 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.25  13:59:47
 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 optical frozen displacement
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   ISMEAR = 0
   SIGMA = 0.05
   ISYM = 0
   NSW = 0
   IBRION = -1
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.007  0.993  0.993-   2 2.32   2 2.32   2 2.42   2 2.42
   2  0.243  0.257  0.257-   1 2.32   1 2.32   1 2.42   1 2.42
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :      40.8927

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

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674

  position of ions in fractional coordinates (direct lattice)
     0.007314050  0.992685950  0.992685950
     0.242685950  0.257314050  0.257314050

  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:    9    9    9

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.020316807  0.020316807  0.020316807     0.111111111  0.000000000  0.000000000
     0.020316807 -0.020316807  0.020316807     0.000000000  0.111111111 -0.000000000
     0.020316807  0.020316807 -0.020316807    -0.000000000 -0.000000000  0.111111111

  Length of vectors
     0.035189742  0.035189742  0.035189742

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    365 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111  0.000000  0.000000      2.000000
  0.000000  0.111111  0.000000      2.000000
  0.000000  0.000000  0.111111      2.000000
  0.111111  0.111111  0.111111      2.000000
  0.222222  0.000000  0.000000      2.000000
  0.000000  0.222222  0.000000      2.000000
  0.000000  0.000000  0.222222      2.000000
  0.222222  0.222222  0.222222      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
  0.444444  0.000000  0.000000      2.000000
  0.000000  0.444444  0.000000      2.000000
  0.000000  0.000000  0.444444      2.000000
  0.444444  0.444444  0.444444      2.000000
  0.111111  0.111111  0.000000      2.000000
  0.000000  0.111111  0.111111      2.000000
  0.111111  0.000000  0.111111      2.000000
  0.222222  0.111111  0.000000      2.000000
  0.000000  0.222222  0.111111      2.000000
  0.111111  0.000000  0.222222      2.000000
  0.111111  0.111111 -0.111111      2.000000
  0.222222  0.111111  0.222222      2.000000
  0.111111  0.222222  0.000000      2.000000
  0.111111 -0.111111 -0.111111      2.000000
  0.222222  0.222222  0.111111      2.000000
  0.000000  0.111111  0.222222      2.000000
 -0.111111  0.111111 -0.111111      2.000000
  0.111111  0.222222  0.222222      2.000000
  0.222222  0.000000  0.111111      2.000000
  0.333333  0.111111  0.000000      2.000000
  0.000000  0.333333  0.111111      2.000000
  0.111111  0.000000  0.333333      2.000000
  0.111111  0.111111 -0.222222      2.000000
  0.333333  0.222222  0.333333      2.000000
  0.111111  0.333333  0.000000      2.000000
  0.222222 -0.111111 -0.111111      2.000000
  0.333333  0.333333  0.222222      2.000000
  0.000000  0.111111  0.333333      2.000000
 -0.111111  0.222222 -0.111111      2.000000
  0.222222  0.333333  0.333333      2.000000
  0.333333  0.000000  0.111111      2.000000
  0.444444  0.111111  0.000000      2.000000
  0.000000  0.444444  0.111111      2.000000
  0.111111  0.000000  0.444444      2.000000
  0.111111  0.111111 -0.333333      2.000000
  0.444444  0.333333  0.444444      2.000000
  0.111111  0.444444  0.000000      2.000000
  0.333333 -0.111111 -0.111111      2.000000
  0.444444  0.444444  0.333333      2.000000
  0.000000  0.111111  0.444444      2.000000
 -0.111111  0.333333 -0.111111      2.000000
  0.333333  0.444444  0.444444      2.000000
  0.444444  0.000000  0.111111      2.000000
 -0.444444  0.111111  0.000000      2.000000
  0.000000 -0.444444  0.111111      2.000000
  0.111111  0.000000 -0.444444      2.000000
  0.111111  0.111111 -0.444444      2.000000
 -0.444444  0.444444 -0.444444      2.000000
  0.111111 -0.444444  0.000000      2.000000
  0.444444 -0.111111 -0.111111      2.000000
 -0.444444 -0.444444  0.444444      2.000000
  0.000000  0.111111 -0.444444      2.000000
 -0.111111  0.444444 -0.111111      2.000000
  0.444444 -0.444444 -0.444444      2.000000
 -0.444444  0.000000  0.111111      2.000000
 -0.333333  0.111111  0.000000      2.000000
  0.000000 -0.333333  0.111111      2.000000
  0.111111  0.000000 -0.333333      2.000000
  0.111111  0.111111  0.444444      2.000000
 -0.333333 -0.444444 -0.333333      2.000000
  0.111111 -0.333333  0.000000      2.000000
 -0.444444 -0.111111 -0.111111      2.000000
 -0.333333 -0.333333 -0.444444      2.000000
  0.000000  0.111111 -0.333333      2.000000
 -0.111111 -0.444444 -0.111111      2.000000
 -0.444444 -0.333333 -0.333333      2.000000
 -0.333333  0.000000  0.111111      2.000000
 -0.222222  0.111111  0.000000      2.000000
  0.000000 -0.222222  0.111111      2.000000
  0.111111  0.000000 -0.222222      2.000000
  0.111111  0.111111  0.333333      2.000000
 -0.222222 -0.333333 -0.222222      2.000000
  0.111111 -0.222222  0.000000      2.000000
 -0.333333 -0.111111 -0.111111      2.000000
 -0.222222 -0.222222 -0.333333      2.000000
  0.000000  0.111111 -0.222222      2.000000
 -0.111111 -0.333333 -0.111111      2.000000
 -0.333333 -0.222222 -0.222222      2.000000
 -0.222222  0.000000  0.111111      2.000000
 -0.111111  0.111111  0.000000      2.000000
  0.000000 -0.111111  0.111111      2.000000
  0.111111  0.000000 -0.111111      2.000000
  0.111111  0.111111  0.222222      2.000000
 -0.111111 -0.222222 -0.111111      2.000000
 -0.222222 -0.111111 -0.111111      2.000000
  0.222222  0.222222  0.000000      2.000000
  0.000000  0.222222  0.222222      2.000000
  0.222222  0.000000  0.222222      2.000000
  0.333333  0.222222  0.000000      2.000000
  0.000000  0.333333  0.222222      2.000000
  0.222222  0.000000  0.333333      2.000000
  0.222222  0.222222 -0.111111      2.000000
  0.333333  0.111111  0.333333      2.000000
  0.222222  0.333333  0.000000      2.000000
  0.111111 -0.222222 -0.222222      2.000000
  0.333333  0.333333  0.111111      2.000000
  0.000000  0.222222  0.333333      2.000000
 -0.222222  0.111111 -0.222222      2.000000
  0.111111  0.333333  0.333333      2.000000
  0.333333  0.000000  0.222222      2.000000
  0.444444  0.222222  0.000000      2.000000
  0.000000  0.444444  0.222222      2.000000
  0.222222  0.000000  0.444444      2.000000
  0.222222  0.222222 -0.222222      2.000000
  0.444444  0.222222  0.444444      2.000000
  0.222222  0.444444  0.000000      2.000000
  0.222222 -0.222222 -0.222222      2.000000
  0.444444  0.444444  0.222222      2.000000
  0.000000  0.222222  0.444444      2.000000
 -0.222222  0.222222 -0.222222      2.000000
  0.222222  0.444444  0.444444      2.000000
  0.444444  0.000000  0.222222      2.000000
 -0.444444  0.222222  0.000000      2.000000
  0.000000 -0.444444  0.222222      2.000000
  0.222222  0.000000 -0.444444      2.000000
  0.222222  0.222222 -0.333333      2.000000
 -0.444444  0.333333 -0.444444      2.000000
  0.222222 -0.444444  0.000000      2.000000
  0.333333 -0.222222 -0.222222      2.000000
 -0.444444 -0.444444  0.333333      2.000000
  0.000000  0.222222 -0.444444      2.000000
 -0.222222  0.333333 -0.222222      2.000000
  0.333333 -0.444444 -0.444444      2.000000
 -0.444444  0.000000  0.222222      2.000000
 -0.333333  0.222222  0.000000      2.000000
  0.000000 -0.333333  0.222222      2.000000
  0.222222  0.000000 -0.333333      2.000000
  0.222222  0.222222 -0.444444      2.000000
 -0.333333  0.444444 -0.333333      2.000000
  0.222222 -0.333333  0.000000      2.000000
  0.444444 -0.222222 -0.222222      2.000000
 -0.333333 -0.333333  0.444444      2.000000
  0.000000  0.222222 -0.333333      2.000000
 -0.222222  0.444444 -0.222222      2.000000
  0.444444 -0.333333 -0.333333      2.000000
 -0.333333  0.000000  0.222222      2.000000
 -0.222222  0.222222  0.000000      2.000000
  0.000000 -0.222222  0.222222      2.000000
  0.222222  0.000000 -0.222222      2.000000
  0.222222  0.222222  0.444444      2.000000
 -0.222222 -0.444444 -0.222222      2.000000
 -0.444444 -0.222222 -0.222222      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
  0.444444  0.333333  0.000000      2.000000
  0.000000  0.444444  0.333333      2.000000
  0.333333  0.000000  0.444444      2.000000
  0.333333  0.333333 -0.111111      2.000000
  0.444444  0.111111  0.444444      2.000000
  0.333333  0.444444  0.000000      2.000000
  0.111111 -0.333333 -0.333333      2.000000
  0.444444  0.444444  0.111111      2.000000
  0.000000  0.333333  0.444444      2.000000
 -0.333333  0.111111 -0.333333      2.000000
  0.111111  0.444444  0.444444      2.000000
  0.444444  0.000000  0.333333      2.000000
 -0.444444  0.333333  0.000000      2.000000
  0.000000 -0.444444  0.333333      2.000000
  0.333333  0.000000 -0.444444      2.000000
  0.333333  0.333333 -0.222222      2.000000
 -0.444444  0.222222 -0.444444      2.000000
  0.333333 -0.444444  0.000000      2.000000
  0.222222 -0.333333 -0.333333      2.000000
 -0.444444 -0.444444  0.222222      2.000000
  0.000000  0.333333 -0.444444      2.000000
 -0.333333  0.222222 -0.333333      2.000000
  0.222222 -0.444444 -0.444444      2.000000
 -0.444444  0.000000  0.333333      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333  0.000000 -0.333333      2.000000
  0.333333  0.333333 -0.333333      2.000000
 -0.333333  0.333333 -0.333333      2.000000
  0.333333 -0.333333 -0.333333      2.000000
  0.444444  0.444444  0.000000      2.000000
  0.000000  0.444444  0.444444      2.000000
  0.444444  0.000000  0.444444      2.000000
 -0.444444  0.444444  0.000000      2.000000
  0.000000 -0.444444  0.444444      2.000000
  0.444444  0.000000 -0.444444      2.000000
  0.444444  0.444444 -0.111111      2.000000
 -0.444444  0.111111 -0.444444      2.000000
  0.111111 -0.444444 -0.444444      2.000000
  0.333333  0.222222  0.111111      2.000000
  0.111111  0.333333  0.222222      2.000000
  0.222222  0.111111  0.333333      2.000000
  0.222222  0.111111 -0.111111      2.000000
  0.333333  0.111111  0.222222      2.000000
  0.111111 -0.222222 -0.111111      2.000000
  0.111111  0.222222 -0.111111      2.000000
  0.111111 -0.111111 -0.222222      2.000000
  0.222222  0.333333  0.111111      2.000000
 -0.111111  0.111111 -0.222222      2.000000
 -0.222222  0.111111 -0.111111      2.000000
  0.111111  0.222222  0.333333      2.000000
  0.444444  0.222222  0.111111      2.000000
  0.111111  0.444444  0.222222      2.000000
  0.222222  0.111111  0.444444      2.000000
  0.222222  0.111111 -0.222222      2.000000
  0.444444  0.222222  0.333333      2.000000
  0.111111 -0.333333 -0.111111      2.000000
  0.111111  0.333333 -0.111111      2.000000
  0.222222 -0.111111 -0.222222      2.000000
 -0.333333 -0.222222 -0.444444      2.000000
  0.333333  0.444444  0.222222      2.000000
 -0.111111  0.111111 -0.333333      2.000000
 -0.222222  0.222222  0.111111      2.000000
 -0.111111  0.111111  0.333333      2.000000
 -0.222222  0.222222 -0.111111      2.000000
 -0.444444 -0.333333 -0.222222      2.000000
  0.222222  0.333333  0.444444      2.000000
 -0.333333 -0.111111  0.111111      2.000000
  0.111111 -0.222222  0.222222      2.000000
  0.333333 -0.111111  0.111111      2.000000
 -0.111111 -0.222222  0.222222      2.000000
 -0.222222 -0.444444 -0.333333      2.000000
 -0.444444 -0.111111 -0.222222      2.000000
 -0.222222 -0.444444 -0.111111      2.000000
 -0.111111 -0.222222 -0.444444      2.000000
 -0.444444  0.222222  0.111111      2.000000
  0.111111 -0.444444  0.222222      2.000000
  0.222222  0.111111 -0.444444      2.000000
  0.222222  0.111111 -0.333333      2.000000
 -0.444444  0.333333  0.444444      2.000000
  0.111111 -0.444444 -0.111111      2.000000
  0.111111  0.444444 -0.111111      2.000000
  0.333333 -0.111111 -0.222222      2.000000
 -0.444444 -0.333333  0.444444      2.000000
  0.444444 -0.444444  0.333333      2.000000
 -0.111111  0.111111 -0.444444      2.000000
 -0.333333  0.222222  0.111111      2.000000
 -0.111111  0.111111  0.444444      2.000000
 -0.222222  0.333333 -0.111111      2.000000
  0.444444 -0.444444 -0.333333      2.000000
  0.333333  0.444444 -0.444444      2.000000
 -0.444444 -0.111111  0.111111      2.000000
  0.111111 -0.333333  0.222222      2.000000
  0.444444 -0.111111  0.111111      2.000000
 -0.111111 -0.222222  0.333333      2.000000
 -0.333333  0.444444 -0.444444      2.000000
  0.444444 -0.111111 -0.222222      2.000000
 -0.222222  0.444444 -0.111111      2.000000
 -0.111111 -0.222222  0.444444      2.000000
  0.444444  0.333333  0.111111      2.000000
  0.111111  0.444444  0.333333      2.000000
  0.333333  0.111111  0.444444      2.000000
  0.333333  0.222222 -0.111111      2.000000
  0.444444  0.111111  0.333333      2.000000
  0.111111 -0.333333 -0.222222      2.000000
  0.222222  0.333333 -0.111111      2.000000
  0.111111 -0.222222 -0.333333      2.000000
  0.333333  0.444444  0.111111      2.000000
 -0.222222  0.111111 -0.333333      2.000000
 -0.333333  0.111111 -0.222222      2.000000
  0.111111  0.333333  0.444444      2.000000
 -0.444444  0.333333  0.111111      2.000000
  0.111111 -0.444444  0.333333      2.000000
  0.333333  0.111111 -0.444444      2.000000
  0.333333  0.222222 -0.222222      2.000000
 -0.444444  0.222222  0.444444      2.000000
  0.111111 -0.444444 -0.222222      2.000000
  0.222222  0.444444 -0.111111      2.000000
  0.222222 -0.222222 -0.333333      2.000000
 -0.444444 -0.222222  0.444444      2.000000
  0.444444 -0.444444  0.222222      2.000000
 -0.222222  0.111111 -0.444444      2.000000
 -0.222222  0.333333  0.222222      2.000000
 -0.111111  0.222222  0.444444      2.000000
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  0.040634 -0.203168  0.121901      2.000000
 -0.162534  0.040634  0.121901      2.000000
  0.121901 -0.162534  0.040634      2.000000
  0.040634  0.121901 -0.162534      2.000000
  0.142218 -0.101584 -0.020317      2.000000
 -0.020317  0.142218 -0.101584      2.000000
 -0.101584 -0.020317  0.142218      2.000000
 -0.081267 -0.040634  0.162534      2.000000
  0.040634 -0.203168  0.081267      2.000000
  0.020317 -0.101584  0.142218      2.000000
 -0.142218  0.101584 -0.020317      2.000000
 -0.162534  0.040634  0.081267      2.000000
 -0.081267  0.203168 -0.040634      2.000000
  0.081267  0.040634 -0.203168      2.000000
  0.142218  0.020317 -0.101584      2.000000
  0.162534 -0.081267 -0.040634      2.000000
 -0.020317 -0.142218  0.101584      2.000000
  0.081267 -0.162534  0.040634      2.000000
 -0.040634 -0.081267  0.203168      2.000000
 -0.203168  0.081267  0.040634      2.000000
 -0.101584  0.142218  0.020317      2.000000
 -0.040634  0.162534 -0.081267      2.000000
  0.101584 -0.020317 -0.142218      2.000000
  0.040634  0.081267 -0.162534      2.000000
  0.203168 -0.040634 -0.081267      2.000000
 -0.142218  0.020317  0.101584      2.000000
  0.101584 -0.142218  0.020317      2.000000
  0.020317  0.101584 -0.142218      2.000000
  0.121901 -0.081267  0.000000      2.000000
  0.000000  0.121901 -0.081267      2.000000
 -0.081267  0.000000  0.121901      2.000000
 -0.101584 -0.060950  0.182851      2.000000
  0.060950 -0.182851  0.101584      2.000000
  0.000000 -0.081267  0.121901      2.000000
 -0.182851  0.060950  0.101584      2.000000
 -0.101584  0.182851 -0.060950      2.000000
  0.121901  0.000000 -0.081267      2.000000
  0.182851 -0.101584 -0.060950      2.000000
 -0.060950 -0.101584  0.182851      2.000000
 -0.081267  0.121901  0.000000      2.000000
  0.182851 -0.142218 -0.020317      2.000000
 -0.020317  0.182851 -0.142218      2.000000
 -0.142218 -0.020317  0.182851      2.000000
 -0.040634  0.000000  0.162534      2.000000
  0.182851 -0.020317 -0.142218      2.000000
 -0.162534  0.040634  0.000000      2.000000
  0.000000 -0.040634  0.162534      2.000000
 -0.162534  0.000000  0.040634      2.000000
 -0.142218  0.182851 -0.020317      2.000000
  0.000000 -0.162534  0.040634      2.000000
  0.040634 -0.162534  0.000000      2.000000
 -0.020317 -0.142218  0.182851      2.000000
  0.162534 -0.121901 -0.000000      2.000000
 -0.000000  0.162534 -0.121901      2.000000
 -0.121901 -0.000000  0.162534      2.000000
 -0.060950 -0.020317  0.182851      2.000000
  0.020317 -0.182851  0.060950      2.000000
  0.000000 -0.121901  0.162534      2.000000
 -0.182851  0.020317  0.060950      2.000000
 -0.060950  0.182851 -0.020317      2.000000
  0.162534  0.000000 -0.121901      2.000000
  0.182851 -0.060950 -0.020317      2.000000
 -0.020317 -0.060950  0.182851      2.000000
 -0.121901  0.162534  0.000000      2.000000
  0.182851 -0.101584 -0.020317      2.000000
 -0.020317  0.182851 -0.101584      2.000000
 -0.101584 -0.020317  0.182851      2.000000
 -0.081267  0.000000  0.162534      2.000000
  0.182851 -0.020317 -0.101584      2.000000
 -0.162534  0.081267  0.000000      2.000000
  0.000000 -0.081267  0.162534      2.000000
 -0.162534  0.000000  0.081267      2.000000
 -0.101584  0.182851 -0.020317      2.000000
  0.000000 -0.162534  0.081267      2.000000
  0.081267 -0.162534  0.000000      2.000000
 -0.020317 -0.101584  0.182851      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    365   k-points in BZ     NKDIM =    365   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22273
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.90, 12.90, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.79, 25.79, 25.79 a.u.

 SYSTEM =  Si optical frozen displacement          
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.39  7.39  7.39*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -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 = 0.1E-04   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   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.342E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.45       137.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950363  1.795925 12.288640  0.903190
  Thomas-Fermi vector in A             =   2.078733
 
