 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.28  15:10:29
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = piezo-gan
   ENCUT = 500
   EDIFF = 1E-6
   PREC = Accurate
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 1
   NSW = 60
   IBRION = 2
   LREAL = .FALSE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ISIF = 2
   EDIFFG = -0.02
   LCALCPOL = .TRUE.
   ISYM = 0

 POTCAR:    PAW_PBE Ga_d 06Jul2010                
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Ga_d 06Jul2010                
   SHA256 =  a60ddf36e14f00ea098d9e3914b3745f1b7105e68786148f49ae384e44b4226c Ga_d/POTCAR           
   COPYR  = (c) Copyright 06Jul2010 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 =Ga: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2148.8298 eV,  157.9345 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ga_d 06Jul2010                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.700    partial core radius                                                         
   POMASS =   69.723; ZVAL   =   13.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)                               
   ENMAX  =  282.691; ENMIN  =  212.018 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  490.690                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.341    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.413    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -10228.7831   2.0000                                                             
     2  0  0.50     -1262.1604   2.0000                                                             
     2  1  1.50     -1098.6333   6.0000                                                             
     3  0  0.50      -148.1110   2.0000                                                             
     3  1  1.50       -98.8436   6.0000                                                             
     3  2  2.50       -19.1549  10.0000                                                             
     4  0  0.50        -8.9483   2.0000                                                             
     4  1  0.50        -2.5791   1.0000                                                             
     4  3  2.50        -2.7416   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -19.1549037     23  2.300                                                                 
     2     -5.4423304     23  2.300                                                                 
     0     -8.9483111     23  2.300                                                                 
     0     68.0291300     23  2.300                                                                 
     1     -2.5790802     23  2.100                                                                 
     1     81.6349560     23  2.300                                                                 
     3      6.8029130     23  2.300                                                                 
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   SHA256 =  e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7 N/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 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 =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  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 Ga_d 06Jul2010                :
 energy of atom  1       EATOM=-2148.8298
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
 
 
 POSCAR: Generated by ATOMKIT code
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   3 1.94   3 1.94   3 1.95   4 1.96
   2  0.333  0.667  0.500-   4 1.94   4 1.94   4 1.95   3 1.96
   3  0.333  0.667  0.123-   1 1.94   1 1.94   1 1.95   2 1.96
   4  0.000  0.000  0.623-   2 1.94   2 1.94   2 1.95   1 1.96
 

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 :      45.2721

  direct lattice vectors                    reciprocal lattice vectors
     3.158100000  0.000000000  0.000000000     0.316646085  0.180987545  0.000000000
    -1.579050000  2.762621038  0.000000000     0.000000000  0.361975090  0.000000000
     0.000000000  0.000000000  5.189000000     0.000000000  0.000000000  0.192715359

  length of vectors
     3.158100000  3.182054981  5.189000000     0.364720762  0.361975090  0.192715359

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.333333333  0.666666667  0.500000000
     0.333333333  0.666666667  0.123000000
     0.000000000  0.000000000  0.623000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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

 
 
 KPOINTS: Gamma grid                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.063329217  0.036197509  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.072395018  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.038543072     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.072944152  0.072395018  0.038543072

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     63 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.200000 -0.200000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.400000 -0.400000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.200000 -0.400000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      2.000000
 -0.200000  0.000000  0.200000      2.000000
  0.200000 -0.200000 -0.200000      2.000000
 -0.200000  0.200000 -0.200000      2.000000
  0.400000  0.000000  0.200000      2.000000
 -0.400000  0.000000  0.200000      2.000000
  0.400000 -0.400000 -0.200000      2.000000
 -0.400000  0.400000 -0.200000      2.000000
  0.000000  0.200000  0.200000      2.000000
  0.000000 -0.200000  0.200000      2.000000
  0.200000  0.200000  0.200000      2.000000
 -0.200000 -0.200000  0.200000      2.000000
  0.200000 -0.400000 -0.200000      2.000000
 -0.200000  0.400000 -0.200000      2.000000
  0.400000  0.200000  0.200000      2.000000
 -0.400000 -0.200000  0.200000      2.000000
  0.400000  0.400000 -0.200000      2.000000
 -0.400000 -0.400000 -0.200000      2.000000
 -0.400000  0.200000  0.200000      2.000000
  0.400000 -0.200000  0.200000      2.000000
  0.000000  0.400000  0.200000      2.000000
  0.000000 -0.400000  0.200000      2.000000
  0.200000  0.400000  0.200000      2.000000
 -0.200000 -0.400000  0.200000      2.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      2.000000
 -0.200000  0.000000  0.400000      2.000000
  0.200000 -0.200000 -0.400000      2.000000
 -0.200000  0.200000 -0.400000      2.000000
  0.400000  0.000000  0.400000      2.000000
 -0.400000  0.000000  0.400000      2.000000
  0.400000 -0.400000 -0.400000      2.000000
 -0.400000  0.400000 -0.400000      2.000000
  0.000000  0.200000  0.400000      2.000000
  0.000000 -0.200000  0.400000      2.000000
  0.200000  0.200000  0.400000      2.000000
 -0.200000 -0.200000  0.400000      2.000000
  0.200000 -0.400000 -0.400000      2.000000
 -0.200000  0.400000 -0.400000      2.000000
  0.400000  0.200000  0.400000      2.000000
 -0.400000 -0.200000  0.400000      2.000000
  0.400000  0.400000 -0.400000      2.000000
 -0.400000 -0.400000 -0.400000      2.000000
 -0.400000  0.200000  0.400000      2.000000
  0.400000 -0.200000  0.400000      2.000000
  0.000000  0.400000  0.400000      2.000000
  0.000000 -0.400000  0.400000      2.000000
  0.200000  0.400000  0.400000      2.000000
 -0.200000 -0.400000  0.400000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.063329  0.036198  0.000000      2.000000
  0.063329 -0.036198  0.000000      2.000000
  0.126658  0.072395  0.000000      2.000000
  0.126658 -0.072395  0.000000      2.000000
  0.000000  0.072395  0.000000      2.000000
  0.063329  0.108593  0.000000      2.000000
  0.063329 -0.108593  0.000000      2.000000
  0.126658  0.144790  0.000000      2.000000
  0.126658  0.217185  0.000000      2.000000
 -0.126658  0.000000  0.000000      2.000000
  0.000000  0.144790  0.000000      2.000000
  0.063329  0.180988  0.000000      2.000000
  0.000000  0.000000  0.038543      2.000000
  0.063329  0.036198  0.038543      2.000000
 -0.063329 -0.036198  0.038543      2.000000
  0.063329 -0.036198 -0.038543      2.000000
 -0.063329  0.036198 -0.038543      2.000000
  0.126658  0.072395  0.038543      2.000000
 -0.126658 -0.072395  0.038543      2.000000
  0.126658 -0.072395 -0.038543      2.000000
 -0.126658  0.072395 -0.038543      2.000000
  0.000000  0.072395  0.038543      2.000000
  0.000000 -0.072395  0.038543      2.000000
  0.063329  0.108593  0.038543      2.000000
 -0.063329 -0.108593  0.038543      2.000000
  0.063329 -0.108593 -0.038543      2.000000
 -0.063329  0.108593 -0.038543      2.000000
  0.126658  0.144790  0.038543      2.000000
 -0.126658 -0.144790  0.038543      2.000000
  0.126658  0.217185 -0.038543      2.000000
 -0.126658 -0.217185 -0.038543      2.000000
 -0.126658  0.000000  0.038543      2.000000
  0.126658 -0.000000  0.038543      2.000000
  0.000000  0.144790  0.038543      2.000000
  0.000000 -0.144790  0.038543      2.000000
  0.063329  0.180988  0.038543      2.000000
 -0.063329 -0.180988  0.038543      2.000000
  0.000000  0.000000  0.077086      2.000000
  0.063329  0.036198  0.077086      2.000000
 -0.063329 -0.036198  0.077086      2.000000
  0.063329 -0.036198 -0.077086      2.000000
 -0.063329  0.036198 -0.077086      2.000000
  0.126658  0.072395  0.077086      2.000000
 -0.126658 -0.072395  0.077086      2.000000
  0.126658 -0.072395 -0.077086      2.000000
 -0.126658  0.072395 -0.077086      2.000000
  0.000000  0.072395  0.077086      2.000000
  0.000000 -0.072395  0.077086      2.000000
  0.063329  0.108593  0.077086      2.000000
 -0.063329 -0.108593  0.077086      2.000000
  0.063329 -0.108593 -0.077086      2.000000
 -0.063329  0.108593 -0.077086      2.000000
  0.126658  0.144790  0.077086      2.000000
 -0.126658 -0.144790  0.077086      2.000000
  0.126658  0.217185 -0.077086      2.000000
 -0.126658 -0.217185 -0.077086      2.000000
 -0.126658  0.000000  0.077086      2.000000
  0.126658 -0.000000  0.077086      2.000000
  0.000000  0.144790  0.077086      2.000000
  0.000000 -0.144790  0.077086      2.000000
  0.063329  0.180988  0.077086      2.000000
 -0.063329 -0.180988  0.077086      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    125 k-points in 1st BZ
 the following    125 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00800000   1 t-inv F
  0.200000  0.000000  0.000000    0.00800000   2 t-inv F
  0.200000 -0.200000  0.000000    0.00800000   3 t-inv F
  0.400000  0.000000  0.000000    0.00800000   4 t-inv F
  0.400000 -0.400000  0.000000    0.00800000   5 t-inv F
  0.000000  0.200000  0.000000    0.00800000   6 t-inv F
  0.200000  0.200000  0.000000    0.00800000   7 t-inv F
  0.200000 -0.400000  0.000000    0.00800000   8 t-inv F
  0.400000  0.200000  0.000000    0.00800000   9 t-inv F
  0.400000  0.400000  0.000000    0.00800000  10 t-inv F
 -0.400000  0.200000  0.000000    0.00800000  11 t-inv F
  0.000000  0.400000  0.000000    0.00800000  12 t-inv F
  0.200000  0.400000  0.000000    0.00800000  13 t-inv F
  0.000000  0.000000  0.200000    0.00800000  14 t-inv F
  0.200000  0.000000  0.200000    0.00800000  15 t-inv F
 -0.200000  0.000000  0.200000    0.00800000  16 t-inv F
  0.200000 -0.200000 -0.200000    0.00800000  17 t-inv F
 -0.200000  0.200000 -0.200000    0.00800000  18 t-inv F
  0.400000  0.000000  0.200000    0.00800000  19 t-inv F
 -0.400000  0.000000  0.200000    0.00800000  20 t-inv F
  0.400000 -0.400000 -0.200000    0.00800000  21 t-inv F
 -0.400000  0.400000 -0.200000    0.00800000  22 t-inv F
  0.000000  0.200000  0.200000    0.00800000  23 t-inv F
  0.000000 -0.200000  0.200000    0.00800000  24 t-inv F
  0.200000  0.200000  0.200000    0.00800000  25 t-inv F
 -0.200000 -0.200000  0.200000    0.00800000  26 t-inv F
  0.200000 -0.400000 -0.200000    0.00800000  27 t-inv F
 -0.200000  0.400000 -0.200000    0.00800000  28 t-inv F
  0.400000  0.200000  0.200000    0.00800000  29 t-inv F
 -0.400000 -0.200000  0.200000    0.00800000  30 t-inv F
  0.400000  0.400000 -0.200000    0.00800000  31 t-inv F
 -0.400000 -0.400000 -0.200000    0.00800000  32 t-inv F
 -0.400000  0.200000  0.200000    0.00800000  33 t-inv F
  0.400000 -0.200000  0.200000    0.00800000  34 t-inv F
  0.000000  0.400000  0.200000    0.00800000  35 t-inv F
  0.000000 -0.400000  0.200000    0.00800000  36 t-inv F
  0.200000  0.400000  0.200000    0.00800000  37 t-inv F
 -0.200000 -0.400000  0.200000    0.00800000  38 t-inv F
  0.000000  0.000000  0.400000    0.00800000  39 t-inv F
  0.200000  0.000000  0.400000    0.00800000  40 t-inv F
 -0.200000  0.000000  0.400000    0.00800000  41 t-inv F
  0.200000 -0.200000 -0.400000    0.00800000  42 t-inv F
 -0.200000  0.200000 -0.400000    0.00800000  43 t-inv F
  0.400000  0.000000  0.400000    0.00800000  44 t-inv F
 -0.400000  0.000000  0.400000    0.00800000  45 t-inv F
  0.400000 -0.400000 -0.400000    0.00800000  46 t-inv F
 -0.400000  0.400000 -0.400000    0.00800000  47 t-inv F
  0.000000  0.200000  0.400000    0.00800000  48 t-inv F
  0.000000 -0.200000  0.400000    0.00800000  49 t-inv F
  0.200000  0.200000  0.400000    0.00800000  50 t-inv F
 -0.200000 -0.200000  0.400000    0.00800000  51 t-inv F
  0.200000 -0.400000 -0.400000    0.00800000  52 t-inv F
 -0.200000  0.400000 -0.400000    0.00800000  53 t-inv F
  0.400000  0.200000  0.400000    0.00800000  54 t-inv F
 -0.400000 -0.200000  0.400000    0.00800000  55 t-inv F
  0.400000  0.400000 -0.400000    0.00800000  56 t-inv F
 -0.400000 -0.400000 -0.400000    0.00800000  57 t-inv F
 -0.400000  0.200000  0.400000    0.00800000  58 t-inv F
  0.400000 -0.200000  0.400000    0.00800000  59 t-inv F
  0.000000  0.400000  0.400000    0.00800000  60 t-inv F
  0.000000 -0.400000  0.400000    0.00800000  61 t-inv F
  0.200000  0.400000  0.400000    0.00800000  62 t-inv F
 -0.200000 -0.400000  0.400000    0.00800000  63 t-inv F
 -0.200000 -0.000000 -0.000000    0.00800000   2 t-inv T
 -0.200000  0.200000 -0.000000    0.00800000   3 t-inv T
 -0.400000 -0.000000 -0.000000    0.00800000   4 t-inv T
 -0.400000  0.400000 -0.000000    0.00800000   5 t-inv T
 -0.000000 -0.200000 -0.000000    0.00800000   6 t-inv T
 -0.200000 -0.200000 -0.000000    0.00800000   7 t-inv T
 -0.200000  0.400000 -0.000000    0.00800000   8 t-inv T
 -0.400000 -0.200000 -0.000000    0.00800000   9 t-inv T
 -0.400000 -0.400000 -0.000000    0.00800000  10 t-inv T
  0.400000 -0.200000 -0.000000    0.00800000  11 t-inv T
 -0.000000 -0.400000 -0.000000    0.00800000  12 t-inv T
 -0.200000 -0.400000 -0.000000    0.00800000  13 t-inv T
 -0.000000 -0.000000 -0.200000    0.00800000  14 t-inv T
 -0.200000 -0.000000 -0.200000    0.00800000  15 t-inv T
  0.200000 -0.000000 -0.200000    0.00800000  16 t-inv T
 -0.200000  0.200000  0.200000    0.00800000  17 t-inv T
  0.200000 -0.200000  0.200000    0.00800000  18 t-inv T
 -0.400000 -0.000000 -0.200000    0.00800000  19 t-inv T
  0.400000 -0.000000 -0.200000    0.00800000  20 t-inv T
 -0.400000  0.400000  0.200000    0.00800000  21 t-inv T
  0.400000 -0.400000  0.200000    0.00800000  22 t-inv T
 -0.000000 -0.200000 -0.200000    0.00800000  23 t-inv T
 -0.000000  0.200000 -0.200000    0.00800000  24 t-inv T
 -0.200000 -0.200000 -0.200000    0.00800000  25 t-inv T
  0.200000  0.200000 -0.200000    0.00800000  26 t-inv T
 -0.200000  0.400000  0.200000    0.00800000  27 t-inv T
  0.200000 -0.400000  0.200000    0.00800000  28 t-inv T
 -0.400000 -0.200000 -0.200000    0.00800000  29 t-inv T
  0.400000  0.200000 -0.200000    0.00800000  30 t-inv T
 -0.400000 -0.400000  0.200000    0.00800000  31 t-inv T
  0.400000  0.400000  0.200000    0.00800000  32 t-inv T
  0.400000 -0.200000 -0.200000    0.00800000  33 t-inv T
 -0.400000  0.200000 -0.200000    0.00800000  34 t-inv T
 -0.000000 -0.400000 -0.200000    0.00800000  35 t-inv T
 -0.000000  0.400000 -0.200000    0.00800000  36 t-inv T
 -0.200000 -0.400000 -0.200000    0.00800000  37 t-inv T
  0.200000  0.400000 -0.200000    0.00800000  38 t-inv T
 -0.000000 -0.000000 -0.400000    0.00800000  39 t-inv T
 -0.200000 -0.000000 -0.400000    0.00800000  40 t-inv T
  0.200000 -0.000000 -0.400000    0.00800000  41 t-inv T
 -0.200000  0.200000  0.400000    0.00800000  42 t-inv T
  0.200000 -0.200000  0.400000    0.00800000  43 t-inv T
 -0.400000 -0.000000 -0.400000    0.00800000  44 t-inv T
  0.400000 -0.000000 -0.400000    0.00800000  45 t-inv T
 -0.400000  0.400000  0.400000    0.00800000  46 t-inv T
  0.400000 -0.400000  0.400000    0.00800000  47 t-inv T
 -0.000000 -0.200000 -0.400000    0.00800000  48 t-inv T
 -0.000000  0.200000 -0.400000    0.00800000  49 t-inv T
 -0.200000 -0.200000 -0.400000    0.00800000  50 t-inv T
  0.200000  0.200000 -0.400000    0.00800000  51 t-inv T
 -0.200000  0.400000  0.400000    0.00800000  52 t-inv T
  0.200000 -0.400000  0.400000    0.00800000  53 t-inv T
 -0.400000 -0.200000 -0.400000    0.00800000  54 t-inv T
  0.400000  0.200000 -0.400000    0.00800000  55 t-inv T
 -0.400000 -0.400000  0.400000    0.00800000  56 t-inv T
  0.400000  0.400000  0.400000    0.00800000  57 t-inv T
  0.400000 -0.200000 -0.400000    0.00800000  58 t-inv T
 -0.400000  0.200000 -0.400000    0.00800000  59 t-inv T
 -0.000000 -0.400000 -0.400000    0.00800000  60 t-inv T
 -0.000000  0.400000 -0.400000    0.00800000  61 t-inv T
 -0.200000 -0.400000 -0.400000    0.00800000  62 t-inv T
  0.200000  0.400000 -0.400000    0.00800000  63 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     63   k-points in BZ     NKDIM =     63   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  23040
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19484
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   80
   support grid    NGXF=    48 NGYF=   48 NGZF=   80
   ions per type =               2   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.63, 12.54, 12.82 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.27, 25.08, 25.63 a.u.

