      0.00000
     21      31.3016      0.00000
     22      32.1461      0.00000
     23      32.5644      0.00000
     24      34.1182      0.00000

 k-point   184 :      -0.4545    0.2727    0.2727
  band No.  band energies     occupation 
      1      -3.8971      2.00000
      2      -0.1963      2.00000
      3       1.6776      2.00000
      4       4.1210      2.00000
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     10      14.0733      0.00000
     11      18.5347      0.00000
     12      19.2081      0.00000
     13      19.5467      0.00000
     14      22.1947      0.00000
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     16      22.8554      0.00000
     17      23.5614      0.00000
     18      26.1443      0.00000
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     21      29.8808      0.00000
     22      30.9764      0.00000
     23      31.3424      0.00000
     24      31.5579      0.00000

 k-point   185 :      -0.3636    0.2727    0.2727
  band No.  band energies     occupation 
      1      -3.2845      2.00000
      2      -0.9394      2.00000
      3       1.5257      2.00000
      4       3.7337      2.00000
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     10      13.4364      0.00000
     11      18.5793      0.00000
     12      20.6108      0.00000
     13      20.6339      0.00000
     14      21.3608      0.00000
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     16      23.2322      0.00000
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     18      25.2439      0.00000
     19      27.3510      0.00000
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     21      29.6562      0.00000
     22      30.2486      0.00000
     23      31.1001      0.00000
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 k-point   186 :      -0.2727    0.2727    0.2727
  band No.  band energies     occupation 
      1      -3.2133      2.00000
      2      -1.0377      2.00000
      3       1.8072      2.00000
      4       3.4701      2.00000
      5       7.1466      0.00000
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     10      15.1566      0.00000
     11      18.6332      0.00000
     12      18.6658      0.00000
     13      19.1986      0.00000
     14      22.9814      0.00000
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     18      25.3450      0.00000
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     20      28.1490      0.00000
     21      29.0713      0.00000
     22      29.8191      0.00000
     23      30.2816      0.00000
     24      33.5935      0.00000

 k-point   187 :      -0.1818    0.2727    0.2727
  band No.  band energies     occupation 
      1      -3.7945      2.00000
      2      -0.2697      2.00000
      3       2.3621      2.00000
      4       3.3637      2.00000
      5       7.0085      0.00000
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      9      16.5597      0.00000
     10      16.8289      0.00000
     11      17.1825      0.00000
     12      17.3470      0.00000
     13      19.1703      0.00000
     14      21.0830      0.00000
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     16      23.8399      0.00000
     17      23.9939      0.00000
     18      24.7617      0.00000
     19      26.5644      0.00000
     20      27.7220      0.00000
     21      30.0944      0.00000
     22      30.4628      0.00000
     23      30.9330      0.00000
     24      32.8892      0.00000

 k-point   188 :      -0.0909    0.2727    0.2727
  band No.  band energies     occupation 
      1      -4.4350      2.00000
      2       0.7449      2.00000
      3       3.0538      2.00000
      4       3.4261      2.00000
      5       6.7788      0.00000
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     10      15.4835      0.00000
     11      17.6031      0.00000
     12      18.8238      0.00000
     13      19.3139      0.00000
     14      20.2556      0.00000
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     18      24.9378      0.00000
     19      27.5762      0.00000
     20      29.6915      0.00000
     21      30.7274      0.00000
     22      31.5185      0.00000
     23      31.9285      0.00000
     24      32.6416      0.00000

 k-point   189 :       0.0000    0.3636    0.2727
  band No.  band energies     occupation 
      1      -4.4320      2.00000
      2       0.7599      2.00000
      3       3.1064      2.00000
      4       3.3326      2.00000
      5       6.7601      0.00000
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     10      15.4678      0.00000
     11      17.6045      0.00000
     12      18.8433      0.00000
     13      19.2949      0.00000
     14      20.2819      0.00000
     15      21.2996      0.00000
     16      22.2912      0.00000
     17      23.1955      0.00000
     18      25.0083      0.00000
     19      27.6223      0.00000
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     21      30.8604      0.00000
     22      31.2541      0.00000
     23      31.9472      0.00000
     24      32.6182      0.00000