 Write flags
   LH5          =      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       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 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             4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.001
  -0.02031681  0.02031681  0.02031681       0.003
   0.02031681 -0.02031681  0.02031681       0.003
   0.02031681  0.02031681 -0.02031681       0.003
   0.02031681  0.02031681  0.02031681       0.003
  -0.04063361  0.04063361  0.04063361       0.003
   0.04063361 -0.04063361  0.04063361       0.003
   0.04063361  0.04063361 -0.04063361       0.003
   0.04063361  0.04063361  0.04063361       0.003
  -0.06095042  0.06095042  0.06095042       0.003
   0.06095042 -0.06095042  0.06095042       0.003
   0.06095042  0.06095042 -0.06095042       0.003
   0.06095042  0.06095042  0.06095042       0.003
  -0.08126723  0.08126723  0.08126723       0.003
   0.08126723 -0.08126723  0.08126723       0.003
   0.08126723  0.08126723 -0.08126723       0.003
   0.08126723  0.08126723  0.08126723       0.003
   0.00000000  0.00000000  0.04063361       0.003
   0.04063361  0.00000000  0.00000000       0.003
   0.00000000  0.04063361  0.00000000       0.003
  -0.02031681  0.02031681  0.06095042       0.003
   0.06095042 -0.02031681  0.02031681       0.003
   0.02031681  0.06095042 -0.02031681       0.003
  -0.02031681 -0.02031681  0.06095042       0.003
   0.02031681  0.06095042  0.02031681       0.003
   0.02031681 -0.02031681  0.06095042       0.003
  -0.06095042  0.02031681  0.02031681       0.003
   0.02031681  0.02031681  0.06095042       0.003
   0.06095042  0.02031681 -0.02031681       0.003
   0.02031681 -0.06095042  0.02031681       0.003
   0.06095042  0.02031681  0.02031681       0.003
  -0.02031681  0.06095042  0.02031681       0.003
  -0.04063361  0.04063361  0.08126723       0.003
   0.08126723 -0.04063361  0.04063361       0.003
   0.04063361  0.08126723 -0.04063361       0.003
  -0.04063361 -0.04063361  0.08126723       0.003
   0.04063361  0.08126723  0.04063361       0.003
   0.04063361 -0.04063361  0.08126723       0.003
  -0.08126723  0.04063361  0.04063361       0.003
   0.04063361  0.04063361  0.08126723       0.003
   0.08126723  0.04063361 -0.04063361       0.003
   0.04063361 -0.08126723  0.04063361       0.003
   0.08126723  0.04063361  0.04063361       0.003
  -0.04063361  0.08126723  0.04063361       0.003
  -0.06095042  0.06095042  0.10158403       0.003
   0.10158403 -0.06095042  0.06095042       0.003
   0.06095042  0.10158403 -0.06095042       0.003
  -0.06095042 -0.06095042  0.10158403       0.003
   0.06095042  0.10158403  0.06095042       0.003
   0.06095042 -0.06095042  0.10158403       0.003
  -0.10158403  0.06095042  0.06095042       0.003
   0.06095042  0.06095042  0.10158403       0.003
   0.10158403  0.06095042 -0.06095042       0.003
   0.06095042 -0.10158403  0.06095042       0.003
   0.10158403  0.06095042  0.06095042       0.003
  -0.06095042  0.10158403  0.06095042       0.003
   0.10158403 -0.10158403 -0.06095042       0.003
  -0.06095042  0.10158403 -0.10158403       0.003
  -0.10158403 -0.06095042  0.10158403       0.003
  -0.08126723 -0.08126723  0.12190084       0.003
   0.08126723 -0.24380168  0.08126723       0.003
  -0.10158403  0.10158403 -0.06095042       0.003
  -0.12190084  0.08126723  0.08126723       0.003
   0.08126723  0.08126723 -0.24380168       0.003
  -0.06095042 -0.10158403  0.10158403       0.003
   0.08126723 -0.12190084  0.08126723       0.003
  -0.24380168  0.08126723  0.08126723       0.003
   0.10158403 -0.06095042 -0.10158403       0.003
   0.08126723 -0.08126723 -0.04063361       0.003
  -0.04063361  0.08126723 -0.08126723       0.003
  -0.08126723 -0.04063361  0.08126723       0.003
   0.08126723  0.08126723 -0.04063361       0.003
  -0.08126723 -0.04063361 -0.08126723       0.003
  -0.08126723  0.08126723 -0.04063361       0.003
   0.04063361 -0.08126723 -0.08126723       0.003
  -0.08126723 -0.08126723 -0.04063361       0.003
  -0.04063361 -0.08126723  0.08126723       0.003
  -0.08126723  0.04063361 -0.08126723       0.003
  -0.04063361 -0.08126723 -0.08126723       0.003
   0.08126723 -0.04063361 -0.08126723       0.003
   0.06095042 -0.06095042 -0.02031681       0.003
  -0.02031681  0.06095042 -0.06095042       0.003
  -0.06095042 -0.02031681  0.06095042       0.003
   0.06095042  0.06095042 -0.02031681       0.003
  -0.06095042 -0.02031681 -0.06095042       0.003
  -0.06095042  0.06095042 -0.02031681       0.003
   0.02031681 -0.06095042 -0.06095042       0.003
  -0.06095042 -0.06095042 -0.02031681       0.003
  -0.02031681 -0.06095042  0.06095042       0.003
  -0.06095042  0.02031681 -0.06095042       0.003
  -0.02031681 -0.06095042 -0.06095042       0.003
   0.06095042 -0.02031681 -0.06095042       0.003
   0.04063361 -0.04063361  0.00000000       0.003
   0.00000000  0.04063361 -0.04063361       0.003
  -0.04063361  0.00000000  0.04063361       0.003
   0.04063361  0.04063361  0.00000000       0.003
  -0.04063361  0.00000000 -0.04063361       0.003
   0.00000000 -0.04063361 -0.04063361       0.003
   0.00000000  0.00000000  0.08126723       0.003
   0.08126723  0.00000000  0.00000000       0.003
   0.00000000  0.08126723  0.00000000       0.003
  -0.02031681  0.02031681  0.10158403       0.003
   0.10158403 -0.02031681  0.02031681       0.003
   0.02031681  0.10158403 -0.02031681       0.003
  -0.02031681 -0.02031681  0.10158403       0.003
   0.02031681  0.10158403  0.02031681       0.003
   0.02031681 -0.02031681  0.10158403       0.003
  -0.10158403  0.02031681  0.02031681       0.003
   0.02031681  0.02031681  0.10158403       0.003
   0.10158403  0.02031681 -0.02031681       0.003
   0.02031681 -0.10158403  0.02031681       0.003
   0.10158403  0.02031681  0.02031681       0.003
  -0.02031681  0.10158403  0.02031681       0.003
  -0.04063361  0.04063361  0.12190084       0.003
   0.12190084 -0.04063361  0.04063361       0.003
   0.04063361  0.12190084 -0.04063361       0.003
  -0.04063361 -0.04063361  0.12190084       0.003
   0.04063361  0.12190084  0.04063361       0.003
   0.04063361 -0.04063361  0.12190084       0.003
  -0.12190084  0.04063361  0.04063361       0.003
   0.04063361  0.04063361  0.12190084       0.003
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  -0.10158403  0.14221765  0.02031681       0.003
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  -0.02031681 -0.14221765  0.18285126       0.003
   0.16253445 -0.12190084 -0.00000000       0.003
  -0.00000000  0.16253445 -0.12190084       0.003
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  -0.06095042 -0.02031681  0.18285126       0.003
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   0.00000000 -0.12190084  0.16253445       0.003
  -0.18285126  0.02031681  0.06095042       0.003
  -0.06095042  0.18285126 -0.02031681       0.003
   0.16253445  0.00000000 -0.12190084       0.003
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  -0.12190084  0.16253445  0.00000000       0.003
   0.18285126 -0.10158403 -0.02031681       0.003
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  -0.10158403 -0.02031681  0.18285126       0.003
  -0.08126723  0.00000000  0.16253445       0.003
   0.18285126 -0.02031681 -0.10158403       0.003
  -0.16253445  0.08126723  0.00000000       0.003
   0.00000000 -0.08126723  0.16253445       0.003
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  -0.10158403  0.18285126 -0.02031681       0.003
   0.00000000 -0.16253445  0.08126723       0.003
   0.08126723 -0.16253445  0.00000000       0.003
  -0.02031681 -0.10158403  0.18285126       0.003
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.001
   0.11111111  0.00000000  0.00000000       0.003
   0.00000000  0.11111111  0.00000000       0.003
   0.00000000  0.00000000  0.11111111       0.003
   0.11111111  0.11111111  0.11111111       0.003
   0.22222222  0.00000000  0.00000000       0.003
   0.00000000  0.22222222  0.00000000       0.003
   0.00000000  0.00000000  0.22222222       0.003
   0.22222222  0.22222222  0.22222222       0.003
   0.33333333  0.00000000  0.00000000       0.003
   0.00000000  0.33333333  0.00000000       0.003
   0.00000000  0.00000000  0.33333333       0.003
   0.33333333  0.33333333  0.33333333       0.003
   0.44444444  0.00000000  0.00000000       0.003
   0.00000000  0.44444444  0.00000000       0.003
   0.00000000  0.00000000  0.44444444       0.003
   0.44444444  0.44444444  0.44444444       0.003
   0.11111111  0.11111111  0.00000000       0.003
   0.00000000  0.11111111  0.11111111       0.003
   0.11111111  0.00000000  0.11111111       0.003
   0.22222222  0.11111111  0.00000000       0.003
   0.00000000  0.22222222  0.11111111       0.003
   0.11111111  0.00000000  0.22222222       0.003
   0.11111111  0.11111111 -0.11111111       0.003
   0.22222222  0.11111111  0.22222222       0.003
   0.11111111  0.22222222  0.00000000       0.003
   0.11111111 -0.11111111 -0.11111111       0.003
   0.22222222  0.22222222  0.11111111       0.003
   0.00000000  0.11111111  0.22222222       0.003
  -0.11111111  0.11111111 -0.11111111       0.003
   0.11111111  0.22222222  0.22222222       0.003
   0.22222222  0.00000000  0.11111111       0.003
   0.33333333  0.11111111  0.00000000       0.003
   0.00000000  0.33333333  0.11111111       0.003
   0.11111111  0.00000000  0.33333333       0.003
   0.11111111  0.11111111 -0.22222222       0.003
   0.33333333  0.22222222  0.33333333       0.003
   0.11111111  0.33333333  0.00000000       0.003
   0.22222222 -0.11111111 -0.11111111       0.003
   0.33333333  0.33333333  0.22222222       0.003
   0.00000000  0.11111111  0.33333333       0.003
  -0.11111111  0.22222222 -0.11111111       0.003
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   0.33333333  0.00000000  0.11111111       0.003
   0.44444444  0.11111111  0.00000000       0.003
   0.00000000  0.44444444  0.11111111       0.003
   0.11111111  0.00000000  0.44444444       0.003
   0.11111111  0.11111111 -0.33333333       0.003
   0.44444444  0.33333333  0.44444444       0.003
   0.11111111  0.44444444  0.00000000       0.003
   0.33333333 -0.11111111 -0.11111111       0.003
   0.44444444  0.44444444  0.33333333       0.003
   0.00000000  0.11111111  0.44444444       0.003
  -0.11111111  0.33333333 -0.11111111       0.003
   0.33333333  0.44444444  0.44444444       0.003
   0.44444444  0.00000000  0.11111111       0.003
  -0.44444444  0.11111111  0.00000000       0.003
   0.00000000 -0.44444444  0.11111111       0.003
   0.11111111  0.00000000 -0.44444444       0.003
   0.11111111  0.11111111 -0.44444444       0.003
  -0.44444444  0.44444444 -0.44444444       0.003
   0.11111111 -0.44444444  0.00000000       0.003
   0.44444444 -0.11111111 -0.11111111       0.003
  -0.44444444 -0.44444444  0.44444444       0.003
   0.00000000  0.11111111 -0.44444444       0.003
  -0.11111111  0.44444444 -0.11111111       0.003
   0.44444444 -0.44444444 -0.44444444       0.003
  -0.44444444  0.00000000  0.11111111       0.003
  -0.33333333  0.11111111  0.00000000       0.003
   0.00000000 -0.33333333  0.11111111       0.003
   0.11111111  0.00000000 -0.33333333       0.003
   0.11111111  0.11111111  0.44444444       0.003
  -0.33333333 -0.44444444 -0.33333333       0.003
   0.11111111 -0.33333333  0.00000000       0.003
  -0.44444444 -0.11111111 -0.11111111       0.003
  -0.33333333 -0.33333333 -0.44444444       0.003
   0.00000000  0.11111111 -0.33333333       0.003
  -0.11111111 -0.44444444 -0.11111111       0.003
  -0.44444444 -0.33333333 -0.33333333       0.003
  -0.33333333  0.00000000  0.11111111       0.003
  -0.22222222  0.11111111  0.00000000       0.003
   0.00000000 -0.22222222  0.11111111       0.003
   0.11111111  0.00000000 -0.22222222       0.003
   0.11111111  0.11111111  0.33333333       0.003
  -0.22222222 -0.33333333 -0.22222222       0.003
   0.11111111 -0.22222222  0.00000000       0.003
  -0.33333333 -0.11111111 -0.11111111       0.003
  -0.22222222 -0.22222222 -0.33333333       0.003
   0.00000000  0.11111111 -0.22222222       0.003
  -0.11111111 -0.33333333 -0.11111111       0.003
  -0.33333333 -0.22222222 -0.22222222       0.003
  -0.22222222  0.00000000  0.11111111       0.003
  -0.11111111  0.11111111  0.00000000       0.003
   0.00000000 -0.11111111  0.11111111       0.003
   0.11111111  0.00000000 -0.11111111       0.003
   0.11111111  0.11111111  0.22222222       0.003
  -0.11111111 -0.22222222 -0.11111111       0.003
  -0.22222222 -0.11111111 -0.11111111       0.003
   0.22222222  0.22222222  0.00000000       0.003
   0.00000000  0.22222222  0.22222222       0.003
   0.22222222  0.00000000  0.22222222       0.003
   0.33333333  0.22222222  0.00000000       0.003
   0.00000000  0.33333333  0.22222222       0.003
   0.22222222  0.00000000  0.33333333       0.003
   0.22222222  0.22222222 -0.11111111       0.003
   0.33333333  0.11111111  0.33333333       0.003
   0.22222222  0.33333333  0.00000000       0.003
   0.11111111 -0.22222222 -0.22222222       0.003
   0.33333333  0.33333333  0.11111111       0.003
   0.00000000  0.22222222  0.33333333       0.003
  -0.22222222  0.11111111 -0.22222222       0.003
   0.11111111  0.33333333  0.33333333       0.003
   0.33333333  0.00000000  0.22222222       0.003
   0.44444444  0.22222222  0.00000000       0.003
   0.00000000  0.44444444  0.22222222       0.003
   0.22222222  0.00000000  0.44444444       0.003
   0.22222222  0.22222222 -0.22222222       0.003
   0.44444444  0.22222222  0.44444444       0.003
   0.22222222  0.44444444  0.00000000       0.003
   0.22222222 -0.22222222 -0.22222222       0.003
   0.44444444  0.44444444  0.22222222       0.003
   0.00000000  0.22222222  0.44444444       0.003
  -0.22222222  0.22222222 -0.22222222       0.003
   0.22222222  0.44444444  0.44444444       0.003
   0.44444444  0.00000000  0.22222222       0.003
  -0.44444444  0.22222222  0.00000000       0.003
   0.00000000 -0.44444444  0.22222222       0.003
   0.22222222  0.00000000 -0.44444444       0.003
   0.22222222  0.22222222 -0.33333333       0.003
  -0.44444444  0.33333333 -0.44444444       0.003
   0.22222222 -0.44444444  0.00000000       0.003
   0.33333333 -0.22222222 -0.22222222       0.003
  -0.44444444 -0.44444444  0.33333333       0.003
   0.00000000  0.22222222 -0.44444444       0.003
  -0.22222222  0.33333333 -0.22222222       0.003
   0.33333333 -0.44444444 -0.44444444       0.003
  -0.44444444  0.00000000  0.22222222       0.003
  -0.33333333  0.22222222  0.00000000       0.003
   0.00000000 -0.33333333  0.22222222       0.003
   0.22222222  0.00000000 -0.33333333       0.003
   0.22222222  0.22222222 -0.44444444       0.003
  -0.33333333  0.44444444 -0.33333333       0.003
   0.22222222 -0.33333333  0.00000000       0.003
   0.44444444 -0.22222222 -0.22222222       0.003
  -0.33333333 -0.33333333  0.44444444       0.003
   0.00000000  0.22222222 -0.33333333       0.003
  -0.22222222  0.44444444 -0.22222222       0.003
   0.44444444 -0.33333333 -0.33333333       0.003
  -0.33333333  0.00000000  0.22222222       0.003
  -0.22222222  0.22222222  0.00000000       0.003
   0.00000000 -0.22222222  0.22222222       0.003
   0.22222222  0.00000000 -0.22222222       0.003
   0.22222222  0.22222222  0.44444444       0.003
  -0.22222222 -0.44444444 -0.22222222       0.003
  -0.44444444 -0.22222222 -0.22222222       0.003
   0.33333333  0.33333333  0.00000000       0.003
   0.00000000  0.33333333  0.33333333       0.003
   0.33333333  0.00000000  0.33333333       0.003
   0.44444444  0.33333333  0.00000000       0.003
   0.00000000  0.44444444  0.33333333       0.003
   0.33333333  0.00000000  0.44444444       0.003
   0.33333333  0.33333333 -0.11111111       0.003
   0.44444444  0.11111111  0.44444444       0.003
   0.33333333  0.44444444  0.00000000       0.003
   0.11111111 -0.33333333 -0.33333333       0.003
   0.44444444  0.44444444  0.11111111       0.003
   0.00000000  0.33333333  0.44444444       0.003
  -0.33333333  0.11111111 -0.33333333       0.003
   0.11111111  0.44444444  0.44444444       0.003
   0.44444444  0.00000000  0.33333333       0.003
  -0.44444444  0.33333333  0.00000000       0.003
   0.00000000 -0.44444444  0.33333333       0.003
   0.33333333  0.00000000 -0.44444444       0.003
   0.33333333  0.33333333 -0.22222222       0.003
  -0.44444444  0.22222222 -0.44444444       0.003
   0.33333333 -0.44444444  0.00000000       0.003
   0.22222222 -0.33333333 -0.33333333       0.003
  -0.44444444 -0.44444444  0.22222222       0.003
   0.00000000  0.33333333 -0.44444444       0.003
  -0.33333333  0.22222222 -0.33333333       0.003
   0.22222222 -0.44444444 -0.44444444       0.003
  -0.44444444  0.00000000  0.33333333       0.003
  -0.33333333  0.33333333  0.00000000       0.003
   0.00000000 -0.33333333  0.33333333       0.003
   0.33333333  0.00000000 -0.33333333       0.003
   0.33333333  0.33333333 -0.33333333       0.003
  -0.33333333  0.33333333 -0.33333333       0.003
   0.33333333 -0.33333333 -0.33333333       0.003
   0.44444444  0.44444444  0.00000000       0.003
   0.00000000  0.44444444  0.44444444       0.003
   0.44444444  0.00000000  0.44444444       0.003
  -0.44444444  0.44444444  0.00000000       0.003
   0.00000000 -0.44444444  0.44444444       0.003
   0.44444444  0.00000000 -0.44444444       0.003
   0.44444444  0.44444444 -0.11111111       0.003
  -0.44444444  0.11111111 -0.44444444       0.003
   0.11111111 -0.44444444 -0.44444444       0.003
   0.33333333  0.22222222  0.11111111       0.003
   0.11111111  0.33333333  0.22222222       0.003
   0.22222222  0.11111111  0.33333333       0.003
   0.22222222  0.11111111 -0.11111111       0.003
   0.33333333  0.11111111  0.22222222       0.003
   0.11111111 -0.22222222 -0.11111111       0.003
   0.11111111  0.22222222 -0.11111111       0.003
   0.11111111 -0.11111111 -0.22222222       0.003
   0.22222222  0.33333333  0.11111111       0.003
  -0.11111111  0.11111111 -0.22222222       0.003
  -0.22222222  0.11111111 -0.11111111       0.003
   0.11111111  0.22222222  0.33333333       0.003
   0.44444444  0.22222222  0.11111111       0.003
   0.11111111  0.44444444  0.22222222       0.003
   0.22222222  0.11111111  0.44444444       0.003
   0.22222222  0.11111111 -0.22222222       0.003
   0.44444444  0.22222222  0.33333333       0.003
   0.11111111 -0.33333333 -0.11111111       0.003
   0.11111111  0.33333333 -0.11111111       0.003
   0.22222222 -0.11111111 -0.22222222       0.003
  -0.33333333 -0.22222222 -0.44444444       0.003
   0.33333333  0.44444444  0.22222222       0.003
  -0.11111111  0.11111111 -0.33333333       0.003
  -0.22222222  0.22222222  0.11111111       0.003
  -0.11111111  0.11111111  0.33333333       0.003
  -0.22222222  0.22222222 -0.11111111       0.003
  -0.44444444 -0.33333333 -0.22222222       0.003
   0.22222222  0.33333333  0.44444444       0.003
  -0.33333333 -0.11111111  0.11111111       0.003
   0.11111111 -0.22222222  0.22222222       0.003
   0.33333333 -0.11111111  0.11111111       0.003
  -0.11111111 -0.22222222  0.22222222       0.003
  -0.22222222 -0.44444444 -0.33333333       0.003
  -0.44444444 -0.11111111 -0.22222222       0.003
  -0.22222222 -0.44444444 -0.11111111       0.003
  -0.11111111 -0.22222222 -0.44444444       0.003
  -0.44444444  0.22222222  0.11111111       0.003
   0.11111111 -0.44444444  0.22222222       0.003
   0.22222222  0.11111111 -0.44444444       0.003
   0.22222222  0.11111111 -0.33333333       0.003
  -0.44444444  0.33333333  0.44444444       0.003
   0.11111111 -0.44444444 -0.11111111       0.003
   0.11111111  0.44444444 -0.11111111       0.003
   0.33333333 -0.11111111 -0.22222222       0.003
  -0.44444444 -0.33333333  0.44444444       0.003
   0.44444444 -0.44444444  0.33333333       0.003
  -0.11111111  0.11111111 -0.44444444       0.003
  -0.33333333  0.22222222  0.11111111       0.003
  -0.11111111  0.11111111  0.44444444       0.003
  -0.22222222  0.33333333 -0.11111111       0.003
   0.44444444 -0.44444444 -0.33333333       0.003
   0.33333333  0.44444444 -0.44444444       0.003
  -0.44444444 -0.11111111  0.11111111       0.003
   0.11111111 -0.33333333  0.22222222       0.003
   0.44444444 -0.11111111  0.11111111       0.003
  -0.11111111 -0.22222222  0.33333333       0.003
  -0.33333333  0.44444444 -0.44444444       0.003
   0.44444444 -0.11111111 -0.22222222       0.003
  -0.22222222  0.44444444 -0.11111111       0.003
  -0.11111111 -0.22222222  0.44444444       0.003
   0.44444444  0.33333333  0.11111111       0.003
   0.11111111  0.44444444  0.33333333       0.003
   0.33333333  0.11111111  0.44444444       0.003
   0.33333333  0.22222222 -0.11111111       0.003
   0.44444444  0.11111111  0.33333333       0.003
   0.11111111 -0.33333333 -0.22222222       0.003
   0.22222222  0.33333333 -0.11111111       0.003
   0.11111111 -0.22222222 -0.33333333       0.003
   0.33333333  0.44444444  0.11111111       0.003
  -0.22222222  0.11111111 -0.33333333       0.003
  -0.33333333  0.11111111 -0.22222222       0.003
   0.11111111  0.33333333  0.44444444       0.003
  -0.44444444  0.33333333  0.11111111       0.003
   0.11111111 -0.44444444  0.33333333       0.003
   0.33333333  0.11111111 -0.44444444       0.003
   0.33333333  0.22222222 -0.22222222       0.003
  -0.44444444  0.22222222  0.44444444       0.003
   0.11111111 -0.44444444 -0.22222222       0.003
   0.22222222  0.44444444 -0.11111111       0.003
   0.22222222 -0.22222222 -0.33333333       0.003
  -0.44444444 -0.22222222  0.44444444       0.003
   0.44444444 -0.44444444  0.22222222       0.003
  -0.22222222  0.11111111 -0.44444444       0.003
  -0.22222222  0.33333333  0.22222222       0.003
  -0.11111111  0.22222222  0.44444444       0.003
  -0.33333333  0.22222222 -0.22222222       0.003
   0.44444444 -0.44444444 -0.22222222       0.003
   0.22222222  0.44444444 -0.44444444       0.003
  -0.44444444 -0.22222222  0.11111111       0.003
   0.22222222 -0.22222222  0.33333333       0.003
   0.44444444 -0.11111111  0.22222222       0.003
  -0.22222222 -0.33333333  0.22222222       0.003
  -0.22222222  0.44444444 -0.44444444       0.003
   0.44444444 -0.11111111 -0.33333333       0.003
  -0.33333333  0.44444444 -0.11111111       0.003
  -0.11111111 -0.33333333  0.44444444       0.003
  -0.33333333  0.33333333  0.11111111       0.003
   0.11111111 -0.33333333  0.33333333       0.003
   0.33333333  0.11111111 -0.33333333       0.003
   0.33333333  0.22222222 -0.33333333       0.003
  -0.33333333  0.33333333 -0.44444444       0.003
   0.11111111  0.44444444 -0.22222222       0.003
   0.22222222 -0.44444444 -0.11111111       0.003
   0.33333333 -0.22222222 -0.33333333       0.003
   0.44444444 -0.33333333  0.33333333       0.003
  -0.44444444 -0.33333333  0.33333333       0.003
  -0.22222222  0.11111111  0.44444444       0.003
  -0.33333333  0.33333333  0.22222222       0.003
  -0.11111111  0.22222222 -0.44444444       0.003
  -0.33333333  0.33333333 -0.22222222       0.003
   0.33333333  0.44444444 -0.33333333       0.003
   0.33333333 -0.44444444 -0.33333333       0.003
   0.44444444 -0.22222222  0.11111111       0.003
   0.22222222 -0.33333333  0.33333333       0.003
  -0.44444444 -0.11111111  0.22222222       0.003
  -0.22222222 -0.33333333  0.33333333       0.003
  -0.33333333  0.33333333  0.44444444       0.003
   0.33333333 -0.11111111 -0.33333333       0.003
  -0.33333333  0.33333333 -0.11111111       0.003
  -0.11111111 -0.33333333  0.33333333       0.003
  -0.22222222  0.33333333  0.11111111       0.003
   0.11111111 -0.22222222  0.33333333       0.003
   0.33333333  0.11111111 -0.22222222       0.003
   0.33333333  0.22222222 -0.44444444       0.003
  -0.22222222  0.44444444 -0.33333333       0.003
   0.11111111  0.33333333 -0.22222222       0.003
   0.44444444 -0.22222222 -0.33333333       0.003
   0.33333333 -0.44444444  0.22222222       0.003
  -0.22222222  0.11111111  0.33333333       0.003
  -0.44444444  0.33333333  0.22222222       0.003
   0.22222222  0.33333333 -0.44444444       0.003
   0.33333333 -0.22222222  0.11111111       0.003
  -0.44444444  0.44444444  0.11111111       0.003
   0.11111111 -0.44444444  0.44444444       0.003
   0.44444444  0.11111111 -0.44444444       0.003
   0.44444444  0.33333333 -0.11111111       0.003
  -0.44444444  0.11111111  0.44444444       0.003
   0.11111111 -0.44444444 -0.33333333       0.003
   0.33333333  0.44444444 -0.11111111       0.003
   0.11111111 -0.33333333 -0.44444444       0.003
   0.44444444 -0.44444444  0.11111111       0.003
  -0.33333333  0.11111111 -0.44444444       0.003
  -0.44444444  0.11111111 -0.33333333       0.003
   0.11111111  0.44444444 -0.44444444       0.003
  -0.33333333  0.44444444  0.11111111       0.003
   0.11111111 -0.33333333  0.44444444       0.003
   0.44444444  0.11111111 -0.33333333       0.003
   0.44444444  0.33333333 -0.22222222       0.003
  -0.33333333  0.22222222 -0.44444444       0.003
   0.11111111  0.44444444 -0.33333333       0.003
   0.22222222 -0.33333333 -0.44444444       0.003
   0.44444444 -0.22222222  0.33333333       0.003
  -0.33333333  0.11111111  0.44444444       0.003
  -0.22222222  0.44444444  0.33333333       0.003
   0.33333333  0.44444444 -0.22222222       0.003
   0.44444444 -0.33333333  0.11111111       0.003
  -0.33333333  0.44444444  0.22222222       0.003
   0.22222222 -0.33333333  0.44444444       0.003
   0.44444444  0.22222222 -0.33333333       0.003
   0.44444444  0.22222222 -0.22222222       0.003
  -0.33333333  0.22222222  0.44444444       0.003
   0.22222222 -0.44444444 -0.22222222       0.003
   0.22222222  0.44444444 -0.22222222       0.003
   0.22222222 -0.22222222 -0.44444444       0.003
   0.44444444 -0.33333333  0.22222222       0.003
  -0.22222222  0.22222222 -0.44444444       0.003
  -0.44444444  0.22222222 -0.22222222       0.003
   0.22222222  0.44444444 -0.33333333       0.003
 
 position of ions in fractional coordinates (direct lattice) 
   0.00731405  0.99268595  0.99268595
   0.24268595  0.25731405  0.25731405
 