 SYSTEM =  piezo-gan                               
 POSCAR =  Generated by ATOMKIT code               

 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  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   5.76  5.80  9.46*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =     60;   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   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =     60    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     60    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      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=  -0.228E-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 =  69.72 14.00
  Ionic Valenz
   ZVAL   =  13.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      36.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.32        76.38
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.516697  2.866141 31.298414  2.300369
  Thomas-Fermi vector in A             =   2.626052
 
 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

 PEAD related settings:
   LPEAD      =     T    switch on PEAD
   IPEAD      =     4    finite difference order for dpsi/dk
   LCALCPOL   =     T    calculate macroscopic polarization
   LCALCEPS   =     F    calculate dielectric tensor
   EFIELD_PEAD=    0.0000    0.0000    0.0000
   SKIP_EDOTP =     F
   LRPA       =     F
   SKIP_SCF   =     F
 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 conjugate gradient relaxation of ions
 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            6
 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  :      500.00
  volume of cell :       45.27
      direct lattice vectors                 reciprocal lattice vectors
     3.158100000  0.000000000  0.000000000     0.316646085  0.180987545  0.000000000
    -1.579050000  2.762621038  0.000000000     0.000000000  0.361975090  0.000000000
     0.000000000  0.000000000  5.189000000     0.000000000  0.000000000  0.192715359

  length of vectors
     3.158100000  3.182054981  5.189000000     0.364720762  0.361975090  0.192715359


 
 k-points in units of 2pi/SCALE and weight: Gamma grid                              
   0.00000000  0.00000000  0.00000000       0.008
   0.06332922  0.03619751  0.00000000       0.016
   0.06332922 -0.03619751  0.00000000       0.016
   0.12665843  0.07239502  0.00000000       0.016
   0.12665843 -0.07239502  0.00000000       0.016
   0.00000000  0.07239502  0.00000000       0.016
   0.06332922  0.10859253  0.00000000       0.016
   0.06332922 -0.10859253  0.00000000       0.016
   0.12665843  0.14479004  0.00000000       0.016
   0.12665843  0.21718505  0.00000000       0.016
  -0.12665843  0.00000000  0.00000000       0.016
   0.00000000  0.14479004  0.00000000       0.016
   0.06332922  0.18098755  0.00000000       0.016
   0.00000000  0.00000000  0.03854307       0.016
   0.06332922  0.03619751  0.03854307       0.016
  -0.06332922 -0.03619751  0.03854307       0.016
   0.06332922 -0.03619751 -0.03854307       0.016
  -0.06332922  0.03619751 -0.03854307       0.016
   0.12665843  0.07239502  0.03854307       0.016
  -0.12665843 -0.07239502  0.03854307       0.016
   0.12665843 -0.07239502 -0.03854307       0.016
  -0.12665843  0.07239502 -0.03854307       0.016
   0.00000000  0.07239502  0.03854307       0.016
   0.00000000 -0.07239502  0.03854307       0.016
   0.06332922  0.10859253  0.03854307       0.016
  -0.06332922 -0.10859253  0.03854307       0.016
   0.06332922 -0.10859253 -0.03854307       0.016
  -0.06332922  0.10859253 -0.03854307       0.016
   0.12665843  0.14479004  0.03854307       0.016
  -0.12665843 -0.14479004  0.03854307       0.016
   0.12665843  0.21718505 -0.03854307       0.016
  -0.12665843 -0.21718505 -0.03854307       0.016
  -0.12665843  0.00000000  0.03854307       0.016
   0.12665843 -0.00000000  0.03854307       0.016
   0.00000000  0.14479004  0.03854307       0.016
   0.00000000 -0.14479004  0.03854307       0.016
   0.06332922  0.18098755  0.03854307       0.016
  -0.06332922 -0.18098755  0.03854307       0.016
   0.00000000  0.00000000  0.07708614       0.016
   0.06332922  0.03619751  0.07708614       0.016
  -0.06332922 -0.03619751  0.07708614       0.016
   0.06332922 -0.03619751 -0.07708614       0.016
  -0.06332922  0.03619751 -0.07708614       0.016
   0.12665843  0.07239502  0.07708614       0.016
  -0.12665843 -0.07239502  0.07708614       0.016
   0.12665843 -0.07239502 -0.07708614       0.016
  -0.12665843  0.07239502 -0.07708614       0.016
   0.00000000  0.07239502  0.07708614       0.016
   0.00000000 -0.07239502  0.07708614       0.016
   0.06332922  0.10859253  0.07708614       0.016
  -0.06332922 -0.10859253  0.07708614       0.016
   0.06332922 -0.10859253 -0.07708614       0.016
  -0.06332922  0.10859253 -0.07708614       0.016
   0.12665843  0.14479004  0.07708614       0.016
  -0.12665843 -0.14479004  0.07708614       0.016
   0.12665843  0.21718505 -0.07708614       0.016
  -0.12665843 -0.21718505 -0.07708614       0.016
  -0.12665843  0.00000000  0.07708614       0.016
   0.12665843 -0.00000000  0.07708614       0.016
   0.00000000  0.14479004  0.07708614       0.016
   0.00000000 -0.14479004  0.07708614       0.016
   0.06332922  0.18098755  0.07708614       0.016
  -0.06332922 -0.18098755  0.07708614       0.016
 
 k-points in reciprocal lattice and weights: Gamma grid                              
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.016
   0.20000000 -0.20000000  0.00000000       0.016
   0.40000000  0.00000000  0.00000000       0.016
   0.40000000 -0.40000000  0.00000000       0.016
   0.00000000  0.20000000  0.00000000       0.016
   0.20000000  0.20000000  0.00000000       0.016
   0.20000000 -0.40000000  0.00000000       0.016
   0.40000000  0.20000000  0.00000000       0.016
   0.40000000  0.40000000  0.00000000       0.016
  -0.40000000  0.20000000  0.00000000       0.016
   0.00000000  0.40000000  0.00000000       0.016
   0.20000000  0.40000000  0.00000000       0.016
   0.00000000  0.00000000  0.20000000       0.016
   0.20000000  0.00000000  0.20000000       0.016
  -0.20000000  0.00000000  0.20000000       0.016
   0.20000000 -0.20000000 -0.20000000       0.016
  -0.20000000  0.20000000 -0.20000000       0.016
   0.40000000  0.00000000  0.20000000       0.016
  -0.40000000  0.00000000  0.20000000       0.016
   0.40000000 -0.40000000 -0.20000000       0.016
  -0.40000000  0.40000000 -0.20000000       0.016
   0.00000000  0.20000000  0.20000000       0.016
   0.00000000 -0.20000000  0.20000000       0.016
   0.20000000  0.20000000  0.20000000       0.016
  -0.20000000 -0.20000000  0.20000000       0.016
   0.20000000 -0.40000000 -0.20000000       0.016
  -0.20000000  0.40000000 -0.20000000       0.016
   0.40000000  0.20000000  0.20000000       0.016
  -0.40000000 -0.20000000  0.20000000       0.016
   0.40000000  0.40000000 -0.20000000       0.016
  -0.40000000 -0.40000000 -0.20000000       0.016
  -0.40000000  0.20000000  0.20000000       0.016
   0.40000000 -0.20000000  0.20000000       0.016
   0.00000000  0.40000000  0.20000000       0.016
   0.00000000 -0.40000000  0.20000000       0.016
   0.20000000  0.40000000  0.20000000       0.016
  -0.20000000 -0.40000000  0.20000000       0.016
   0.00000000  0.00000000  0.40000000       0.016
   0.20000000  0.00000000  0.40000000       0.016
  -0.20000000  0.00000000  0.40000000       0.016
   0.20000000 -0.20000000 -0.40000000       0.016
  -0.20000000  0.20000000 -0.40000000       0.016
   0.40000000  0.00000000  0.40000000       0.016
  -0.40000000  0.00000000  0.40000000       0.016
   0.40000000 -0.40000000 -0.40000000       0.016
  -0.40000000  0.40000000 -0.40000000       0.016
   0.00000000  0.20000000  0.40000000       0.016
   0.00000000 -0.20000000  0.40000000       0.016
   0.20000000  0.20000000  0.40000000       0.016
  -0.20000000 -0.20000000  0.40000000       0.016
   0.20000000 -0.40000000 -0.40000000       0.016
  -0.20000000  0.40000000 -0.40000000       0.016
   0.40000000  0.20000000  0.40000000       0.016
  -0.40000000 -0.20000000  0.40000000       0.016
   0.40000000  0.40000000 -0.40000000       0.016
  -0.40000000 -0.40000000 -0.40000000       0.016
  -0.40000000  0.20000000  0.40000000       0.016
   0.40000000 -0.20000000  0.40000000       0.016
   0.00000000  0.40000000  0.40000000       0.016
   0.00000000 -0.40000000  0.40000000       0.016
   0.20000000  0.40000000  0.40000000       0.016
  -0.20000000 -0.40000000  0.40000000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.66666667  0.50000000
   0.33333333  0.66666667  0.12300000
   0.00000000  0.00000000  0.62300000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  1.84174736  2.59450000
   0.00000000  1.84174736  0.63824700
   0.00000000  0.00000000  3.23274700
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1129
 k-point     2 :   0.2000 0.0000 0.0000  plane waves:    1143
 k-point     3 :   0.2000-0.2000 0.0000  plane waves:    1143
 k-point     4 :   0.4000 0.0000 0.0000  plane waves:    1161
 k-point     5 :   0.4000-0.4000 0.0000  plane waves:    1161
 k-point     6 :   0.0000 0.2000 0.0000  plane waves:    1144
 k-point     7 :   0.2000 0.2000 0.0000  plane waves:    1150
 k-point     8 :   0.2000-0.4000 0.0000  plane waves:    1150
 k-point     9 :   0.4000 0.2000 0.0000  plane waves:    1150
 k-point    10 :   0.4000 0.4000 0.0000  plane waves:    1150
 k-point    11 :  -0.4000 0.2000 0.0000  plane waves:    1154
 k-point    12 :   0.0000 0.4000 0.0000  plane waves:    1166
 k-point    13 :   0.2000 0.4000 0.0000  plane waves:    1158
 k-point    14 :   0.0000 0.0000 0.2000  plane waves:    1135
 k-point    15 :   0.2000 0.0000 0.2000  plane waves:    1147
 k-point    16 :  -0.2000 0.0000 0.2000  plane waves:    1147
 k-point    17 :   0.2000-0.2000-0.2000  plane waves:    1147
 k-point    18 :  -0.2000 0.2000-0.2000  plane waves:    1147
 k-point    19 :   0.4000 0.0000 0.2000  plane waves:    1152
 k-point    20 :  -0.4000 0.0000 0.2000  plane waves:    1152
 k-point    21 :   0.4000-0.4000-0.2000  plane waves:    1152
 k-point    22 :  -0.4000 0.4000-0.2000  plane waves:    1152
 k-point    23 :   0.0000 0.2000 0.2000  plane waves:    1152
 k-point    24 :   0.0000-0.2000 0.2000  plane waves:    1152
 k-point    25 :   0.2000 0.2000 0.2000  plane waves:    1147
 k-point    26 :  -0.2000-0.2000 0.2000  plane waves:    1147
 k-point    27 :   0.2000-0.4000-0.2000  plane waves:    1147
 k-point    28 :  -0.2000 0.4000-0.2000  plane waves:    1147
 k-point    29 :   0.4000 0.2000 0.2000  plane waves:    1145
 k-point    30 :  -0.4000-0.2000 0.2000  plane waves:    1145
 k-point    31 :   0.4000 0.4000-0.2000  plane waves:    1145
 k-point    32 :  -0.4000-0.4000-0.2000  plane waves:    1145
 k-point    33 :  -0.4000 0.2000 0.2000  plane waves:    1146
 k-point    34 :   0.4000-0.2000 0.2000  plane waves:    1146
 k-point    35 :   0.0000 0.4000 0.2000  plane waves:    1157
 k-point    36 :   0.0000-0.4000 0.2000  plane waves:    1157
 k-point    37 :   0.2000 0.4000 0.2000  plane waves:    1150
 k-point    38 :  -0.2000-0.4000 0.2000  plane waves:    1150
 k-point    39 :   0.0000 0.0000 0.4000  plane waves:    1157
 k-point    40 :   0.2000 0.0000 0.4000  plane waves:    1146
 k-point    41 :  -0.2000 0.0000 0.4000  plane waves:    1146
 k-point    42 :   0.2000-0.2000-0.4000  plane waves:    1146
 k-point    43 :  -0.2000 0.2000-0.4000  plane waves:    1146
 k-point    44 :   0.4000 0.0000 0.4000  plane waves:    1152
 k-point    45 :  -0.4000 0.0000 0.4000  plane waves:    1152
 k-point    46 :   0.4000-0.4000-0.4000  plane waves:    1152
 k-point    47 :  -0.4000 0.4000-0.4000  plane waves:    1152
 k-point    48 :   0.0000 0.2000 0.4000  plane waves:    1146
 k-point    49 :   0.0000-0.2000 0.4000  plane waves:    1146
 k-point    50 :   0.2000 0.2000 0.4000  plane waves:    1148
 k-point    51 :  -0.2000-0.2000 0.4000  plane waves:    1148
 k-point    52 :   0.2000-0.4000-0.4000  plane waves:    1148
 k-point    53 :  -0.2000 0.4000-0.4000  plane waves:    1148
 k-point    54 :   0.4000 0.2000 0.4000  plane waves:    1143
 k-point    55 :  -0.4000-0.2000 0.4000  plane waves:    1143
 k-point    56 :   0.4000 0.4000-0.4000  plane waves:    1143
 k-point    57 :  -0.4000-0.4000-0.4000  plane waves:    1143
 k-point    58 :  -0.4000 0.2000 0.4000  plane waves:    1142
 k-point    59 :   0.4000-0.2000 0.4000  plane waves:    1142
 k-point    60 :   0.0000 0.4000 0.4000  plane waves:    1155
 k-point    61 :   0.0000-0.4000 0.4000  plane waves:    1155
 k-point    62 :   0.2000 0.4000 0.4000  plane waves:    1144
 k-point    63 :  -0.2000-0.4000 0.4000  plane waves:    1144

 maximum and minimum number of plane-waves per node :      1166     1129

 maximum number of plane-waves:      1166
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    9
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -9