 k-point   190 :      -0.3636    0.3636    0.2727
  band No.  band energies     occupation 
      1      -3.1745      2.00000
      2      -0.9080      2.00000
      3       1.4061      2.00000
      4       3.3143      2.00000
      5       8.0187      0.00000
      6      10.6812      0.00000
      7      11.4288      0.00000
      8      12.1515      0.00000
      9      13.1263      0.00000
     10      14.3736      0.00000
     11      19.6472      0.00000
     12      19.9999      0.00000
     13      20.1396      0.00000
     14      21.8097      0.00000
     15      22.0249      0.00000
     16      23.1592      0.00000
     17      24.4116      0.00000
     18      25.1213      0.00000
     19      26.9324      0.00000
     20      27.7925      0.00000
     21      28.6626      0.00000
     22      30.1890      0.00000
     23      30.9770      0.00000
     24      32.7058      0.00000

 k-point   191 :      -0.2727    0.3636    0.2727
  band No.  band energies     occupation 
      1      -2.7904      2.00000
      2      -1.3102      2.00000
      3       1.5086      2.00000
      4       3.0027      2.00000
      5       7.6591      0.00000
      6      10.1571      0.00000
      7      11.2801      0.00000
      8      12.8849      0.00000
      9      13.6397      0.00000
     10      15.6895      0.00000
     11      18.5874      0.00000
     12      19.7690      0.00000
     13      21.0472      0.00000
     14      21.4780      0.00000
     15      22.6584      0.00000
     16      23.5976      0.00000
     17      23.9297      0.00000
     18      24.7086      0.00000
     19      26.5899      0.00000
     20      27.5928      0.00000
     21      27.9072      0.00000
     22      29.9422      0.00000
     23      30.1592      0.00000
     24      32.5690      0.00000

 k-point   192 :      -0.1818    0.3636    0.2727
  band No.  band energies     occupation 
      1      -3.2193      2.00000
      2      -0.8474      2.00000
      3       2.0122      2.00000
      4       2.8890      2.00000
      5       7.4443      0.00000
      6       8.6203      0.00000
      7      11.5776      0.00000
      8      13.6815      0.00000
      9      14.8544      0.00000
     10      16.7010      0.00000
     11      17.5915      0.00000
     12      19.3092      0.00000
     13      20.0115      0.00000
     14      20.5731      0.00000
     15      22.5252      0.00000
     16      23.0771      0.00000
     17      24.8541      0.00000
     18      25.6722      0.00000
     19      25.7698      0.00000
     20      27.6066      0.00000
     21      28.2027      0.00000
     22      29.1816      0.00000
     23      30.4901      0.00000
     24      32.3580      0.00000

 k-point   193 :      -0.0909    0.3636    0.2727
  band No.  band energies     occupation 
      1      -3.8779      2.00000
      2      -0.0364      2.00000
      3       2.6470      2.00000
      4       3.0368      2.00000
      5       7.0421      0.00000
      6       7.9013      0.00000
      7      11.9154      0.00000
      8      13.3091      0.00000
      9      15.6367      0.00000
     10      16.7755      0.00000
     11      17.3000      0.00000
     12      18.7556      0.00000
     13      19.6090      0.00000
     14      20.2852      0.00000
     15      21.6904      0.00000
     16      22.2853      0.00000
     17      23.9007      0.00000
     18      24.9522      0.00000
     19      27.7409      0.00000
     20      28.0315      0.00000
     21      29.4382      0.00000
     22      30.0989      0.00000
     23      31.6584      0.00000
     24      32.6399      0.00000