 position of ions in cartesian coordinates  (Angst):
   5.42892591  2.73446296  2.73446296
   1.40723148  1.36723148  1.36723148
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.1111 0.0000 0.0000  plane waves:    1209
 k-point     3 :   0.0000 0.1111 0.0000  plane waves:    1209
 k-point     4 :   0.0000 0.0000 0.1111  plane waves:    1209
 k-point     5 :   0.1111 0.1111 0.1111  plane waves:    1209
 k-point     6 :   0.2222 0.0000 0.0000  plane waves:    1197
 k-point     7 :   0.0000 0.2222 0.0000  plane waves:    1197
 k-point     8 :   0.0000 0.0000 0.2222  plane waves:    1197
 k-point     9 :   0.2222 0.2222 0.2222  plane waves:    1197
 k-point    10 :   0.3333 0.0000 0.0000  plane waves:    1194
 k-point    11 :   0.0000 0.3333 0.0000  plane waves:    1194
 k-point    12 :   0.0000 0.0000 0.3333  plane waves:    1194
 k-point    13 :   0.3333 0.3333 0.3333  plane waves:    1194
 k-point    14 :   0.4444 0.0000 0.0000  plane waves:    1182
 k-point    15 :   0.0000 0.4444 0.0000  plane waves:    1182
 k-point    16 :   0.0000 0.0000 0.4444  plane waves:    1182
 k-point    17 :   0.4444 0.4444 0.4444  plane waves:    1182
 k-point    18 :   0.1111 0.1111 0.0000  plane waves:    1219
 k-point    19 :   0.0000 0.1111 0.1111  plane waves:    1219
 k-point    20 :   0.1111 0.0000 0.1111  plane waves:    1219
 k-point    21 :   0.2222 0.1111 0.0000  plane waves:    1202
 k-point    22 :   0.0000 0.2222 0.1111  plane waves:    1202
 k-point    23 :   0.1111 0.0000 0.2222  plane waves:    1202
 k-point    24 :   0.1111 0.1111-0.1111  plane waves:    1202
 k-point    25 :   0.2222 0.1111 0.2222  plane waves:    1202
 k-point    26 :   0.1111 0.2222 0.0000  plane waves:    1202
 k-point    27 :   0.1111-0.1111-0.1111  plane waves:    1202
 k-point    28 :   0.2222 0.2222 0.1111  plane waves:    1202
 k-point    29 :   0.0000 0.1111 0.2222  plane waves:    1202
 k-point    30 :  -0.1111 0.1111-0.1111  plane waves:    1202
 k-point    31 :   0.1111 0.2222 0.2222  plane waves:    1202
 k-point    32 :   0.2222 0.0000 0.1111  plane waves:    1202
 k-point    33 :   0.3333 0.1111 0.0000  plane waves:    1206
 k-point    34 :   0.0000 0.3333 0.1111  plane waves:    1206
 k-point    35 :   0.1111 0.0000 0.3333  plane waves:    1206
 k-point    36 :   0.1111 0.1111-0.2222  plane waves:    1206
 k-point    37 :   0.3333 0.2222 0.3333  plane waves:    1206
 k-point    38 :   0.1111 0.3333 0.0000  plane waves:    1206
 k-point    39 :   0.2222-0.1111-0.1111  plane waves:    1206
 k-point    40 :   0.3333 0.3333 0.2222  plane waves:    1206
 k-point    41 :   0.0000 0.1111 0.3333  plane waves:    1206
 k-point    42 :  -0.1111 0.2222-0.1111  plane waves:    1206
 k-point    43 :   0.2222 0.3333 0.3333  plane waves:    1206
 k-point    44 :   0.3333 0.0000 0.1111  plane waves:    1206
 k-point    45 :   0.4444 0.1111 0.0000  plane waves:    1197
 k-point    46 :   0.0000 0.4444 0.1111  plane waves:    1197
 k-point    47 :   0.1111 0.0000 0.4444  plane waves:    1197
 k-point    48 :   0.1111 0.1111-0.3333  plane waves:    1197
 k-point    49 :   0.4444 0.3333 0.4444  plane waves:    1197
 k-point    50 :   0.1111 0.4444 0.0000  plane waves:    1197
 k-point    51 :   0.3333-0.1111-0.1111  plane waves:    1197
 k-point    52 :   0.4444 0.4444 0.3333  plane waves:    1197
 k-point    53 :   0.0000 0.1111 0.4444  plane waves:    1197
 k-point    54 :  -0.1111 0.3333-0.1111  plane waves:    1197
 k-point    55 :   0.3333 0.4444 0.4444  plane waves:    1197
 k-point    56 :   0.4444 0.0000 0.1111  plane waves:    1197
 k-point    57 :  -0.4444 0.1111 0.0000  plane waves:    1197
 k-point    58 :   0.0000-0.4444 0.1111  plane waves:    1197
 k-point    59 :   0.1111 0.0000-0.4444  plane waves:    1197
 k-point    60 :   0.1111 0.1111-0.4444  plane waves:    1197
 k-point    61 :  -0.4444 0.4444-0.4444  plane waves:    1197
 k-point    62 :   0.1111-0.4444 0.0000  plane waves:    1197
 k-point    63 :   0.4444-0.1111-0.1111  plane waves:    1197
 k-point    64 :  -0.4444-0.4444 0.4444  plane waves:    1197
 k-point    65 :   0.0000 0.1111-0.4444  plane waves:    1197
 k-point    66 :  -0.1111 0.4444-0.1111  plane waves:    1197
 k-point    67 :   0.4444-0.4444-0.4444  plane waves:    1197
 k-point    68 :  -0.4444 0.0000 0.1111  plane waves:    1197
 k-point    69 :  -0.3333 0.1111 0.0000  plane waves:    1200
 k-point    70 :   0.0000-0.3333 0.1111  plane waves:    1200
 k-point    71 :   0.1111 0.0000-0.3333  plane waves:    1200
 k-point    72 :   0.1111 0.1111 0.4444  plane waves:    1200
 k-point    73 :  -0.3333-0.4444-0.3333  plane waves:    1200
 k-point    74 :   0.1111-0.3333 0.0000  plane waves:    1200
 k-point    75 :  -0.4444-0.1111-0.1111  plane waves:    1200
 k-point    76 :  -0.3333-0.3333-0.4444  plane waves:    1200
 k-point    77 :   0.0000 0.1111-0.3333  plane waves:    1200
 k-point    78 :  -0.1111-0.4444-0.1111  plane waves:    1200
 k-point    79 :  -0.4444-0.3333-0.3333  plane waves:    1200
 k-point    80 :  -0.3333 0.0000 0.1111  plane waves:    1200
 k-point    81 :  -0.2222 0.1111 0.0000  plane waves:    1200
 k-point    82 :   0.0000-0.2222 0.1111  plane waves:    1200
 k-point    83 :   0.1111 0.0000-0.2222  plane waves:    1200
 k-point    84 :   0.1111 0.1111 0.3333  plane waves:    1200
 k-point    85 :  -0.2222-0.3333-0.2222  plane waves:    1200
 k-point    86 :   0.1111-0.2222 0.0000  plane waves:    1200
 k-point    87 :  -0.3333-0.1111-0.1111  plane waves:    1200
 k-point    88 :  -0.2222-0.2222-0.3333  plane waves:    1200
 k-point    89 :   0.0000 0.1111-0.2222  plane waves:    1200
 k-point    90 :  -0.1111-0.3333-0.1111  plane waves:    1200
 k-point    91 :  -0.3333-0.2222-0.2222  plane waves:    1200
 k-point    92 :  -0.2222 0.0000 0.1111  plane waves:    1200
 k-point    93 :  -0.1111 0.1111 0.0000  plane waves:    1207
 k-point    94 :   0.0000-0.1111 0.1111  plane waves:    1207
 k-point    95 :   0.1111 0.0000-0.1111  plane waves:    1207
 k-point    96 :   0.1111 0.1111 0.2222  plane waves:    1207
 k-point    97 :  -0.1111-0.2222-0.1111  plane waves:    1207
 k-point    98 :  -0.2222-0.1111-0.1111  plane waves:    1207
 k-point    99 :   0.2222 0.2222 0.0000  plane waves:    1199
 k-point   100 :   0.0000 0.2222 0.2222  plane waves:    1199
 k-point   101 :   0.2222 0.0000 0.2222  plane waves:    1199
 k-point   102 :   0.3333 0.2222 0.0000  plane waves:    1212
 k-point   103 :   0.0000 0.3333 0.2222  plane waves:    1212
 k-point   104 :   0.2222 0.0000 0.3333  plane waves:    1212
 k-point   105 :   0.2222 0.2222-0.1111  plane waves:    1212
 k-point   106 :   0.3333 0.1111 0.3333  plane waves:    1212
 k-point   107 :   0.2222 0.3333 0.0000  plane waves:    1212
 k-point   108 :   0.1111-0.2222-0.2222  plane waves:    1212
 k-point   109 :   0.3333 0.3333 0.1111  plane waves:    1212
 k-point   110 :   0.0000 0.2222 0.3333  plane waves:    1212
 k-point   111 :  -0.2222 0.1111-0.2222  plane waves:    1212
 k-point   112 :   0.1111 0.3333 0.3333  plane waves:    1212
 k-point   113 :   0.3333 0.0000 0.2222  plane waves:    1212
 k-point   114 :   0.4444 0.2222 0.0000  plane waves:    1196
 k-point   115 :   0.0000 0.4444 0.2222  plane waves:    1196
 k-point   116 :   0.2222 0.0000 0.4444  plane waves:    1196
 k-point   117 :   0.2222 0.2222-0.2222  plane waves:    1196
 k-point   118 :   0.4444 0.2222 0.4444  plane waves:    1196
 k-point   119 :   0.2222 0.4444 0.0000  plane waves:    1196
 k-point   120 :   0.2222-0.2222-0.2222  plane waves:    1196
 k-point   121 :   0.4444 0.4444 0.2222  plane waves:    1196
 k-point   122 :   0.0000 0.2222 0.4444  plane waves:    1196
 k-point   123 :  -0.2222 0.2222-0.2222  plane waves:    1196
 k-point   124 :   0.2222 0.4444 0.4444  plane waves:    1196
 k-point   125 :   0.4444 0.0000 0.2222  plane waves:    1196
 k-point   126 :  -0.4444 0.2222 0.0000  plane waves:    1200
 k-point   127 :   0.0000-0.4444 0.2222  plane waves:    1200
 k-point   128 :   0.2222 0.0000-0.4444  plane waves:    1200
 k-point   129 :   0.2222 0.2222-0.3333  plane waves:    1200
 k-point   130 :  -0.4444 0.3333-0.4444  plane waves:    1200
 k-point   131 :   0.2222-0.4444 0.0000  plane waves:    1200
 k-point   132 :   0.3333-0.2222-0.2222  plane waves:    1200
 k-point   133 :  -0.4444-0.4444 0.3333  plane waves:    1200
 k-point   134 :   0.0000 0.2222-0.4444  plane waves:    1200
 k-point   135 :  -0.2222 0.3333-0.2222  plane waves:    1200
 k-point   136 :   0.3333-0.4444-0.4444  plane waves:    1200
 k-point   137 :  -0.4444 0.0000 0.2222  plane waves:    1200
 k-point   138 :  -0.3333 0.2222 0.0000  plane waves:    1190
 k-point   139 :   0.0000-0.3333 0.2222  plane waves:    1190
 k-point   140 :   0.2222 0.0000-0.3333  plane waves:    1190
 k-point   141 :   0.2222 0.2222-0.4444  plane waves:    1190
 k-point   142 :  -0.3333 0.4444-0.3333  plane waves:    1190
 k-point   143 :   0.2222-0.3333 0.0000  plane waves:    1190
 k-point   144 :   0.4444-0.2222-0.2222  plane waves:    1190
 k-point   145 :  -0.3333-0.3333 0.4444  plane waves:    1190
 k-point   146 :   0.0000 0.2222-0.3333  plane waves:    1190
 k-point   147 :  -0.2222 0.4444-0.2222  plane waves:    1190
 k-point   148 :   0.4444-0.3333-0.3333  plane waves:    1190
 k-point   149 :  -0.3333 0.0000 0.2222  plane waves:    1190
 k-point   150 :  -0.2222 0.2222 0.0000  plane waves:    1195
 k-point   151 :   0.0000-0.2222 0.2222  plane waves:    1195
 k-point   152 :   0.2222 0.0000-0.2222  plane waves:    1195
 k-point   153 :   0.2222 0.2222 0.4444  plane waves:    1195
 k-point   154 :  -0.2222-0.4444-0.2222  plane waves:    1195
 k-point   155 :  -0.4444-0.2222-0.2222  plane waves:    1195
 k-point   156 :   0.3333 0.3333 0.0000  plane waves:    1218
 k-point   157 :   0.0000 0.3333 0.3333  plane waves:    1218
 k-point   158 :   0.3333 0.0000 0.3333  plane waves:    1218
 k-point   159 :   0.4444 0.3333 0.0000  plane waves:    1203
 k-point   160 :   0.0000 0.4444 0.3333  plane waves:    1203
 k-point   161 :   0.3333 0.0000 0.4444  plane waves:    1203
 k-point   162 :   0.3333 0.3333-0.1111  plane waves:    1203
 k-point   163 :   0.4444 0.1111 0.4444  plane waves:    1203
 k-point   164 :   0.3333 0.4444 0.0000  plane waves:    1203
 k-point   165 :   0.1111-0.3333-0.3333  plane waves:    1203
 k-point   166 :   0.4444 0.4444 0.1111  plane waves:    1203
 k-point   167 :   0.0000 0.3333 0.4444  plane waves:    1203
 k-point   168 :  -0.3333 0.1111-0.3333  plane waves:    1203
 k-point   169 :   0.1111 0.4444 0.4444  plane waves:    1203
 k-point   170 :   0.4444 0.0000 0.3333  plane waves:    1203
 k-point   171 :  -0.4444 0.3333 0.0000  plane waves:    1196
 k-point   172 :   0.0000-0.4444 0.3333  plane waves:    1196
 k-point   173 :   0.3333 0.0000-0.4444  plane waves:    1196
 k-point   174 :   0.3333 0.3333-0.2222  plane waves:    1196
 k-point   175 :  -0.4444 0.2222-0.4444  plane waves:    1196
 k-point   176 :   0.3333-0.4444 0.0000  plane waves:    1196
 k-point   177 :   0.2222-0.3333-0.3333  plane waves:    1196
 k-point   178 :  -0.4444-0.4444 0.2222  plane waves:    1196
 k-point   179 :   0.0000 0.3333-0.4444  plane waves:    1196
 k-point   180 :  -0.3333 0.2222-0.3333  plane waves:    1196
 k-point   181 :   0.2222-0.4444-0.4444  plane waves:    1196
 k-point   182 :  -0.4444 0.0000 0.3333  plane waves:    1196
 k-point   183 :  -0.3333 0.3333 0.0000  plane waves:    1196
 k-point   184 :   0.0000-0.3333 0.3333  plane waves:    1196
 k-point   185 :   0.3333 0.0000-0.3333  plane waves:    1196
 k-point   186 :   0.3333 0.3333-0.3333  plane waves:    1196
 k-point   187 :  -0.3333 0.3333-0.3333  plane waves:    1196
 k-point   188 :   0.3333-0.3333-0.3333  plane waves:    1196
 k-point   189 :   0.4444 0.4444 0.0000  plane waves:    1190
 k-point   190 :   0.0000 0.4444 0.4444  plane waves:    1190
 k-point   191 :   0.4444 0.0000 0.4444  plane waves:    1190
 k-point   192 :  -0.4444 0.4444 0.0000  plane waves:    1190
 k-point   193 :   0.0000-0.4444 0.4444  plane waves:    1190
 k-point   194 :   0.4444 0.0000-0.4444  plane waves:    1190
 k-point   195 :   0.4444 0.4444-0.1111  plane waves:    1190
 k-point   196 :  -0.4444 0.1111-0.4444  plane waves:    1190
 k-point   197 :   0.1111-0.4444-0.4444  plane waves:    1190
 k-point   198 :   0.3333 0.2222 0.1111  plane waves:    1206
 k-point   199 :   0.1111 0.3333 0.2222  plane waves:    1206
 k-point   200 :   0.2222 0.1111 0.3333  plane waves:    1206
 k-point   201 :   0.2222 0.1111-0.1111  plane waves:    1206
 k-point   202 :   0.3333 0.1111 0.2222  plane waves:    1206
 k-point   203 :   0.1111-0.2222-0.1111  plane waves:    1206
 k-point   204 :   0.1111 0.2222-0.1111  plane waves:    1206
 k-point   205 :   0.1111-0.1111-0.2222  plane waves:    1206
 k-point   206 :   0.2222 0.3333 0.1111  plane waves:    1206
 k-point   207 :  -0.1111 0.1111-0.2222  plane waves:    1206
 k-point   208 :  -0.2222 0.1111-0.1111  plane waves:    1206
 k-point   209 :   0.1111 0.2222 0.3333  plane waves:    1206
 k-point   210 :   0.4444 0.2222 0.1111  plane waves:    1195
 k-point   211 :   0.1111 0.4444 0.2222  plane waves:    1195
 k-point   212 :   0.2222 0.1111 0.4444  plane waves:    1195
 k-point   213 :   0.2222 0.1111-0.2222  plane waves:    1195
 k-point   214 :   0.4444 0.2222 0.3333  plane waves:    1195
 k-point   215 :   0.1111-0.3333-0.1111  plane waves:    1195
 k-point   216 :   0.1111 0.3333-0.1111  plane waves:    1195
 k-point   217 :   0.2222-0.1111-0.2222  plane waves:    1195
 k-point   218 :  -0.3333-0.2222-0.4444  plane waves:    1195
 k-point   219 :   0.3333 0.4444 0.2222  plane waves:    1195
 k-point   220 :  -0.1111 0.1111-0.3333  plane waves:    1195
 k-point   221 :  -0.2222 0.2222 0.1111  plane waves:    1195
 k-point   222 :  -0.1111 0.1111 0.3333  plane waves:    1195
 k-point   223 :  -0.2222 0.2222-0.1111  plane waves:    1195
 k-point   224 :  -0.4444-0.3333-0.2222  plane waves:    1195
 k-point   225 :   0.2222 0.3333 0.4444  plane waves:    1195
 k-point   226 :  -0.3333-0.1111 0.1111  plane waves:    1195
 k-point   227 :   0.1111-0.2222 0.2222  plane waves:    1195
 k-point   228 :   0.3333-0.1111 0.1111  plane waves:    1195
 k-point   229 :  -0.1111-0.2222 0.2222  plane waves:    1195
 k-point   230 :  -0.2222-0.4444-0.3333  plane waves:    1195
 k-point   231 :  -0.4444-0.1111-0.2222  plane waves:    1195
 k-point   232 :  -0.2222-0.4444-0.1111  plane waves:    1195
 k-point   233 :  -0.1111-0.2222-0.4444  plane waves:    1195
 k-point   234 :  -0.4444 0.2222 0.1111  plane waves:    1192
 k-point   235 :   0.1111-0.4444 0.2222  plane waves:    1192
 k-point   236 :   0.2222 0.1111-0.4444  plane waves:    1192
 k-point   237 :   0.2222 0.1111-0.3333  plane waves:    1192
 k-point   238 :  -0.4444 0.3333 0.4444  plane waves:    1192
 k-point   239 :   0.1111-0.4444-0.1111  plane waves:    1192
 k-point   240 :   0.1111 0.4444-0.1111  plane waves:    1192
 k-point   241 :   0.3333-0.1111-0.2222  plane waves:    1192
 k-point   242 :  -0.4444-0.3333 0.4444  plane waves:    1192
 k-point   243 :   0.4444-0.4444 0.3333  plane waves:    1192
 k-point   244 :  -0.1111 0.1111-0.4444  plane waves:    1192
 k-point   245 :  -0.3333 0.2222 0.1111  plane waves:    1192
 k-point   246 :  -0.1111 0.1111 0.4444  plane waves:    1192
 k-point   247 :  -0.2222 0.3333-0.1111  plane waves:    1192
 k-point   248 :   0.4444-0.4444-0.3333  plane waves:    1192
 k-point   249 :   0.3333 0.4444-0.4444  plane waves:    1192
 k-point   250 :  -0.4444-0.1111 0.1111  plane waves:    1192
 k-point   251 :   0.1111-0.3333 0.2222  plane waves:    1192
 k-point   252 :   0.4444-0.1111 0.1111  plane waves:    1192
 k-point   253 :  -0.1111-0.2222 0.3333  plane waves:    1192
 k-point   254 :  -0.3333 0.4444-0.4444  plane waves:    1192
 k-point   255 :   0.4444-0.1111-0.2222  plane waves:    1192
 k-point   256 :  -0.2222 0.4444-0.1111  plane waves:    1192
 k-point   257 :  -0.1111-0.2222 0.4444  plane waves:    1192
 k-point   258 :   0.4444 0.3333 0.1111  plane waves:    1208
 k-point   259 :   0.1111 0.4444 0.3333  plane waves:    1208
 k-point   260 :   0.3333 0.1111 0.4444  plane waves:    1208
 k-point   261 :   0.3333 0.2222-0.1111  plane waves:    1208
 k-point   262 :   0.4444 0.1111 0.3333  plane waves:    1208
 k-point   263 :   0.1111-0.3333-0.2222  plane waves:    1208
 k-point   264 :   0.2222 0.3333-0.1111  plane waves:    1208
 k-point   265 :   0.1111-0.2222-0.3333  plane waves:    1208
 k-point   266 :   0.3333 0.4444 0.1111  plane waves:    1208
 k-point   267 :  -0.2222 0.1111-0.3333  plane waves:    1208
 k-point   268 :  -0.3333 0.1111-0.2222  plane waves:    1208
 k-point   269 :   0.1111 0.3333 0.4444  plane waves:    1208
 k-point   270 :  -0.4444 0.3333 0.1111  plane waves:    1203
 k-point   271 :   0.1111-0.4444 0.3333  plane waves:    1203
 k-point   272 :   0.3333 0.1111-0.4444  plane waves:    1203
 k-point   273 :   0.3333 0.2222-0.2222  plane waves:    1203
 k-point   274 :  -0.4444 0.2222 0.4444  plane waves:    1203
 k-point   275 :   0.1111-0.4444-0.2222  plane waves:    1203
 k-point   276 :   0.2222 0.4444-0.1111  plane waves:    1203
 k-point   277 :   0.2222-0.2222-0.3333  plane waves:    1203
 k-point   278 :  -0.4444-0.2222 0.4444  plane waves:    1203
 k-point   279 :   0.4444-0.4444 0.2222  plane waves:    1203
 k-point   280 :  -0.2222 0.1111-0.4444  plane waves:    1203
 k-point   281 :  -0.2222 0.3333 0.2222  plane waves:    1203
 k-point   282 :  -0.1111 0.2222 0.4444  plane waves:    1203
 k-point   283 :  -0.3333 0.2222-0.2222  plane waves:    1203
 k-point   284 :   0.4444-0.4444-0.2222  plane waves:    1203
 k-point   285 :   0.2222 0.4444-0.4444  plane waves:    1203
 k-point   286 :  -0.4444-0.2222 0.1111  plane waves:    1203
 k-point   287 :   0.2222-0.2222 0.3333  plane waves:    1203
 k-point   288 :   0.4444-0.1111 0.2222  plane waves:    1203
 k-point   289 :  -0.2222-0.3333 0.2222  plane waves:    1203
 k-point   290 :  -0.2222 0.4444-0.4444  plane waves:    1203
 k-point   291 :   0.4444-0.1111-0.3333  plane waves:    1203
 k-point   292 :  -0.3333 0.4444-0.1111  plane waves:    1203
 k-point   293 :  -0.1111-0.3333 0.4444  plane waves:    1203
 k-point   294 :  -0.3333 0.3333 0.1111  plane waves:    1183
 k-point   295 :   0.1111-0.3333 0.3333  plane waves:    1183
 k-point   296 :   0.3333 0.1111-0.3333  plane waves:    1183
 k-point   297 :   0.3333 0.2222-0.3333  plane waves:    1183
 k-point   298 :  -0.3333 0.3333-0.4444  plane waves:    1183
 k-point   299 :   0.1111 0.4444-0.2222  plane waves:    1183
 k-point   300 :   0.2222-0.4444-0.1111  plane waves:    1183
 k-point   301 :   0.3333-0.2222-0.3333  plane waves:    1183
 k-point   302 :   0.4444-0.3333 0.3333  plane waves:    1183
 k-point   303 :  -0.4444-0.3333 0.3333  plane waves:    1183
 k-point   304 :  -0.2222 0.1111 0.4444  plane waves:    1183
 k-point   305 :  -0.3333 0.3333 0.2222  plane waves:    1183
 k-point   306 :  -0.1111 0.2222-0.4444  plane waves:    1183
 k-point   307 :  -0.3333 0.3333-0.2222  plane waves:    1183
 k-point   308 :   0.3333 0.4444-0.3333  plane waves:    1183
 k-point   309 :   0.3333-0.4444-0.3333  plane waves:    1183
 k-point   310 :   0.4444-0.2222 0.1111  plane waves:    1183
 k-point   311 :   0.2222-0.3333 0.3333  plane waves:    1183
 k-point   312 :  -0.4444-0.1111 0.2222  plane waves:    1183
 k-point   313 :  -0.2222-0.3333 0.3333  plane waves:    1183
 k-point   314 :  -0.3333 0.3333 0.4444  plane waves:    1183
 k-point   315 :   0.3333-0.1111-0.3333  plane waves:    1183
 k-point   316 :  -0.3333 0.3333-0.1111  plane waves:    1183
 k-point   317 :  -0.1111-0.3333 0.3333  plane waves:    1183
 k-point   318 :  -0.2222 0.3333 0.1111  plane waves:    1194
 k-point   319 :   0.1111-0.2222 0.3333  plane waves:    1194
 k-point   320 :   0.3333 0.1111-0.2222  plane waves:    1194
 k-point   321 :   0.3333 0.2222-0.4444  plane waves:    1194
 k-point   322 :  -0.2222 0.4444-0.3333  plane waves:    1194
 k-point   323 :   0.1111 0.3333-0.2222  plane waves:    1194
 k-point   324 :   0.4444-0.2222-0.3333  plane waves:    1194
 k-point   325 :   0.3333-0.4444 0.2222  plane waves:    1194
 k-point   326 :  -0.2222 0.1111 0.3333  plane waves:    1194
 k-point   327 :  -0.4444 0.3333 0.2222  plane waves:    1194
 k-point   328 :   0.2222 0.3333-0.4444  plane waves:    1194
 k-point   329 :   0.3333-0.2222 0.1111  plane waves:    1194
 k-point   330 :  -0.4444 0.4444 0.1111  plane waves:    1199
 k-point   331 :   0.1111-0.4444 0.4444  plane waves:    1199
 k-point   332 :   0.4444 0.1111-0.4444  plane waves:    1199
 k-point   333 :   0.4444 0.3333-0.1111  plane waves:    1199
 k-point   334 :  -0.4444 0.1111 0.4444  plane waves:    1199
 k-point   335 :   0.1111-0.4444-0.3333  plane waves:    1199
 k-point   336 :   0.3333 0.4444-0.1111  plane waves:    1199
 k-point   337 :   0.1111-0.3333-0.4444  plane waves:    1199
 k-point   338 :   0.4444-0.4444 0.1111  plane waves:    1199
 k-point   339 :  -0.3333 0.1111-0.4444  plane waves:    1199
 k-point   340 :  -0.4444 0.1111-0.3333  plane waves:    1199
 k-point   341 :   0.1111 0.4444-0.4444  plane waves:    1199
 k-point   342 :  -0.3333 0.4444 0.1111  plane waves:    1187
 k-point   343 :   0.1111-0.3333 0.4444  plane waves:    1187
 k-point   344 :   0.4444 0.1111-0.3333  plane waves:    1187
 k-point   345 :   0.4444 0.3333-0.2222  plane waves:    1187
 k-point   346 :  -0.3333 0.2222-0.4444  plane waves:    1187
 k-point   347 :   0.1111 0.4444-0.3333  plane waves:    1187
 k-point   348 :   0.2222-0.3333-0.4444  plane waves:    1187
 k-point   349 :   0.4444-0.2222 0.3333  plane waves:    1187
 k-point   350 :  -0.3333 0.1111 0.4444  plane waves:    1187
 k-point   351 :  -0.2222 0.4444 0.3333  plane waves:    1187
 k-point   352 :   0.3333 0.4444-0.2222  plane waves:    1187
 k-point   353 :   0.4444-0.3333 0.1111  plane waves:    1187
 k-point   354 :  -0.3333 0.4444 0.2222  plane waves:    1198
 k-point   355 :   0.2222-0.3333 0.4444  plane waves:    1198
 k-point   356 :   0.4444 0.2222-0.3333  plane waves:    1198
 k-point   357 :   0.4444 0.2222-0.2222  plane waves:    1198
 k-point   358 :  -0.3333 0.2222 0.4444  plane waves:    1198
 k-point   359 :   0.2222-0.4444-0.2222  plane waves:    1198
 k-point   360 :   0.2222 0.4444-0.2222  plane waves:    1198
 k-point   361 :   0.2222-0.2222-0.4444  plane waves:    1198
 k-point   362 :   0.4444-0.3333 0.2222  plane waves:    1198
 k-point   363 :  -0.2222 0.2222-0.4444  plane waves:    1198
 k-point   364 :  -0.4444 0.2222-0.2222  plane waves:    1198
 k-point   365 :   0.2222 0.4444-0.3333  plane waves:    1198