 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    63943. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      21266. kBytes
   fftplans                                :       1680. kBytes
   grid                                    :       3557. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :       7378. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 19
  (NGX  = 48   NGY  = 48   NGZ  = 80)
  gives a total of   2299 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      36.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4715 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.497
 Maximum number of real-space cells   3x   3x   2
 Maximum number of reciprocal cells   2x   3x   4

    FEWALD:  cpu time      0.0013: real time      0.0013


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




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


    POTLOK:  cpu time      0.0389: real time      0.0389
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time      1.2591: real time      1.2593
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3049: real time      1.3051

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2558070E+03  (-0.1806415E+04)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1151.01895018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.93639612
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00094854
  eigenvalues    EBANDS =       104.36402146
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       255.80700160 eV

  energy without entropy =      255.80795015  energy(sigma->0) =      255.80747588


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




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


     EDDAV:  cpu time      1.2402: real time      1.2413
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2411: real time      1.2422

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.2539386E+03  (-0.2428097E+03)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1151.01895018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.93639612
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00045135
  eigenvalues    EBANDS =      -149.57504957
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.86842777 eV

  energy without entropy =        1.86887912  energy(sigma->0) =        1.86865344


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




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


     EDDAV:  cpu time      1.3180: real time      1.3181
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3186: real time      1.3187

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.2927052E+02  (-0.2896313E+02)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1151.01895018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.93639612
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.84601941
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.40209072 eV

  energy without entropy =      -27.40209072  energy(sigma->0) =      -27.40209072


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




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


     EDDAV:  cpu time      1.3765: real time      1.3772
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3770: real time      1.3778

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.9111677E+00  (-0.9094100E+00)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1151.01895018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.93639612
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -179.75718713
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -28.31325844 eV

  energy without entropy =      -28.31325844  energy(sigma->0) =      -28.31325844


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




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


     EDDAV:  cpu time      1.3261: real time      1.3269
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0918: real time      0.0918
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4206: real time      1.4214

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.1683533E-01  (-0.1682881E-01)
 number of electron      36.0000000 magnetization 
 augmentation part       17.6980048 magnetization 

 Broyden mixing:
  rms(total) = 0.10992E+01    rms(broyden)= 0.10989E+01
  rms(prec ) = 0.23513E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1151.01895018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.93639612
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -179.77402247
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -28.33009378 eV

  energy without entropy =      -28.33009378  energy(sigma->0) =      -28.33009378


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




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


    POTLOK:  cpu time      0.0372: real time      0.0372
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time      1.7650: real time      1.7657
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0906: real time      0.0906
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9009: real time      1.9017

 eigenvalue-minimisations  :  5240
 total energy-change (2. order) : 0.4163156E+01  (-0.1253072E+01)
 number of electron      35.9999999 magnetization 
 augmentation part       17.4298717 magnetization 

 Broyden mixing:
  rms(total) = 0.30788E+00    rms(broyden)= 0.30755E+00
  rms(prec ) = 0.43838E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9475
  0.9475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1159.15972230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.36333488
  PAW double counting   =      3871.70974794    -4539.22257507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -170.87224597
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.16693819 eV

  energy without entropy =      -24.16693819  energy(sigma->0) =      -24.16693819


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




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


    POTLOK:  cpu time      0.0370: real time      0.0370
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time      1.1893: real time      1.1900
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0909: real time      0.0909
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3253: real time      1.3259

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1153611E+00  (-0.1614505E+00)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3890312 magnetization 

 Broyden mixing:
  rms(total) = 0.27347E+00    rms(broyden)= 0.27345E+00
  rms(prec ) = 0.35922E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4308
  1.1967  1.6649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1158.84235352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.35783858
  PAW double counting   =      4106.26650575    -4778.98999096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.08882148
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.28229930 eV

  energy without entropy =      -24.28229930  energy(sigma->0) =      -24.28229930


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




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


    POTLOK:  cpu time      0.0373: real time      0.0373
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time      1.5742: real time      1.5750
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0908: real time      0.0909
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7103: real time      1.7112

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.2933942E-02  (-0.1854207E-01)
 number of electron      35.9999999 magnetization 
 augmentation part       17.4033017 magnetization 

 Broyden mixing:
  rms(total) = 0.77222E-01    rms(broyden)= 0.77208E-01
  rms(prec ) = 0.15625E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5204
  2.5596  1.0008  1.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1155.43100753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.08768823
  PAW double counting   =      4556.96967586    -5235.48724558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.43299866
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.27936536 eV

  energy without entropy =      -24.27936536  energy(sigma->0) =      -24.27936536


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




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


    POTLOK:  cpu time      0.0375: real time      0.0375
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time      1.7461: real time      1.7470
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0907: real time      0.0907
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8824: real time      1.8832

 eigenvalue-minimisations  :  5176
 total energy-change (2. order) : 0.1710745E-01  (-0.7570292E-02)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3894194 magnetization 

 Broyden mixing:
  rms(total) = 0.33055E-01    rms(broyden)= 0.33044E-01
  rms(prec ) = 0.35587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5694
  2.5424  1.5225  1.1063  1.1063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1155.88968116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.17946317
  PAW double counting   =      4559.63328554    -5237.41877577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.78107201
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26225791 eV

  energy without entropy =      -24.26225791  energy(sigma->0) =      -24.26225791


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




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


    POTLOK:  cpu time      0.0376: real time      0.0376
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time      1.2644: real time      1.2652
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0909: real time      0.0909
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.4010: real time      1.4018

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.8293868E-03  (-0.4291756E-03)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3894739 magnetization 

 Broyden mixing:
  rms(total) = 0.11771E-01    rms(broyden)= 0.11770E-01
  rms(prec ) = 0.18988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6669
  2.7855  2.4507  1.0266  1.0266  1.0450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1156.00481741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.17465948
  PAW double counting   =      4540.17913728    -5217.96523107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.66135790
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26308729 eV

  energy without entropy =      -24.26308729  energy(sigma->0) =      -24.26308729


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




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


    POTLOK:  cpu time      0.0376: real time      0.0376
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time      1.5813: real time      1.5823
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0904: real time      0.0904
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7175: real time      1.7184

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.1101349E-03  (-0.1255277E-03)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3882620 magnetization 

 Broyden mixing:
  rms(total) = 0.27642E-02    rms(broyden)= 0.27584E-02
  rms(prec ) = 0.33055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5723
  2.5993  2.2917  1.4466  1.0616  1.0616  0.9733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1156.15940259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18713758
  PAW double counting   =      4529.89587578    -5207.50990585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.69120441
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26297716 eV

  energy without entropy =      -24.26297716  energy(sigma->0) =      -24.26297716


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




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


    POTLOK:  cpu time      0.0376: real time      0.0377
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time      1.2093: real time      1.2099
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0902: real time      0.0903
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3452: real time      1.3458

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1264864E-04  (-0.1319850E-04)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3881043 magnetization 

 Broyden mixing:
  rms(total) = 0.16837E-02    rms(broyden)= 0.16832E-02
  rms(prec ) = 0.28974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8384
  3.7406  2.7113  2.3991  1.0294  1.0294  1.0629  0.8962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1156.18332929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18844196
  PAW double counting   =      4531.39161044    -5209.01091770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.66331755
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26298981 eV

  energy without entropy =      -24.26298981  energy(sigma->0) =      -24.26298981


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




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


    POTLOK:  cpu time      0.0375: real time      0.0375
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time      1.4391: real time      1.4398
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0905: real time      0.0905
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5752: real time      1.5759

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.2577654E-06  (-0.3317630E-05)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3884590 magnetization 

 Broyden mixing:
  rms(total) = 0.13810E-02    rms(broyden)= 0.13809E-02
  rms(prec ) = 0.16182E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6308
  3.1975  2.4049  2.4049  1.0570  1.0570  1.0096  1.0096  0.9055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1156.22473849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18810683
  PAW double counting   =      4532.24014238    -5209.86025975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62076336
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26299006 eV

  energy without entropy =      -24.26299006  energy(sigma->0) =      -24.26299006


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




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


    POTLOK:  cpu time      0.0375: real time      0.0375
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time      1.2666: real time      1.2675
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3099: real time      1.3108

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.2560155E-06  (-0.5767200E-06)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3884590 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.18201749
  -Hartree energ DENC   =     -1156.22031090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18827211
  PAW double counting   =      4531.62682729    -5209.24918979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62311136
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26299032 eV

  energy without entropy =      -24.26299032  energy(sigma->0) =      -24.26299032


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.3895       2 -63.3895       3 -61.9310       4 -61.9310
 
 
 
 E-fermi :   5.6824     XC(G=0): -11.7171     alpha+bet :-13.5277

 val. band max:        5.4502715826   @ k =   0.0000   0.0000   0.0000
 cond. band min:       7.3872735378   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.9370019552
 Fermi energy:         5.6823606848

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6376      2.00000
      2      -9.6917      2.00000
      3      -8.0280      2.00000
      4      -8.0158      2.00000
      5      -8.0117      2.00000
      6      -7.9540      2.00000
      7      -7.9494      2.00000
      8      -7.7531      2.00000
      9      -7.7531      2.00000
     10      -7.6542      2.00000
     11      -7.6536      2.00000
     12      -6.4339      2.00000
     13      -1.6921      2.00000
     14       4.3752      2.00000
     15       4.4218      2.00000
     16       5.3787      2.00000
     17       5.4059      2.00000
     18       5.4503      2.00000
     19       7.3873      0.00000
     20       9.7591      0.00000
     21      14.6391      0.00000
     22      15.3177      0.00000
     23      15.4714      0.00000
     24      16.1184      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2749      2.00000
      2      -9.6039      2.00000
      3      -7.9850      2.00000
      4      -7.9666      2.00000
      5      -7.9133      2.00000
      6      -7.8789      2.00000
      7      -7.8591      2.00000
      8      -7.7834      2.00000
      9      -7.7482      2.00000
     10      -7.6988      2.00000
     11      -7.6460      2.00000
     12      -6.1714      2.00000
     13      -1.1357      2.00000
     14       2.1894      2.00000
     15       3.2412      2.00000
     16       3.6847      2.00000
     17       4.9651      2.00000
     18       5.0637      2.00000
     19       9.2512      0.00000
     20      11.2678      0.00000
     21      13.2933      0.00000
     22      14.2277      0.00000
     23      15.6943      0.00000
     24      16.0867      0.00000

 k-point     3 :       0.2000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2749      2.00000
      2      -9.6039      2.00000
      3      -7.9850      2.00000
      4      -7.9666      2.00000
      5      -7.9133      2.00000
      6      -7.8789      2.00000
      7      -7.8591      2.00000
      8      -7.7834      2.00000
      9      -7.7482      2.00000
     10      -7.6988      2.00000
     11      -7.6460      2.00000
     12      -6.1714      2.00000
     13      -1.1357      2.00000
     14       2.1894      2.00000
     15       3.2412      2.00000
     16       3.6847      2.00000
     17       4.9651      2.00000
     18       5.0637      2.00000
     19       9.2512      0.00000
     20      11.2678      0.00000
     21      13.2933      0.00000
     22      14.2277      0.00000
     23      15.6943      0.00000
     24      16.0867      0.00000

 k-point     4 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7617      2.00000
      2      -9.5189      2.00000
      3      -7.9595      2.00000
      4      -7.9367      2.00000
      5      -7.8437      2.00000
      6      -7.7935      2.00000
      7      -7.7644      2.00000
      8      -7.7532      2.00000
      9      -7.6778      2.00000
     10      -7.6303      2.00000
     11      -6.9609      2.00000
     12      -5.8304      2.00000
     13      -0.7968      2.00000
     14       0.3801      2.00000
     15       1.0259      2.00000
     16       2.7725      2.00000
     17       3.6579      2.00000
     18       4.4789      2.00000
     19      10.4657      0.00000
     20      11.0462      0.00000
     21      11.7269      0.00000
     22      13.9952      0.00000
     23      15.7863      0.00000
     24      15.9308      0.00000

 k-point     5 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.7617      2.00000
      2      -9.5189      2.00000
      3      -7.9595      2.00000
      4      -7.9367      2.00000
      5      -7.8437      2.00000
      6      -7.7935      2.00000
      7      -7.7644      2.00000
      8      -7.7532      2.00000
      9      -7.6778      2.00000
     10      -7.6303      2.00000
     11      -6.9609      2.00000
     12      -5.8304      2.00000
     13      -0.7968      2.00000
     14       0.3801      2.00000
     15       1.0259      2.00000
     16       2.7725      2.00000
     17       3.6579      2.00000
     18       4.4789      2.00000
     19      10.4657      0.00000
     20      11.0462      0.00000
     21      11.7269      0.00000
     22      13.9952      0.00000
     23      15.7863      0.00000
     24      15.9308      0.00000

 k-point     6 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2816      2.00000
      2      -9.6056      2.00000
      3      -7.9911      2.00000
      4      -7.9661      2.00000
      5      -7.9116      2.00000
      6      -7.8783      2.00000
      7      -7.8582      2.00000
      8      -7.7826      2.00000
      9      -7.7475      2.00000
     10      -7.7001      2.00000
     11      -7.6468      2.00000
     12      -6.1793      2.00000
     13      -1.1471      2.00000
     14       2.1349      2.00000
     15       3.2182      2.00000
     16       3.7488      2.00000
     17       4.9591      2.00000
     18       5.1122      2.00000
     19       9.2634      0.00000
     20      11.3518      0.00000
     21      13.2108      0.00000
     22      14.2177      0.00000
     23      15.7097      0.00000
     24      16.2020      0.00000

 k-point     7 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8488      2.00000
      2      -9.5322      2.00000
      3      -7.9741      2.00000
      4      -7.9132      2.00000
      5      -7.8469      2.00000
      6      -7.8174      2.00000
      7      -7.7988      2.00000
      8      -7.7427      2.00000
      9      -7.7057      2.00000
     10      -7.6683      2.00000
     11      -7.2656      2.00000
     12      -5.8145      2.00000
     13      -0.4249      2.00000
     14       1.0242      2.00000
     15       1.0581      2.00000
     16       2.3878      2.00000
     17       3.9518      2.00000
     18       4.1503      2.00000
     19      11.0987      0.00000
     20      11.9744      0.00000
     21      12.9682      0.00000
     22      13.1411      0.00000
     23      15.1757      0.00000
     24      15.8503      0.00000

 k-point     8 :       0.2000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.8488      2.00000
      2      -9.5322      2.00000
      3      -7.9741      2.00000
      4      -7.9132      2.00000
      5      -7.8469      2.00000
      6      -7.8174      2.00000
      7      -7.7988      2.00000
      8      -7.7427      2.00000
      9      -7.7057      2.00000
     10      -7.6683      2.00000
     11      -7.2656      2.00000
     12      -5.8145      2.00000
     13      -0.4249      2.00000
     14       1.0242      2.00000
     15       1.0581      2.00000
     16       2.3878      2.00000
     17       3.9518      2.00000
     18       4.1503      2.00000
     19      11.0987      0.00000
     20      11.9744      0.00000
     21      12.9682      0.00000
     22      13.1411      0.00000
     23      15.1757      0.00000
     24      15.8503      0.00000