 k-point   194 :       0.0000    0.4545    0.2727
  band No.  band energies     occupation 
      1      -3.7787      2.00000
      2      -0.2476      2.00000
      3       2.3699      2.00000
      4       3.2734      2.00000
      5       6.9319      0.00000
      6       8.9562      0.00000
      7      11.8092      0.00000
      8      12.0216      0.00000
      9      16.5346      0.00000
     10      16.7853      0.00000
     11      17.1918      0.00000
     12      17.2738      0.00000
     13      19.2084      0.00000
     14      21.1287      0.00000
     15      22.2236      0.00000
     16      23.8385      0.00000
     17      23.9775      0.00000
     18      25.0570      0.00000
     19      26.6806      0.00000
     20      27.8164      0.00000
     21      30.1342      0.00000
     22      30.2693      0.00000
     23      30.8155      0.00000
     24      33.0339      0.00000

 k-point   195 :      -0.2727    0.4545    0.2727
  band No.  band energies     occupation 
      1      -2.3996      2.00000
      2      -1.5826      2.00000
      3       1.5866      2.00000
      4       2.2822      2.00000
      5       9.0252      0.00000
      6      10.1651      0.00000
      7      10.8904      0.00000
      8      10.9721      0.00000
      9      15.1834      0.00000
     10      16.2780      0.00000
     11      18.2448      0.00000
     12      19.3579      0.00000
     13      21.1375      0.00000
     14      22.1610      0.00000
     15      23.4677      0.00000
     16      23.6677      0.00000
     17      24.4142      0.00000
     18      24.4425      0.00000
     19      25.1312      0.00000
     20      26.3692      0.00000
     21      28.3128      0.00000
     22      29.7459      0.00000
     23      32.0582      0.00000
     24      32.2353      0.00000

 k-point   196 :      -0.1818    0.4545    0.2727
  band No.  band energies     occupation 
      1      -2.5491      2.00000
      2      -1.4614      2.00000
      3       1.8601      2.00000
      4       2.2371      2.00000
      5       8.5748      0.00000
      6       8.8401      0.00000
      7      11.1655      0.00000
      8      12.7391      0.00000
      9      15.1488      0.00000
     10      16.5912      0.00000
     11      17.9191      0.00000
     12      19.2383      0.00000
     13      21.0846      0.00000
     14      21.8303      0.00000
     15      22.4270      0.00000
     16      23.5840      0.00000
     17      24.0414      0.00000
     18      25.3812      0.00000
     19      26.0799      0.00000
     20      26.5198      0.00000
     21      28.2851      0.00000
     22      29.2038      0.00000
     23      30.0383      0.00000
     24      31.8761      0.00000

 k-point   197 :      -0.0909    0.4545    0.2727
  band No.  band energies     occupation 
      1      -3.2019      2.00000
      2      -0.8443      2.00000
      3       2.0272      2.00000
      4       2.8310      2.00000
      5       7.3331      0.00000
      6       8.7776      0.00000
      7      11.5606      0.00000
      8      13.6530      0.00000
      9      14.8366      0.00000
     10      16.6919      0.00000
     11      17.5368      0.00000
     12      19.2685      0.00000
     13      20.0744      0.00000
     14      20.6302      0.00000
     15      22.5256      0.00000
     16      23.0749      0.00000
     17      24.9518      0.00000
     18      25.6160      0.00000
     19      26.0109      0.00000
     20      27.5294      0.00000
     21      28.2562      0.00000
     22      29.1434      0.00000
     23      30.3792      0.00000
     24      32.4493      0.00000

 k-point   198 :       0.0000   -0.4545    0.2727
  band No.  band energies     occupation 
      1      -3.1595      2.00000
      2      -1.0491      2.00000
      3       1.7986      2.00000
      4       3.3876      2.00000
      5       7.0590      0.00000
      6      10.4369      0.00000
      7      11.6351      0.00000
      8      11.6903      0.00000
      9      14.9709      0.00000
     10      15.1113      0.00000
     11      18.6411      0.00000
     12      18.6727      0.00000
     13      19.1372      0.00000
     14      23.0847      0.00000
     15      23.1059      0.00000
     16      23.6632      0.00000
     17      24.1333      0.00000
     18      25.2920      0.00000
     19      25.3654      0.00000
     20      28.3345      0.00000
     21      29.1886      0.00000
     22      29.6972      0.00000
     23      30.1253      0.00000
     24      33.7301      0.00000