 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   137190. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      29076. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      58820. 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         21434 (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      0.0387: real time      0.0388
    SETDIJ:  cpu time      0.0602: real time      0.0603
     EDDAV:  cpu time      3.3118: real time      3.3123
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.4129: real time      3.4135

 eigenvalue-minimisations  :  5848
 total energy-change (2. order) : 0.7504460E+01  (-0.3372977E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -11.34021248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68476485
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00037060
  eigenvalues    EBANDS =        19.77884298
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         7.50446002 eV

  energy without entropy =        7.50483062  energy(sigma->0) =        7.50464532


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




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


     EDDAV:  cpu time      4.1523: real time      4.1529
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.1548: real time      4.1554

 eigenvalue-minimisations  :  8704
 total energy-change (2. order) :-0.1822185E+02  (-0.1761057E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -11.34021248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68476485
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00009827
  eigenvalues    EBANDS =         1.55671672
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.71739392 eV

  energy without entropy =      -10.71729564  energy(sigma->0) =      -10.71734478


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




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


     EDDAV:  cpu time      3.6639: real time      3.6643
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.6659: real time      3.6664

 eigenvalue-minimisations  :  7376
 total energy-change (2. order) :-0.2576478E+00  (-0.2565708E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -11.34021248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68476485
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.29897066
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97504170 eV

  energy without entropy =      -10.97504170  energy(sigma->0) =      -10.97504170


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




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


     EDDAV:  cpu time      4.4668: real time      4.4674
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.4689: real time      4.4694

 eigenvalue-minimisations  :  9400
 total energy-change (2. order) :-0.1303389E-02  (-0.1303389E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -11.34021248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68476485
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.29766727
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634509 eV

  energy without entropy =      -10.97634509  energy(sigma->0) =      -10.97634509


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




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


     EDDAV:  cpu time      3.7163: real time      3.7168
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.3113: real time      0.3114
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      4.0347: real time      4.0353

 eigenvalue-minimisations  :  7488
 total energy-change (2. order) :-0.1490699E-05  (-0.1490508E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4697714 magnetization 

 Broyden mixing:
  rms(total) = 0.47613E+00    rms(broyden)= 0.47613E+00
  rms(prec ) = 0.93208E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -11.34021248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68476485
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.29766578
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634658 eV

  energy without entropy =      -10.97634658  energy(sigma->0) =      -10.97634658


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




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


    POTLOK:  cpu time      0.0065: real time      0.0066
    SETDIJ:  cpu time      0.0598: real time      0.0599
     EDDAV:  cpu time      3.4944: real time      3.4948
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.2987: real time      0.2987
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      3.8668: real time      3.8673

 eigenvalue-minimisations  :  6920
 total energy-change (2. order) : 0.1169959E+00  (-0.7661353E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4641885 magnetization 

 Broyden mixing:
  rms(total) = 0.29062E+00    rms(broyden)= 0.29062E+00
  rms(prec ) = 0.55478E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5575
  2.5575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -12.80376621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45495049
  PAW double counting   =       371.53159257     -336.44817183
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =         2.75154403
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85935064 eV

  energy without entropy =      -10.85935062  energy(sigma->0) =      -10.85935063


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




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


    POTLOK:  cpu time      0.0058: real time      0.0058
    SETDIJ:  cpu time      0.0592: real time      0.0592
     EDDAV:  cpu time      3.5778: real time      3.5789
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.3025: real time      0.3025
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      3.9531: real time      3.9543

 eigenvalue-minimisations  :  7120
 total energy-change (2. order) : 0.5397634E-01  (-0.1468526E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4574259 magnetization 

 Broyden mixing:
  rms(total) = 0.17522E-01    rms(broyden)= 0.17522E-01
  rms(prec ) = 0.40573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0601
  1.7465  2.3738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -15.20238131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06955043
  PAW double counting   =       833.56160766     -798.61105107
  entropy T*S    EENTRO =        -0.00001802
  eigenvalues    EBANDS =         4.95161756
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80537429 eV

  energy without entropy =      -10.80535628  energy(sigma->0) =      -10.80536529


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




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


    POTLOK:  cpu time      0.0057: real time      0.0058
    SETDIJ:  cpu time      0.0592: real time      0.0592
     EDDAV:  cpu time      3.3521: real time      3.3526
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3068: real time      0.3068
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      3.7315: real time      3.7321

 eigenvalue-minimisations  :  6552
 total energy-change (2. order) :-0.1095160E-02  (-0.3926071E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4583693 magnetization 

 Broyden mixing:
  rms(total) = 0.73374E-02    rms(broyden)= 0.73374E-02
  rms(prec ) = 0.13183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2038
  2.7839  1.9137  1.9137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -15.13161358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06985517
  PAW double counting   =       839.50694318     -804.53005897
  entropy T*S    EENTRO =        -0.00001066
  eigenvalues    EBANDS =         4.85372443
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80646945 eV

  energy without entropy =      -10.80645880  energy(sigma->0) =      -10.80646413


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




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


    POTLOK:  cpu time      0.0066: real time      0.0067
    SETDIJ:  cpu time      0.0594: real time      0.0594
     EDDAV:  cpu time      4.3429: real time      4.3435
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3061: real time      0.3062
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      4.7233: real time      4.7240

 eigenvalue-minimisations  :  9048
 total energy-change (2. order) :-0.1953424E-03  (-0.1985938E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584820 magnetization 

 Broyden mixing:
  rms(total) = 0.56817E-02    rms(broyden)= 0.56817E-02
  rms(prec ) = 0.65906E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0602
  2.7653  2.3098  2.3098  0.8561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -15.17631758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06129973
  PAW double counting   =       841.79579423     -806.81669752
  entropy T*S    EENTRO =        -0.00000984
  eigenvalues    EBANDS =         4.88746432
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80666480 eV

  energy without entropy =      -10.80665496  energy(sigma->0) =      -10.80665988


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




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


    POTLOK:  cpu time      0.0067: real time      0.0068
    SETDIJ:  cpu time      0.0594: real time      0.0594
     EDDAV:  cpu time      3.4042: real time      3.4046
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3023: real time      0.3024
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.7804: real time      3.7808

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) :-0.2665730E-04  (-0.2988399E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584570 magnetization 

 Broyden mixing:
  rms(total) = 0.69419E-03    rms(broyden)= 0.69419E-03
  rms(prec ) = 0.90486E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9060
  2.9073  2.4350  2.0690  1.0593  1.0593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -15.18459271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06090386
  PAW double counting   =       831.15696403     -796.17781881
  entropy T*S    EENTRO =        -0.00000929
  eigenvalues    EBANDS =         4.89526787
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80669145 eV

  energy without entropy =      -10.80668216  energy(sigma->0) =      -10.80668681


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




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


    POTLOK:  cpu time      0.0057: real time      0.0058
    SETDIJ:  cpu time      0.0592: real time      0.0592
     EDDAV:  cpu time      4.2429: real time      4.2434
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.3102: real time      4.3108

 eigenvalue-minimisations  :  8768
 total energy-change (2. order) : 0.6840667E-07  (-0.8096641E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.86135985
  -Hartree energ DENC   =       -15.18319058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06100812
  PAW double counting   =       831.90666378     -796.92705042
  entropy T*S    EENTRO =        -0.00000923
  eigenvalues    EBANDS =         4.89350187
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80669139 eV

  energy without entropy =      -10.80668216  energy(sigma->0) =      -10.80668677


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4914       2 -83.4914
 
 
 
 E-fermi :   6.0718     XC(G=0):  -9.3278     alpha+bet :-11.7304

 val. band max:        5.9980683113   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.1551061605   @ k =   0.0000   0.4444   0.4444
 fundamental gap:      0.1570378492
 Fermi energy:         6.0718113703

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2061      2.00000
      2       5.2339      2.00000
      3       5.6307      2.00000
      4       5.9981      1.96300
      5       7.9424      0.00000
      6       8.1466      0.00000
      7       8.3967      0.00000
      8       8.7400      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0498      2.00000
      2       4.4239      2.00000
      3       5.0438      2.00000
      4       5.5436      2.00000
      5       7.9859      0.00000
      6       8.3936      0.00000
      7       8.7036      0.00000
      8       9.9430      0.00000

 k-point     3 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0456      2.00000
      2       4.0797      2.00000
      3       5.2855      2.00000
      4       5.7068      2.00000
      5       8.1749      0.00000
      6       8.3353      0.00000
      7       8.6289      0.00000
      8       9.8655      0.00000

 k-point     4 :       0.0000    0.0000    0.1111
  band No.  band energies     occupation 
      1      -6.0456      2.00000
      2       4.0797      2.00000
      3       5.2855      2.00000
      4       5.7068      2.00000
      5       8.1749      0.00000
      6       8.3353      0.00000
      7       8.6289      0.00000
      8       9.8655      0.00000

 k-point     5 :       0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1      -6.0498      2.00000
      2       4.4239      2.00000
      3       5.0438      2.00000
      4       5.5436      2.00000
      5       7.9859      0.00000
      6       8.3936      0.00000
      7       8.7036      0.00000
      8       9.9430      0.00000

 k-point     6 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5923      2.00000
      2       2.3553      2.00000
      3       4.6770      2.00000
      4       5.1215      2.00000
      5       7.5958      0.00000
      6       8.7993      0.00000
      7       9.1999      0.00000
      8      11.9330      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -5.5728      2.00000
      2       2.0800      2.00000
      3       4.8440      2.00000
      4       5.2351      2.00000
      5       7.7435      0.00000
      6       8.8843      0.00000
      7       9.2619      0.00000
      8      11.8157      0.00000

 k-point     8 :       0.0000    0.0000    0.2222
  band No.  band energies     occupation 
      1      -5.5728      2.00000
      2       2.0800      2.00000
      3       4.8440      2.00000
      4       5.2351      2.00000
      5       7.7435      0.00000
      6       8.8843      0.00000
      7       9.2619      0.00000
      8      11.8157      0.00000

 k-point     9 :       0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1      -5.5923      2.00000
      2       2.3553      2.00000
      3       4.6770      2.00000
      4       5.1215      2.00000
      5       7.5958      0.00000
      6       8.7993      0.00000
      7       9.1999      0.00000
      8      11.9330      0.00000

 k-point    10 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8872      2.00000
      2       0.4820      2.00000
      3       4.3680      2.00000
      4       4.7958      2.00000
      5       7.2365      0.00000
      6       8.8139      0.00000
      7       9.2786      0.00000
      8      13.3371      0.00000

 k-point    11 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8289      2.00000
      2       0.2013      2.00000
      3       4.4973      2.00000
      4       4.8796      2.00000
      5       7.3617      0.00000
      6       8.9530      0.00000
      7       9.4226      0.00000
      8      13.2836      0.00000

 k-point    12 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.8289      2.00000
      2       0.2013      2.00000
      3       4.4973      2.00000
      4       4.8796      2.00000
      5       7.3617      0.00000
      6       8.9530      0.00000
      7       9.4226      0.00000
      8      13.2836      0.00000

 k-point    13 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.8872      2.00000
      2       0.4820      2.00000
      3       4.3680      2.00000
      4       4.7958      2.00000
      5       7.2365      0.00000
      6       8.8139      0.00000
      7       9.2786      0.00000
      8      13.3371      0.00000

 k-point    14 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1613      2.00000
      2      -0.8445      2.00000
      3       4.2028      2.00000
      4       4.6279      2.00000
      5       7.0414      0.00000
      6       8.6745      0.00000
      7       9.1499      0.00000
      8      13.2708      0.00000

 k-point    15 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.0127      2.00000
      2      -1.2026      2.00000
      3       4.3162      2.00000
      4       4.6989      2.00000
      5       7.1567      0.00000
      6       8.8149      0.00000
      7       9.3002      0.00000
      8      13.4066      0.00000

 k-point    16 :       0.0000    0.0000    0.4444
  band No.  band energies     occupation 
      1      -4.0127      2.00000
      2      -1.2026      2.00000
      3       4.3162      2.00000
      4       4.6989      2.00000
      5       7.1567      0.00000
      6       8.8149      0.00000
      7       9.3002      0.00000
      8      13.4066      0.00000

 k-point    17 :       0.4444    0.4444    0.4444
  band No.  band energies     occupation 
      1      -4.1613      2.00000
      2      -0.8445      2.00000
      3       4.2028      2.00000
      4       4.6279      2.00000
      5       7.0414      0.00000
      6       8.6745      0.00000
      7       9.1499      0.00000
      8      13.2708      0.00000

 k-point    18 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9943      2.00000
      2       4.3219      2.00000
      3       4.9641      2.00000
      4       5.1116      2.00000
      5       7.6948      0.00000
      6       9.0644      0.00000
      7       9.1243      0.00000
      8       9.7134      0.00000

 k-point    19 :       0.0000    0.1111    0.1111
  band No.  band energies     occupation 
      1      -5.9946      2.00000
      2       4.4976      2.00000
      3       4.6806      2.00000
      4       5.1997      2.00000
      5       7.7023      0.00000
      6       9.0008      0.00000
      7       9.2096      0.00000
      8       9.7241      0.00000

 k-point    20 :       0.1111    0.0000    0.1111
  band No.  band energies     occupation 
      1      -5.9943      2.00000
      2       4.3219      2.00000
      3       4.9641      2.00000
      4       5.1116      2.00000
      5       7.6948      0.00000
      6       9.0644      0.00000
      7       9.1243      0.00000
      8       9.7134      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.6361      2.00000
      2       2.9846      2.00000
      3       4.3103      2.00000
      4       4.6072      2.00000
      5       7.7846      0.00000
      6       9.1068      0.00000
      7       9.7099      0.00000
      8      10.4508      0.00000

 k-point    22 :       0.0000    0.2222    0.1111
  band No.  band energies     occupation 
      1      -5.6272      2.00000
      2       2.7563      2.00000
      3       4.4615      2.00000
      4       4.6947      2.00000
      5       7.8351      0.00000
      6       9.1667      0.00000
      7       9.7320      0.00000
      8      10.4558      0.00000

 k-point    23 :       0.1111    0.0000    0.2222
  band No.  band energies     occupation 
      1      -5.6226      2.00000
      2       2.6411      2.00000
      3       4.4514      2.00000
      4       4.8767      2.00000
      5       7.7966      0.00000
      6       9.0301      0.00000
      7       9.8859      0.00000
      8      10.5183      0.00000

 k-point    24 :       0.1111    0.1111   -0.1111
  band No.  band energies     occupation 
      1      -5.6226      2.00000
      2       2.6411      2.00000
      3       4.4514      2.00000
      4       4.8767      2.00000
      5       7.7966      0.00000
      6       9.0301      0.00000
      7       9.8859      0.00000
      8      10.5183      0.00000

 k-point    25 :       0.2222    0.1111    0.2222
  band No.  band energies     occupation 
      1      -5.6361      2.00000
      2       2.9846      2.00000
      3       4.3103      2.00000
      4       4.6072      2.00000
      5       7.7846      0.00000
      6       9.1068      0.00000
      7       9.7099      0.00000
      8      10.4508      0.00000

 k-point    26 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -5.6226      2.00000
      2       2.6411      2.00000
      3       4.4514      2.00000
      4       4.8767      2.00000
      5       7.7966      0.00000
      6       9.0301      0.00000
      7       9.8859      0.00000
      8      10.5183      0.00000

 k-point    27 :       0.1111   -0.1111   -0.1111
  band No.  band energies     occupation 
      1      -5.6325      2.00000
      2       2.8971      2.00000
      3       4.2576      2.00000
      4       4.7763      2.00000
      5       7.7366      0.00000
      6       8.9980      0.00000
      7       9.8807      0.00000
      8      10.5607      0.00000

 k-point    28 :       0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1      -5.6361      2.00000
      2       2.9846      2.00000
      3       4.3103      2.00000
      4       4.6072      2.00000
      5       7.7846      0.00000
      6       9.1068      0.00000
      7       9.7099      0.00000
      8      10.4508      0.00000

 k-point    29 :       0.0000    0.1111    0.2222
  band No.  band energies     occupation 
      1      -5.6272      2.00000
      2       2.7563      2.00000
      3       4.4615      2.00000
      4       4.6947      2.00000
      5       7.8351      0.00000
      6       9.1667      0.00000
      7       9.7320      0.00000
      8      10.4558      0.00000

 k-point    30 :      -0.1111    0.1111   -0.1111
  band No.  band energies     occupation 
      1      -5.6226      2.00000
      2       2.6411      2.00000
      3       4.4514      2.00000
      4       4.8767      2.00000
      5       7.7966      0.00000
      6       9.0301      0.00000
      7       9.8859      0.00000
      8      10.5183      0.00000

 k-point    31 :       0.1111    0.2222    0.2222
  band No.  band energies     occupation 
      1      -5.6325      2.00000
      2       2.8971      2.00000
      3       4.2576      2.00000
      4       4.7763      2.00000
      5       7.7366      0.00000
      6       8.9980      0.00000
      7       9.8807      0.00000
      8      10.5607      0.00000

 k-point    32 :       0.2222    0.0000    0.1111
  band No.  band energies     occupation 
      1      -5.6361      2.00000
      2       2.9846      2.00000
      3       4.3103      2.00000
      4       4.6072      2.00000
      5       7.7846      0.00000
      6       9.1068      0.00000
      7       9.7099      0.00000
      8      10.4508      0.00000

 k-point    33 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.0044      2.00000
      2       1.1081      2.00000
      3       3.8683      2.00000
      4       4.2882      2.00000
      5       7.8518      0.00000
      6       9.0755      0.00000
      7       9.8502      0.00000
      8      10.9229      0.00000

 k-point    34 :       0.0000    0.3333    0.1111
  band No.  band energies     occupation 
      1      -4.9688      2.00000
      2       0.8584      2.00000
      3       3.9863      2.00000
      4       4.3821      2.00000
      5       8.0036      0.00000
      6       9.2459      0.00000
      7       9.8835      0.00000
      8      10.7476      0.00000

 k-point    35 :       0.1111    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.9600      2.00000
      2       0.7916      2.00000
      3       4.0850      2.00000
      4       4.3810      2.00000
      5       7.9478      0.00000
      6       8.9879      0.00000
      7      10.1652      0.00000
      8      10.9473      0.00000

 k-point    36 :       0.1111    0.1111   -0.2222
  band No.  band energies     occupation 
      1      -4.9600      2.00000
      2       0.7916      2.00000
      3       4.0850      2.00000
      4       4.3810      2.00000
      5       7.9478      0.00000
      6       8.9879      0.00000
      7      10.1652      0.00000
      8      10.9473      0.00000

 k-point    37 :       0.3333    0.2222    0.3333
  band No.  band energies     occupation 
      1      -5.0044      2.00000
      2       1.1081      2.00000
      3       3.8683      2.00000
      4       4.2882      2.00000
      5       7.8518      0.00000
      6       9.0755      0.00000
      7       9.8502      0.00000
      8      10.9229      0.00000

 k-point    38 :       0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9600      2.00000
      2       0.7916      2.00000
      3       4.0850      2.00000
      4       4.3810      2.00000
      5       7.9478      0.00000
      6       8.9879      0.00000
      7      10.1652      0.00000
      8      10.9473      0.00000

 k-point    39 :       0.2222   -0.1111   -0.1111
  band No.  band energies     occupation 
      1      -4.9976      2.00000
      2       1.0506      2.00000
      3       3.9720      2.00000
      4       4.2570      2.00000
      5       7.7893      0.00000
      6       8.9102      0.00000
      7      10.0686      0.00000
      8      11.1270      0.00000

 k-point    40 :       0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1      -5.0044      2.00000
      2       1.1081      2.00000
      3       3.8683      2.00000
      4       4.2882      2.00000
      5       7.8518      0.00000
      6       9.0755      0.00000
      7       9.8502      0.00000
      8      10.9229      0.00000

 k-point    41 :       0.0000    0.1111    0.3333
  band No.  band energies     occupation 
      1      -4.9688      2.00000
      2       0.8584      2.00000
      3       3.9863      2.00000
      4       4.3821      2.00000
      5       8.0036      0.00000
      6       9.2459      0.00000
      7       9.8835      0.00000
      8      10.7476      0.00000

 k-point    42 :      -0.1111    0.2222   -0.1111
  band No.  band energies     occupation 
      1      -4.9600      2.00000
      2       0.7916      2.00000
      3       4.0850      2.00000
      4       4.3810      2.00000
      5       7.9478      0.00000
      6       8.9879      0.00000
      7      10.1652      0.00000
      8      10.9473      0.00000

 k-point    43 :       0.2222    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9976      2.00000
      2       1.0506      2.00000
      3       3.9720      2.00000
      4       4.2570      2.00000
      5       7.7893      0.00000
      6       8.9102      0.00000
      7      10.0686      0.00000
      8      11.1270      0.00000

 k-point    44 :       0.3333    0.0000    0.1111
  band No.  band energies     occupation 
      1      -5.0044      2.00000
      2       1.1081      2.00000
      3       3.8683      2.00000
      4       4.2882      2.00000
      5       7.8518      0.00000
      6       9.0755      0.00000
      7       9.8502      0.00000
      8      10.9229      0.00000

 k-point    45 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.2336      2.00000
      2      -0.4306      2.00000
      3       3.4961      2.00000
      4       4.1871      2.00000
      5       7.7307      0.00000
      6       8.9452      0.00000
      7       9.5901      0.00000
      8      12.3485      0.00000

 k-point    46 :       0.0000    0.4444    0.1111
  band No.  band energies     occupation 
      1      -4.1273      2.00000
      2      -0.7455      2.00000
      3       3.5741      2.00000
      4       4.3047      2.00000
      5       7.8801      0.00000
      6       9.1838      0.00000
      7       9.5827      0.00000
      8      12.1614      0.00000

 k-point    47 :       0.1111    0.0000    0.4444
  band No.  band energies     occupation 
      1      -4.1174      2.00000
      2      -0.7808      2.00000
      3       3.7705      2.00000
      4       4.1425      2.00000
      5       7.8063      0.00000
      6       8.9443      0.00000
      7       9.9213      0.00000
      8      12.3420      0.00000

 k-point    48 :       0.1111    0.1111   -0.3333
  band No.  band energies     occupation 
      1      -4.1174      2.00000
      2      -0.7808      2.00000
      3       3.7705      2.00000
      4       4.1425      2.00000
      5       7.8063      0.00000
      6       8.9443      0.00000
      7       9.9213      0.00000
      8      12.3420      0.00000

 k-point    49 :       0.4444    0.3333    0.4444
  band No.  band energies     occupation 
      1      -4.2336      2.00000
      2      -0.4306      2.00000
      3       3.4961      2.00000
      4       4.1871      2.00000
      5       7.7307      0.00000
      6       8.9452      0.00000
      7       9.5901      0.00000
      8      12.3485      0.00000

 k-point    50 :       0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.1174      2.00000
      2      -0.7808      2.00000
      3       3.7705      2.00000
      4       4.1425      2.00000
      5       7.8063      0.00000
      6       8.9443      0.00000
      7       9.9213      0.00000
      8      12.3420      0.00000

 k-point    51 :       0.3333   -0.1111   -0.1111
  band No.  band energies     occupation 
      1      -4.2272      2.00000
      2      -0.4599      2.00000
      3       3.8143      2.00000
      4       3.8874      2.00000
      5       7.6565      0.00000
      6       8.8230      0.00000
      7       9.8258      0.00000
      8      12.5247      0.00000

 k-point    52 :       0.4444    0.4444    0.3333
  band No.  band energies     occupation 
      1      -4.2336      2.00000
      2      -0.4306      2.00000
      3       3.4961      2.00000
      4       4.1871      2.00000
      5       7.7307      0.00000
      6       8.9452      0.00000
      7       9.5901      0.00000
      8      12.3485      0.00000

 k-point    53 :       0.0000    0.1111    0.4444
  band No.  band energies     occupation 
      1      -4.1273      2.00000
      2      -0.7455      2.00000
      3       3.5741      2.00000
      4       4.3047      2.00000
      5       7.8801      0.00000
      6       9.1838      0.00000
      7       9.5827      0.00000
      8      12.1614      0.00000

 k-point    54 :      -0.1111    0.3333   -0.1111
  band No.  band energies     occupation 
      1      -4.1174      2.00000
      2      -0.7808      2.00000
      3       3.7705      2.00000
      4       4.1425      2.00000
      5       7.8063      0.00000
      6       8.9443      0.00000
      7       9.9213      0.00000
      8      12.3420      0.00000

 k-point    55 :       0.3333    0.4444    0.4444
  band No.  band energies     occupation 
      1      -4.2272      2.00000
      2      -0.4599      2.00000
      3       3.8143      2.00000
      4       3.8874      2.00000
      5       7.6565      0.00000
      6       8.8230      0.00000
      7       9.8258      0.00000
      8      12.5247      0.00000

 k-point    56 :       0.4444    0.0000    0.1111
  band No.  band energies     occupation 
      1      -4.2336      2.00000
      2      -0.4306      2.00000
      3       3.4961      2.00000
      4       4.1871      2.00000
      5       7.7307      0.00000
      6       8.9452      0.00000
      7       9.5901      0.00000
      8      12.3485      0.00000

 k-point    57 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.8932      2.00000
      2      -0.9710      2.00000
      3       3.2742      2.00000
      4       4.3156      2.00000
      5       7.7299      0.00000
      6       8.9237      0.00000
      7       9.3709      0.00000
      8      13.6348      0.00000

 k-point    58 :       0.0000   -0.4444    0.1111
  band No.  band energies     occupation 
      1      -3.7125      2.00000
      2      -1.3659      2.00000
      3       3.3416      2.00000
      4       4.4580      2.00000
      5       7.8700      0.00000
      6       9.2167      0.00000
      7       9.2943      0.00000
      8      13.7675      0.00000

 k-point    59 :       0.1111    0.0000   -0.4444
  band No.  band energies     occupation 
      1      -3.7220      2.00000
      2      -1.3553      2.00000
      3       3.5296      2.00000
      4       4.2413      2.00000
      5       7.7994      0.00000
      6       8.9757      0.00000
      7       9.6781      0.00000
      8      13.7978      0.00000

 k-point    60 :       0.1111    0.1111   -0.4444
  band No.  band energies     occupation 
      1      -3.7220      2.00000
      2      -1.3553      2.00000
      3       3.5296      2.00000
      4       4.2413      2.00000
      5       7.7994      0.00000
      6       8.9757      0.00000
      7       9.6781      0.00000
      8      13.7978      0.00000

 k-point    61 :      -0.4444    0.4444   -0.4444
  band No.  band energies     occupation 
      1      -3.8932      2.00000
      2      -0.9710      2.00000
      3       3.2742      2.00000
      4       4.3156      2.00000
      5       7.7299      0.00000
      6       8.9237      0.00000
      7       9.3709      0.00000
      8      13.6348      0.00000

 k-point    62 :       0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7220      2.00000
      2      -1.3553      2.00000
      3       3.5296      2.00000
      4       4.2413      2.00000
      5       7.7994      0.00000
      6       8.9757      0.00000
      7       9.6781      0.00000
      8      13.7978      0.00000