 k-point     9 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6227      2.00000
      2      -9.5198      2.00000
      3      -7.9987      2.00000
      4      -7.8783      2.00000
      5      -7.7936      2.00000
      6      -7.7911      2.00000
      7      -7.7616      2.00000
      8      -7.7553      2.00000
      9      -7.6931      2.00000
     10      -7.6603      2.00000
     11      -6.2859      2.00000
     12      -5.8726      2.00000
     13      -0.6594      2.00000
     14       0.1988      2.00000
     15       0.9513      2.00000
     16       1.8692      2.00000
     17       2.9523      2.00000
     18       3.2362      2.00000
     19      10.9003      0.00000
     20      12.3675      0.00000
     21      12.5469      0.00000
     22      13.8808      0.00000
     23      15.1146      0.00000
     24      15.5839      0.00000

 k-point    10 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.6227      2.00000
      2      -9.5198      2.00000
      3      -7.9987      2.00000
      4      -7.8783      2.00000
      5      -7.7936      2.00000
      6      -7.7911      2.00000
      7      -7.7616      2.00000
      8      -7.7553      2.00000
      9      -7.6931      2.00000
     10      -7.6603      2.00000
     11      -6.2859      2.00000
     12      -5.8726      2.00000
     13      -0.6594      2.00000
     14       0.1988      2.00000
     15       0.9513      2.00000
     16       1.8692      2.00000
     17       2.9523      2.00000
     18       3.2362      2.00000
     19      10.9003      0.00000
     20      12.3675      0.00000
     21      12.5469      0.00000
     22      13.8808      0.00000
     23      15.1146      0.00000
     24      15.5839      0.00000

 k-point    11 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8403      2.00000
      2      -9.5306      2.00000
      3      -7.9734      2.00000
      4      -7.9083      2.00000
      5      -7.8480      2.00000
      6      -7.8150      2.00000
      7      -7.8030      2.00000
      8      -7.7437      2.00000
      9      -7.7017      2.00000
     10      -7.6694      2.00000
     11      -7.2504      2.00000
     12      -5.8022      2.00000
     13      -0.4041      2.00000
     14       1.0223      2.00000
     15       1.0387      2.00000
     16       2.3839      2.00000
     17       3.9508      2.00000
     18       4.1503      2.00000
     19      11.0817      0.00000
     20      12.0003      0.00000
     21      12.9127      0.00000
     22      13.0114      0.00000
     23      15.1590      0.00000
     24      15.7665      0.00000

 k-point    12 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.7719      2.00000
      2      -9.5208      2.00000
      3      -7.9637      2.00000
      4      -7.9364      2.00000
      5      -7.8428      2.00000
      6      -7.7933      2.00000
      7      -7.7687      2.00000
      8      -7.7483      2.00000
      9      -7.6814      2.00000
     10      -7.6319      2.00000
     11      -6.9858      2.00000
     12      -5.8561      2.00000
     13      -0.8481      2.00000
     14       0.3725      2.00000
     15       0.9872      2.00000
     16       2.8693      2.00000
     17       3.6526      2.00000
     18       4.5517      2.00000
     19      10.5997      0.00000
     20      11.1682      0.00000
     21      11.6787      0.00000
     22      13.9431      0.00000
     23      15.7793      0.00000
     24      16.0994      0.00000

 k-point    13 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.6277      2.00000
      2      -9.5205      2.00000
      3      -7.9985      2.00000
      4      -7.8811      2.00000
      5      -7.7917      2.00000
      6      -7.7913      2.00000
      7      -7.7655      2.00000
      8      -7.7505      2.00000
      9      -7.6978      2.00000
     10      -7.6621      2.00000
     11      -6.3224      2.00000
     12      -5.8741      2.00000
     13      -0.7034      2.00000
     14       0.2127      2.00000
     15       0.9850      2.00000
     16       1.8461      2.00000
     17       2.9716      2.00000
     18       3.2737      2.00000
     19      10.8977      0.00000
     20      12.4308      0.00000
     21      12.7295      0.00000
     22      13.8054      0.00000
     23      15.1780      0.00000
     24      15.5753      0.00000

 k-point    14 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.5216      2.00000
      2      -9.7418      2.00000
      3      -8.0135      2.00000
      4      -8.0094      2.00000
      5      -7.9947      2.00000
      6      -7.9630      2.00000
      7      -7.9586      2.00000
      8      -7.7403      2.00000
      9      -7.7402      2.00000
     10      -7.6607      2.00000
     11      -7.6600      2.00000
     12      -6.8161      2.00000
     13      -0.9805      2.00000
     14       4.2986      2.00000
     15       4.4706      2.00000
     16       4.5156      2.00000
     17       5.3032      2.00000
     18       5.3477      2.00000
     19       8.2764      0.00000
     20       9.8315      0.00000
     21      14.3706      0.00000
     22      15.2773      0.00000
     23      15.3663      0.00000
     24      15.5230      0.00000

 k-point    15 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.1815      2.00000
      2      -9.6327      2.00000
      3      -7.9818      2.00000
      4      -7.9602      2.00000
      5      -7.9243      2.00000
      6      -7.8891      2.00000
      7      -7.8489      2.00000
      8      -7.7554      2.00000
      9      -7.7371      2.00000
     10      -7.6878      2.00000
     11      -7.6545      2.00000
     12      -6.5119      2.00000
     13      -0.5703      2.00000
     14       2.3473      2.00000
     15       2.8743      2.00000
     16       3.8037      2.00000
     17       4.7562      2.00000
     18       4.9167      2.00000
     19       9.5140      0.00000
     20      11.3327      0.00000
     21      13.1380      0.00000
     22      13.9526      0.00000
     23      15.4297      0.00000
     24      16.1878      0.00000

 k-point    16 :      -0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.1815      2.00000
      2      -9.6327      2.00000
      3      -7.9818      2.00000
      4      -7.9602      2.00000
      5      -7.9243      2.00000
      6      -7.8891      2.00000
      7      -7.8489      2.00000
      8      -7.7554      2.00000
      9      -7.7371      2.00000
     10      -7.6878      2.00000
     11      -7.6545      2.00000
     12      -6.5119      2.00000
     13      -0.5703      2.00000
     14       2.3473      2.00000
     15       2.8743      2.00000
     16       3.8037      2.00000
     17       4.7562      2.00000
     18       4.9167      2.00000
     19       9.5140      0.00000
     20      11.3327      0.00000
     21      13.1380      0.00000
     22      13.9526      0.00000
     23      15.4297      0.00000
     24      16.1870      0.00000

 k-point    17 :       0.2000   -0.2000   -0.2000
  band No.  band energies     occupation 
      1     -10.1815      2.00000
      2      -9.6327      2.00000
      3      -7.9818      2.00000
      4      -7.9602      2.00000
      5      -7.9243      2.00000
      6      -7.8891      2.00000
      7      -7.8489      2.00000
      8      -7.7554      2.00000
      9      -7.7371      2.00000
     10      -7.6878      2.00000
     11      -7.6545      2.00000
     12      -6.5119      2.00000
     13      -0.5703      2.00000
     14       2.3473      2.00000
     15       2.8743      2.00000
     16       3.8037      2.00000
     17       4.7562      2.00000
     18       4.9167      2.00000
     19       9.5140      0.00000
     20      11.3327      0.00000
     21      13.1380      0.00000
     22      13.9526      0.00000
     23      15.4297      0.00000
     24      16.1859      0.00000

 k-point    18 :      -0.2000    0.2000   -0.2000
  band No.  band energies     occupation 
      1     -10.1815      2.00000
      2      -9.6327      2.00000
      3      -7.9818      2.00000
      4      -7.9602      2.00000
      5      -7.9243      2.00000
      6      -7.8891      2.00000
      7      -7.8489      2.00000
      8      -7.7554      2.00000
      9      -7.7371      2.00000
     10      -7.6878      2.00000
     11      -7.6545      2.00000
     12      -6.5119      2.00000
     13      -0.5703      2.00000
     14       2.3473      2.00000
     15       2.8743      2.00000
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     22      13.9526      0.00000
     23      15.4297      0.00000
     24      16.1859      0.00000

 k-point    19 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -9.7186      2.00000
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     20      10.8060      0.00000
     21      12.6260      0.00000
     22      13.5701      0.00000
     23      15.6859      0.00000
     24      16.2624      0.00000

 k-point    20 :      -0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -9.7186      2.00000
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     10      -7.6388      2.00000
     11      -6.8955      2.00000
     12      -5.9871      2.00000
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     19       9.9348      0.00000
     20      10.8060      0.00000
     21      12.6260      0.00000
     22      13.5701      0.00000
     23      15.6859      0.00000
     24      16.2624      0.00000

 k-point    21 :       0.4000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.7186      2.00000
      2      -9.5224      2.00000
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     10      -7.6388      2.00000
     11      -6.8955      2.00000
     12      -5.9871      2.00000
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     14       0.1630      2.00000
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     17       3.9149      2.00000
     18       4.2885      2.00000
     19       9.9348      0.00000
     20      10.8060      0.00000
     21      12.6260      0.00000
     22      13.5701      0.00000
     23      15.6859      0.00000
     24      16.2624      0.00000

 k-point    22 :      -0.4000    0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.7186      2.00000
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     10      -7.6388      2.00000
     11      -6.8955      2.00000
     12      -5.9871      2.00000
     13      -0.9765      2.00000
     14       0.1630      2.00000
     15       1.5654      2.00000
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     17       3.9149      2.00000
     18       4.2885      2.00000
     19       9.9348      0.00000
     20      10.8060      0.00000
     21      12.6260      0.00000
     22      13.5701      0.00000
     23      15.6859      0.00000
     24      16.2624      0.00000

 k-point    23 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -10.1878      2.00000
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     10      -7.6908      2.00000
     11      -7.6552      2.00000
     12      -6.5198      2.00000
     13      -0.5826      2.00000
     14       2.2985      2.00000
     15       2.8474      2.00000
     16       3.8667      2.00000
     17       4.7485      2.00000
     18       4.9673      2.00000
     19       9.5284      0.00000
     20      11.4076      0.00000
     21      13.0875      0.00000
     22      13.9286      0.00000
     23      15.4350      0.00000
     24      16.3648      0.00000

 k-point    24 :       0.0000   -0.2000    0.2000
  band No.  band energies     occupation 
      1     -10.1878      2.00000
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     10      -7.6908      2.00000
     11      -7.6552      2.00000
     12      -6.5198      2.00000
     13      -0.5826      2.00000
     14       2.2985      2.00000
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     16       3.8667      2.00000
     17       4.7485      2.00000
     18       4.9673      2.00000
     19       9.5284      0.00000
     20      11.4076      0.00000
     21      13.0875      0.00000
     22      13.9286      0.00000
     23      15.4350      0.00000
     24      16.3639      0.00000

 k-point    25 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.7949      2.00000
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     11      -7.1921      2.00000
     12      -6.0469      2.00000
     13      -0.4135      2.00000
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     19      10.8891      0.00000
     20      11.8949      0.00000
     21      13.1239      0.00000
     22      13.2657      0.00000
     23      15.0049      0.00000
     24      15.3231      0.00000

 k-point    26 :      -0.2000   -0.2000    0.2000
  band No.  band energies     occupation 
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     19      10.8891      0.00000
     20      11.8949      0.00000
     21      13.1239      0.00000
     22      13.2657      0.00000
     23      15.0049      0.00000
     24      15.3231      0.00000

 k-point    27 :       0.2000   -0.4000   -0.2000
  band No.  band energies     occupation 
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     11      -7.1921      2.00000
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     21      13.1239      0.00000
     22      13.2657      0.00000
     23      15.0049      0.00000
     24      15.3231      0.00000

 k-point    28 :      -0.2000    0.4000   -0.2000
  band No.  band energies     occupation 
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     19      10.8891      0.00000
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     21      13.1239      0.00000
     22      13.2657      0.00000
     23      15.0049      0.00000
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 k-point    29 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
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     11      -6.2523      2.00000
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     22      13.3868      0.00000
     23      14.8548      0.00000
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 k-point    30 :      -0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
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     22      13.3868      0.00000
     23      14.8548      0.00000
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 k-point    31 :       0.4000    0.4000   -0.2000
  band No.  band energies     occupation 
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     11      -6.2523      2.00000
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     22      13.3868      0.00000
     23      14.8548      0.00000
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 k-point    32 :      -0.4000   -0.4000   -0.2000
  band No.  band energies     occupation 
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     10      -7.6766      2.00000
     11      -6.2523      2.00000
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     22      13.3868      0.00000
     23      14.8548      0.00000
     24      15.2565      0.00000

 k-point    33 :      -0.4000    0.2000    0.2000
  band No.  band energies     occupation 
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     10      -7.6812      2.00000
     11      -7.1765      2.00000
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     14       0.8476      2.00000
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     21      13.0764      0.00000
     22      13.1393      0.00000
     23      15.0083      0.00000
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 k-point    34 :       0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.7873      2.00000
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      3      -7.9556      2.00000
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     10      -7.6812      2.00000
     11      -7.1765      2.00000
     12      -6.0327      2.00000
     13      -0.4050      2.00000
     14       0.8476      2.00000
     15       1.6337      2.00000
     16       2.3373      2.00000
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     19      10.8681      0.00000
     20      11.9006      0.00000
     21      13.0764      0.00000
     22      13.1393      0.00000
     23      15.0083      0.00000
     24      15.3022      0.00000

 k-point    35 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -9.7277      2.00000
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     10      -7.6406      2.00000
     11      -6.9219      2.00000
     12      -6.0146      2.00000
     13      -1.0212      2.00000
     14       0.1502      2.00000
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     16       3.0099      2.00000
     17       3.9118      2.00000
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     20      10.9473      0.00000
     21      12.6209      0.00000
     22      13.5506      0.00000
     23      15.6593      0.00000
     24      16.4229      0.00000

 k-point    36 :       0.0000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -9.7277      2.00000
      2      -9.5248      2.00000
      3      -7.9716      2.00000
      4      -7.9193      2.00000
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      8      -7.7172      2.00000
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     10      -7.6406      2.00000
     11      -6.9219      2.00000
     12      -6.0146      2.00000
     13      -1.0212      2.00000
     14       0.1502      2.00000
     15       1.5273      2.00000
     16       3.0099      2.00000
     17       3.9118      2.00000
     18       4.3647      2.00000
     19       9.9844      0.00000
     20      10.9473      0.00000
     21      12.6209      0.00000
     22      13.5506      0.00000
     23      15.6593      0.00000
     24      16.4317      0.00000

 k-point    37 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -9.6010      2.00000
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      3      -7.9751      2.00000
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      7      -7.7729      2.00000
      8      -7.7144      2.00000
      9      -7.6955      2.00000
     10      -7.6794      2.00000
     11      -6.2870      2.00000
     12      -5.9190      2.00000
     13      -0.9056      2.00000
     14      -0.1797      2.00000
     15       1.1167      2.00000
     16       2.4523      2.00000
     17       2.9185      2.00000
     18       3.4869      2.00000
     19      10.8784      0.00000
     20      12.6174      0.00000
     21      12.6269      0.00000
     22      13.3802      0.00000
     23      14.9058      0.00000
     24      15.2251      0.00000

 k-point    38 :      -0.2000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -9.6010      2.00000
      2      -9.5145      2.00000
      3      -7.9751      2.00000
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      5      -7.8390      2.00000
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      7      -7.7729      2.00000
      8      -7.7144      2.00000
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     10      -7.6794      2.00000
     11      -6.2870      2.00000
     12      -5.9190      2.00000
     13      -0.9056      2.00000
     14      -0.1797      2.00000
     15       1.1167      2.00000
     16       2.4523      2.00000
     17       2.9185      2.00000
     18       3.4869      2.00000
     19      10.8784      0.00000
     20      12.6174      0.00000
     21      12.6269      0.00000
     22      13.3802      0.00000
     23      14.9058      0.00000
     24      15.2251      0.00000