 k-point   199 :      -0.1818   -0.4545    0.2727
  band No.  band energies     occupation 
      1      -2.3050      2.00000
      2      -1.6670      2.00000
      3       1.5882      2.00000
      4       2.2625      2.00000
      5       8.8746      0.00000
      6      10.2757      0.00000
      7      10.9167      0.00000
      8      10.9904      0.00000
      9      15.1504      0.00000
     10      16.2131      0.00000
     11      18.2027      0.00000
     12      19.4277      0.00000
     13      21.1820      0.00000
     14      22.1894      0.00000
     15      23.5457      0.00000
     16      23.6735      0.00000
     17      24.4256      0.00000
     18      24.6073      0.00000
     19      25.1527      0.00000
     20      26.1822      0.00000
     21      28.4041      0.00000
     22      29.6276      0.00000
     23      32.0957      0.00000
     24      32.3009      0.00000

 k-point   200 :      -0.0909   -0.4545    0.2727
  band No.  band energies     occupation 
      1      -2.7144      2.00000
      2      -1.3583      2.00000
      3       1.5098      2.00000
      4       2.9448      2.00000
      5       7.5431      0.00000
      6      10.3435      0.00000
      7      11.2650      0.00000
      8      12.8266      0.00000
      9      13.6031      0.00000
     10      15.6026      0.00000
     11      18.5652      0.00000
     12      19.8265      0.00000
     13      21.0331      0.00000
     14      21.5193      0.00000
     15      22.7366      0.00000
     16      23.6684      0.00000
     17      24.1554      0.00000
     18      24.7819      0.00000
     19      26.5909      0.00000
     20      27.4247      0.00000
     21      27.9838      0.00000
     22      29.8385      0.00000
     23      30.2571      0.00000
     24      32.6590      0.00000

 k-point   201 :       0.0000   -0.3636    0.2727
  band No.  band energies     occupation 
      1      -3.1984      2.00000
      2      -0.9918      2.00000
      3       1.5228      2.00000
      4       3.6632      2.00000
      5       7.3450      0.00000
      6      11.3320      0.00000
      7      11.3546      0.00000
      8      12.3834      0.00000
      9      13.2729      0.00000
     10      13.3621      0.00000
     11      18.6314      0.00000
     12      20.6188      0.00000
     13      20.6232      0.00000
     14      21.4473      0.00000
     15      22.1524      0.00000
     16      23.2508      0.00000
     17      24.5171      0.00000
     18      25.4445      0.00000
     19      27.2929      0.00000
     20      27.6394      0.00000
     21      29.6355      0.00000
     22      30.1673      0.00000
     23      31.3713      0.00000
     24      31.9592      0.00000

 k-point   202 :      -0.0909   -0.3636    0.2727
  band No.  band energies     occupation 
      1      -3.0872      2.00000
      2      -0.9725      2.00000
      3       1.4078      2.00000
      4       3.2673      2.00000
      5       7.9133      0.00000
      6      10.6370      0.00000
      7      11.3342      0.00000
      8      12.3763      0.00000
      9      13.1053      0.00000
     10      14.2517      0.00000
     11      19.7137      0.00000
     12      19.9936      0.00000
     13      20.1795      0.00000
     14      22.0413      0.00000
     15      22.0979      0.00000
     16      23.0920      0.00000
     17      24.5290      0.00000
     18      25.2649      0.00000
     19      26.9054      0.00000
     20      27.8426      0.00000
     21      28.5489      0.00000
     22      30.2481      0.00000
     23      31.1539      0.00000
     24      32.6143      0.00000

 k-point   203 :       0.0000   -0.2727    0.2727
  band No.  band energies     occupation 
      1      -3.8283      2.00000
      2      -0.2435      2.00000
      3       1.6901      2.00000
      4       4.0660      2.00000
      5       7.7836      0.00000
      6      10.7293      0.00000
      7      11.0842      0.00000
      8      11.8610      0.00000
      9      12.2746      0.00000
     10      14.3743      0.00000
     11      18.6065      0.00000
     12      19.2648      0.00000
     13      19.8307      0.00000
     14      22.2239      0.00000
     15      22.3503      0.00000
     16      23.0904      0.00000
     17      23.5274      0.00000
     18      26.1509      0.00000
     19      28.1522      0.00000
     20      28.4874      0.00000
     21      29.8637      0.00000
     22      31.0887      0.00000
     23      31.5088      0.00000
     24      31.6559      0.00000