 k-point    63 :       0.4444   -0.1111   -0.1111
  band No.  band energies     occupation 
      1      -3.9017      2.00000
      2      -0.9616      2.00000
      3       3.5430      2.00000
      4       4.0081      2.00000
      5       7.6620      0.00000
      6       8.8480      0.00000
      7       9.5949      0.00000
      8      13.6484      0.00000

 k-point    64 :      -0.4444   -0.4444    0.4444
  band No.  band energies     occupation 
      1      -3.8932      2.00000
      2      -0.9710      2.00000
      3       3.2742      2.00000
      4       4.3156      2.00000
      5       7.7299      0.00000
      6       8.9237      0.00000
      7       9.3709      0.00000
      8      13.6348      0.00000

 k-point    65 :       0.0000    0.1111   -0.4444
  band No.  band energies     occupation 
      1      -3.7125      2.00000
      2      -1.3659      2.00000
      3       3.3416      2.00000
      4       4.4580      2.00000
      5       7.8700      0.00000
      6       9.2167      0.00000
      7       9.2943      0.00000
      8      13.7675      0.00000

 k-point    66 :      -0.1111    0.4444   -0.1111
  band No.  band energies     occupation 
      1      -3.7220      2.00000
      2      -1.3553      2.00000
      3       3.5296      2.00000
      4       4.2413      2.00000
      5       7.7994      0.00000
      6       8.9757      0.00000
      7       9.6781      0.00000
      8      13.7978      0.00000

 k-point    67 :       0.4444   -0.4444   -0.4444
  band No.  band energies     occupation 
      1      -3.9017      2.00000
      2      -0.9616      2.00000
      3       3.5430      2.00000
      4       4.0081      2.00000
      5       7.6620      0.00000
      6       8.8480      0.00000
      7       9.5949      0.00000
      8      13.6484      0.00000

 k-point    68 :      -0.4444    0.0000    0.1111
  band No.  band energies     occupation 
      1      -3.8932      2.00000
      2      -0.9710      2.00000
      3       3.2742      2.00000
      4       4.3156      2.00000
      5       7.7299      0.00000
      6       8.9237      0.00000
      7       9.3709      0.00000
      8      13.6348      0.00000

 k-point    69 :      -0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.4818      2.00000
      2      -0.0036      2.00000
      3       3.2610      2.00000
      4       4.6326      2.00000
      5       7.9016      0.00000
      6       9.0111      0.00000
      7       9.3868      0.00000
      8      12.9363      0.00000

 k-point    70 :       0.0000   -0.3333    0.1111
  band No.  band energies     occupation 
      1      -4.3960      2.00000
      2      -0.3235      2.00000
      3       3.3407      2.00000
      4       4.8111      2.00000
      5       8.0380      0.00000
      6       9.1366      0.00000
      7       9.4632      0.00000
      8      12.9315      0.00000

 k-point    71 :       0.1111    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -4.4140      2.00000
      2      -0.2728      2.00000
      3       3.4940      2.00000
      4       4.5583      2.00000
      5       7.9827      0.00000
      6       9.1640      0.00000
      7       9.5929      0.00000
      8      12.7799      0.00000

 k-point    72 :       0.1111    0.1111    0.4444
  band No.  band energies     occupation 
      1      -4.4140      2.00000
      2      -0.2728      2.00000
      3       3.4940      2.00000
      4       4.5583      2.00000
      5       7.9827      0.00000
      6       9.1640      0.00000
      7       9.5929      0.00000
      8      12.7799      0.00000

 k-point    73 :      -0.3333   -0.4444   -0.3333
  band No.  band energies     occupation 
      1      -4.4818      2.00000
      2      -0.0036      2.00000
      3       3.2610      2.00000
      4       4.6326      2.00000
      5       7.9016      0.00000
      6       9.0111      0.00000
      7       9.3868      0.00000
      8      12.9363      0.00000

 k-point    74 :       0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4140      2.00000
      2      -0.2728      2.00000
      3       3.4940      2.00000
      4       4.5583      2.00000
      5       7.9827      0.00000
      6       9.1640      0.00000
      7       9.5929      0.00000
      8      12.7799      0.00000

 k-point    75 :      -0.4444   -0.1111   -0.1111
  band No.  band energies     occupation 
      1      -4.4975      2.00000
      2       0.0420      2.00000
      3       3.4866      2.00000
      4       4.3038      2.00000
      5       7.8537      0.00000
      6       9.0508      0.00000
      7       9.5029      0.00000
      8      12.9124      0.00000

 k-point    76 :      -0.3333   -0.3333   -0.4444
  band No.  band energies     occupation 
      1      -4.4818      2.00000
      2      -0.0036      2.00000
      3       3.2610      2.00000
      4       4.6326      2.00000
      5       7.9016      0.00000
      6       9.0111      0.00000
      7       9.3868      0.00000
      8      12.9363      0.00000

 k-point    77 :       0.0000    0.1111   -0.3333
  band No.  band energies     occupation 
      1      -4.3960      2.00000
      2      -0.3235      2.00000
      3       3.3407      2.00000
      4       4.8111      2.00000
      5       8.0380      0.00000
      6       9.1366      0.00000
      7       9.4632      0.00000
      8      12.9315      0.00000

 k-point    78 :      -0.1111   -0.4444   -0.1111
  band No.  band energies     occupation 
      1      -4.4140      2.00000
      2      -0.2728      2.00000
      3       3.4940      2.00000
      4       4.5583      2.00000
      5       7.9827      0.00000
      6       9.1640      0.00000
      7       9.5929      0.00000
      8      12.7799      0.00000

 k-point    79 :      -0.4444   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -4.4975      2.00000
      2       0.0420      2.00000
      3       3.4866      2.00000
      4       4.3038      2.00000
      5       7.8537      0.00000
      6       9.0508      0.00000
      7       9.5029      0.00000
      8      12.9124      0.00000

 k-point    80 :      -0.3333    0.0000    0.1111
  band No.  band energies     occupation 
      1      -4.4818      2.00000
      2      -0.0036      2.00000
      3       3.2610      2.00000
      4       4.6326      2.00000
      5       7.9016      0.00000
      6       9.0111      0.00000
      7       9.3868      0.00000
      8      12.9363      0.00000

 k-point    81 :      -0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.2371      2.00000
      2       1.6549      2.00000
      3       3.5093      2.00000
      4       5.0627      2.00000
      5       8.2050      0.00000
      6       8.9441      0.00000
      7       9.4426      0.00000
      8      11.6655      0.00000

 k-point    82 :       0.0000   -0.2222    0.1111
  band No.  band energies     occupation 
      1      -5.2057      2.00000
      2       1.3486      2.00000
      3       3.6239      2.00000
      4       5.2978      2.00000
      5       8.3521      0.00000
      6       8.8896      0.00000
      7       9.5925      0.00000
      8      11.6006      0.00000

 k-point    83 :       0.1111    0.0000   -0.2222
  band No.  band energies     occupation 
      1      -5.2195      2.00000
      2       1.4546      2.00000
      3       3.7123      2.00000
      4       5.0124      2.00000
      5       8.3026      0.00000
      6       9.1488      0.00000
      7       9.4492      0.00000
      8      11.5392      0.00000

 k-point    84 :       0.1111    0.1111    0.3333
  band No.  band energies     occupation 
      1      -5.2195      2.00000
      2       1.4546      2.00000
      3       3.7123      2.00000
      4       5.0124      2.00000
      5       8.3026      0.00000
      6       9.1488      0.00000
      7       9.4492      0.00000
      8      11.5392      0.00000

 k-point    85 :      -0.2222   -0.3333   -0.2222
  band No.  band energies     occupation 
      1      -5.2371      2.00000
      2       1.6549      2.00000
      3       3.5093      2.00000
      4       5.0627      2.00000
      5       8.2050      0.00000
      6       8.9441      0.00000
      7       9.4426      0.00000
      8      11.6655      0.00000

 k-point    86 :       0.1111   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -5.2195      2.00000
      2       1.4546      2.00000
      3       3.7123      2.00000
      4       5.0124      2.00000
      5       8.3026      0.00000
      6       9.1488      0.00000
      7       9.4492      0.00000
      8      11.5392      0.00000

 k-point    87 :      -0.3333   -0.1111   -0.1111
  band No.  band energies     occupation 
      1      -5.2498      2.00000
      2       1.7559      2.00000
      3       3.6763      2.00000
      4       4.7028      2.00000
      5       8.1797      0.00000
      6       9.1813      0.00000
      7       9.3178      0.00000
      8      11.6296      0.00000

 k-point    88 :      -0.2222   -0.2222   -0.3333
  band No.  band energies     occupation 
      1      -5.2371      2.00000
      2       1.6549      2.00000
      3       3.5093      2.00000
      4       5.0627      2.00000
      5       8.2050      0.00000
      6       8.9441      0.00000
      7       9.4426      0.00000
      8      11.6655      0.00000

 k-point    89 :       0.0000    0.1111   -0.2222
  band No.  band energies     occupation 
      1      -5.2057      2.00000
      2       1.3486      2.00000
      3       3.6239      2.00000
      4       5.2978      2.00000
      5       8.3521      0.00000
      6       8.8896      0.00000
      7       9.5925      0.00000
      8      11.6006      0.00000

 k-point    90 :      -0.1111   -0.3333   -0.1111
  band No.  band energies     occupation 
      1      -5.2195      2.00000
      2       1.4546      2.00000
      3       3.7123      2.00000
      4       5.0124      2.00000
      5       8.3026      0.00000
      6       9.1488      0.00000
      7       9.4492      0.00000
      8      11.5392      0.00000

 k-point    91 :      -0.3333   -0.2222   -0.2222
  band No.  band energies     occupation 
      1      -5.2498      2.00000
      2       1.7559      2.00000
      3       3.6763      2.00000
      4       4.7028      2.00000
      5       8.1797      0.00000
      6       9.1813      0.00000
      7       9.3178      0.00000
      8      11.6296      0.00000

 k-point    92 :      -0.2222    0.0000    0.1111
  band No.  band energies     occupation 
      1      -5.2371      2.00000
      2       1.6549      2.00000
      3       3.5093      2.00000
      4       5.0627      2.00000
      5       8.2050      0.00000
      6       8.9441      0.00000
      7       9.4426      0.00000
      8      11.6655      0.00000

 k-point    93 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.7863      2.00000
      2       3.2734      2.00000
      3       4.2552      2.00000
      4       5.4408      2.00000
      5       8.4152      0.00000
      6       8.6894      0.00000
      7       8.8397      0.00000
      8      10.8754      0.00000

 k-point    94 :       0.0000   -0.1111    0.1111
  band No.  band energies     occupation 
      1      -5.7774      2.00000
      2       3.0124      2.00000
      3       4.3339      2.00000
      4       5.7400      2.00000
      5       8.3792      0.00000
      6       8.6013      0.00000
      7       8.9644      0.00000
      8      10.8781      0.00000

 k-point    95 :       0.1111    0.0000   -0.1111
  band No.  band energies     occupation 
      1      -5.7863      2.00000
      2       3.2734      2.00000
      3       4.2552      2.00000
      4       5.4408      2.00000
      5       8.4152      0.00000
      6       8.6894      0.00000
      7       8.8397      0.00000
      8      10.8754      0.00000

 k-point    96 :       0.1111    0.1111    0.2222
  band No.  band energies     occupation 
      1      -5.7863      2.00000
      2       3.2734      2.00000
      3       4.2552      2.00000
      4       5.4408      2.00000
      5       8.4152      0.00000
      6       8.6894      0.00000
      7       8.8397      0.00000
      8      10.8754      0.00000

 k-point    97 :      -0.1111   -0.2222   -0.1111
  band No.  band energies     occupation 
      1      -5.7863      2.00000
      2       3.2734      2.00000
      3       4.2552      2.00000
      4       5.4408      2.00000
      5       8.4152      0.00000
      6       8.6894      0.00000
      7       8.8397      0.00000
      8      10.8754      0.00000

 k-point    98 :      -0.2222   -0.1111   -0.1111
  band No.  band energies     occupation 
      1      -5.7946      2.00000
      2       3.5781      2.00000
      3       4.2449      2.00000
      4       5.0420      2.00000
      5       8.4673      0.00000
      6       8.6586      0.00000
      7       8.8328      0.00000
      8      10.8420      0.00000

 k-point    99 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -5.3652      2.00000
      2       2.5316      2.00000
      3       3.9857      2.00000
      4       4.0308      2.00000
      5       6.9280      0.00000
      6       9.1375      0.00000
      7      10.8009      0.00000
      8      10.8426      0.00000

 k-point   100 :       0.0000    0.2222    0.2222
  band No.  band energies     occupation 
      1      -5.3664      2.00000
      2       2.5991      2.00000
      3       3.7842      2.00000
      4       4.1479      2.00000
      5       6.9143      0.00000
      6       9.1789      0.00000
      7      10.8097      0.00000
      8      10.8677      0.00000

 k-point   101 :       0.2222    0.0000    0.2222
  band No.  band energies     occupation 
      1      -5.3652      2.00000
      2       2.5316      2.00000
      3       3.9857      2.00000
      4       4.0308      2.00000
      5       6.9280      0.00000
      6       9.1375      0.00000
      7      10.8009      0.00000
      8      10.8426      0.00000

 k-point   102 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.8202      2.00000
      2       1.3975      2.00000
      3       3.1950      2.00000
      4       3.6786      2.00000
      5       7.0993      0.00000
      6       8.7977      0.00000
      7      10.9641      0.00000
      8      11.3180      0.00000

 k-point   103 :       0.0000    0.3333    0.2222
  band No.  band energies     occupation 
      1      -4.8050      2.00000
      2       1.2593      2.00000
      3       3.2058      2.00000
      4       3.7980      2.00000
      5       7.1583      0.00000
      6       8.7246      0.00000
      7      11.0876      0.00000
      8      11.3708      0.00000

 k-point   104 :       0.2222    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7939      2.00000
      2       1.1231      2.00000
      3       3.4947      2.00000
      4       3.6833      2.00000
      5       7.0641      0.00000
      6       8.7411      0.00000
      7      11.1037      0.00000
      8      11.5461      0.00000

 k-point   105 :       0.2222    0.2222   -0.1111
  band No.  band energies     occupation 
      1      -4.7939      2.00000
      2       1.1231      2.00000
      3       3.4947      2.00000
      4       3.6833      2.00000
      5       7.0641      0.00000
      6       8.7411      0.00000
      7      11.1037      0.00000
      8      11.5461      0.00000

 k-point   106 :       0.3333    0.1111    0.3333
  band No.  band energies     occupation 
      1      -4.8202      2.00000
      2       1.3975      2.00000
      3       3.1950      2.00000
      4       3.6786      2.00000
      5       7.0993      0.00000
      6       8.7977      0.00000
      7      10.9641      0.00000
      8      11.3180      0.00000

 k-point   107 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7939      2.00000
      2       1.1231      2.00000
      3       3.4947      2.00000
      4       3.6833      2.00000
      5       7.0641      0.00000
      6       8.7411      0.00000
      7      11.1037      0.00000
      8      11.5461      0.00000

 k-point   108 :       0.1111   -0.2222   -0.2222
  band No.  band energies     occupation 
      1      -4.8137      2.00000
      2       1.3144      2.00000
      3       3.4631      2.00000
      4       3.5085      2.00000
      5       6.9766      0.00000
      6       8.8852      0.00000
      7      11.0444      0.00000
      8      11.4419      0.00000

 k-point   109 :       0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1      -4.8202      2.00000
      2       1.3975      2.00000
      3       3.1950      2.00000
      4       3.6786      2.00000
      5       7.0993      0.00000
      6       8.7977      0.00000
      7      10.9641      0.00000
      8      11.3180      0.00000

 k-point   110 :       0.0000    0.2222    0.3333
  band No.  band energies     occupation 
      1      -4.8050      2.00000
      2       1.2593      2.00000
      3       3.2058      2.00000
      4       3.7980      2.00000
      5       7.1583      0.00000
      6       8.7246      0.00000
      7      11.0876      0.00000
      8      11.3708      0.00000

 k-point   111 :      -0.2222    0.1111   -0.2222
  band No.  band energies     occupation 
      1      -4.7939      2.00000
      2       1.1231      2.00000
      3       3.4947      2.00000
      4       3.6833      2.00000
      5       7.0641      0.00000
      6       8.7411      0.00000
      7      11.1037      0.00000
      8      11.5461      0.00000

 k-point   112 :       0.1111    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.8137      2.00000
      2       1.3144      2.00000
      3       3.4631      2.00000
      4       3.5085      2.00000
      5       6.9766      0.00000
      6       8.8852      0.00000
      7      11.0444      0.00000
      8      11.4419      0.00000

 k-point   113 :       0.3333    0.0000    0.2222
  band No.  band energies     occupation 
      1      -4.8202      2.00000
      2       1.3975      2.00000
      3       3.1950      2.00000
      4       3.6786      2.00000
      5       7.0993      0.00000
      6       8.7977      0.00000
      7      10.9641      0.00000
      8      11.3180      0.00000

 k-point   114 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.0670      2.00000
      2       0.0044      2.00000
      3       2.4623      2.00000
      4       3.5811      2.00000
      5       7.2744      0.00000
      6       9.7696      0.00000
      7      10.7459      0.00000
      8      11.1233      0.00000

 k-point   115 :       0.0000    0.4444    0.2222
  band No.  band energies     occupation 
      1      -4.0019      2.00000
      2      -0.2393      2.00000
      3       2.5130      2.00000
      4       3.7020      2.00000
      5       7.4671      0.00000
      6       9.5995      0.00000
      7      10.8543      0.00000
      8      11.1508      0.00000

 k-point   116 :       0.2222    0.0000    0.4444
  band No.  band energies     occupation 
      1      -3.9842      2.00000
      2      -0.3382      2.00000
      3       2.7761      2.00000
      4       3.5517      2.00000
      5       7.2549      0.00000
      6       9.7534      0.00000
      7      10.8432      0.00000
      8      11.4106      0.00000

 k-point   117 :       0.2222    0.2222   -0.2222
  band No.  band energies     occupation 
      1      -3.9842      2.00000
      2      -0.3382      2.00000
      3       2.7761      2.00000
      4       3.5517      2.00000
      5       7.2549      0.00000
      6       9.7534      0.00000
      7      10.8432      0.00000
      8      11.4106      0.00000

 k-point   118 :       0.4444    0.2222    0.4444
  band No.  band energies     occupation 
      1      -4.0670      2.00000
      2       0.0044      2.00000
      3       2.4623      2.00000
      4       3.5811      2.00000
      5       7.2744      0.00000
      6       9.7696      0.00000
      7      10.7459      0.00000
      8      11.1233      0.00000

 k-point   119 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.9842      2.00000
      2      -0.3382      2.00000
      3       2.7761      2.00000
      4       3.5517      2.00000
      5       7.2548      0.00000
      6       9.7534      0.00000
      7      10.8432      0.00000
      8      11.4106      0.00000

 k-point   120 :       0.2222   -0.2222   -0.2222
  band No.  band energies     occupation 
      1      -4.0582      2.00000
      2      -0.0693      2.00000
      3       2.7538      2.00000
      4       3.3663      2.00000
      5       7.0779      0.00000
      6       9.9636      0.00000
      7      10.7843      0.00000
      8      11.2956      0.00000

 k-point   121 :       0.4444    0.4444    0.2222
  band No.  band energies     occupation 
      1      -4.0670      2.00000
      2       0.0044      2.00000
      3       2.4623      2.00000
      4       3.5811      2.00000
      5       7.2744      0.00000
      6       9.7696      0.00000
      7      10.7459      0.00000
      8      11.1233      0.00000

 k-point   122 :       0.0000    0.2222    0.4444
  band No.  band energies     occupation 
      1      -4.0019      2.00000
      2      -0.2393      2.00000
      3       2.5130      2.00000
      4       3.7020      2.00000
      5       7.4671      0.00000
      6       9.5995      0.00000
      7      10.8543      0.00000
      8      11.1508      0.00000

 k-point   123 :      -0.2222    0.2222   -0.2222
  band No.  band energies     occupation 
      1      -3.9842      2.00000
      2      -0.3382      2.00000
      3       2.7761      2.00000
      4       3.5517      2.00000
      5       7.2548      0.00000
      6       9.7534      0.00000
      7      10.8432      0.00000
      8      11.4106      0.00000

 k-point   124 :       0.2222    0.4444    0.4444
  band No.  band energies     occupation 
      1      -4.0582      2.00000
      2      -0.0693      2.00000
      3       2.7538      2.00000
      4       3.3663      2.00000
      5       7.0779      0.00000
      6       9.9636      0.00000
      7      10.7843      0.00000
      8      11.2956      0.00000

 k-point   125 :       0.4444    0.0000    0.2222
  band No.  band energies     occupation 
      1      -4.0670      2.00000
      2       0.0044      2.00000
      3       2.4623      2.00000
      4       3.5811      2.00000
      5       7.2744      0.00000
      6       9.7696      0.00000
      7      10.7459      0.00000
      8      11.1233      0.00000

 k-point   126 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.4719      2.00000
      2      -0.8871      2.00000
      3       1.9824      2.00000
      4       3.7310      2.00000
      5       7.4161      0.00000
      6      10.4227      0.00000
      7      10.7397      0.00000
      8      11.8207      0.00000

 k-point   127 :       0.0000   -0.4444    0.2222
  band No.  band energies     occupation 
      1      -3.2910      2.00000
      2      -1.2715      2.00000
      3       2.0438      2.00000
      4       3.8665      2.00000
      5       7.6274      0.00000
      6      10.5425      0.00000
      7      10.7306      0.00000
      8      11.6221      0.00000

 k-point   128 :       0.2222    0.0000   -0.4444
  band No.  band energies     occupation 
      1      -3.3044      2.00000
      2      -1.2775      2.00000
      3       2.2371      2.00000
      4       3.6960      2.00000
      5       7.4012      0.00000
      6      10.6243      0.00000
      7      11.0345      0.00000
      8      11.6729      0.00000

 k-point   129 :       0.2222    0.2222   -0.3333
  band No.  band energies     occupation 
      1      -3.3044      2.00000
      2      -1.2775      2.00000
      3       2.2371      2.00000
      4       3.6960      2.00000
      5       7.4012      0.00000
      6      10.6243      0.00000
      7      11.0345      0.00000
      8      11.6729      0.00000

 k-point   130 :      -0.4444    0.3333   -0.4444
  band No.  band energies     occupation 
      1      -3.4719      2.00000
      2      -0.8871      2.00000
      3       1.9824      2.00000
      4       3.7310      2.00000
      5       7.4161      0.00000
      6      10.4227      0.00000
      7      10.7397      0.00000
      8      11.8207      0.00000

 k-point   131 :       0.2222   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.3044      2.00000
      2      -1.2775      2.00000
      3       2.2371      2.00000
      4       3.6960      2.00000
      5       7.4012      0.00000
      6      10.6243      0.00000
      7      11.0345      0.00000
      8      11.6729      0.00000

 k-point   132 :       0.3333   -0.2222   -0.2222
  band No.  band energies     occupation 
      1      -3.4911      2.00000
      2      -0.8809      2.00000
      3       2.2085      2.00000
      4       3.5054      2.00000
      5       7.2150      0.00000
      6      10.5727      0.00000
      7      10.9586      0.00000
      8      11.8794      0.00000

 k-point   133 :      -0.4444   -0.4444    0.3333
  band No.  band energies     occupation 
      1      -3.4719      2.00000
      2      -0.8871      2.00000
      3       1.9824      2.00000
      4       3.7310      2.00000
      5       7.4161      0.00000
      6      10.4227      0.00000
      7      10.7397      0.00000
      8      11.8207      0.00000

 k-point   134 :       0.0000    0.2222   -0.4444
  band No.  band energies     occupation 
      1      -3.2910      2.00000
      2      -1.2715      2.00000
      3       2.0438      2.00000
      4       3.8665      2.00000
      5       7.6274      0.00000
      6      10.5425      0.00000
      7      10.7306      0.00000
      8      11.6221      0.00000

 k-point   135 :      -0.2222    0.3333   -0.2222
  band No.  band energies     occupation 
      1      -3.3044      2.00000
      2      -1.2775      2.00000
      3       2.2371      2.00000
      4       3.6960      2.00000
      5       7.4012      0.00000
      6      10.6243      0.00000
      7      11.0345      0.00000
      8      11.6729      0.00000

 k-point   136 :       0.3333   -0.4444   -0.4444
  band No.  band energies     occupation 
      1      -3.4911      2.00000
      2      -0.8809      2.00000
      3       2.2085      2.00000
      4       3.5054      2.00000
      5       7.2150      0.00000
      6      10.5727      0.00000
      7      10.9586      0.00000
      8      11.8794      0.00000

 k-point   137 :      -0.4444    0.0000    0.2222
  band No.  band energies     occupation 
      1      -3.4719      2.00000
      2      -0.8871      2.00000
      3       1.9824      2.00000
      4       3.7310      2.00000
      5       7.4161      0.00000
      6      10.4227      0.00000
      7      10.7397      0.00000
      8      11.8207      0.00000

 k-point   138 :      -0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8245      2.00000
      2      -0.4036      2.00000
      3       1.8485      2.00000
      4       4.0995      2.00000
      5       7.7828      0.00000
      6      10.3141      0.00000
      7      10.5138      0.00000
      8      12.7544      0.00000

 k-point   139 :       0.0000   -0.3333    0.2222
  band No.  band energies     occupation 
      1      -3.7047      2.00000
      2      -0.7512      2.00000
      3       1.9245      2.00000
      4       4.2663      2.00000
      5       8.0051      0.00000
      6      10.3305      0.00000
      7      10.5478      0.00000
      8      12.6592      0.00000

 k-point   140 :       0.2222    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -3.7605      2.00000
      2      -0.6298      2.00000
      3       2.0251      2.00000
      4       4.0719      2.00000
      5       7.7766      0.00000
      6      10.5247      0.00000
      7      10.7024      0.00000
      8      12.5677      0.00000

 k-point   141 :       0.2222    0.2222   -0.4444
  band No.  band energies     occupation 
      1      -3.7605      2.00000
      2      -0.6298      2.00000
      3       2.0251      2.00000
      4       4.0719      2.00000
      5       7.7766      0.00000
      6      10.5247      0.00000
      7      10.7024      0.00000
      8      12.5677      0.00000

 k-point   142 :      -0.3333    0.4444   -0.3333
  band No.  band energies     occupation 
      1      -3.8245      2.00000
      2      -0.4036      2.00000
      3       1.8485      2.00000
      4       4.0995      2.00000
      5       7.7828      0.00000
      6      10.3141      0.00000
      7      10.5138      0.00000
      8      12.7544      0.00000