 k-point    39 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -10.2296      2.00000
      2      -9.9214      2.00000
      3      -8.0037      2.00000
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      8      -7.7107      2.00000
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     10      -7.6804      2.00000
     11      -7.6797      2.00000
     12      -7.4475      2.00000
     13       0.6210      2.00000
     14       2.4966      2.00000
     15       4.7199      2.00000
     16       4.7654      2.00000
     17       5.0384      2.00000
     18       5.0833      2.00000
     19       9.3969      0.00000
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     21      13.9258      0.00000
     22      14.1541      0.00000
     23      15.6050      0.00000
     24      15.7662      0.00000

 k-point    40 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -9.9580      2.00000
      2      -9.7443      2.00000
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     10      -7.6781      2.00000
     11      -7.5282      2.00000
     12      -7.1159      2.00000
     13       0.6311      2.00000
     14       1.8133      2.00000
     15       3.0945      2.00000
     16       4.0054      2.00000
     17       4.1266      2.00000
     18       4.5496      2.00000
     19      10.2708      0.00000
     20      11.1193      0.00000
     21      12.9239      0.00000
     22      13.4260      0.00000
     23      15.2831      0.00000
     24      15.8883      0.00000

 k-point    41 :      -0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -9.9580      2.00000
      2      -9.7443      2.00000
      3      -7.9664      2.00000
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      8      -7.7691      2.00000
      9      -7.7095      2.00000
     10      -7.6781      2.00000
     11      -7.5282      2.00000
     12      -7.1159      2.00000
     13       0.6311      2.00000
     14       1.8133      2.00000
     15       3.0945      2.00000
     16       4.0054      2.00000
     17       4.1266      2.00000
     18       4.5496      2.00000
     19      10.2708      0.00000
     20      11.1193      0.00000
     21      12.9239      0.00000
     22      13.4260      0.00000
     23      15.2831      0.00000
     24      15.8883      0.00000

 k-point    42 :       0.2000   -0.2000   -0.4000
  band No.  band energies     occupation 
      1      -9.9580      2.00000
      2      -9.7443      2.00000
      3      -7.9664      2.00000
      4      -7.9442      2.00000
      5      -7.9411      2.00000
      6      -7.9140      2.00000
      7      -7.8154      2.00000
      8      -7.7691      2.00000
      9      -7.7095      2.00000
     10      -7.6781      2.00000
     11      -7.5282      2.00000
     12      -7.1159      2.00000
     13       0.6311      2.00000
     14       1.8133      2.00000
     15       3.0945      2.00000
     16       4.0054      2.00000
     17       4.1266      2.00000
     18       4.5496      2.00000
     19      10.2708      0.00000
     20      11.1193      0.00000
     21      12.9239      0.00000
     22      13.4260      0.00000
     23      15.2831      0.00000
     24      15.8883      0.00000

 k-point    43 :      -0.2000    0.2000   -0.4000
  band No.  band energies     occupation 
      1      -9.9580      2.00000
      2      -9.7443      2.00000
      3      -7.9664      2.00000
      4      -7.9442      2.00000
      5      -7.9411      2.00000
      6      -7.9140      2.00000
      7      -7.8154      2.00000
      8      -7.7691      2.00000
      9      -7.7095      2.00000
     10      -7.6781      2.00000
     11      -7.5282      2.00000
     12      -7.1159      2.00000
     13       0.6311      2.00000
     14       1.8133      2.00000
     15       3.0945      2.00000
     16       4.0054      2.00000
     17       4.1266      2.00000
     18       4.5496      2.00000
     19      10.2708      0.00000
     20      11.1193      0.00000
     21      12.9239      0.00000
     22      13.4260      0.00000
     23      15.2831      0.00000
     24      15.8883      0.00000

 k-point    44 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -9.6249      2.00000
      2      -9.5501      2.00000
      3      -7.9701      2.00000
      4      -7.9354      2.00000
      5      -7.8735      2.00000
      6      -7.8184      2.00000
      7      -7.7609      2.00000
      8      -7.7213      2.00000
      9      -7.6684      2.00000
     10      -7.6553      2.00000
     11      -6.6873      2.00000
     12      -6.3446      2.00000
     13      -0.9266      2.00000
     14      -0.4710      2.00000
     15       2.8297      2.00000
     16       3.3035      2.00000
     17       3.8220      2.00000
     18       3.8370      2.00000
     19       9.7184      0.00000
     20      10.4103      0.00000
     21      13.0012      0.00000
     22      13.4769      0.00000
     23      15.4786      0.00000
     24      15.5790      0.00000

 k-point    45 :      -0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -9.6249      2.00000
      2      -9.5501      2.00000
      3      -7.9701      2.00000
      4      -7.9354      2.00000
      5      -7.8735      2.00000
      6      -7.8184      2.00000
      7      -7.7609      2.00000
      8      -7.7213      2.00000
      9      -7.6684      2.00000
     10      -7.6553      2.00000
     11      -6.6873      2.00000
     12      -6.3446      2.00000
     13      -0.9266      2.00000
     14      -0.4710      2.00000
     15       2.8297      2.00000
     16       3.3035      2.00000
     17       3.8220      2.00000
     18       3.8370      2.00000
     19       9.7184      0.00000
     20      10.4103      0.00000
     21      13.0012      0.00000
     22      13.4769      0.00000
     23      15.4786      0.00000
     24      15.5790      0.00000

 k-point    46 :       0.4000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6249      2.00000
      2      -9.5501      2.00000
      3      -7.9701      2.00000
      4      -7.9354      2.00000
      5      -7.8735      2.00000
      6      -7.8184      2.00000
      7      -7.7609      2.00000
      8      -7.7213      2.00000
      9      -7.6684      2.00000
     10      -7.6553      2.00000
     11      -6.6873      2.00000
     12      -6.3446      2.00000
     13      -0.9266      2.00000
     14      -0.4710      2.00000
     15       2.8297      2.00000
     16       3.3035      2.00000
     17       3.8220      2.00000
     18       3.8370      2.00000
     19       9.7184      0.00000
     20      10.4103      0.00000
     21      13.0012      0.00000
     22      13.4769      0.00000
     23      15.4786      0.00000
     24      15.5790      0.00000

 k-point    47 :      -0.4000    0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6249      2.00000
      2      -9.5501      2.00000
      3      -7.9701      2.00000
      4      -7.9354      2.00000
      5      -7.8735      2.00000
      6      -7.8184      2.00000
      7      -7.7609      2.00000
      8      -7.7213      2.00000
      9      -7.6684      2.00000
     10      -7.6553      2.00000
     11      -6.6873      2.00000
     12      -6.3446      2.00000
     13      -0.9266      2.00000
     14      -0.4710      2.00000
     15       2.8297      2.00000
     16       3.3035      2.00000
     17       3.8220      2.00000
     18       3.8370      2.00000
     19       9.7184      0.00000
     20      10.4103      0.00000
     21      13.0012      0.00000
     22      13.4769      0.00000
     23      15.4786      0.00000
     24      15.5790      0.00000

 k-point    48 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.9630      2.00000
      2      -9.7477      2.00000
      3      -7.9696      2.00000
      4      -7.9461      2.00000
      5      -7.9406      2.00000
      6      -7.9133      2.00000
      7      -7.8121      2.00000
      8      -7.7664      2.00000
      9      -7.7095      2.00000
     10      -7.6784      2.00000
     11      -7.5340      2.00000
     12      -7.1233      2.00000
     13       0.6143      2.00000
     14       1.7891      2.00000
     15       3.0565      2.00000
     16       3.9855      2.00000
     17       4.1860      2.00000
     18       4.6048      2.00000
     19      10.2987      0.00000
     20      11.1685      0.00000
     21      12.9159      0.00000
     22      13.4044      0.00000
     23      15.2544      0.00000
     24      15.8518      0.00000

 k-point    49 :       0.0000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.9630      2.00000
      2      -9.7477      2.00000
      3      -7.9696      2.00000
      4      -7.9461      2.00000
      5      -7.9406      2.00000
      6      -7.9133      2.00000
      7      -7.8121      2.00000
      8      -7.7664      2.00000
      9      -7.7095      2.00000
     10      -7.6784      2.00000
     11      -7.5340      2.00000
     12      -7.1233      2.00000
     13       0.6143      2.00000
     14       1.7891      2.00000
     15       3.0565      2.00000
     16       3.9855      2.00000
     17       4.1860      2.00000
     18       4.6048      2.00000
     19      10.2987      0.00000
     20      11.1685      0.00000
     21      12.9159      0.00000
     22      13.4044      0.00000
     23      15.2544      0.00000
     24      15.8518      0.00000

 k-point    50 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6763      2.00000
      2      -9.5790      2.00000
      3      -7.9270      2.00000
      4      -7.9182      2.00000
      5      -7.8860      2.00000
      6      -7.8666      2.00000
      7      -7.7896      2.00000
      8      -7.7754      2.00000
      9      -7.6796      2.00000
     10      -7.6749      2.00000
     11      -6.9515      2.00000
     12      -6.5303      2.00000
     13      -0.1639      2.00000
     14       0.3401      2.00000
     15       2.5895      2.00000
     16       2.8407      2.00000
     17       3.2230      2.00000
     18       4.0270      2.00000
     19      10.8990      0.00000
     20      11.4721      0.00000
     21      13.3448      0.00000
     22      13.4182      0.00000
     23      14.7579      0.00000
     24      14.8499      0.00000

 k-point    51 :      -0.2000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6763      2.00000
      2      -9.5790      2.00000
      3      -7.9270      2.00000
      4      -7.9182      2.00000
      5      -7.8860      2.00000
      6      -7.8666      2.00000
      7      -7.7896      2.00000
      8      -7.7754      2.00000
      9      -7.6796      2.00000
     10      -7.6749      2.00000
     11      -6.9515      2.00000
     12      -6.5303      2.00000
     13      -0.1639      2.00000
     14       0.3401      2.00000
     15       2.5895      2.00000
     16       2.8407      2.00000
     17       3.2230      2.00000
     18       4.0270      2.00000
     19      10.8990      0.00000
     20      11.4721      0.00000
     21      13.3448      0.00000
     22      13.4182      0.00000
     23      14.7579      0.00000
     24      14.8499      0.00000

 k-point    52 :       0.2000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6763      2.00000
      2      -9.5790      2.00000
      3      -7.9270      2.00000
      4      -7.9182      2.00000
      5      -7.8860      2.00000
      6      -7.8666      2.00000
      7      -7.7896      2.00000
      8      -7.7754      2.00000
      9      -7.6796      2.00000
     10      -7.6749      2.00000
     11      -6.9515      2.00000
     12      -6.5303      2.00000
     13      -0.1639      2.00000
     14       0.3401      2.00000
     15       2.5895      2.00000
     16       2.8407      2.00000
     17       3.2230      2.00000
     18       4.0270      2.00000
     19      10.8990      0.00000
     20      11.4721      0.00000
     21      13.3448      0.00000
     22      13.4182      0.00000
     23      14.7579      0.00000
     24      14.8499      0.00000

 k-point    53 :      -0.2000    0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6763      2.00000
      2      -9.5790      2.00000
      3      -7.9270      2.00000
      4      -7.9182      2.00000
      5      -7.8860      2.00000
      6      -7.8666      2.00000
      7      -7.7896      2.00000
      8      -7.7754      2.00000
      9      -7.6796      2.00000
     10      -7.6749      2.00000
     11      -6.9515      2.00000
     12      -6.5303      2.00000
     13      -0.1639      2.00000
     14       0.3401      2.00000
     15       2.5895      2.00000
     16       2.8407      2.00000
     17       3.2230      2.00000
     18       4.0270      2.00000
     19      10.8990      0.00000
     20      11.4721      0.00000
     21      13.3448      0.00000
     22      13.4182      0.00000
     23      14.7579      0.00000
     24      14.8499      0.00000

 k-point    54 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.5442      2.00000
      2      -9.5125      2.00000
      3      -7.9300      2.00000
      4      -7.9017      2.00000
      5      -7.8944      2.00000
      6      -7.8249      2.00000
      7      -7.7458      2.00000
      8      -7.7249      2.00000
      9      -7.6858      2.00000
     10      -7.6825      2.00000
     11      -6.1555      2.00000
     12      -6.0225      2.00000
     13      -1.0183      2.00000
     14      -0.7622      2.00000
     15       1.5371      2.00000
     16       2.2224      2.00000
     17       3.5049      2.00000
     18       3.9434      2.00000
     19      10.8258      0.00000
     20      11.5521      0.00000
     21      13.3071      0.00000
     22      13.3513      0.00000
     23      14.3673      0.00000
     24      14.7000      0.00000

 k-point    55 :      -0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.5442      2.00000
      2      -9.5125      2.00000
      3      -7.9300      2.00000
      4      -7.9017      2.00000
      5      -7.8944      2.00000
      6      -7.8249      2.00000
      7      -7.7458      2.00000
      8      -7.7249      2.00000
      9      -7.6858      2.00000
     10      -7.6825      2.00000
     11      -6.1555      2.00000
     12      -6.0225      2.00000
     13      -1.0183      2.00000
     14      -0.7622      2.00000
     15       1.5371      2.00000
     16       2.2224      2.00000
     17       3.5049      2.00000
     18       3.9434      2.00000
     19      10.8258      0.00000
     20      11.5521      0.00000
     21      13.3071      0.00000
     22      13.3513      0.00000
     23      14.3673      0.00000
     24      14.7000      0.00000

 k-point    56 :       0.4000    0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.5442      2.00000
      2      -9.5125      2.00000
      3      -7.9300      2.00000
      4      -7.9017      2.00000
      5      -7.8944      2.00000
      6      -7.8249      2.00000
      7      -7.7458      2.00000
      8      -7.7249      2.00000
      9      -7.6858      2.00000
     10      -7.6825      2.00000
     11      -6.1555      2.00000
     12      -6.0225      2.00000
     13      -1.0183      2.00000
     14      -0.7622      2.00000
     15       1.5371      2.00000
     16       2.2224      2.00000
     17       3.5049      2.00000
     18       3.9434      2.00000
     19      10.8258      0.00000
     20      11.5521      0.00000
     21      13.3071      0.00000
     22      13.3513      0.00000
     23      14.3673      0.00000
     24      14.7000      0.00000

 k-point    57 :      -0.4000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.5442      2.00000
      2      -9.5125      2.00000
      3      -7.9300      2.00000
      4      -7.9017      2.00000
      5      -7.8944      2.00000
      6      -7.8249      2.00000
      7      -7.7458      2.00000
      8      -7.7249      2.00000
      9      -7.6858      2.00000
     10      -7.6825      2.00000
     11      -6.1555      2.00000
     12      -6.0225      2.00000
     13      -1.0183      2.00000
     14      -0.7622      2.00000
     15       1.5371      2.00000
     16       2.2224      2.00000
     17       3.5049      2.00000
     18       3.9434      2.00000
     19      10.8258      0.00000
     20      11.5521      0.00000
     21      13.3071      0.00000
     22      13.3513      0.00000
     23      14.3673      0.00000
     24      14.7000      0.00000

 k-point    58 :      -0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6708      2.00000
      2      -9.5757      2.00000
      3      -7.9264      2.00000
      4      -7.9172      2.00000
      5      -7.8857      2.00000
      6      -7.8638      2.00000
      7      -7.7912      2.00000
      8      -7.7787      2.00000
      9      -7.6775      2.00000
     10      -7.6724      2.00000
     11      -6.9349      2.00000
     12      -6.5136      2.00000
     13      -0.1683      2.00000
     14       0.3285      2.00000
     15       2.5925      2.00000
     16       2.8346      2.00000
     17       3.2350      2.00000
     18       4.0308      2.00000
     19      10.8755      0.00000
     20      11.4551      0.00000
     21      13.2732      0.00000
     22      13.3130      0.00000
     23      14.7807      0.00000
     24      14.8770      0.00000