 k-point   204 :       0.0000    0.3636    0.3636
  band No.  band energies     occupation 
      1      -3.9848      2.00000
      2       0.0983      2.00000
      3       3.0595      2.00000
      4       3.1583      2.00000
      5       6.2874      0.00000
      6       7.3074      0.00000
      7      13.3423      0.00000
      8      13.3442      0.00000
      9      15.8404      0.00000
     10      15.8607      0.00000
     11      18.6503      0.00000
     12      18.6829      0.00000
     13      18.9645      0.00000
     14      20.9371      0.00000
     15      21.2225      0.00000
     16      22.0774      0.00000
     17      22.1891      0.00000
     18      24.2076      0.00000
     19      28.7748      0.00000
     20      29.1287      0.00000
     21      29.7075      0.00000
     22      29.9216      0.00000
     23      31.1273      0.00000
     24      32.6503      0.00000

 k-point   205 :      -0.2727    0.3636    0.3636
  band No.  band energies     occupation 
      1      -2.7033      2.00000
      2      -1.4033      2.00000
      3       1.3463      2.00000
      4       3.3593      2.00000
      5       6.9862      0.00000
      6      10.0799      0.00000
      7      12.7456      0.00000
      8      13.2541      0.00000
      9      13.5410      0.00000
     10      13.8865      0.00000
     11      20.2216      0.00000
     12      20.5985      0.00000
     13      20.9461      0.00000
     14      21.0909      0.00000
     15      21.2201      0.00000
     16      22.7503      0.00000
     17      24.2808      0.00000
     18      25.3950      0.00000
     19      27.2179      0.00000
     20      27.3875      0.00000
     21      28.0811      0.00000
     22      28.5560      0.00000
     23      30.8583      0.00000
     24      31.6086      0.00000

 k-point   206 :      -0.1818    0.3636    0.3636
  band No.  band energies     occupation 
      1      -2.7340      2.00000
      2      -1.3994      2.00000
      3       1.8090      2.00000
      4       3.1240      2.00000
      5       6.7162      0.00000
      6       8.3956      0.00000
      7      13.4058      0.00000
      8      13.5502      0.00000
      9      15.2871      0.00000
     10      15.3614      0.00000
     11      18.7902      0.00000
     12      19.1529      0.00000
     13      20.7107      0.00000
     14      20.8110      0.00000
     15      21.3945      0.00000
     16      23.5318      0.00000
     17      24.8995      0.00000
     18      25.1095      0.00000
     19      26.0576      0.00000
     20      27.6083      0.00000
     21      28.2029      0.00000
     22      28.3880      0.00000
     23      29.3480      0.00000
     24      31.1708      0.00000

 k-point   207 :      -0.0909    0.3636    0.3636
  band No.  band energies     occupation 
      1      -3.3767      2.00000
      2      -0.7053      2.00000
      3       2.5506      2.00000
      4       3.0547      2.00000
      5       6.5266      0.00000
      6       7.2724      0.00000
      7      13.6725      0.00000
      8      13.6740      0.00000
      9      16.9721      0.00000
     10      16.9903      0.00000
     11      17.2713      0.00000
     12      17.5161      0.00000
     13      20.0015      0.00000
     14      20.5644      0.00000
     15      21.1944      0.00000
     16      23.3312      0.00000
     17      23.6740      0.00000
     18      24.6240      0.00000
     19      26.7594      0.00000
     20      28.4862      0.00000
     21      28.5446      0.00000
     22      29.3367      0.00000
     23      29.7645      0.00000
     24      31.7006      0.00000