 k-point   143 :       0.2222   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7605      2.00000
      2      -0.6298      2.00000
      3       2.0251      2.00000
      4       4.0719      2.00000
      5       7.7766      0.00000
      6      10.5247      0.00000
      7      10.7024      0.00000
      8      12.5677      0.00000

 k-point   144 :       0.4444   -0.2222   -0.2222
  band No.  band energies     occupation 
      1      -3.8742      2.00000
      2      -0.2841      2.00000
      3       1.9842      2.00000
      4       3.8523      2.00000
      5       7.5864      0.00000
      6      10.4804      0.00000
      7      10.6788      0.00000
      8      12.7605      0.00000

 k-point   145 :      -0.3333   -0.3333    0.4444
  band No.  band energies     occupation 
      1      -3.8245      2.00000
      2      -0.4036      2.00000
      3       1.8485      2.00000
      4       4.0995      2.00000
      5       7.7828      0.00000
      6      10.3141      0.00000
      7      10.5138      0.00000
      8      12.7544      0.00000

 k-point   146 :       0.0000    0.2222   -0.3333
  band No.  band energies     occupation 
      1      -3.7047      2.00000
      2      -0.7512      2.00000
      3       1.9245      2.00000
      4       4.2663      2.00000
      5       8.0051      0.00000
      6      10.3305      0.00000
      7      10.5478      0.00000
      8      12.6592      0.00000

 k-point   147 :      -0.2222    0.4444   -0.2222
  band No.  band energies     occupation 
      1      -3.7605      2.00000
      2      -0.6298      2.00000
      3       2.0251      2.00000
      4       4.0719      2.00000
      5       7.7766      0.00000
      6      10.5247      0.00000
      7      10.7024      0.00000
      8      12.5677      0.00000

 k-point   148 :       0.4444   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.8742      2.00000
      2      -0.2841      2.00000
      3       1.9842      2.00000
      4       3.8523      2.00000
      5       7.5864      0.00000
      6      10.4804      0.00000
      7      10.6788      0.00000
      8      12.7606      0.00000

 k-point   149 :      -0.3333    0.0000    0.2222
  band No.  band energies     occupation 
      1      -3.8245      2.00000
      2      -0.4036      2.00000
      3       1.8485      2.00000
      4       4.0995      2.00000
      5       7.7828      0.00000
      6      10.3141      0.00000
      7      10.5138      0.00000
      8      12.7544      0.00000

 k-point   150 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.5948      2.00000
      2       0.6991      2.00000
      3       2.3212      2.00000
      4       4.5991      2.00000
      5       8.2797      0.00000
      6       9.9154      0.00000
      7      10.2019      0.00000
      8      11.3946      0.00000

 k-point   151 :       0.0000   -0.2222    0.2222
  band No.  band energies     occupation 
      1      -4.5498      2.00000
      2       0.4454      2.00000
      3       2.3682      2.00000
      4       4.8220      2.00000
      5       8.5043      0.00000
      6       9.6811      0.00000
      7      10.3385      0.00000
      8      11.3018      0.00000

 k-point   152 :       0.2222    0.0000   -0.2222
  band No.  band energies     occupation 
      1      -4.5948      2.00000
      2       0.6991      2.00000
      3       2.3212      2.00000
      4       4.5991      2.00000
      5       8.2797      0.00000
      6       9.9154      0.00000
      7      10.2019      0.00000
      8      11.3946      0.00000

 k-point   153 :       0.2222    0.2222    0.4444
  band No.  band energies     occupation 
      1      -4.5948      2.00000
      2       0.6991      2.00000
      3       2.3212      2.00000
      4       4.5991      2.00000
      5       8.2797      0.00000
      6       9.9154      0.00000
      7      10.2019      0.00000
      8      11.3946      0.00000

 k-point   154 :      -0.2222   -0.4444   -0.2222
  band No.  band energies     occupation 
      1      -4.5948      2.00000
      2       0.6991      2.00000
      3       2.3212      2.00000
      4       4.5991      2.00000
      5       8.2797      0.00000
      6       9.9154      0.00000
      7      10.2019      0.00000
      8      11.3946      0.00000

 k-point   155 :      -0.4444   -0.2222   -0.2222
  band No.  band energies     occupation 
      1      -4.6369      2.00000
      2       0.9668      2.00000
      3       2.3037      2.00000
      4       4.3211      2.00000
      5       8.1007      0.00000
      6      10.1207      0.00000
      7      10.1286      0.00000
      8      11.4718      0.00000

 k-point   156 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3384      2.00000
      2       0.5973      2.00000
      3       3.2554      2.00000
      4       3.2730      2.00000
      5       6.3626      0.00000
      6       7.6209      0.00000
      7      12.7589      0.00000
      8      12.7995      0.00000

 k-point   157 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.3428      2.00000
      2       0.6390      2.00000
      3       3.0877      2.00000
      4       3.3872      2.00000
      5       6.3370      0.00000
      6       7.6667      0.00000
      7      12.7863      0.00000
      8      12.8018      0.00000

 k-point   158 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.3384      2.00000
      2       0.5973      2.00000
      3       3.2554      2.00000
      4       3.2730      2.00000
      5       6.3626      0.00000
      6       7.6209      0.00000
      7      12.7589      0.00000
      8      12.7995      0.00000

 k-point   159 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6385      2.00000
      2      -0.3458      2.00000
      3       2.4723      2.00000
      4       3.1122      2.00000
      5       6.6199      0.00000
      6       7.6666      0.00000
      7      12.9259      0.00000
      8      13.1223      0.00000

 k-point   160 :       0.0000    0.4444    0.3333
  band No.  band energies     occupation 
      1      -3.6141      2.00000
      2      -0.4085      2.00000
      3       2.3887      2.00000
      4       3.2288      2.00000
      5       6.7415      0.00000
      6       7.5518      0.00000
      7      13.0901      0.00000
      8      13.1003      0.00000

 k-point   161 :       0.3333    0.0000    0.4444
  band No.  band energies     occupation 
      1      -3.5913      2.00000
      2      -0.5071      2.00000
      3       2.6248      2.00000
      4       3.1036      2.00000
      5       6.5879      0.00000
      6       7.6595      0.00000
      7      13.0825      0.00000
      8      13.3059      0.00000

 k-point   162 :       0.3333    0.3333   -0.1111
  band No.  band energies     occupation 
      1      -3.5913      2.00000
      2      -0.5071      2.00000
      3       2.6248      2.00000
      4       3.1036      2.00000
      5       6.5879      0.00000
      6       7.6595      0.00000
      7      13.0825      0.00000
      8      13.3059      0.00000

 k-point   163 :       0.4444    0.1111    0.4444
  band No.  band energies     occupation 
      1      -3.6385      2.00000
      2      -0.3458      2.00000
      3       2.4723      2.00000
      4       3.1122      2.00000
      5       6.6199      0.00000
      6       7.6666      0.00000
      7      12.9259      0.00000
      8      13.1223      0.00000

 k-point   164 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5913      2.00000
      2      -0.5071      2.00000
      3       2.6248      2.00000
      4       3.1036      2.00000
      5       6.5879      0.00000
      6       7.6595      0.00000
      7      13.0825      0.00000
      8      13.3059      0.00000

 k-point   165 :       0.1111   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.6348      2.00000
      2      -0.3704      2.00000
      3       2.6780      2.00000
      4       2.9375      2.00000
      5       6.4485      0.00000
      6       7.8251      0.00000
      7      13.0661      0.00000
      8      13.1787      0.00000

 k-point   166 :       0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1      -3.6385      2.00000
      2      -0.3458      2.00000
      3       2.4723      2.00000
      4       3.1122      2.00000
      5       6.6199      0.00000
      6       7.6666      0.00000
      7      12.9259      0.00000
      8      13.1223      0.00000

 k-point   167 :       0.0000    0.3333    0.4444
  band No.  band energies     occupation 
      1      -3.6141      2.00000
      2      -0.4085      2.00000
      3       2.3887      2.00000
      4       3.2288      2.00000
      5       6.7415      0.00000
      6       7.5518      0.00000
      7      13.0901      0.00000
      8      13.1003      0.00000

 k-point   168 :      -0.3333    0.1111   -0.3333
  band No.  band energies     occupation 
      1      -3.5913      2.00000
      2      -0.5071      2.00000
      3       2.6248      2.00000
      4       3.1036      2.00000
      5       6.5879      0.00000
      6       7.6595      0.00000
      7      13.0825      0.00000
      8      13.3059      0.00000

 k-point   169 :       0.1111    0.4444    0.4444
  band No.  band energies     occupation 
      1      -3.6348      2.00000
      2      -0.3704      2.00000
      3       2.6780      2.00000
      4       2.9375      2.00000
      5       6.4485      0.00000
      6       7.8251      0.00000
      7      13.0661      0.00000
      8      13.1787      0.00000

 k-point   170 :       0.4444    0.0000    0.3333
  band No.  band energies     occupation 
      1      -3.6385      2.00000
      2      -0.3458      2.00000
      3       2.4723      2.00000
      4       3.1122      2.00000
      5       6.6199      0.00000
      6       7.6666      0.00000
      7      12.9259      0.00000
      8      13.1223      0.00000

 k-point   171 :      -0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9068      2.00000
      2      -1.1751      2.00000
      3       1.5936      2.00000
      4       3.2163      2.00000
      5       6.8046      0.00000
      6       9.2346      0.00000
      7      12.6084      0.00000
      8      12.8699      0.00000

 k-point   172 :       0.0000   -0.4444    0.3333
  band No.  band energies     occupation 
      1      -2.7651      2.00000
      2      -1.3996      2.00000
      3       1.5383      2.00000
      4       3.3408      2.00000
      5       7.0092      0.00000
      6       9.0561      0.00000
      7      12.6571      0.00000
      8      12.8928      0.00000

 k-point   173 :       0.3333    0.0000   -0.4444
  band No.  band energies     occupation 
      1      -2.7740      2.00000
      2      -1.4256      2.00000
      3       1.7300      2.00000
      4       3.2062      2.00000
      5       6.7925      0.00000
      6       9.2366      0.00000
      7      12.8217      0.00000
      8      12.9781      0.00000

 k-point   174 :       0.3333    0.3333   -0.2222
  band No.  band energies     occupation 
      1      -2.7740      2.00000
      2      -1.4256      2.00000
      3       1.7300      2.00000
      4       3.2062      2.00000
      5       6.7925      0.00000
      6       9.2366      0.00000
      7      12.8217      0.00000
      8      12.9781      0.00000

 k-point   175 :      -0.4444    0.2222   -0.4444
  band No.  band energies     occupation 
      1      -2.9068      2.00000
      2      -1.1751      2.00000
      3       1.5936      2.00000
      4       3.2163      2.00000
      5       6.8046      0.00000
      6       9.2346      0.00000
      7      12.6084      0.00000
      8      12.8699      0.00000

 k-point   176 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.7740      2.00000
      2      -1.4256      2.00000
      3       1.7300      2.00000
      4       3.2062      2.00000
      5       6.7925      0.00000
      6       9.2366      0.00000
      7      12.8217      0.00000
      8      12.9781      0.00000

 k-point   177 :       0.2222   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9503      2.00000
      2      -1.1281      2.00000
      3       1.7741      2.00000
      4       3.0354      2.00000
      5       6.6089      0.00000
      6       9.4277      0.00000
      7      12.8369      0.00000
      8      12.8695      0.00000

 k-point   178 :      -0.4444   -0.4444    0.2222
  band No.  band energies     occupation 
      1      -2.9068      2.00000
      2      -1.1751      2.00000
      3       1.5936      2.00000
      4       3.2163      2.00000
      5       6.8046      0.00000
      6       9.2346      0.00000
      7      12.6084      0.00000
      8      12.8699      0.00000

 k-point   179 :       0.0000    0.3333   -0.4444
  band No.  band energies     occupation 
      1      -2.7651      2.00000
      2      -1.3996      2.00000
      3       1.5383      2.00000
      4       3.3408      2.00000
      5       7.0092      0.00000
      6       9.0561      0.00000
      7      12.6571      0.00000
      8      12.8928      0.00000

 k-point   180 :      -0.3333    0.2222   -0.3333
  band No.  band energies     occupation 
      1      -2.7740      2.00000
      2      -1.4256      2.00000
      3       1.7300      2.00000
      4       3.2062      2.00000
      5       6.7925      0.00000
      6       9.2366      0.00000
      7      12.8217      0.00000
      8      12.9781      0.00000

 k-point   181 :       0.2222   -0.4444   -0.4444
  band No.  band energies     occupation 
      1      -2.9503      2.00000
      2      -1.1281      2.00000
      3       1.7741      2.00000
      4       3.0354      2.00000
      5       6.6089      0.00000
      6       9.4277      0.00000
      7      12.8369      0.00000
      8      12.8695      0.00000

 k-point   182 :      -0.4444    0.0000    0.3333
  band No.  band energies     occupation 
      1      -2.9068      2.00000
      2      -1.1751      2.00000
      3       1.5936      2.00000
      4       3.2163      2.00000
      5       6.8046      0.00000
      6       9.2346      0.00000
      7      12.6084      0.00000
      8      12.8699      0.00000

 k-point   183 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.0196      2.00000
      2      -1.1028      2.00000
      3       1.3044      2.00000
      4       3.5599      2.00000
      5       7.1874      0.00000
      6      11.3538      0.00000
      7      12.0167      0.00000
      8      12.5042      0.00000

 k-point   184 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.8670      2.00000
      2      -1.3535      2.00000
      3       1.2503      2.00000
      4       3.7080      2.00000
      5       7.4067      0.00000
      6      11.1527      0.00000
      7      11.8083      0.00000
      8      12.7946      0.00000

 k-point   185 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -3.0196      2.00000
      2      -1.1028      2.00000
      3       1.3044      2.00000
      4       3.5599      2.00000
      5       7.1874      0.00000
      6      11.3538      0.00000
      7      12.0167      0.00000
      8      12.5042      0.00000

 k-point   186 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.0196      2.00000
      2      -1.1028      2.00000
      3       1.3044      2.00000
      4       3.5599      2.00000
      5       7.1874      0.00000
      6      11.3538      0.00000
      7      12.0167      0.00000
      8      12.5042      0.00000

 k-point   187 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.0196      2.00000
      2      -1.1028      2.00000
      3       1.3044      2.00000
      4       3.5599      2.00000
      5       7.1874      0.00000
      6      11.3538      0.00000
      7      12.0167      0.00000
      8      12.5042      0.00000

 k-point   188 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.1551      2.00000
      2      -0.8432      2.00000
      3       1.3634      2.00000
      4       3.3645      2.00000
      5       6.9935      0.00000
      6      11.6102      0.00000
      7      12.2269      0.00000
      8      12.4069      0.00000

 k-point   189 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9526      2.00000
      2      -1.2739      2.00000
      3       2.8785      2.00000
      4       2.8834      2.00000
      5       6.2268      0.00001
      6       6.6252      0.00000
      7      14.8138      0.00000
      8      14.8439      0.00000

 k-point   190 :       0.0000    0.4444    0.4444
  band No.  band energies     occupation 
      1      -2.9787      2.00000
      2      -1.2196      2.00000
      3       2.7218      2.00000
      4       2.9964      2.00000
      5       6.1551      0.01848
      6       6.7151      0.00000
      7      14.8069      0.00000
      8      14.8576      0.00000

 k-point   191 :       0.4444    0.0000    0.4444
  band No.  band energies     occupation 
      1      -2.9526      2.00000
      2      -1.2739      2.00000
      3       2.8785      2.00000
      4       2.8834      2.00000
      5       6.2268      0.00001
      6       6.6252      0.00000
      7      14.8138      0.00000
      8      14.8439      0.00000

 k-point   192 :      -0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.2081      2.00000
      2      -2.0197      2.00000
      3       2.2807      2.00000
      4       2.9176      2.00000
      5       6.4510      0.00000
      6       7.2678      0.00000
      7      14.7031      0.00000
      8      15.0203      0.00000

 k-point   193 :       0.0000   -0.4444    0.4444
  band No.  band energies     occupation 
      1      -2.2694      2.00000
      2      -1.9386      2.00000
      3       2.1233      2.00000
      4       3.0354      2.00000
      5       6.6566      0.00000
      6       7.0875      0.00000
      7      14.5575      0.00000
      8      14.9876      0.00000

 k-point   194 :       0.4444    0.0000   -0.4444
  band No.  band energies     occupation 
      1      -2.2081      2.00000
      2      -2.0197      2.00000
      3       2.2807      2.00000
      4       2.9176      2.00000
      5       6.4510      0.00000
      6       7.2678      0.00000
      7      14.7031      0.00000
      8      15.0204      0.00000

 k-point   195 :       0.4444    0.4444   -0.1111
  band No.  band energies     occupation 
      1      -2.2081      2.00000
      2      -2.0197      2.00000
      3       2.2807      2.00000
      4       2.9176      2.00000
      5       6.4510      0.00000
      6       7.2678      0.00000
      7      14.7031      0.00000
      8      15.0206      0.00000

 k-point   196 :      -0.4444    0.1111   -0.4444
  band No.  band energies     occupation 
      1      -2.2081      2.00000
      2      -2.0197      2.00000
      3       2.2807      2.00000
      4       2.9176      2.00000
      5       6.4510      0.00000
      6       7.2678      0.00000
      7      14.7038      0.00000
      8      15.0789      0.00000

 k-point   197 :       0.1111   -0.4444   -0.4444
  band No.  band energies     occupation 
      1      -2.4329      2.00000
      2      -1.7617      2.00000
      3       2.4043      2.00000
      4       2.7564      2.00000
      5       6.2650      0.00000
      6       7.4594      0.00000
      7      14.8390      0.00000
      8      15.0024      0.00000

 k-point   198 :       0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1      -5.1879      2.00000
      2       2.0858      2.00000
      3       3.2622      2.00000
      4       4.2004      2.00000
      5       8.0443      0.00000
      6       9.2760      0.00000
      7       9.9126      0.00000
      8      10.6233      0.00000

 k-point   199 :       0.1111    0.3333    0.2222
  band No.  band energies     occupation 
      1      -5.1700      2.00000
      2       1.8409      2.00000
      3       3.2685      2.00000
      4       4.4919      2.00000
      5       7.9556      0.00000
      6       9.3601      0.00000
      7      10.0426      0.00000
      8      10.6031      0.00000

 k-point   200 :       0.2222    0.1111    0.3333
  band No.  band energies     occupation 
      1      -5.1690      2.00000
      2       1.8169      2.00000
      3       3.2901      2.00000
      4       4.5058      2.00000
      5       7.9630      0.00000
      6       9.3709      0.00000
      7      10.0064      0.00000
      8      10.5672      0.00000

 k-point   201 :       0.2222    0.1111   -0.1111
  band No.  band energies     occupation 
      1      -5.1690      2.00000
      2       1.8169      2.00000
      3       3.2901      2.00000
      4       4.5058      2.00000
      5       7.9630      0.00000
      6       9.3709      0.00000
      7      10.0064      0.00000
      8      10.5672      0.00000

 k-point   202 :       0.3333    0.1111    0.2222
  band No.  band energies     occupation 
      1      -5.1879      2.00000
      2       2.0858      2.00000
      3       3.2622      2.00000
      4       4.2004      2.00000
      5       8.0443      0.00000
      6       9.2760      0.00000
      7       9.9126      0.00000
      8      10.6233      0.00000

 k-point   203 :       0.1111   -0.2222   -0.1111
  band No.  band energies     occupation 
      1      -5.1700      2.00000
      2       1.8409      2.00000
      3       3.2685      2.00000
      4       4.4919      2.00000
      5       7.9556      0.00000
      6       9.3601      0.00000
      7      10.0426      0.00000
      8      10.6031      0.00000

 k-point   204 :       0.1111    0.2222   -0.1111
  band No.  band energies     occupation 
      1      -5.1495      2.00000
      2       1.5870      2.00000
      3       3.3473      2.00000
      4       4.7375      2.00000
      5       7.9095      0.00000
      6       9.3517      0.00000
      7      10.1819      0.00000
      8      10.5863      0.00000

 k-point   205 :       0.1111   -0.1111   -0.2222
  band No.  band energies     occupation 
      1      -5.1700      2.00000
      2       1.8409      2.00000
      3       3.2685      2.00000
      4       4.4919      2.00000
      5       7.9556      0.00000
      6       9.3601      0.00000
      7      10.0426      0.00000
      8      10.6031      0.00000

 k-point   206 :       0.2222    0.3333    0.1111
  band No.  band energies     occupation 
      1      -5.1690      2.00000
      2       1.8169      2.00000
      3       3.2901      2.00000
      4       4.5058      2.00000
      5       7.9630      0.00000
      6       9.3709      0.00000
      7      10.0064      0.00000
      8      10.5672      0.00000

 k-point   207 :      -0.1111    0.1111   -0.2222
  band No.  band energies     occupation 
      1      -5.1495      2.00000
      2       1.5870      2.00000
      3       3.3473      2.00000
      4       4.7375      2.00000
      5       7.9095      0.00000
      6       9.3517      0.00000
      7      10.1819      0.00000
      8      10.5863      0.00000

 k-point   208 :      -0.2222    0.1111   -0.1111
  band No.  band energies     occupation 
      1      -5.1690      2.00000
      2       1.8169      2.00000
      3       3.2901      2.00000
      4       4.5058      2.00000
      5       7.9630      0.00000
      6       9.3709      0.00000
      7      10.0064      0.00000
      8      10.5672      0.00000

 k-point   209 :       0.1111    0.2222    0.3333
  band No.  band energies     occupation 
      1      -5.1700      2.00000
      2       1.8409      2.00000
      3       3.2685      2.00000
      4       4.4919      2.00000
      5       7.9556      0.00000
      6       9.3601      0.00000
      7      10.0426      0.00000
      8      10.6031      0.00000

 k-point   210 :       0.4444    0.2222    0.1111
  band No.  band energies     occupation 
      1      -4.4921      2.00000
      2       0.5905      2.00000
      3       2.7027      2.00000
      4       3.8155      2.00000
      5       8.4182      0.00000
      6       8.9698      0.00000
      7      10.4114      0.00000
      8      11.0501      0.00000

 k-point   211 :       0.1111    0.4444    0.2222
  band No.  band energies     occupation 
      1      -4.4364      2.00000
      2       0.3061      2.00000
      3       2.6954      2.00000
      4       4.0947      2.00000
      5       8.4674      0.00000
      6       9.2495      0.00000
      7      10.2329      0.00000
      8      10.9952      0.00000

 k-point   212 :       0.2222    0.1111    0.4444
  band No.  band energies     occupation 
      1      -4.4318      2.00000
      2       0.2573      2.00000
      3       2.8318      2.00000
      4       4.0040      2.00000
      5       8.4062      0.00000
      6       9.1238      0.00000
      7      10.3336      0.00000
      8      11.2682      0.00000

 k-point   213 :       0.2222    0.1111   -0.2222
  band No.  band energies     occupation 
      1      -4.4318      2.00000
      2       0.2573      2.00000
      3       2.8318      2.00000
      4       4.0040      2.00000
      5       8.4062      0.00000
      6       9.1238      0.00000
      7      10.3336      0.00000
      8      11.2682      0.00000

 k-point   214 :       0.4444    0.2222    0.3333
  band No.  band energies     occupation 
      1      -4.4921      2.00000
      2       0.5905      2.00000
      3       2.7027      2.00000
      4       3.8155      2.00000
      5       8.4182      0.00000
      6       8.9698      0.00000
      7      10.4114      0.00000
      8      11.0501      0.00000

 k-point   215 :       0.1111   -0.3333   -0.1111
  band No.  band energies     occupation 
      1      -4.4364      2.00000
      2       0.3061      2.00000
      3       2.6954      2.00000
      4       4.0947      2.00000
      5       8.4674      0.00000
      6       9.2495      0.00000
      7      10.2329      0.00000
      8      10.9952      0.00000

 k-point   216 :       0.1111    0.3333   -0.1111
  band No.  band energies     occupation 
      1      -4.4057      2.00000
      2       0.1601      2.00000
      3       2.7008      2.00000
      4       4.2671      2.00000
      5       8.2959      0.00000
      6       9.3718      0.00000
      7      10.3294      0.00000
      8      11.0549      0.00000

 k-point   217 :       0.2222   -0.1111   -0.2222
  band No.  band energies     occupation 
      1      -4.4663      2.00000
      2       0.4572      2.00000
      3       2.6548      2.00000
      4       4.0252      2.00000
      5       8.2085      0.00000
      6       9.1495      0.00000
      7      10.5091      0.00000
      8      11.1018      0.00000

 k-point   218 :      -0.3333   -0.2222   -0.4444
  band No.  band energies     occupation 
      1      -4.4674      2.00000
      2       0.4881      2.00000
      3       2.5367      2.00000
      4       4.1287      2.00000
      5       8.2603      0.00000
      6       9.2867      0.00000
      7      10.4047      0.00000
      8      10.7903      0.00000

 k-point   219 :       0.3333    0.4444    0.2222
  band No.  band energies     occupation 
      1      -4.4674      2.00000
      2       0.4881      2.00000
      3       2.5367      2.00000
      4       4.1287      2.00000
      5       8.2603      0.00000
      6       9.2867      0.00000
      7      10.4047      0.00000
      8      10.7903      0.00000

 k-point   220 :      -0.1111    0.1111   -0.3333
  band No.  band energies     occupation 
      1      -4.4057      2.00000
      2       0.1601      2.00000
      3       2.7008      2.00000
      4       4.2671      2.00000
      5       8.2959      0.00000
      6       9.3718      0.00000
      7      10.3294      0.00000
      8      11.0549      0.00000

 k-point   221 :      -0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1      -4.4663      2.00000
      2       0.4572      2.00000
      3       2.6548      2.00000
      4       4.0252      2.00000
      5       8.2085      0.00000
      6       9.1494      0.00000
      7      10.5091      0.00000
      8      11.1018      0.00000

 k-point   222 :      -0.1111    0.1111    0.3333
  band No.  band energies     occupation 
      1      -4.4364      2.00000
      2       0.3061      2.00000
      3       2.6954      2.00000
      4       4.0947      2.00000
      5       8.4674      0.00000
      6       9.2495      0.00000
      7      10.2329      0.00000
      8      10.9952      0.00000

 k-point   223 :      -0.2222    0.2222   -0.1111
  band No.  band energies     occupation 
      1      -4.4318      2.00000
      2       0.2573      2.00000
      3       2.8318      2.00000
      4       4.0040      2.00000
      5       8.4062      0.00000
      6       9.1238      0.00000
      7      10.3336      0.00000
      8      11.2682      0.00000