 k-point    59 :       0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6708      2.00000
      2      -9.5757      2.00000
      3      -7.9264      2.00000
      4      -7.9172      2.00000
      5      -7.8857      2.00000
      6      -7.8638      2.00000
      7      -7.7912      2.00000
      8      -7.7787      2.00000
      9      -7.6775      2.00000
     10      -7.6724      2.00000
     11      -6.9349      2.00000
     12      -6.5136      2.00000
     13      -0.1683      2.00000
     14       0.3285      2.00000
     15       2.5925      2.00000
     16       2.8346      2.00000
     17       3.2350      2.00000
     18       4.0308      2.00000
     19      10.8755      0.00000
     20      11.4551      0.00000
     21      13.2732      0.00000
     22      13.3130      0.00000
     23      14.7807      0.00000
     24      14.8770      0.00000

 k-point    60 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.6314      2.00000
      2      -9.5541      2.00000
      3      -7.9721      2.00000
      4      -7.9352      2.00000
      5      -7.8746      2.00000
      6      -7.8209      2.00000
      7      -7.7583      2.00000
      8      -7.7175      2.00000
      9      -7.6715      2.00000
     10      -7.6577      2.00000
     11      -6.7166      2.00000
     12      -6.3746      2.00000
     13      -0.9616      2.00000
     14      -0.4955      2.00000
     15       2.8038      2.00000
     16       3.3940      2.00000
     17       3.8247      2.00000
     18       3.9076      2.00000
     19       9.7631      0.00000
     20      10.4951      0.00000
     21      13.0346      0.00000
     22      13.5002      0.00000
     23      15.4487      0.00000
     24      15.5660      0.00000

 k-point    61 :       0.0000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.6314      2.00000
      2      -9.5541      2.00000
      3      -7.9721      2.00000
      4      -7.9352      2.00000
      5      -7.8746      2.00000
      6      -7.8209      2.00000
      7      -7.7583      2.00000
      8      -7.7175      2.00000
      9      -7.6715      2.00000
     10      -7.6577      2.00000
     11      -6.7166      2.00000
     12      -6.3746      2.00000
     13      -0.9616      2.00000
     14      -0.4955      2.00000
     15       2.8038      2.00000
     16       3.3940      2.00000
     17       3.8247      2.00000
     18       3.9076      2.00000
     19       9.7631      0.00000
     20      10.4951      0.00000
     21      13.0346      0.00000
     22      13.5002      0.00000
     23      15.4487      0.00000
     24      15.5660      0.00000

 k-point    62 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.5471      2.00000
      2      -9.5142      2.00000
      3      -7.9303      2.00000
      4      -7.8996      2.00000
      5      -7.8948      2.00000
      6      -7.8272      2.00000
      7      -7.7465      2.00000
      8      -7.7251      2.00000
      9      -7.6881      2.00000
     10      -7.6837      2.00000
     11      -6.1841      2.00000
     12      -6.0402      2.00000
     13      -1.0406      2.00000
     14      -0.7667      2.00000
     15       1.5810      2.00000
     16       2.2643      2.00000
     17       3.4874      2.00000
     18       3.9464      2.00000
     19      10.8357      0.00000
     20      11.5778      0.00000
     21      13.3490      0.00000
     22      13.4443      0.00000
     23      14.4109      0.00000
     24      14.6701      0.00000

 k-point    63 :      -0.2000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.5471      2.00000
      2      -9.5142      2.00000
      3      -7.9303      2.00000
      4      -7.8996      2.00000
      5      -7.8948      2.00000
      6      -7.8272      2.00000
      7      -7.7465      2.00000
      8      -7.7251      2.00000
      9      -7.6881      2.00000
     10      -7.6837      2.00000
     11      -6.1841      2.00000
     12      -6.0402      2.00000
     13      -1.0406      2.00000
     14      -0.7667      2.00000
     15       1.5810      2.00000
     16       2.2643      2.00000
     17       3.4874      2.00000
     18       3.9464      2.00000
     19      10.8357      0.00000
     20      11.5778      0.00000
     21      13.3490      0.00000
     22      13.4443      0.00000
     23      14.4109      0.00000
     24      14.6701      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
-11.239   0.000   0.000  -0.002   0.000   0.346  -0.000  -0.000
  0.000 -11.244  -0.001  -0.000   0.000  -0.000   0.350   0.001
  0.000  -0.001 -11.243   0.000   0.000  -0.000   0.001   0.349
 -0.002  -0.000   0.000 -11.244   0.000   0.002   0.000  -0.000
  0.000   0.000   0.000   0.000 -11.238  -0.000  -0.000  -0.000
  0.346  -0.000  -0.000   0.002  -0.000   4.946   0.000   0.000
 -0.000   0.350   0.001   0.000  -0.000   0.000   4.943  -0.000
 -0.000   0.001   0.349  -0.000  -0.000   0.000  -0.000   4.945
  0.002   0.000  -0.000   0.350  -0.000  -0.002  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.346  -0.000  -0.001  -0.000
 -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.001  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.002   0.000   0.000  -0.001  -0.000  -0.001  -0.000   0.000
 -0.000  -0.001   0.001  -0.000   0.002   0.000   0.002  -0.000
 -0.000  -0.001   0.002   0.000   0.000   0.000   0.000  -0.004
 -0.000  -0.000   0.000  -0.001  -0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.014   0.000   0.000  -0.003   0.000   0.037   0.000   0.000  -0.011   0.000  -0.000  -0.000   0.000  -0.000  -0.020   0.000
  0.000   2.011   0.000   0.000  -0.003   0.000   0.028   0.000   0.000  -0.011  -0.000  -0.000   0.013  -0.001   0.000   0.002
  0.000   0.000   2.015   0.000  -0.000  -0.000   0.000   0.042   0.000  -0.000  -0.001  -0.000   0.001  -0.022  -0.000   0.000
 -0.003   0.000   0.000   2.011   0.000  -0.011   0.000  -0.000   0.028   0.000   0.000   0.000   0.000  -0.000   0.013   0.000
  0.000  -0.003  -0.000   0.000   2.014   0.000  -0.011  -0.000  -0.000   0.037   0.001   0.000  -0.018   0.000  -0.000  -0.003
  0.037   0.000  -0.000  -0.011   0.000   0.099  -0.000   0.000  -0.038  -0.000  -0.000  -0.000  -0.000  -0.000  -0.215  -0.000
  0.000   0.028   0.000   0.000  -0.011  -0.000   0.067   0.000  -0.000  -0.036  -0.003  -0.000   0.144  -0.003   0.000   0.003
  0.000   0.000   0.042  -0.000  -0.000   0.000   0.000   0.122   0.000  -0.000  -0.010  -0.000   0.002  -0.247   0.000   0.000
 -0.011   0.000   0.000   0.028  -0.000  -0.038  -0.000   0.000   0.069  -0.000   0.000   0.000   0.000  -0.000   0.147   0.000
  0.000  -0.011  -0.000   0.000   0.037  -0.000  -0.036  -0.000  -0.000   0.097   0.002   0.000  -0.206   0.001  -0.000  -0.005
 -0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.003  -0.010   0.000   0.002   1.324   0.041  -0.008   0.002   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.041   0.002  -0.000   0.000   0.000  -0.000
  0.000   0.013   0.001   0.000  -0.018  -0.000   0.144   0.002   0.000  -0.206  -0.008  -0.000   1.076  -0.008   0.000   0.024
 -0.000  -0.001  -0.022  -0.000   0.000  -0.000  -0.003  -0.247  -0.000   0.001   0.002   0.000  -0.008   1.048  -0.000  -0.000
 -0.020   0.000  -0.000   0.013  -0.000  -0.215   0.000   0.000   0.147  -0.000   0.000   0.000   0.000  -0.000   1.089   0.000
  0.000   0.002   0.000   0.000  -0.003  -0.000   0.003   0.000   0.000  -0.005  -0.000  -0.000   0.024  -0.000   0.000   0.001
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.006   0.000   0.000   0.000   0.000  -0.000   0.023   0.000  -0.000
 -0.003   0.000  -0.000   0.002  -0.000  -0.005   0.000   0.000   0.003  -0.000  -0.000  -0.000   0.000  -0.000   0.025   0.000


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


     CALCP:  cpu time      5.5914: real time      5.5942
 
            Ionic dipole moment: p[ion]=(    28.42290   -16.57573   -40.31853 ) |e| Angst
 
 Total electronic dipole moment: p[elc]=(    -0.00000     0.00000    -4.97561 ) |e| Angst
 
 
    CHARGE:  cpu time      0.0877: real time      0.0877
    FORLOC:  cpu time      0.0040: real time      0.0040
    FORNL :  cpu time      0.1339: real time      0.1339
    STRESS:  cpu time      0.8396: real time      0.8398
    FORCOR:  cpu time      0.0410: real time      0.0410
    FORHAR:  cpu time      0.0090: real time      0.0090
    MIXING:  cpu time      0.0023: real time      0.0023
    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   199.47248   199.47248   199.47248
  Ewald   -1061.31129 -1072.41811 -1049.45386     0.00000     0.00000    -0.00000
  Hartree   382.62290   376.56282   397.03971    -0.00004     0.00002    -0.00001
  E(xc)    -201.25737  -201.26288  -201.25667    -0.00002    -0.00000     0.00000
  Local     113.40545   130.34132    86.82982    -0.00015    -0.00002     0.00001
  n-local    -4.55225    -4.69112    -5.27547    -0.00001    -0.00001     0.00000
  augment   247.38607   247.53900   247.67826     0.00017    -0.00001     0.00000
  Kinetic   326.84965   326.17250   326.64652     0.00001    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.61564     1.71600     1.68079    -0.00003    -0.00003     0.00001
  in kB      92.56727    60.72898    59.48313    -0.00107    -0.00094     0.00041
  external pressure =       70.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       45.27
      direct lattice vectors                 reciprocal lattice vectors
     3.158100000  0.000000000  0.000000000     0.316646085  0.180987545  0.000000000
    -1.579050000  2.762621038  0.000000000     0.000000000  0.361975090  0.000000000
     0.000000000  0.000000000  5.189000000     0.000000000  0.000000000  0.192715359

  length of vectors
     3.158100000  3.182054981  5.189000000     0.364720762  0.361975090  0.192715359


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.219E-04 -.512E+01 0.626E+01   0.117E-10 0.476E+01 -.610E+01   -.486E-04 0.446E+00 -.226E+00   0.386E-04 -.755E-04 -.838E-05
   -.443E-04 0.512E+01 0.626E+01   -.117E-10 -.476E+01 -.610E+01   -.312E-04 -.446E+00 -.226E+00   0.620E-04 -.579E-04 -.307E-03
   -.794E-05 0.375E+01 -.564E+01   -.107E-10 -.404E+01 0.610E+01   -.851E-05 0.193E+00 -.400E+00   0.466E-05 0.177E-03 -.738E-04
   0.671E-04 -.375E+01 -.564E+01   0.107E-10 0.404E+01 0.610E+01   0.517E-05 -.193E+00 -.400E+00   -.548E-04 -.614E-04 -.184E-03
 -----------------------------------------------------------------------------------------------
   0.367E-04 -.627E-04 0.125E+01   0.654E-14 0.169E-13 0.888E-15   -.832E-04 0.655E-04 -.125E+01   0.504E-04 -.180E-04 -.574E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000011      0.085835     -0.062591
      0.00000      1.84175      2.59450        -0.000015     -0.085836     -0.062582
      0.00000      1.84175      0.63825        -0.000013     -0.100102      0.062589
      0.00000      0.00000      3.23275         0.000016      0.100103      0.062584
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000015      0.000046


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.26299032 eV

  energy  without entropy=      -24.26299032  energy(sigma->0) =      -24.26299032
 


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


    POTLOK:  cpu time      0.0428: real time      0.0428


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




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


      MLFF:  cpu time      0.0008: real time      0.0015
    WAVPRE:  cpu time      0.0119: real time      0.0120
    FEWALD:  cpu time      0.0010: real time      0.0010
    ORTHCH:  cpu time      0.0572: real time      0.0572
     LOOP+:  cpu time     27.6691: real time     27.6835


--------------------------------------- Ionic step        2  -------------------------------------------




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


    POTLOK:  cpu time      0.0369: real time      0.0369
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time      1.0911: real time      1.0918
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0864: real time      0.0864
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2224: real time      1.2231

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.3894647E-03  (-0.4685390E-01)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3877527 magnetization 

 Broyden mixing:
  rms(total) = 0.82642E-02    rms(broyden)= 0.82508E-02
  rms(prec ) = 0.13131E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.30742044
  -Hartree energ DENC   =     -1156.10847298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18713594
  PAW double counting   =      4531.44546740    -5209.06822448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.60762587
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26260060 eV

  energy without entropy =      -24.26260060  energy(sigma->0) =      -24.26260060


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




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


    POTLOK:  cpu time      0.0337: real time      0.0337
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time      1.3440: real time      1.3444
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0905: real time      0.0910
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4766: real time      1.4775

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.1375141E-02  (-0.1460526E-02)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3884830 magnetization 

 Broyden mixing:
  rms(total) = 0.39523E-02    rms(broyden)= 0.39505E-02
  rms(prec ) = 0.72966E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8543
  0.8543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.30742044
  -Hartree energ DENC   =     -1156.08526472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18598590
  PAW double counting   =      4531.41733132    -5209.02153404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.64961357
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26397574 eV

  energy without entropy =      -24.26397574  energy(sigma->0) =      -24.26397574


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




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


    POTLOK:  cpu time      0.0374: real time      0.0374
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time      1.3603: real time      1.3609
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0905: real time      0.0905
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4960: real time      1.4966

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) : 0.8393799E-06  (-0.4487783E-04)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3883452 magnetization 

 Broyden mixing:
  rms(total) = 0.22211E-02    rms(broyden)= 0.22208E-02
  rms(prec ) = 0.40068E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4720
  1.0331  1.9108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.30742044
  -Hartree energ DENC   =     -1156.09605512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18656411
  PAW double counting   =      4531.25927766    -5208.87427512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62860581
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26397490 eV

  energy without entropy =      -24.26397490  energy(sigma->0) =      -24.26397490


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




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


    POTLOK:  cpu time      0.0375: real time      0.0375
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time      1.5195: real time      1.5203
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0899: real time      0.0900
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6550: real time      1.6558

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) : 0.1305730E-04  (-0.6264071E-05)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3883179 magnetization 

 Broyden mixing:
  rms(total) = 0.47892E-03    rms(broyden)= 0.47876E-03
  rms(prec ) = 0.71712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4231
  1.9328  1.0652  1.2712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.30742044
  -Hartree energ DENC   =     -1156.09939981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18679202
  PAW double counting   =      4531.07854910    -5208.69420075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62482180
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26396184 eV

  energy without entropy =      -24.26396184  energy(sigma->0) =      -24.26396184


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0368: real time      0.0368
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time      1.2020: real time      1.2026
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0900: real time      0.0900
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3368: real time      1.3375

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.1629295E-05  (-0.1805577E-05)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3883212 magnetization 

 Broyden mixing:
  rms(total) = 0.42995E-03    rms(broyden)= 0.42975E-03
  rms(prec ) = 0.57797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4223
  2.3467  0.7726  1.2850  1.2850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.30742044
  -Hartree energ DENC   =     -1156.09907473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18672715
  PAW double counting   =      4531.06461594    -5208.68091452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62443669
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26396347 eV

  energy without entropy =      -24.26396347  energy(sigma->0) =      -24.26396347


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0373: real time      0.0373
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time      0.9190: real time      0.9193
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.9623: real time      0.9627

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.3682544E-08  (-0.2380645E-07)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3883212 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.30742044
  -Hartree energ DENC   =     -1156.09951062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18675264
  PAW double counting   =      4531.03347513    -5208.65017852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62362148
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26396348 eV

  energy without entropy =      -24.26396348  energy(sigma->0) =      -24.26396348


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.3899       2 -63.3899       3 -61.9304       4 -61.9304
 
 
 