 k-point   208 :       0.0000    0.4545    0.3636
  band No.  band energies     occupation 
      1      -3.3715      2.00000
      2      -0.7021      2.00000
      3       2.6220      2.00000
      4       2.9558      2.00000
      5       6.4628      0.00000
      6       7.3637      0.00000
      7      13.6525      0.00000
      8      13.6720      0.00000
      9      16.9744      0.00000
     10      17.0014      0.00000
     11      17.2829      0.00000
     12      17.4394      0.00000
     13      20.0397      0.00000
     14      20.5816      0.00000
     15      21.2509      0.00000
     16      23.2179      0.00000
     17      23.6236      0.00000
     18      24.7659      0.00000
     19      26.8932      0.00000
     20      28.3610      0.00000
     21      28.5300      0.00000
     22      29.2842      0.00000
     23      29.9410      0.00000
     24      31.6679      0.00000

 k-point   209 :      -0.1818    0.4545    0.3636
  band No.  band energies     occupation 
      1      -2.2824      2.00000
      2      -1.8168      2.00000
      3       1.8000      2.00000
      4       2.6871      2.00000
      5       7.3229      0.00000
      6       8.4064      0.00000
      7      12.9821      0.00000
      8      13.2391      0.00000
      9      15.2436      0.00000
     10      15.9035      0.00000
     11      18.4807      0.00000
     12      19.2262      0.00000
     13      20.9784      0.00000
     14      21.5825      0.00000
     15      22.1492      0.00000
     16      22.5741      0.00000
     17      24.5016      0.00000
     18      25.2992      0.00000
     19      26.3049      0.00000
     20      27.2033      0.00000
     21      28.4661      0.00000
     22      28.5251      0.00000
     23      29.4872      0.00000
     24      30.1006      0.00000

 k-point   210 :      -0.0909    0.4545    0.3636
  band No.  band energies     occupation 
      1      -2.7293      2.00000
      2      -1.4176      2.00000
      3       2.4512      2.00000
      4       2.5920      2.00000
      5       6.9652      0.00000
      6       7.2661      0.00000
      7      13.4317      0.00000
      8      14.8236      0.00000
      9      15.4389      0.00000
     10      16.8576      0.00000
     11      17.5630      0.00000
     12      19.0377      0.00000
     13      19.2366      0.00000
     14      20.8385      0.00000
     15      22.0826      0.00000
     16      23.4454      0.00000
     17      24.5494      0.00000
     18      25.5555      0.00000
     19      26.2543      0.00000
     20      26.4789      0.00000
     21      28.4503      0.00000
     22      28.8473      0.00000
     23      29.1267      0.00000
     24      30.4605      0.00000

 k-point   211 :       0.0000   -0.4545    0.3636
  band No.  band energies     occupation 
      1      -2.6942      2.00000
      2      -1.4169      2.00000
      3       1.8417      2.00000
      4       3.0299      2.00000
      5       6.6158      0.00000
      6       8.5678      0.00000
      7      13.3839      0.00000
      8      13.5055      0.00000
      9      15.2297      0.00000
     10      15.3382      0.00000
     11      18.7973      0.00000
     12      19.0885      0.00000
     13      20.8119      0.00000
     14      20.8415      0.00000
     15      21.4736      0.00000
     16      23.6113      0.00000
     17      24.8167      0.00000
     18      25.0186      0.00000
     19      26.3947      0.00000
     20      27.4720      0.00000
     21      28.0735      0.00000
     22      28.6087      0.00000
     23      29.3864      0.00000
     24      31.2128      0.00000

 k-point   212 :      -0.0909   -0.4545    0.3636
  band No.  band energies     occupation 
      1      -2.1860      2.00000
      2      -1.8989      2.00000
      3       1.8341      2.00000
      4       2.6179      2.00000
      5       7.1957      0.00000
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      7      12.9876      0.00000
      8      13.1870      0.00000
      9      15.2293      0.00000
     10      15.8435      0.00000
     11      18.4470      0.00000
     12      19.2895      0.00000
     13      20.9520      0.00000
     14      21.6647      0.00000
     15      22.2221      0.00000
     16      22.6091      0.00000
     17      24.4381      0.00000
     18      25.2424      0.00000
     19      26.6677      0.00000
     20      26.9824      0.00000
     21      28.3657      0.00000
     22      28.5698      0.00000
     23      29.6116      0.00000
     24      30.1079      0.00000