 k-point   224 :      -0.4444   -0.3333   -0.2222
  band No.  band energies     occupation 
      1      -4.4921      2.00000
      2       0.5905      2.00000
      3       2.7027      2.00000
      4       3.8155      2.00000
      5       8.4182      0.00000
      6       8.9698      0.00000
      7      10.4114      0.00000
      8      11.0501      0.00000

 k-point   225 :       0.2222    0.3333    0.4444
  band No.  band energies     occupation 
      1      -4.4663      2.00000
      2       0.4572      2.00000
      3       2.6548      2.00000
      4       4.0252      2.00000
      5       8.2085      0.00000
      6       9.1495      0.00000
      7      10.5091      0.00000
      8      11.1018      0.00000

 k-point   226 :      -0.3333   -0.1111    0.1111
  band No.  band energies     occupation 
      1      -4.4674      2.00000
      2       0.4881      2.00000
      3       2.5367      2.00000
      4       4.1287      2.00000
      5       8.2603      0.00000
      6       9.2867      0.00000
      7      10.4047      0.00000
      8      10.7903      0.00000

 k-point   227 :       0.1111   -0.2222    0.2222
  band No.  band energies     occupation 
      1      -4.4057      2.00000
      2       0.1601      2.00000
      3       2.7008      2.00000
      4       4.2671      2.00000
      5       8.2959      0.00000
      6       9.3718      0.00000
      7      10.3294      0.00000
      8      11.0549      0.00000

 k-point   228 :       0.3333   -0.1111    0.1111
  band No.  band energies     occupation 
      1      -4.4674      2.00000
      2       0.4881      2.00000
      3       2.5367      2.00000
      4       4.1287      2.00000
      5       8.2603      0.00000
      6       9.2867      0.00000
      7      10.4047      0.00000
      8      10.7903      0.00000

 k-point   229 :      -0.1111   -0.2222    0.2222
  band No.  band energies     occupation 
      1      -4.4057      2.00000
      2       0.1601      2.00000
      3       2.7008      2.00000
      4       4.2671      2.00000
      5       8.2959      0.00000
      6       9.3718      0.00000
      7      10.3294      0.00000
      8      11.0549      0.00000

 k-point   230 :      -0.2222   -0.4444   -0.3333
  band No.  band energies     occupation 
      1      -4.4663      2.00000
      2       0.4572      2.00000
      3       2.6548      2.00000
      4       4.0252      2.00000
      5       8.2085      0.00000
      6       9.1494      0.00000
      7      10.5091      0.00000
      8      11.1018      0.00000

 k-point   231 :      -0.4444   -0.1111   -0.2222
  band No.  band energies     occupation 
      1      -4.4921      2.00000
      2       0.5905      2.00000
      3       2.7027      2.00000
      4       3.8155      2.00000
      5       8.4182      0.00000
      6       8.9698      0.00000
      7      10.4114      0.00000
      8      11.0501      0.00000

 k-point   232 :      -0.2222   -0.4444   -0.1111
  band No.  band energies     occupation 
      1      -4.4318      2.00000
      2       0.2573      2.00000
      3       2.8318      2.00000
      4       4.0040      2.00000
      5       8.4062      0.00000
      6       9.1238      0.00000
      7      10.3336      0.00000
      8      11.2682      0.00000

 k-point   233 :      -0.1111   -0.2222   -0.4444
  band No.  band energies     occupation 
      1      -4.4364      2.00000
      2       0.3061      2.00000
      3       2.6954      2.00000
      4       4.0947      2.00000
      5       8.4674      0.00000
      6       9.2495      0.00000
      7      10.2329      0.00000
      8      10.9952      0.00000

 k-point   234 :      -0.4444    0.2222    0.1111
  band No.  band energies     occupation 
      1      -3.7608      2.00000
      2      -0.6689      2.00000
      3       2.5184      2.00000
      4       3.5652      2.00000
      5       8.4714      0.00000
      6       8.6016      0.00000
      7      11.0181      0.00000
      8      12.1047      0.00000

 k-point   235 :       0.1111   -0.4444    0.2222
  band No.  band energies     occupation 
      1      -3.6102      2.00000
      2      -1.0341      2.00000
      3       2.4852      2.00000
      4       3.8372      2.00000
      5       8.5071      0.00000
      6       8.9294      0.00000
      7      10.9404      0.00000
      8      11.9068      0.00000

 k-point   236 :       0.2222    0.1111   -0.4444
  band No.  band energies     occupation 
      1      -3.6104      2.00000
      2      -1.0557      2.00000
      3       2.6986      2.00000
      4       3.6288      2.00000
      5       8.5061      0.00000
      6       8.7420      0.00000
      7      11.2006      0.00000
      8      12.0726      0.00000

 k-point   237 :       0.2222    0.1111   -0.3333
  band No.  band energies     occupation 
      1      -3.6104      2.00000
      2      -1.0557      2.00000
      3       2.6986      2.00000
      4       3.6288      2.00000
      5       8.5061      0.00000
      6       8.7420      0.00000
      7      11.2006      0.00000
      8      12.0726      0.00000

 k-point   238 :      -0.4444    0.3333    0.4444
  band No.  band energies     occupation 
      1      -3.7608      2.00000
      2      -0.6689      2.00000
      3       2.5184      2.00000
      4       3.5652      2.00000
      5       8.4714      0.00000
      6       8.6016      0.00000
      7      11.0181      0.00000
      8      12.1047      0.00000

 k-point   239 :       0.1111   -0.4444   -0.1111
  band No.  band energies     occupation 
      1      -3.6102      2.00000
      2      -1.0341      2.00000
      3       2.4852      2.00000
      4       3.8372      2.00000
      5       8.5071      0.00000
      6       8.9294      0.00000
      7      10.9404      0.00000
      8      11.9068      0.00000

 k-point   240 :       0.1111    0.4444   -0.1111
  band No.  band energies     occupation 
      1      -3.5832      2.00000
      2      -1.0942      2.00000
      3       2.4770      2.00000
      4       3.8999      2.00000
      5       8.3940      0.00000
      6       9.0281      0.00000
      7      10.9067      0.00000
      8      12.0953      0.00000

 k-point   241 :       0.3333   -0.1111   -0.2222
  band No.  band energies     occupation 
      1      -3.7413      2.00000
      2      -0.7187      2.00000
      3       2.4876      2.00000
      4       3.6455      2.00000
      5       8.2912      0.00000
      6       8.7705      0.00000
      7      10.9960      0.00000
      8      12.2813      0.00000

 k-point   242 :      -0.4444   -0.3333    0.4444
  band No.  band energies     occupation 
      1      -3.7357      2.00000
      2      -0.7072      2.00000
      3       2.2922      2.00000
      4       3.8535      2.00000
      5       8.3071      0.00000
      6       8.9325      0.00000
      7      10.7242      0.00000
      8      12.1152      0.00000

 k-point   243 :       0.4444   -0.4444    0.3333
  band No.  band energies     occupation 
      1      -3.7357      2.00000
      2      -0.7072      2.00000
      3       2.2922      2.00000
      4       3.8535      2.00000
      5       8.3071      0.00000
      6       8.9325      0.00000
      7      10.7242      0.00000
      8      12.1152      0.00000

 k-point   244 :      -0.1111    0.1111   -0.4444
  band No.  band energies     occupation 
      1      -3.5832      2.00000
      2      -1.0942      2.00000
      3       2.4770      2.00000
      4       3.8999      2.00000
      5       8.3940      0.00000
      6       9.0281      0.00000
      7      10.9067      0.00000
      8      12.0953      0.00000

 k-point   245 :      -0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1      -3.7413      2.00000
      2      -0.7187      2.00000
      3       2.4876      2.00000
      4       3.6455      2.00000
      5       8.2912      0.00000
      6       8.7705      0.00000
      7      10.9960      0.00000
      8      12.2813      0.00000

 k-point   246 :      -0.1111    0.1111    0.4444
  band No.  band energies     occupation 
      1      -3.6102      2.00000
      2      -1.0341      2.00000
      3       2.4852      2.00000
      4       3.8372      2.00000
      5       8.5071      0.00000
      6       8.9294      0.00000
      7      10.9404      0.00000
      8      11.9068      0.00000

 k-point   247 :      -0.2222    0.3333   -0.1111
  band No.  band energies     occupation 
      1      -3.6104      2.00000
      2      -1.0557      2.00000
      3       2.6986      2.00000
      4       3.6288      2.00000
      5       8.5061      0.00000
      6       8.7420      0.00000
      7      11.2006      0.00000
      8      12.0726      0.00000

 k-point   248 :       0.4444   -0.4444   -0.3333
  band No.  band energies     occupation 
      1      -3.7608      2.00000
      2      -0.6689      2.00000
      3       2.5184      2.00000
      4       3.5652      2.00000
      5       8.4714      0.00000
      6       8.6016      0.00000
      7      11.0181      0.00000
      8      12.1047      0.00000

 k-point   249 :       0.3333    0.4444   -0.4444
  band No.  band energies     occupation 
      1      -3.7413      2.00000
      2      -0.7187      2.00000
      3       2.4876      2.00000
      4       3.6455      2.00000
      5       8.2912      0.00000
      6       8.7705      0.00000
      7      10.9960      0.00000
      8      12.2813      0.00000

 k-point   250 :      -0.4444   -0.1111    0.1111
  band No.  band energies     occupation 
      1      -3.7357      2.00000
      2      -0.7072      2.00000
      3       2.2922      2.00000
      4       3.8535      2.00000
      5       8.3071      0.00000
      6       8.9325      0.00000
      7      10.7242      0.00000
      8      12.1152      0.00000

 k-point   251 :       0.1111   -0.3333    0.2222
  band No.  band energies     occupation 
      1      -3.5832      2.00000
      2      -1.0942      2.00000
      3       2.4770      2.00000
      4       3.8999      2.00000
      5       8.3940      0.00000
      6       9.0281      0.00000
      7      10.9067      0.00000
      8      12.0953      0.00000

 k-point   252 :       0.4444   -0.1111    0.1111
  band No.  band energies     occupation 
      1      -3.7357      2.00000
      2      -0.7072      2.00000
      3       2.2922      2.00000
      4       3.8535      2.00000
      5       8.3071      0.00000
      6       8.9325      0.00000
      7      10.7242      0.00000
      8      12.1152      0.00000

 k-point   253 :      -0.1111   -0.2222    0.3333
  band No.  band energies     occupation 
      1      -3.5832      2.00000
      2      -1.0942      2.00000
      3       2.4770      2.00000
      4       3.8999      2.00000
      5       8.3940      0.00000
      6       9.0281      0.00000
      7      10.9067      0.00000
      8      12.0953      0.00000

 k-point   254 :      -0.3333    0.4444   -0.4444
  band No.  band energies     occupation 
      1      -3.7413      2.00000
      2      -0.7187      2.00000
      3       2.4876      2.00000
      4       3.6455      2.00000
      5       8.2912      0.00000
      6       8.7705      0.00000
      7      10.9960      0.00000
      8      12.2813      0.00000

 k-point   255 :       0.4444   -0.1111   -0.2222
  band No.  band energies     occupation 
      1      -3.7608      2.00000
      2      -0.6689      2.00000
      3       2.5184      2.00000
      4       3.5652      2.00000
      5       8.4714      0.00000
      6       8.6016      0.00000
      7      11.0181      0.00000
      8      12.1047      0.00000

 k-point   256 :      -0.2222    0.4444   -0.1111
  band No.  band energies     occupation 
      1      -3.6104      2.00000
      2      -1.0557      2.00000
      3       2.6986      2.00000
      4       3.6288      2.00000
      5       8.5061      0.00000
      6       8.7420      0.00000
      7      11.2006      0.00000
      8      12.0726      0.00000

 k-point   257 :      -0.1111   -0.2222    0.4444
  band No.  band energies     occupation 
      1      -3.6102      2.00000
      2      -1.0341      2.00000
      3       2.4852      2.00000
      4       3.8372      2.00000
      5       8.5071      0.00000
      6       8.9294      0.00000
      7      10.9404      0.00000
      8      11.9068      0.00000

 k-point   258 :       0.4444    0.3333    0.1111
  band No.  band energies     occupation 
      1      -4.2035      2.00000
      2       0.5014      2.00000
      3       2.5822      2.00000
      4       3.1142      2.00000
      5       7.4980      0.00000
      6       8.4419      0.00000
      7      10.7926      0.00000
      8      12.7245      0.00000

 k-point   259 :       0.1111    0.4444    0.3333
  band No.  band energies     occupation 
      1      -4.1731      2.00000
      2       0.3394      2.00000
      3       2.5598      2.00000
      4       3.3044      2.00000
      5       7.4039      0.00000
      6       8.4891      0.00000
      7      10.9995      0.00000
      8      12.7079      0.00000

 k-point   260 :       0.3333    0.1111    0.4444
  band No.  band energies     occupation 
      1      -4.1688      2.00000
      2       0.3065      2.00000
      3       2.6001      2.00000
      4       3.3036      2.00000
      5       7.4342      0.00000
      6       8.4396      0.00000
      7      11.0082      0.00000
      8      12.6732      0.00000

 k-point   261 :       0.3333    0.2222   -0.1111
  band No.  band energies     occupation 
      1      -4.1688      2.00000
      2       0.3065      2.00000
      3       2.6001      2.00000
      4       3.3036      2.00000
      5       7.4342      0.00000
      6       8.4396      0.00000
      7      11.0082      0.00000
      8      12.6732      0.00000

 k-point   262 :       0.4444    0.1111    0.3333
  band No.  band energies     occupation 
      1      -4.2035      2.00000
      2       0.5014      2.00000
      3       2.5822      2.00000
      4       3.1142      2.00000
      5       7.4980      0.00000
      6       8.4419      0.00000
      7      10.7926      0.00000
      8      12.7245      0.00000

 k-point   263 :       0.1111   -0.3333   -0.2222
  band No.  band energies     occupation 
      1      -4.1731      2.00000
      2       0.3394      2.00000
      3       2.5598      2.00000
      4       3.3044      2.00000
      5       7.4039      0.00000
      6       8.4891      0.00000
      7      10.9995      0.00000
      8      12.7079      0.00000

 k-point   264 :       0.2222    0.3333   -0.1111
  band No.  band energies     occupation 
      1      -4.1333      2.00000
      2       0.1319      2.00000
      3       2.6317      2.00000
      4       3.4545      2.00000
      5       7.3798      0.00000
      6       8.4359      0.00000
      7      11.2072      0.00000
      8      12.6953      0.00000

 k-point   265 :       0.1111   -0.2222   -0.3333
  band No.  band energies     occupation 
      1      -4.1731      2.00000
      2       0.3394      2.00000
      3       2.5598      2.00000
      4       3.3044      2.00000
      5       7.4039      0.00000
      6       8.4891      0.00000
      7      10.9995      0.00000
      8      12.7079      0.00000

 k-point   266 :       0.3333    0.4444    0.1111
  band No.  band energies     occupation 
      1      -4.1688      2.00000
      2       0.3065      2.00000
      3       2.6001      2.00000
      4       3.3036      2.00000
      5       7.4342      0.00000
      6       8.4396      0.00000
      7      11.0082      0.00000
      8      12.6732      0.00000

 k-point   267 :      -0.2222    0.1111   -0.3333
  band No.  band energies     occupation 
      1      -4.1333      2.00000
      2       0.1319      2.00000
      3       2.6317      2.00000
      4       3.4545      2.00000
      5       7.3798      0.00000
      6       8.4359      0.00000
      7      11.2072      0.00000
      8      12.6953      0.00000

 k-point   268 :      -0.3333    0.1111   -0.2222
  band No.  band energies     occupation 
      1      -4.1688      2.00000
      2       0.3065      2.00000
      3       2.6001      2.00000
      4       3.3036      2.00000
      5       7.4342      0.00000
      6       8.4396      0.00000
      7      11.0082      0.00000
      8      12.6732      0.00000

 k-point   269 :       0.1111    0.3333    0.4444
  band No.  band energies     occupation 
      1      -4.1731      2.00000
      2       0.3394      2.00000
      3       2.5598      2.00000
      4       3.3044      2.00000
      5       7.4039      0.00000
      6       8.4891      0.00000
      7      10.9995      0.00000
      8      12.7079      0.00000

 k-point   270 :      -0.4444    0.3333    0.1111
  band No.  band energies     occupation 
      1      -3.4368      2.00000
      2      -0.5418      2.00000
      3       1.9091      2.00000
      4       2.8798      2.00000
      5       7.8745      0.00000
      6       9.4886      0.00000
      7      10.4128      0.00000
      8      13.1079      0.00000

 k-point   271 :       0.1111   -0.4444    0.3333
  band No.  band energies     occupation 
      1      -3.3338      2.00000
      2      -0.7990      2.00000
      3       1.8592      2.00000
      4       3.1003      2.00000
      5       8.0312      0.00000
      6       9.3377      0.00000
      7      10.5640      0.00000
      8      13.0493      0.00000

 k-point   272 :       0.3333    0.1111   -0.4444
  band No.  band energies     occupation 
      1      -3.3280      2.00000
      2      -0.8514      2.00000
      3       2.0984      2.00000
      4       2.9121      2.00000
      5       7.8412      0.00000
      6       9.5277      0.00000
      7      10.5453      0.00000
      8      13.2767      0.00000

 k-point   273 :       0.3333    0.2222   -0.2222
  band No.  band energies     occupation 
      1      -3.3280      2.00000
      2      -0.8514      2.00000
      3       2.0984      2.00000
      4       2.9121      2.00000
      5       7.8412      0.00000
      6       9.5277      0.00000
      7      10.5453      0.00000
      8      13.2767      0.00000

 k-point   274 :      -0.4444    0.2222    0.4444
  band No.  band energies     occupation 
      1      -3.4368      2.00000
      2      -0.5418      2.00000
      3       1.9091      2.00000
      4       2.8798      2.00000
      5       7.8745      0.00000
      6       9.4886      0.00000
      7      10.4128      0.00000
      8      13.1079      0.00000

 k-point   275 :       0.1111   -0.4444   -0.2222
  band No.  band energies     occupation 
      1      -3.3338      2.00000
      2      -0.7990      2.00000
      3       1.8592      2.00000
      4       3.1003      2.00000
      5       8.0312      0.00000
      6       9.3377      0.00000
      7      10.5640      0.00000
      8      13.0493      0.00000

 k-point   276 :       0.2222    0.4444   -0.1111
  band No.  band energies     occupation 
      1      -3.2838      2.00000
      2      -0.9402      2.00000
      3       1.9814      2.00000
      4       3.1001      2.00000
      5       7.8025      0.00000
      6       9.5339      0.00000
      7      10.7360      0.00000
      8      13.0835      0.00000

 k-point   277 :       0.2222   -0.2222   -0.3333
  band No.  band energies     occupation 
      1      -3.4068      2.00000
      2      -0.6429      2.00000
      3       2.0151      2.00000
      4       2.8660      2.00000
      5       7.6536      0.00000
      6       9.7180      0.00000
      7      10.5621      0.00000
      8      13.1315      0.00000

 k-point   278 :      -0.4444   -0.2222    0.4444
  band No.  band energies     occupation 
      1      -3.3948      2.00000
      2      -0.6432      2.00000
      3       1.8137      2.00000
      4       3.0665      2.00000
      5       7.8251      0.00000
      6       9.4919      0.00000
      7      10.6208      0.00000
      8      12.8997      0.00000

 k-point   279 :       0.4444   -0.4444    0.2222
  band No.  band energies     occupation 
      1      -3.3948      2.00000
      2      -0.6432      2.00000
      3       1.8137      2.00000
      4       3.0665      2.00000
      5       7.8251      0.00000
      6       9.4919      0.00000
      7      10.6208      0.00000
      8      12.8997      0.00000

 k-point   280 :      -0.2222    0.1111   -0.4444
  band No.  band energies     occupation 
      1      -3.2838      2.00000
      2      -0.9402      2.00000
      3       1.9814      2.00000
      4       3.1001      2.00000
      5       7.8025      0.00000
      6       9.5339      0.00000
      7      10.7360      0.00000
      8      13.0835      0.00000

 k-point   281 :      -0.2222    0.3333    0.2222
  band No.  band energies     occupation 
      1      -3.4068      2.00000
      2      -0.6429      2.00000
      3       2.0151      2.00000
      4       2.8660      2.00000
      5       7.6536      0.00000
      6       9.7180      0.00000
      7      10.5621      0.00000
      8      13.1315      0.00000

 k-point   282 :      -0.1111    0.2222    0.4444
  band No.  band energies     occupation 
      1      -3.3338      2.00000
      2      -0.7990      2.00000
      3       1.8592      2.00000
      4       3.1003      2.00000
      5       8.0312      0.00000
      6       9.3377      0.00000
      7      10.5640      0.00000
      8      13.0493      0.00000

 k-point   283 :      -0.3333    0.2222   -0.2222
  band No.  band energies     occupation 
      1      -3.3280      2.00000
      2      -0.8514      2.00000
      3       2.0984      2.00000
      4       2.9121      2.00000
      5       7.8412      0.00000
      6       9.5277      0.00000
      7      10.5453      0.00000
      8      13.2767      0.00000

 k-point   284 :       0.4444   -0.4444   -0.2222
  band No.  band energies     occupation 
      1      -3.4368      2.00000
      2      -0.5418      2.00000
      3       1.9091      2.00000
      4       2.8798      2.00000
      5       7.8745      0.00000
      6       9.4886      0.00000
      7      10.4128      0.00000
      8      13.1079      0.00000

 k-point   285 :       0.2222    0.4444   -0.4444
  band No.  band energies     occupation 
      1      -3.4068      2.00000
      2      -0.6429      2.00000
      3       2.0151      2.00000
      4       2.8660      2.00000
      5       7.6536      0.00000
      6       9.7180      0.00000
      7      10.5621      0.00000
      8      13.1315      0.00000

 k-point   286 :      -0.4444   -0.2222    0.1111
  band No.  band energies     occupation 
      1      -3.3948      2.00000
      2      -0.6432      2.00000
      3       1.8137      2.00000
      4       3.0665      2.00000
      5       7.8251      0.00000
      6       9.4919      0.00000
      7      10.6208      0.00000
      8      12.8997      0.00000

 k-point   287 :       0.2222   -0.2222    0.3333
  band No.  band energies     occupation 
      1      -3.2838      2.00000
      2      -0.9402      2.00000
      3       1.9814      2.00000
      4       3.1001      2.00000
      5       7.8025      0.00000
      6       9.5339      0.00000
      7      10.7360      0.00000
      8      13.0835      0.00000

 k-point   288 :       0.4444   -0.1111    0.2222
  band No.  band energies     occupation 
      1      -3.3948      2.00000
      2      -0.6432      2.00000
      3       1.8137      2.00000
      4       3.0665      2.00000
      5       7.8251      0.00000
      6       9.4919      0.00000
      7      10.6208      0.00000
      8      12.8997      0.00000

 k-point   289 :      -0.2222   -0.3333    0.2222
  band No.  band energies     occupation 
      1      -3.2838      2.00000
      2      -0.9402      2.00000
      3       1.9814      2.00000
      4       3.1001      2.00000
      5       7.8025      0.00000
      6       9.5339      0.00000
      7      10.7360      0.00000
      8      13.0835      0.00000

 k-point   290 :      -0.2222    0.4444   -0.4444
  band No.  band energies     occupation 
      1      -3.4068      2.00000
      2      -0.6429      2.00000
      3       2.0151      2.00000
      4       2.8660      2.00000
      5       7.6536      0.00000
      6       9.7180      0.00000
      7      10.5621      0.00000
      8      13.1315      0.00000

 k-point   291 :       0.4444   -0.1111   -0.3333
  band No.  band energies     occupation 
      1      -3.4368      2.00000
      2      -0.5418      2.00000
      3       1.9091      2.00000
      4       2.8798      2.00000
      5       7.8745      0.00000
      6       9.4886      0.00000
      7      10.4128      0.00000
      8      13.1079      0.00000

 k-point   292 :      -0.3333    0.4444   -0.1111
  band No.  band energies     occupation 
      1      -3.3280      2.00000
      2      -0.8514      2.00000
      3       2.0984      2.00000
      4       2.9121      2.00000
      5       7.8412      0.00000
      6       9.5277      0.00000
      7      10.5453      0.00000
      8      13.2767      0.00000

 k-point   293 :      -0.1111   -0.3333    0.4444
  band No.  band energies     occupation 
      1      -3.3338      2.00000
      2      -0.7990      2.00000
      3       1.8592      2.00000
      4       3.1003      2.00000
      5       8.0312      0.00000
      6       9.3377      0.00000
      7      10.5640      0.00000
      8      13.0493      0.00000

 k-point   294 :      -0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1      -3.0849      2.00000
      2      -1.0008      2.00000
      3       1.5280      2.00000
      4       3.0565      2.00000
      5       8.1373      0.00000
      6       9.9111      0.00000
      7      11.6730      0.00000
      8      12.2257      0.00000

 k-point   295 :       0.1111   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.8792      2.00000
      2      -1.3755      2.00000
      3       1.5156      2.00000
      4       3.2497      2.00000
      5       8.3376      0.00000
      6      10.0223      0.00000
      7      11.4652      0.00000
      8      12.0879      0.00000

 k-point   296 :       0.3333    0.1111   -0.3333
  band No.  band energies     occupation 
      1      -2.9523      2.00000
      2      -1.2848      2.00000
      3       1.6889      2.00000
      4       3.0499      2.00000
      5       8.1161      0.00000
      6      10.1609      0.00000
      7      11.4456      0.00000
      8      12.2598      0.00000

 k-point   297 :       0.3333    0.2222   -0.3333
  band No.  band energies     occupation 
      1      -2.9523      2.00000
      2      -1.2848      2.00000
      3       1.6889      2.00000
      4       3.0499      2.00000
      5       8.1161      0.00000
      6      10.1609      0.00000
      7      11.4456      0.00000
      8      12.2598      0.00000

 k-point   298 :      -0.3333    0.3333   -0.4444
  band No.  band energies     occupation 
      1      -3.0849      2.00000
      2      -1.0008      2.00000
      3       1.5280      2.00000
      4       3.0565      2.00000
      5       8.1373      0.00000
      6       9.9111      0.00000
      7      11.6730      0.00000
      8      12.2257      0.00000

 k-point   299 :       0.1111    0.4444   -0.2222
  band No.  band energies     occupation 
      1      -2.8792      2.00000
      2      -1.3755      2.00000
      3       1.5156      2.00000
      4       3.2497      2.00000
      5       8.3376      0.00000
      6      10.0223      0.00000
      7      11.4652      0.00000
      8      12.0879      0.00000