 E-fermi :   5.7546     XC(G=0): -11.7175     alpha+bet :-13.5277

 val. band max:        5.4679083513   @ k =   0.0000   0.0000   0.0000
 cond. band min:       7.3858450801   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.9179367288
 Fermi energy:         5.7545932959

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6364      2.00000
      2      -9.6874      2.00000
      3      -8.0308      2.00000
      4      -8.0177      2.00000
      5      -8.0080      2.00000
      6      -7.9540      2.00000
      7      -7.9465      2.00000
      8      -7.7539      2.00000
      9      -7.7533      2.00000
     10      -7.6558      2.00000
     11      -7.6519      2.00000
     12      -6.4335      2.00000
     13      -1.7112      2.00000
     14       4.3485      2.00000
     15       4.4495      2.00000
     16       5.3657      2.00000
     17       5.4015      2.00000
     18       5.4679      2.00000
     19       7.3858      0.00000
     20       9.7695      0.00000
     21      14.6374      0.00000
     22      15.3333      0.00000
     23      15.4552      0.00000
     24      16.1313      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2751      2.00000
      2      -9.6012      2.00000
      3      -7.9863      2.00000
      4      -7.9680      2.00000
      5      -7.9150      2.00000
      6      -7.8784      2.00000
      7      -7.8548      2.00000
      8      -7.7839      2.00000
      9      -7.7486      2.00000
     10      -7.6994      2.00000
     11      -7.6453      2.00000
     12      -6.1700      2.00000
     13      -1.1557      2.00000
     14       2.2008      2.00000
     15       3.2584      2.00000
     16       3.6784      2.00000
     17       4.9530      2.00000
     18       5.0689      2.00000
     19       9.2539      0.00000
     20      11.2747      0.00000
     21      13.2688      0.00000
     22      14.2221      0.00000
     23      15.7093      0.00000
     24      16.0767      0.00000

 k-point     3 :       0.2000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2751      2.00000
      2      -9.6012      2.00000
      3      -7.9863      2.00000
      4      -7.9680      2.00000
      5      -7.9150      2.00000
      6      -7.8784      2.00000
      7      -7.8548      2.00000
      8      -7.7839      2.00000
      9      -7.7486      2.00000
     10      -7.6994      2.00000
     11      -7.6453      2.00000
     12      -6.1700      2.00000
     13      -1.1557      2.00000
     14       2.2008      2.00000
     15       3.2584      2.00000
     16       3.6784      2.00000
     17       4.9530      2.00000
     18       5.0689      2.00000
     19       9.2539      0.00000
     20      11.2747      0.00000
     21      13.2688      0.00000
     22      14.2221      0.00000
     23      15.7093      0.00000
     24      16.0767      0.00000

 k-point     4 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7636      2.00000
      2      -9.5177      2.00000
      3      -7.9606      2.00000
      4      -7.9388      2.00000
      5      -7.8473      2.00000
      6      -7.7945      2.00000
      7      -7.7652      2.00000
      8      -7.7526      2.00000
      9      -7.6789      2.00000
     10      -7.6301      2.00000
     11      -6.9605      2.00000
     12      -5.8284      2.00000
     13      -0.7896      2.00000
     14       0.3873      2.00000
     15       1.0285      2.00000
     16       2.7721      2.00000
     17       3.6505      2.00000
     18       4.4905      2.00000
     19      10.4641      0.00000
     20      11.0410      0.00000
     21      11.6974      0.00000
     22      13.9951      0.00000
     23      15.8090      0.00000
     24      15.9106      0.00000

 k-point     5 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.7636      2.00000
      2      -9.5177      2.00000
      3      -7.9606      2.00000
      4      -7.9388      2.00000
      5      -7.8473      2.00000
      6      -7.7945      2.00000
      7      -7.7652      2.00000
      8      -7.7526      2.00000
      9      -7.6789      2.00000
     10      -7.6301      2.00000
     11      -6.9605      2.00000
     12      -5.8284      2.00000
     13      -0.7896      2.00000
     14       0.3873      2.00000
     15       1.0285      2.00000
     16       2.7721      2.00000
     17       3.6504      2.00000
     18       4.4905      2.00000
     19      10.4641      0.00000
     20      11.0410      0.00000
     21      11.6974      0.00000
     22      13.9951      0.00000
     23      15.8090      0.00000
     24      15.9106      0.00000

 k-point     6 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2794      2.00000
      2      -9.6024      2.00000
      3      -7.9907      2.00000
      4      -7.9624      2.00000
      5      -7.9131      2.00000
      6      -7.8752      2.00000
      7      -7.8631      2.00000
      8      -7.7830      2.00000
      9      -7.7482      2.00000
     10      -7.6984      2.00000
     11      -7.6481      2.00000
     12      -6.1772      2.00000
     13      -1.1667      2.00000
     14       2.1241      2.00000
     15       3.2074      2.00000
     16       3.7697      2.00000
     17       4.9390      2.00000
     18       5.1340      2.00000
     19       9.2607      0.00000
     20      11.3612      0.00000
     21      13.2365      0.00000
     22      14.2282      0.00000
     23      15.7141      0.00000
     24      16.1739      0.00000

 k-point     7 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8475      2.00000
      2      -9.5307      2.00000
      3      -7.9737      2.00000
      4      -7.9134      2.00000
      5      -7.8471      2.00000
      6      -7.8163      2.00000
      7      -7.7997      2.00000
      8      -7.7421      2.00000
      9      -7.7062      2.00000
     10      -7.6690      2.00000
     11      -7.2665      2.00000
     12      -5.8138      2.00000
     13      -0.4399      2.00000
     14       1.0205      2.00000
     15       1.0595      2.00000
     16       2.3973      2.00000
     17       3.9762      2.00000
     18       4.1295      2.00000
     19      11.0965      0.00000
     20      11.9669      0.00000
     21      12.9670      0.00000
     22      13.1441      0.00000
     23      15.1860      0.00000
     24      15.8799      0.00000

 k-point     8 :       0.2000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.8475      2.00000
      2      -9.5307      2.00000
      3      -7.9737      2.00000
      4      -7.9134      2.00000
      5      -7.8471      2.00000
      6      -7.8163      2.00000
      7      -7.7997      2.00000
      8      -7.7421      2.00000
      9      -7.7062      2.00000
     10      -7.6690      2.00000
     11      -7.2665      2.00000
     12      -5.8138      2.00000
     13      -0.4399      2.00000
     14       1.0205      2.00000
     15       1.0595      2.00000
     16       2.3973      2.00000
     17       3.9762      2.00000
     18       4.1295      2.00000
     19      11.0965      0.00000
     20      11.9669      0.00000
     21      12.9670      0.00000
     22      13.1441      0.00000
     23      15.1860      0.00000
     24      15.8799      0.00000

 k-point     9 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6238      2.00000
      2      -9.5187      2.00000
      3      -8.0003      2.00000
      4      -7.8797      2.00000
      5      -7.7952      2.00000
      6      -7.7923      2.00000
      7      -7.7627      2.00000
      8      -7.7552      2.00000
      9      -7.6945      2.00000
     10      -7.6599      2.00000
     11      -6.2921      2.00000
     12      -5.8679      2.00000
     13      -0.6516      2.00000
     14       0.2297      2.00000
     15       0.9450      2.00000
     16       1.8499      2.00000
     17       2.9499      2.00000
     18       3.2468      2.00000
     19      10.8661      0.00000
     20      12.3656      0.00000
     21      12.5456      0.00000
     22      13.8822      0.00000
     23      15.1068      0.00000
     24      15.6177      0.00000

 k-point    10 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.6238      2.00000
      2      -9.5187      2.00000
      3      -8.0003      2.00000
      4      -7.8797      2.00000
      5      -7.7952      2.00000
      6      -7.7923      2.00000
      7      -7.7627      2.00000
      8      -7.7552      2.00000
      9      -7.6945      2.00000
     10      -7.6599      2.00000
     11      -6.2921      2.00000
     12      -5.8679      2.00000
     13      -0.6516      2.00000
     14       0.2297      2.00000
     15       0.9450      2.00000
     16       1.8499      2.00000
     17       2.9499      2.00000
     18       3.2468      2.00000
     19      10.8661      0.00000
     20      12.3656      0.00000
     21      12.5456      0.00000
     22      13.8822      0.00000
     23      15.1068      0.00000
     24      15.6177      0.00000

 k-point    11 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8424      2.00000
      2      -9.5291      2.00000
      3      -7.9759      2.00000
      4      -7.9106      2.00000
      5      -7.8489      2.00000
      6      -7.8198      2.00000
      7      -7.8029      2.00000
      8      -7.7438      2.00000
      9      -7.7036      2.00000
     10      -7.6673      2.00000
     11      -7.2479      2.00000
     12      -5.7999      2.00000
     13      -0.4103      2.00000
     14       1.0380      2.00000
     15       1.0487      2.00000
     16       2.3922      2.00000
     17       3.9494      2.00000
     18       4.1416      2.00000
     19      11.0889      0.00000
     20      11.9562      0.00000
     21      12.9290      0.00000
     22      12.9907      0.00000
     23      15.1772      0.00000
     24      15.7297      0.00000

 k-point    12 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.7675      2.00000
      2      -9.5193      2.00000
      3      -7.9630      2.00000
      4      -7.9338      2.00000
      5      -7.8435      2.00000
      6      -7.7942      2.00000
      7      -7.7653      2.00000
      8      -7.7506      2.00000
      9      -7.6814      2.00000
     10      -7.6333      2.00000
     11      -6.9860      2.00000
     12      -5.8580      2.00000
     13      -0.8514      2.00000
     14       0.3599      2.00000
     15       0.9789      2.00000
     16       2.8851      2.00000
     17       3.6113      2.00000
     18       4.5756      2.00000
     19      10.6071      0.00000
     20      11.1865      0.00000
     21      11.7107      0.00000
     22      13.9441      0.00000
     23      15.7593      0.00000
     24      16.0620      0.00000

 k-point    13 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.6245      2.00000
      2      -9.5203      2.00000
      3      -7.9981      2.00000
      4      -7.8806      2.00000
      5      -7.7914      2.00000
      6      -7.7912      2.00000
      7      -7.7640      2.00000
      8      -7.7532      2.00000
      9      -7.6979      2.00000
     10      -7.6628      2.00000
     11      -6.3145      2.00000
     12      -5.8866      2.00000
     13      -0.6947      2.00000
     14       0.1914      2.00000
     15       0.9993      2.00000
     16       1.8542      2.00000
     17       2.9316      2.00000
     18       3.2992      2.00000
     19      10.8952      0.00000
     20      12.4389      0.00000
     21      12.7320      0.00000
     22      13.8031      0.00000
     23      15.2002      0.00000
     24      15.5600      0.00000

 k-point    14 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.5200      2.00000
      2      -9.7375      2.00000
      3      -8.0152      2.00000
      4      -8.0058      2.00000
      5      -7.9978      2.00000
      6      -7.9631      2.00000
      7      -7.9558      2.00000
      8      -7.7409      2.00000
      9      -7.7405      2.00000
     10      -7.6619      2.00000
     11      -7.6586      2.00000
     12      -6.8177      2.00000
     13      -0.9975      2.00000
     14       4.2878      2.00000
     15       4.4449      2.00000
     16       4.5425      2.00000
     17       5.2960      2.00000
     18       5.3666      2.00000
     19       8.2730      0.00000
     20       9.8404      0.00000
     21      14.3706      0.00000
     22      15.2909      0.00000
     23      15.3868      0.00000
     24      15.5033      0.00000

 k-point    15 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.1813      2.00000
      2      -9.6301      2.00000
      3      -7.9828      2.00000
      4      -7.9614      2.00000
      5      -7.9251      2.00000
      6      -7.8889      2.00000
      7      -7.8457      2.00000
      8      -7.7565      2.00000
      9      -7.7375      2.00000
     10      -7.6881      2.00000
     11      -7.6540      2.00000
     12      -6.5121      2.00000
     13      -0.5875      2.00000
     14       2.3558      2.00000
     15       2.8882      2.00000
     16       3.7982      2.00000
     17       4.7487      2.00000
     18       4.9205      2.00000
     19       9.5158      0.00000
     20      11.3381      0.00000
     21      13.1198      0.00000
     22      13.9454      0.00000
     23      15.4547      0.00000
     24      16.1709      0.00000

 k-point    16 :      -0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.1813      2.00000
      2      -9.6301      2.00000
      3      -7.9828      2.00000
      4      -7.9614      2.00000
      5      -7.9251      2.00000
      6      -7.8889      2.00000
      7      -7.8457      2.00000
      8      -7.7565      2.00000
      9      -7.7375      2.00000
     10      -7.6881      2.00000
     11      -7.6540      2.00000
     12      -6.5121      2.00000
     13      -0.5875      2.00000
     14       2.3558      2.00000
     15       2.8882      2.00000
     16       3.7982      2.00000
     17       4.7487      2.00000
     18       4.9205      2.00000
     19       9.5158      0.00000
     20      11.3381      0.00000
     21      13.1198      0.00000
     22      13.9454      0.00000
     23      15.4547      0.00000
     24      16.1709      0.00000

 k-point    17 :       0.2000   -0.2000   -0.2000
  band No.  band energies     occupation 
      1     -10.1813      2.00000
      2      -9.6301      2.00000
      3      -7.9828      2.00000
      4      -7.9614      2.00000
      5      -7.9251      2.00000
      6      -7.8889      2.00000
      7      -7.8457      2.00000
      8      -7.7565      2.00000
      9      -7.7375      2.00000
     10      -7.6881      2.00000
     11      -7.6540      2.00000
     12      -6.5121      2.00000
     13      -0.5875      2.00000
     14       2.3558      2.00000
     15       2.8882      2.00000
     16       3.7982      2.00000
     17       4.7487      2.00000
     18       4.9205      2.00000
     19       9.5158      0.00000
     20      11.3381      0.00000
     21      13.1198      0.00000
     22      13.9454      0.00000
     23      15.4547      0.00000
     24      16.1709      0.00000

 k-point    18 :      -0.2000    0.2000   -0.2000
  band No.  band energies     occupation 
      1     -10.1813      2.00000
      2      -9.6301      2.00000
      3      -7.9828      2.00000
      4      -7.9614      2.00000
      5      -7.9251      2.00000
      6      -7.8889      2.00000
      7      -7.8457      2.00000
      8      -7.7565      2.00000
      9      -7.7375      2.00000
     10      -7.6881      2.00000
     11      -7.6540      2.00000
     12      -6.5121      2.00000
     13      -0.5875      2.00000
     14       2.3558      2.00000
     15       2.8882      2.00000
     16       3.7982      2.00000
     17       4.7487      2.00000
     18       4.9205      2.00000
     19       9.5158      0.00000
     20      11.3381      0.00000
     21      13.1198      0.00000
     22      13.9454      0.00000
     23      15.4547      0.00000
     24      16.1709      0.00000

 k-point    19 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -9.7201      2.00000
      2      -9.5214      2.00000
      3      -7.9691      2.00000
      4      -7.9212      2.00000
      5      -7.8699      2.00000
      6      -7.8084      2.00000
      7      -7.7787      2.00000
      8      -7.7211      2.00000
      9      -7.6767      2.00000
     10      -7.6388      2.00000
     11      -6.8956      2.00000
     12      -5.9862      2.00000
     13      -0.9692      2.00000
     14       0.1841      2.00000
     15       1.5517      2.00000
     16       2.9153      2.00000
     17       3.9085      2.00000
     18       4.2985      2.00000
     19       9.9254      0.00000
     20      10.8025      0.00000
     21      12.6107      0.00000
     22      13.5734      0.00000
     23      15.7089      0.00000
     24      16.2339      0.00000

 k-point    20 :      -0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -9.7201      2.00000
      2      -9.5214      2.00000
      3      -7.9691      2.00000
      4      -7.9212      2.00000
      5      -7.8700      2.00000
      6      -7.8084      2.00000
      7      -7.7787      2.00000
      8      -7.7211      2.00000
      9      -7.6767      2.00000
     10      -7.6388      2.00000
     11      -6.8956      2.00000
     12      -5.9862      2.00000
     13      -0.9692      2.00000
     14       0.1841      2.00000
     15       1.5517      2.00000
     16       2.9153      2.00000
     17       3.9085      2.00000
     18       4.2985      2.00000
     19       9.9254      0.00000
     20      10.8025      0.00000
     21      12.6107      0.00000
     22      13.5734      0.00000
     23      15.7089      0.00000
     24      16.2339      0.00000