 k-point   213 :       0.0000   -0.3636    0.3636
  band No.  band energies     occupation 
      1      -2.6022      2.00000
      2      -1.4736      2.00000
      3       1.3547      2.00000
      4       3.2747      2.00000
      5       6.8913      0.00000
      6      10.2872      0.00000
      7      12.7013      0.00000
      8      13.2432      0.00000
      9      13.4151      0.00000
     10      13.8314      0.00000
     11      20.2243      0.00000
     12      20.6146      0.00000
     13      20.9509      0.00000
     14      21.1546      0.00000
     15      21.2287      0.00000
     16      22.8898      0.00000
     17      24.6143      0.00000
     18      25.3775      0.00000
     19      27.1175      0.00000
     20      27.3689      0.00000
     21      28.1579      0.00000
     22      28.4455      0.00000
     23      31.0390      0.00000
     24      31.7372      0.00000

 k-point   214 :       0.0000    0.4545    0.4545
  band No.  band energies     occupation 
      1      -2.8005      2.00000
      2      -1.4194      2.00000
      3       2.8029      2.00000
      4       2.9051      2.00000
      5       6.2436      0.00000
      6       6.5880      0.00000
      7      14.9956      0.00000
      8      15.0273      0.00000
      9      17.0623      0.00000
     10      17.0867      0.00000
     11      17.2443      0.00000
     12      17.6490      0.00000
     13      18.9477      0.00000
     14      19.0004      0.00000
     15      23.2774      0.00000
     16      24.0172      0.00000
     17      24.1624      0.00000
     18      24.6056      0.00000
     19      26.7324      0.00000
     20      26.7792      0.00000
     21      26.9102      0.00000
     22      27.9840      0.00000
     23      30.2074      0.00000
     24      31.4109      0.00000

 k-point   215 :      -0.0909    0.4545    0.4545
  band No.  band energies     occupation 
      1      -2.2099      2.00000
      2      -2.0128      2.00000
      3       2.3850      2.00000
      4       2.9290      2.00000
      5       6.4875      0.00000
      6       6.9397      0.00000
      7      14.9277      0.00000
      8      15.2064      0.00000
      9      15.6899      0.00000
     10      15.8820      0.00000
     11      18.6720      0.00000
     12      18.7227      0.00000
     13      18.8415      0.00000
     14      19.3037      0.00000
     15      23.2704      0.00000
     16      23.6474      0.00000
     17      25.1470      0.00000
     18      25.4843      0.00000
     19      25.8774      0.00000
     20      26.3967      0.00000
     21      27.1289      0.00000
     22      27.5798      0.00000
     23      29.7145      0.00000
     24      30.7229      0.00000

 k-point   216 :       0.0000   -0.4545    0.4545
  band No.  band energies     occupation 
      1      -2.1217      2.00000
      2      -2.0950      2.00000
      3       2.4620      2.00000
      4       2.8283      2.00000
      5       6.3787      0.00000
      6       7.0747      0.00000
      7      14.9501      0.00000
      8      15.1336      0.00000
      9      15.6947      0.00000
     10      15.8744      0.00000
     11      18.7041      0.00000
     12      18.7179      0.00000
     13      18.7305      0.00000
     14      19.4236      0.00000
     15      23.3969      0.00000
     16      23.6676      0.00000
     17      25.0812      0.00000
     18      25.3634      0.00000
     19      25.7002      0.00000
     20      26.5728      0.00000
     21      27.0478      0.00000
     22      27.7840      0.00000
     23      29.9440      0.00000
     24      30.5394      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.437  25.723   0.000   0.000   0.000   0.000   0.000   0.001
 25.723  35.893   0.000   0.000   0.000   0.000   0.000   0.001
  0.000   0.000   4.181  -0.000  -0.000   7.791  -0.000  -0.000
  0.000   0.000  -0.000   4.181  -0.000  -0.000   7.791  -0.000
  0.000   0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.791
  0.000   0.000   7.791  -0.000  -0.000  14.528  -0.000  -0.000
  0.000   0.000  -0.000   7.791  -0.000  -0.000  14.528  -0.000
  0.001   0.001  -0.000  -0.000   7.791  -0.000  -0.000  14.528
 total augmentation occupancy for first ion, spin component:            1
  5.524  -2.062   0.000   0.000  -0.041   0.000   0.000   0.015
 -2.062   0.886   0.000   0.000   0.021  -0.000  -0.000  -0.007
  0.000   0.000   2.903  -0.022   0.000  -0.649   0.005   0.000
  0.000   0.000  -0.022   2.904  -0.000   0.005  -0.649   0.000
 -0.041   0.021   0.000  -0.000   2.903   0.000   0.000  -0.649
  0.000  -0.000  -0.649   0.005   0.000   0.153  -0.001   0.000
  0.000  -0.000   0.005  -0.649   0.000  -0.001   0.153   0.000
  0.015  -0.007   0.000   0.000  -0.649   0.000   0.000   0.153