 k-point   300 :       0.2222   -0.4444   -0.1111
  band No.  band energies     occupation 
      1      -2.9393      2.00000
      2      -1.2912      2.00000
      3       1.5972      2.00000
      4       3.1449      2.00000
      5       8.1079      0.00000
      6      10.2938      0.00000
      7      11.5201      0.00000
      8      12.0863      0.00000

 k-point   301 :       0.3333   -0.2222   -0.3333
  band No.  band energies     occupation 
      1      -3.1338      2.00000
      2      -0.9197      2.00000
      3       1.6317      2.00000
      4       2.9161      2.00000
      5       7.9257      0.00000
      6      10.1616      0.00000
      7      11.7884      0.00000
      8      12.1640      0.00000

 k-point   302 :       0.4444   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0626      2.00000
      2      -1.0316      2.00000
      3       1.4559      2.00000
      4       3.1542      2.00000
      5       8.1127      0.00000
      6      10.0540      0.00000
      7      11.7275      0.00000
      8      12.1335      0.00000

 k-point   303 :      -0.4444   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0626      2.00000
      2      -1.0316      2.00000
      3       1.4559      2.00000
      4       3.1542      2.00000
      5       8.1127      0.00000
      6      10.0540      0.00000
      7      11.7275      0.00000
      8      12.1335      0.00000

 k-point   304 :      -0.2222    0.1111    0.4444
  band No.  band energies     occupation 
      1      -2.9393      2.00000
      2      -1.2912      2.00000
      3       1.5972      2.00000
      4       3.1449      2.00000
      5       8.1079      0.00000
      6      10.2938      0.00000
      7      11.5201      0.00000
      8      12.0863      0.00000

 k-point   305 :      -0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1      -3.1338      2.00000
      2      -0.9197      2.00000
      3       1.6317      2.00000
      4       2.9161      2.00000
      5       7.9257      0.00000
      6      10.1616      0.00000
      7      11.7884      0.00000
      8      12.1640      0.00000

 k-point   306 :      -0.1111    0.2222   -0.4444
  band No.  band energies     occupation 
      1      -2.8792      2.00000
      2      -1.3755      2.00000
      3       1.5156      2.00000
      4       3.2497      2.00000
      5       8.3376      0.00000
      6      10.0223      0.00000
      7      11.4652      0.00000
      8      12.0879      0.00000

 k-point   307 :      -0.3333    0.3333   -0.2222
  band No.  band energies     occupation 
      1      -2.9523      2.00000
      2      -1.2848      2.00000
      3       1.6889      2.00000
      4       3.0499      2.00000
      5       8.1161      0.00000
      6      10.1609      0.00000
      7      11.4456      0.00000
      8      12.2598      0.00000

 k-point   308 :       0.3333    0.4444   -0.3333
  band No.  band energies     occupation 
      1      -3.0849      2.00000
      2      -1.0008      2.00000
      3       1.5280      2.00000
      4       3.0565      2.00000
      5       8.1373      0.00000
      6       9.9111      0.00000
      7      11.6730      0.00000
      8      12.2257      0.00000

 k-point   309 :       0.3333   -0.4444   -0.3333
  band No.  band energies     occupation 
      1      -3.1338      2.00000
      2      -0.9197      2.00000
      3       1.6317      2.00000
      4       2.9161      2.00000
      5       7.9257      0.00000
      6      10.1616      0.00000
      7      11.7884      0.00000
      8      12.1640      0.00000

 k-point   310 :       0.4444   -0.2222    0.1111
  band No.  band energies     occupation 
      1      -3.0626      2.00000
      2      -1.0316      2.00000
      3       1.4559      2.00000
      4       3.1542      2.00000
      5       8.1127      0.00000
      6      10.0540      0.00000
      7      11.7275      0.00000
      8      12.1335      0.00000

 k-point   311 :       0.2222   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9393      2.00000
      2      -1.2912      2.00000
      3       1.5972      2.00000
      4       3.1449      2.00000
      5       8.1079      0.00000
      6      10.2938      0.00000
      7      11.5201      0.00000
      8      12.0863      0.00000

 k-point   312 :      -0.4444   -0.1111    0.2222
  band No.  band energies     occupation 
      1      -3.0626      2.00000
      2      -1.0316      2.00000
      3       1.4559      2.00000
      4       3.1542      2.00000
      5       8.1127      0.00000
      6      10.0540      0.00000
      7      11.7275      0.00000
      8      12.1335      0.00000

 k-point   313 :      -0.2222   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9393      2.00000
      2      -1.2912      2.00000
      3       1.5972      2.00000
      4       3.1449      2.00000
      5       8.1079      0.00000
      6      10.2938      0.00000
      7      11.5201      0.00000
      8      12.0863      0.00000

 k-point   314 :      -0.3333    0.3333    0.4444
  band No.  band energies     occupation 
      1      -3.1338      2.00000
      2      -0.9197      2.00000
      3       1.6317      2.00000
      4       2.9161      2.00000
      5       7.9257      0.00000
      6      10.1616      0.00000
      7      11.7884      0.00000
      8      12.1640      0.00000

 k-point   315 :       0.3333   -0.1111   -0.3333
  band No.  band energies     occupation 
      1      -3.0849      2.00000
      2      -1.0008      2.00000
      3       1.5280      2.00000
      4       3.0565      2.00000
      5       8.1373      0.00000
      6       9.9111      0.00000
      7      11.6730      0.00000
      8      12.2257      0.00000

 k-point   316 :      -0.3333    0.3333   -0.1111
  band No.  band energies     occupation 
      1      -2.9523      2.00000
      2      -1.2848      2.00000
      3       1.6889      2.00000
      4       3.0499      2.00000
      5       8.1161      0.00000
      6      10.1609      0.00000
      7      11.4456      0.00000
      8      12.2598      0.00000

 k-point   317 :      -0.1111   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.8792      2.00000
      2      -1.3755      2.00000
      3       1.5156      2.00000
      4       3.2497      2.00000
      5       8.3376      0.00000
      6      10.0223      0.00000
      7      11.4652      0.00000
      8      12.0879      0.00000

 k-point   318 :      -0.2222    0.3333    0.1111
  band No.  band energies     occupation 
      1      -3.6951      2.00000
      2      -0.3605      2.00000
      3       1.7051      2.00000
      4       3.5278      2.00000
      5       8.6118      0.00000
      6       9.5848      0.00000
      7      10.4909      0.00000
      8      12.4795      0.00000

 k-point   319 :       0.1111   -0.2222    0.3333
  band No.  band energies     occupation 
      1      -3.6092      2.00000
      2      -0.6131      2.00000
      3       1.7212      2.00000
      4       3.7076      2.00000
      5       8.8473      0.00000
      6       9.5149      0.00000
      7      10.4380      0.00000
      8      12.4178      0.00000

 k-point   320 :       0.3333    0.1111   -0.2222
  band No.  band energies     occupation 
      1      -3.6915      2.00000
      2      -0.3766      2.00000
      3       1.7173      2.00000
      4       3.5333      2.00000
      5       8.5896      0.00000
      6       9.6538      0.00000
      7      10.4347      0.00000
      8      12.4318      0.00000

 k-point   321 :       0.3333    0.2222   -0.4444
  band No.  band energies     occupation 
      1      -3.6915      2.00000
      2      -0.3766      2.00000
      3       1.7173      2.00000
      4       3.5333      2.00000
      5       8.5896      0.00000
      6       9.6538      0.00000
      7      10.4347      0.00000
      8      12.4318      0.00000

 k-point   322 :      -0.2222    0.4444   -0.3333
  band No.  band energies     occupation 
      1      -3.6951      2.00000
      2      -0.3605      2.00000
      3       1.7051      2.00000
      4       3.5278      2.00000
      5       8.6118      0.00000
      6       9.5848      0.00000
      7      10.4909      0.00000
      8      12.4795      0.00000

 k-point   323 :       0.1111    0.3333   -0.2222
  band No.  band energies     occupation 
      1      -3.6092      2.00000
      2      -0.6131      2.00000
      3       1.7212      2.00000
      4       3.7076      2.00000
      5       8.8473      0.00000
      6       9.5149      0.00000
      7      10.4380      0.00000
      8      12.4178      0.00000

 k-point   324 :       0.4444   -0.2222   -0.3333
  band No.  band energies     occupation 
      1      -3.7697      2.00000
      2      -0.1174      2.00000
      3       1.7243      2.00000
      4       3.3099      2.00000
      5       8.4123      0.00000
      6       9.6874      0.00000
      7      10.4685      0.00000
      8      12.5112      0.00000

 k-point   325 :       0.3333   -0.4444    0.2222
  band No.  band energies     occupation 
      1      -3.6915      2.00000
      2      -0.3766      2.00000
      3       1.7173      2.00000
      4       3.5333      2.00000
      5       8.5896      0.00000
      6       9.6538      0.00000
      7      10.4347      0.00000
      8      12.4318      0.00000

 k-point   326 :      -0.2222    0.1111    0.3333
  band No.  band energies     occupation 
      1      -3.6951      2.00000
      2      -0.3605      2.00000
      3       1.7051      2.00000
      4       3.5278      2.00000
      5       8.6118      0.00000
      6       9.5848      0.00000
      7      10.4909      0.00000
      8      12.4795      0.00000

 k-point   327 :      -0.4444    0.3333    0.2222
  band No.  band energies     occupation 
      1      -3.7697      2.00000
      2      -0.1174      2.00000
      3       1.7243      2.00000
      4       3.3099      2.00000
      5       8.4123      0.00000
      6       9.6874      0.00000
      7      10.4685      0.00000
      8      12.5112      0.00000

 k-point   328 :       0.2222    0.3333   -0.4444
  band No.  band energies     occupation 
      1      -3.6951      2.00000
      2      -0.3605      2.00000
      3       1.7051      2.00000
      4       3.5278      2.00000
      5       8.6118      0.00000
      6       9.5848      0.00000
      7      10.4909      0.00000
      8      12.4795      0.00000

 k-point   329 :       0.3333   -0.2222    0.1111
  band No.  band energies     occupation 
      1      -3.6915      2.00000
      2      -0.3766      2.00000
      3       1.7173      2.00000
      4       3.5333      2.00000
      5       8.5896      0.00000
      6       9.6538      0.00000
      7      10.4347      0.00000
      8      12.4318      0.00000

 k-point   330 :      -0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1      -2.9023      2.00000
      2      -1.1776      2.00000
      3       2.3381      2.00000
      4       2.4620      2.00000
      5       7.3191      0.00000
      6       7.5527      0.00000
      7      12.5726      0.00000
      8      14.5694      0.00000

 k-point   331 :       0.1111   -0.4444    0.4444
  band No.  band energies     occupation 
      1      -2.8674      2.00000
      2      -1.2375      2.00000
      3       2.2378      2.00000
      4       2.5939      2.00000
      5       7.1867      0.00000
      6       7.6781      0.00000
      7      12.7478      0.00000
      8      14.5689      0.00000

 k-point   332 :       0.4444    0.1111   -0.4444
  band No.  band energies     occupation 
      1      -2.8408      2.00000
      2      -1.2917      2.00000
      3       2.3266      2.00000
      4       2.5422      2.00000
      5       7.2691      0.00000
      6       7.5808      0.00000
      7      12.7585      0.00000
      8      14.6049      0.00000

 k-point   333 :       0.4444    0.3333   -0.1111
  band No.  band energies     occupation 
      1      -2.8408      2.00000
      2      -1.2917      2.00000
      3       2.3266      2.00000
      4       2.5422      2.00000
      5       7.2691      0.00000
      6       7.5808      0.00000
      7      12.7585      0.00000
      8      14.6049      0.00000

 k-point   334 :      -0.4444    0.1111    0.4444
  band No.  band energies     occupation 
      1      -2.9023      2.00000
      2      -1.1776      2.00000
      3       2.3381      2.00000
      4       2.4620      2.00000
      5       7.3191      0.00000
      6       7.5527      0.00000
      7      12.5726      0.00000
      8      14.5694      0.00000

 k-point   335 :       0.1111   -0.4444   -0.3333
  band No.  band energies     occupation 
      1      -2.8674      2.00000
      2      -1.2375      2.00000
      3       2.2378      2.00000
      4       2.5939      2.00000
      5       7.1867      0.00000
      6       7.6781      0.00000
      7      12.7478      0.00000
      8      14.5689      0.00000

 k-point   336 :       0.3333    0.4444   -0.1111
  band No.  band energies     occupation 
      1      -2.7777      2.00000
      2      -1.3999      2.00000
      3       2.3170      2.00000
      4       2.6103      2.00000
      5       7.2235      0.00000
      6       7.6107      0.00000
      7      12.9253      0.00000
      8      14.5785      0.00000

 k-point   337 :       0.1111   -0.3333   -0.4444
  band No.  band energies     occupation 
      1      -2.8674      2.00000
      2      -1.2375      2.00000
      3       2.2378      2.00000
      4       2.5939      2.00000
      5       7.1867      0.00000
      6       7.6781      0.00000
      7      12.7478      0.00000
      8      14.5689      0.00000

 k-point   338 :       0.4444   -0.4444    0.1111
  band No.  band energies     occupation 
      1      -2.8408      2.00000
      2      -1.2917      2.00000
      3       2.3266      2.00000
      4       2.5422      2.00000
      5       7.2691      0.00000
      6       7.5808      0.00000
      7      12.7585      0.00000
      8      14.6049      0.00000

 k-point   339 :      -0.3333    0.1111   -0.4444
  band No.  band energies     occupation 
      1      -2.7777      2.00000
      2      -1.3999      2.00000
      3       2.3170      2.00000
      4       2.6103      2.00000
      5       7.2235      0.00000
      6       7.6107      0.00000
      7      12.9253      0.00000
      8      14.5784      0.00000

 k-point   340 :      -0.4444    0.1111   -0.3333
  band No.  band energies     occupation 
      1      -2.8408      2.00000
      2      -1.2917      2.00000
      3       2.3266      2.00000
      4       2.5422      2.00000
      5       7.2691      0.00000
      6       7.5808      0.00000
      7      12.7585      0.00000
      8      14.6049      0.00000

 k-point   341 :       0.1111    0.4444   -0.4444
  band No.  band energies     occupation 
      1      -2.8674      2.00000
      2      -1.2375      2.00000
      3       2.2378      2.00000
      4       2.5939      2.00000
      5       7.1867      0.00000
      6       7.6781      0.00000
      7      12.7478      0.00000
      8      14.5689      0.00000

 k-point   342 :      -0.3333    0.4444    0.1111
  band No.  band energies     occupation 
      1      -2.3577      2.00000
      2      -1.7110      2.00000
      3       1.6169      2.00000
      4       2.6244      2.00000
      5       7.6356      0.00000
      6       9.2555      0.00000
      7      12.1351      0.00000
      8      12.5382      0.00000

 k-point   343 :       0.1111   -0.3333    0.4444
  band No.  band energies     occupation 
      1      -2.1126      2.00000
      2      -1.9740      2.00000
      3       1.4946      2.00000
      4       2.7583      2.00000
      5       7.8380      0.00000
      6       9.0683      0.00000
      7      12.1549      0.00000
      8      12.4845      0.00000

 k-point   344 :       0.4444    0.1111   -0.3333
  band No.  band energies     occupation 
      1      -2.3374      2.00000
      2      -1.7380      2.00000
      3       1.6255      2.00000
      4       2.6247      2.00000
      5       7.6336      0.00000
      6       9.2494      0.00000
      7      12.2211      0.00000
      8      12.4776      0.00000

 k-point   345 :       0.4444    0.3333   -0.2222
  band No.  band energies     occupation 
      1      -2.3374      2.00000
      2      -1.7380      2.00000
      3       1.6255      2.00000
      4       2.6247      2.00000
      5       7.6336      0.00000
      6       9.2494      0.00000
      7      12.2211      0.00000
      8      12.4776      0.00000

 k-point   346 :      -0.3333    0.2222   -0.4444
  band No.  band energies     occupation 
      1      -2.3577      2.00000
      2      -1.7110      2.00000
      3       1.6169      2.00000
      4       2.6244      2.00000
      5       7.6356      0.00000
      6       9.2555      0.00000
      7      12.1351      0.00000
      8      12.5382      0.00000

 k-point   347 :       0.1111    0.4444   -0.3333
  band No.  band energies     occupation 
      1      -2.1126      2.00000
      2      -1.9740      2.00000
      3       1.4946      2.00000
      4       2.7583      2.00000
      5       7.8380      0.00000
      6       9.0683      0.00000
      7      12.1549      0.00000
      8      12.4845      0.00000

 k-point   348 :       0.2222   -0.3333   -0.4444
  band No.  band energies     occupation 
      1      -2.5368      2.00000
      2      -1.4797      2.00000
      3       1.7342      2.00000
      4       2.4517      2.00000
      5       7.4490      0.00000
      6       9.4494      0.00000
      7      12.2551      0.00000
      8      12.4381      0.00000

 k-point   349 :       0.4444   -0.2222    0.3333
  band No.  band energies     occupation 
      1      -2.3374      2.00000
      2      -1.7380      2.00000
      3       1.6255      2.00000
      4       2.6247      2.00000
      5       7.6336      0.00000
      6       9.2494      0.00000
      7      12.2211      0.00000
      8      12.4776      0.00000

 k-point   350 :      -0.3333    0.1111    0.4444
  band No.  band energies     occupation 
      1      -2.3577      2.00000
      2      -1.7110      2.00000
      3       1.6169      2.00000
      4       2.6244      2.00000
      5       7.6356      0.00000
      6       9.2555      0.00000
      7      12.1351      0.00000
      8      12.5382      0.00000

 k-point   351 :      -0.2222    0.4444    0.3333
  band No.  band energies     occupation 
      1      -2.5368      2.00000
      2      -1.4797      2.00000
      3       1.7342      2.00000
      4       2.4517      2.00000
      5       7.4490      0.00000
      6       9.4494      0.00000
      7      12.2551      0.00000
      8      12.4381      0.00000

 k-point   352 :       0.3333    0.4444   -0.2222
  band No.  band energies     occupation 
      1      -2.3577      2.00000
      2      -1.7110      2.00000
      3       1.6169      2.00000
      4       2.6244      2.00000
      5       7.6356      0.00000
      6       9.2555      0.00000
      7      12.1351      0.00000
      8      12.5382      0.00000

 k-point   353 :       0.4444   -0.3333    0.1111
  band No.  band energies     occupation 
      1      -2.3374      2.00000
      2      -1.7380      2.00000
      3       1.6255      2.00000
      4       2.6247      2.00000
      5       7.6336      0.00000
      6       9.2494      0.00000
      7      12.2211      0.00000
      8      12.4776      0.00000

 k-point   354 :      -0.3333    0.4444    0.2222
  band No.  band energies     occupation 
      1      -2.7086      2.00000
      2      -1.2188      2.00000
      3       1.7196      2.00000
      4       2.1431      2.00000
      5       9.3699      0.00000
      6       9.5230      0.00000
      7      10.1500      0.00000
      8      12.0582      0.00000

 k-point   355 :       0.2222   -0.3333    0.4444
  band No.  band energies     occupation 
      1      -2.6021      2.00000
      2      -1.3884      2.00000
      3       1.6262      2.00000
      4       2.3069      2.00000
      5       9.2785      0.00000
      6       9.7200      0.00000
      7      10.1822      0.00000
      8      11.9148      0.00000

 k-point   356 :       0.4444    0.2222   -0.3333
  band No.  band energies     occupation 
      1      -2.5754      2.00000
      2      -1.4352      2.00000
      3       1.6611      2.00000
      4       2.2969      2.00000
      5       9.3617      0.00000
      6       9.5862      0.00000
      7      10.2206      0.00000
      8      11.9412      0.00000

 k-point   357 :       0.4444    0.2222   -0.2222
  band No.  band energies     occupation 
      1      -2.5754      2.00000
      2      -1.4352      2.00000
      3       1.6611      2.00000
      4       2.2969      2.00000
      5       9.3617      0.00000
      6       9.5862      0.00000
      7      10.2206      0.00000
      8      11.9412      0.00000

 k-point   358 :      -0.3333    0.2222    0.4444
  band No.  band energies     occupation 
      1      -2.7086      2.00000
      2      -1.2188      2.00000
      3       1.7196      2.00000
      4       2.1431      2.00000
      5       9.3699      0.00000
      6       9.5230      0.00000
      7      10.1500      0.00000
      8      12.0582      0.00000

 k-point   359 :       0.2222   -0.4444   -0.2222
  band No.  band energies     occupation 
      1      -2.6021      2.00000
      2      -1.3884      2.00000
      3       1.6262      2.00000
      4       2.3069      2.00000
      5       9.2785      0.00000
      6       9.7200      0.00000
      7      10.1822      0.00000
      8      11.9148      0.00000

 k-point   360 :       0.2222    0.4444   -0.2222
  band No.  band energies     occupation 
      1      -2.4328      2.00000
      2      -1.6318      2.00000
      3       1.5960      2.00000
      4       2.4210      2.00000
      5       9.3544      0.00000
      6       9.7015      0.00000
      7      10.2511      0.00000
      8      11.7813      0.00000

 k-point   361 :       0.2222   -0.2222   -0.4444
  band No.  band energies     occupation 
      1      -2.6020      2.00000
      2      -1.3884      2.00000
      3       1.6262      2.00000
      4       2.3069      2.00000
      5       9.2785      0.00000
      6       9.7200      0.00000
      7      10.1822      0.00000
      8      11.9148      0.00000

 k-point   362 :       0.4444   -0.3333    0.2222
  band No.  band energies     occupation 
      1      -2.5754      2.00000
      2      -1.4352      2.00000
      3       1.6611      2.00000
      4       2.2969      2.00000
      5       9.3617      0.00000
      6       9.5862      0.00000
      7      10.2206      0.00000
      8      11.9412      0.00000

 k-point   363 :      -0.2222    0.2222   -0.4444
  band No.  band energies     occupation 
      1      -2.4328      2.00000
      2      -1.6318      2.00000
      3       1.5960      2.00000
      4       2.4210      2.00000
      5       9.3544      0.00000
      6       9.7015      0.00000
      7      10.2511      0.00000
      8      11.7813      0.00000

 k-point   364 :      -0.4444    0.2222   -0.2222
  band No.  band energies     occupation 
      1      -2.5754      2.00000
      2      -1.4352      2.00000
      3       1.6611      2.00000
      4       2.2969      2.00000
      5       9.3617      0.00000
      6       9.5862      0.00000
      7      10.2206      0.00000
      8      11.9412      0.00000

 k-point   365 :       0.2222    0.4444   -0.3333
  band No.  band energies     occupation 
      1      -2.6020      2.00000
      2      -1.3884      2.00000
      3       1.6262      2.00000
      4       2.3069      2.00000
      5       9.2785      0.00000
      6       9.7200      0.00000
      7      10.1822      0.00000
      8      11.9148      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
 18.439  25.725  -0.000   0.000  -0.003  -0.000   0.000  -0.005
 25.725  35.896  -0.000   0.000  -0.004  -0.000   0.000  -0.007
 -0.000  -0.000   4.181  -0.000  -0.000   7.791  -0.001  -0.000
  0.000   0.000  -0.000   4.181  -0.000  -0.001   7.791  -0.000
 -0.003  -0.004  -0.000  -0.000   4.181  -0.000  -0.000   7.791
 -0.000  -0.000   7.791  -0.001  -0.000  14.529  -0.002  -0.000
  0.000   0.000  -0.001   7.791  -0.000  -0.002  14.529  -0.000
 -0.005  -0.007  -0.000  -0.000   7.791  -0.000  -0.000  14.529
 total augmentation occupancy for first ion, spin component:            1
  5.539  -2.070   0.000   0.000  -0.160  -0.000  -0.000   0.050
 -2.070   0.890  -0.000  -0.000   0.082   0.000   0.000  -0.024
  0.000  -0.000   2.913  -0.169  -0.000  -0.652   0.053   0.000
  0.000  -0.000  -0.169   2.913  -0.000   0.053  -0.652   0.000
 -0.160   0.082  -0.000  -0.000   2.895  -0.000   0.000  -0.646
 -0.000   0.000  -0.652   0.053  -0.000   0.154  -0.016   0.000
 -0.000   0.000   0.053  -0.652   0.000  -0.016   0.154  -0.000
  0.050  -0.024   0.000   0.000  -0.646   0.000  -0.000   0.153


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


    CHARGE:  cpu time      0.3245: real time      0.3245
    FORLOC:  cpu time      0.0035: real time      0.0035
    FORNL :  cpu time      0.9049: real time      0.9050
    STRESS:  cpu time      2.7905: real time      2.7909
    FORCOR:  cpu time      0.0065: real time      0.0065
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0054: real time      0.0054
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.93227   -75.46460   -75.46460    -0.00000    -6.19360    -0.00000
  Hartree     5.04341     5.07077     5.07077     0.00000    -0.70815    -0.00000
  E(xc)     -25.24425   -25.25105   -25.25105     0.00000     0.05312     0.00000
  Local     -29.22117   -29.71127   -29.71127     0.00000     6.53846     0.00001
  n-local    77.39515    77.54057    77.54057     0.00000    -1.27060    -0.00000
  augment   -11.64666   -11.65410   -11.65410    -0.00000     0.05631    -0.00000
  Kinetic    56.29910    56.26155    56.26155    -0.00000     0.80095     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01387     0.08470     0.08470    -0.00000    -0.72351     0.00001
  in kB      -0.54342     3.31851     3.31852    -0.00008   -28.34706     0.00020
  external pressure =        2.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.186E+01 -.225E-05 0.136E-04   0.188E+01 0.113E-14 0.240E-14   0.102E+01 0.795E-06 -.102E-04   -.140E-03 0.165E-05 -.327E-05
   0.186E+01 0.133E-04 -.219E-05   -.188E+01 -.109E-14 -.305E-14   -.102E+01 -.919E-05 0.174E-05   0.143E-03 -.423E-05 0.465E-06
 -----------------------------------------------------------------------------------------------
   -.132E-04 0.110E-04 0.114E-04   0.444E-15 0.312E-16 -.651E-15   0.991E-05 -.840E-05 -.850E-05   0.312E-05 -.257E-05 -.280E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.42893      2.73446      2.73446         1.037132      0.000000      0.000000
      1.40723      1.36723      1.36723        -1.037132     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.80669139 eV

  energy  without entropy=      -10.80668216  energy(sigma->0) =      -10.80668677
 


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


    POTLOK:  cpu time      0.0674: real time      0.0674


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


     LOOP+:  cpu time     48.3074: real time     48.3162
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   137190. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      29076. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      58820. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       53.209
                            User time (sec):       52.174
                          System time (sec):        1.035
                         Elapsed time (sec):       53.266
  
                   Maximum memory used (kb):     1624512.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       391560
                          Major page faults:            0
                 Voluntary context switches:         2397