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.751   0.928   0.000   1.679
    2        0.751   0.928   0.000   1.679
--------------------------------------------------
tot          1.502   1.856   0.000   3.357
 
    CHARGE:  cpu time      0.4212: real time      0.4212
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      1.7898: real time      1.7901
    STRESS:  cpu time      3.6697: real time      3.6708
    FORCOR:  cpu time      0.0057: real time      0.0057
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0053: real time      0.0053
    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     3.29299     3.29299     3.29299
  Ewald     -75.64445   -75.65444   -75.63742    -0.00000    -0.85118     0.00000
  Hartree     5.05730     5.05726     5.06148     0.00000    -0.21108     0.00000
  E(xc)     -25.24599   -25.24583   -25.24599     0.00000     0.00771     0.00000
  Local     -29.50921   -29.50026   -29.52148     0.00000     1.06079     0.00000
  n-local    77.45091    79.34456    75.55462     1.90820    -0.16775    -0.08831
  augment   -11.64891   -11.64886   -11.64922    -0.00000     0.01760    -0.00000
  Kinetic    56.24691    56.69116    55.81008     2.54020    -0.13259     0.11946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00046    -0.00172     0.00334    -0.00000    -0.25308     0.00000
  in kB      -0.01816    -0.06741     0.13092    -0.00000    -9.91609     0.00000
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.761807586  2.734326230    -0.182851261  0.182851261  0.181031800
     2.734462956  0.027344630  2.734326230     0.182851261 -0.182851261  0.184689008
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.184689008

  length of vectors
     3.886402073  3.867114599  3.867114599     0.315660704  0.317772241  0.317772241


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.101E+01 0.403E-07 0.411E-07   0.775E+00 0.309E-14 0.171E-14   0.325E+00 -.833E-16 -.139E-16   0.185E-03 0.491E-10 0.486E-10
   0.101E+01 -.403E-07 -.411E-07   -.775E+00 -.294E-14 -.179E-14   -.325E+00 0.833E-16 -.139E-16   -.185E-03 -.491E-10 -.486E-10
 -----------------------------------------------------------------------------------------------
   -.446E-13 -.529E-13 -.977E-14   0.000E+00 0.145E-15 -.726E-16   0.000E+00 0.000E+00 -.278E-16   -.692E-16 -.599E-15 0.203E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.090287     -0.000000      0.000000
      1.36723      1.38090      1.36716        -0.090287      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.84836282 eV

  energy  without entropy=      -10.84836282  energy(sigma->0) =      -10.84836282
 


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


    POTLOK:  cpu time      0.1226: real time      0.1227


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


     LOOP+:  cpu time     87.4947: real time     87.5093
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

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

 total amount of memory used by VASP MPI-rank0   195483. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      17223. kBytes
   fftplans                                :      32136. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :     104426. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       92.985
                            User time (sec):       91.239
                          System time (sec):        1.746
                         Elapsed time (sec):       93.044
  
                   Maximum memory used (kb):     1723652.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       815006
                          Major page faults:            0
                 Voluntary context switches:         3540