 k-point    21 :       0.4000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.7201      2.00000
      2      -9.5214      2.00000
      3      -7.9691      2.00000
      4      -7.9212      2.00000
      5      -7.8699      2.00000
      6      -7.8084      2.00000
      7      -7.7787      2.00000
      8      -7.7211      2.00000
      9      -7.6767      2.00000
     10      -7.6388      2.00000
     11      -6.8956      2.00000
     12      -5.9862      2.00000
     13      -0.9692      2.00000
     14       0.1841      2.00000
     15       1.5517      2.00000
     16       2.9153      2.00000
     17       3.9085      2.00000
     18       4.2985      2.00000
     19       9.9254      0.00000
     20      10.8025      0.00000
     21      12.6107      0.00000
     22      13.5734      0.00000
     23      15.7089      0.00000
     24      16.2339      0.00000

 k-point    22 :      -0.4000    0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.7201      2.00000
      2      -9.5214      2.00000
      3      -7.9691      2.00000
      4      -7.9212      2.00000
      5      -7.8700      2.00000
      6      -7.8084      2.00000
      7      -7.7787      2.00000
      8      -7.7211      2.00000
      9      -7.6767      2.00000
     10      -7.6388      2.00000
     11      -6.8956      2.00000
     12      -5.9862      2.00000
     13      -0.9692      2.00000
     14       0.1841      2.00000
     15       1.5517      2.00000
     16       2.9153      2.00000
     17       3.9085      2.00000
     18       4.2985      2.00000
     19       9.9254      0.00000
     20      10.8025      0.00000
     21      12.6107      0.00000
     22      13.5734      0.00000
     23      15.7088      0.00000
     24      16.2339      0.00000

 k-point    23 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -10.1854      2.00000
      2      -9.6316      2.00000
      3      -7.9869      2.00000
      4      -7.9561      2.00000
      5      -7.9253      2.00000
      6      -7.8854      2.00000
      7      -7.8503      2.00000
      8      -7.7538      2.00000
      9      -7.7373      2.00000
     10      -7.6910      2.00000
     11      -7.6564      2.00000
     12      -6.5192      2.00000
     13      -0.6014      2.00000
     14       2.2905      2.00000
     15       2.8308      2.00000
     16       3.8877      2.00000
     17       4.7348      2.00000
     18       4.9890      2.00000
     19       9.5218      0.00000
     20      11.4139      0.00000
     21      13.1106      0.00000
     22      13.9398      0.00000
     23      15.4435      0.00000
     24      16.3791      0.00000

 k-point    24 :       0.0000   -0.2000    0.2000
  band No.  band energies     occupation 
      1     -10.1854      2.00000
      2      -9.6316      2.00000
      3      -7.9869      2.00000
      4      -7.9561      2.00000
      5      -7.9253      2.00000
      6      -7.8854      2.00000
      7      -7.8503      2.00000
      8      -7.7538      2.00000
      9      -7.7373      2.00000
     10      -7.6910      2.00000
     11      -7.6564      2.00000
     12      -6.5192      2.00000
     13      -0.6014      2.00000
     14       2.2905      2.00000
     15       2.8308      2.00000
     16       3.8877      2.00000
     17       4.7348      2.00000
     18       4.9890      2.00000
     19       9.5218      0.00000
     20      11.4139      0.00000
     21      13.1106      0.00000
     22      13.9398      0.00000
     23      15.4435      0.00000
     24      16.3548      0.00000

 k-point    25 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.7936      2.00000
      2      -9.5378      2.00000
      3      -7.9560      2.00000
      4      -7.9246      2.00000
      5      -7.8589      2.00000
      6      -7.8434      2.00000
      7      -7.7677      2.00000
      8      -7.7642      2.00000
      9      -7.6888      2.00000
     10      -7.6822      2.00000
     11      -7.1931      2.00000
     12      -6.0466      2.00000
     13      -0.4273      2.00000
     14       0.8595      2.00000
     15       1.6281      2.00000
     16       2.3487      2.00000
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 k-point    26 :      -0.2000   -0.2000    0.2000
  band No.  band energies     occupation 
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     23      15.0182      0.00000
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 k-point    27 :       0.2000   -0.4000   -0.2000
  band No.  band energies     occupation 
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 k-point    28 :      -0.2000    0.4000   -0.2000
  band No.  band energies     occupation 
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 k-point    29 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
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 k-point    30 :      -0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
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 k-point    31 :       0.4000    0.4000   -0.2000
  band No.  band energies     occupation 
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     22      13.3968      0.00000
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 k-point    32 :      -0.4000   -0.4000   -0.2000
  band No.  band energies     occupation 
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 k-point    33 :      -0.4000    0.2000    0.2000
  band No.  band energies     occupation 
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 k-point    34 :       0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
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 k-point    35 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
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 k-point    36 :       0.0000   -0.4000    0.2000
  band No.  band energies     occupation 
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 k-point    37 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
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 k-point    38 :      -0.2000   -0.4000    0.2000
  band No.  band energies     occupation 
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 k-point    39 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
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 k-point    40 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
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 k-point    41 :      -0.2000    0.0000    0.4000
  band No.  band energies     occupation 
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 k-point    42 :       0.2000   -0.2000   -0.4000
  band No.  band energies     occupation 
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     23      15.2968      0.00000
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 k-point    43 :      -0.2000    0.2000   -0.4000
  band No.  band energies     occupation 
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     22      13.4208      0.00000
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 k-point    44 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
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     23      15.4903      0.00000
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 k-point    45 :      -0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -9.6255      2.00000
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     22      13.4721      0.00000
     23      15.4903      0.00000
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 k-point    46 :       0.4000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6255      2.00000
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     23      15.4903      0.00000
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 k-point    47 :      -0.4000    0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6255      2.00000
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     11      -6.6883      2.00000
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     23      15.4903      0.00000
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 k-point    48 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.9601      2.00000
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      9      -7.7102      2.00000
     10      -7.6793      2.00000
     11      -7.5361      2.00000
     12      -7.1247      2.00000
     13       0.5962      2.00000
     14       1.7736      2.00000
     15       3.0458      2.00000
     16       3.9772      2.00000
     17       4.2071      2.00000
     18       4.6262      2.00000
     19      10.2889      0.00000
     20      11.1636      0.00000
     21      12.9362      0.00000
     22      13.4228      0.00000
     23      15.2740      0.00000
     24      15.8740      0.00000

 k-point    49 :       0.0000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.9601      2.00000
      2      -9.7445      2.00000
      3      -7.9702      2.00000
      4      -7.9465      2.00000
      5      -7.9373      2.00000
      6      -7.9102      2.00000
      7      -7.8139      2.00000
      8      -7.7662      2.00000
      9      -7.7102      2.00000
     10      -7.6793      2.00000
     11      -7.5361      2.00000
     12      -7.1247      2.00000
     13       0.5962      2.00000
     14       1.7736      2.00000
     15       3.0458      2.00000
     16       3.9772      2.00000
     17       4.2071      2.00000
     18       4.6262      2.00000
     19      10.2889      0.00000
     20      11.1636      0.00000
     21      12.9362      0.00000
     22      13.4228      0.00000
     23      15.2740      0.00000
     24      15.8740      0.00000

 k-point    50 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6751      2.00000
      2      -9.5777      2.00000
      3      -7.9282      2.00000
      4      -7.9181      2.00000
      5      -7.8858      2.00000
      6      -7.8645      2.00000
      7      -7.7890      2.00000
      8      -7.7754      2.00000
      9      -7.6804      2.00000
     10      -7.6755      2.00000
     11      -6.9524      2.00000
     12      -6.5306      2.00000
     13      -0.1758      2.00000
     14       0.3316      2.00000
     15       2.6048      2.00000
     16       2.8356      2.00000
     17       3.2407      2.00000
     18       4.0168      2.00000
     19      10.8962      0.00000
     20      11.4714      0.00000
     21      13.3352      0.00000
     22      13.4086      0.00000
     23      14.7732      0.00000
     24      14.8543      0.00000

 k-point    51 :      -0.2000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6751      2.00000
      2      -9.5777      2.00000
      3      -7.9282      2.00000
      4      -7.9181      2.00000
      5      -7.8858      2.00000
      6      -7.8645      2.00000
      7      -7.7890      2.00000
      8      -7.7754      2.00000
      9      -7.6804      2.00000
     10      -7.6755      2.00000
     11      -6.9524      2.00000
     12      -6.5306      2.00000
     13      -0.1758      2.00000
     14       0.3316      2.00000
     15       2.6048      2.00000
     16       2.8356      2.00000
     17       3.2407      2.00000
     18       4.0168      2.00000
     19      10.8962      0.00000
     20      11.4714      0.00000
     21      13.3352      0.00000
     22      13.4086      0.00000
     23      14.7732      0.00000
     24      14.8543      0.00000

 k-point    52 :       0.2000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6751      2.00000
      2      -9.5777      2.00000
      3      -7.9282      2.00000
      4      -7.9181      2.00000
      5      -7.8858      2.00000
      6      -7.8645      2.00000
      7      -7.7890      2.00000
      8      -7.7754      2.00000
      9      -7.6804      2.00000
     10      -7.6755      2.00000
     11      -6.9524      2.00000
     12      -6.5306      2.00000
     13      -0.1758      2.00000
     14       0.3316      2.00000
     15       2.6048      2.00000
     16       2.8356      2.00000
     17       3.2407      2.00000
     18       4.0168      2.00000
     19      10.8962      0.00000
     20      11.4714      0.00000
     21      13.3352      0.00000
     22      13.4086      0.00000
     23      14.7732      0.00000
     24      14.8543      0.00000

 k-point    53 :      -0.2000    0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6751      2.00000
      2      -9.5777      2.00000
      3      -7.9282      2.00000
      4      -7.9181      2.00000
      5      -7.8858      2.00000
      6      -7.8645      2.00000
      7      -7.7890      2.00000
      8      -7.7754      2.00000
      9      -7.6804      2.00000
     10      -7.6755      2.00000
     11      -6.9524      2.00000
     12      -6.5306      2.00000
     13      -0.1758      2.00000
     14       0.3316      2.00000
     15       2.6048      2.00000
     16       2.8356      2.00000
     17       3.2407      2.00000
     18       4.0168      2.00000
     19      10.8962      0.00000
     20      11.4714      0.00000
     21      13.3352      0.00000
     22      13.4086      0.00000
     23      14.7732      0.00000
     24      14.8543      0.00000

 k-point    54 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.5445      2.00000
      2      -9.5121      2.00000
      3      -7.9308      2.00000
      4      -7.9024      2.00000
      5      -7.8957      2.00000
      6      -7.8256      2.00000
      7      -7.7474      2.00000
      8      -7.7259      2.00000
      9      -7.6866      2.00000
     10      -7.6828      2.00000
     11      -6.1594      2.00000
     12      -6.0231      2.00000
     13      -1.0065      2.00000
     14      -0.7439      2.00000
     15       1.5372      2.00000
     16       2.2272      2.00000
     17       3.4904      2.00000
     18       3.9361      2.00000
     19      10.8216      0.00000
     20      11.5557      0.00000
     21      13.3039      0.00000
     22      13.3530      0.00000
     23      14.3635      0.00000
     24      14.6936      0.00000

 k-point    55 :      -0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.5445      2.00000
      2      -9.5121      2.00000
      3      -7.9308      2.00000
      4      -7.9024      2.00000
      5      -7.8957      2.00000
      6      -7.8256      2.00000
      7      -7.7474      2.00000
      8      -7.7260      2.00000
      9      -7.6866      2.00000
     10      -7.6828      2.00000
     11      -6.1594      2.00000
     12      -6.0231      2.00000
     13      -1.0065      2.00000
     14      -0.7439      2.00000
     15       1.5372      2.00000
     16       2.2272      2.00000
     17       3.4904      2.00000
     18       3.9361      2.00000
     19      10.8216      0.00000
     20      11.5557      0.00000
     21      13.3039      0.00000
     22      13.3530      0.00000
     23      14.3635      0.00000
     24      14.6936      0.00000

 k-point    56 :       0.4000    0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.5445      2.00000
      2      -9.5121      2.00000
      3      -7.9308      2.00000
      4      -7.9024      2.00000
      5      -7.8957      2.00000
      6      -7.8256      2.00000
      7      -7.7474      2.00000
      8      -7.7259      2.00000
      9      -7.6866      2.00000
     10      -7.6828      2.00000
     11      -6.1594      2.00000
     12      -6.0231      2.00000
     13      -1.0065      2.00000
     14      -0.7439      2.00000
     15       1.5372      2.00000
     16       2.2272      2.00000
     17       3.4904      2.00000
     18       3.9361      2.00000
     19      10.8216      0.00000
     20      11.5557      0.00000
     21      13.3039      0.00000
     22      13.3530      0.00000
     23      14.3635      0.00000
     24      14.6936      0.00000

 k-point    57 :      -0.4000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.5445      2.00000
      2      -9.5121      2.00000
      3      -7.9308      2.00000
      4      -7.9024      2.00000
      5      -7.8957      2.00000
      6      -7.8256      2.00000
      7      -7.7474      2.00000
      8      -7.7260      2.00000
      9      -7.6866      2.00000
     10      -7.6828      2.00000
     11      -6.1594      2.00000
     12      -6.0231      2.00000
     13      -1.0065      2.00000
     14      -0.7439      2.00000
     15       1.5372      2.00000
     16       2.2272      2.00000
     17       3.4904      2.00000
     18       3.9361      2.00000
     19      10.8216      0.00000
     20      11.5557      0.00000
     21      13.3039      0.00000
     22      13.3530      0.00000
     23      14.3635      0.00000
     24      14.6936      0.00000

 k-point    58 :      -0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6713      2.00000
      2      -9.5751      2.00000
      3      -7.9273      2.00000
      4      -7.9184      2.00000
      5      -7.8875      2.00000
      6      -7.8673      2.00000
      7      -7.7921      2.00000
      8      -7.7778      2.00000
      9      -7.6784      2.00000
     10      -7.6731      2.00000
     11      -6.9348      2.00000
     12      -6.5141      2.00000
     13      -0.1517      2.00000
     14       0.3503      2.00000
     15       2.5819      2.00000
     16       2.8356      2.00000
     17       3.2226      2.00000
     18       4.0246      2.00000
     19      10.8740      0.00000
     20      11.4396      0.00000
     21      13.2941      0.00000
     22      13.3204      0.00000
     23      14.7898      0.00000
     24      14.8849      0.00000

 k-point    59 :       0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6713      2.00000
      2      -9.5751      2.00000
      3      -7.9273      2.00000
      4      -7.9184      2.00000
      5      -7.8875      2.00000
      6      -7.8673      2.00000
      7      -7.7921      2.00000
      8      -7.7778      2.00000
      9      -7.6784      2.00000
     10      -7.6731      2.00000
     11      -6.9348      2.00000
     12      -6.5141      2.00000
     13      -0.1517      2.00000
     14       0.3503      2.00000
     15       2.5819      2.00000
     16       2.8356      2.00000
     17       3.2226      2.00000
     18       4.0246      2.00000
     19      10.8740      0.00000
     20      11.4396      0.00000
     21      13.2941      0.00000
     22      13.3204      0.00000
     23      14.7898      0.00000
     24      14.8849      0.00000

 k-point    60 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.6285      2.00000
      2      -9.5520      2.00000
      3      -7.9721      2.00000
      4      -7.9362      2.00000
      5      -7.8717      2.00000
      6      -7.8177      2.00000
      7      -7.7585      2.00000
      8      -7.7182      2.00000
      9      -7.6721      2.00000
     10      -7.6586      2.00000
     11      -6.7160      2.00000
     12      -6.3737      2.00000
     13      -0.9773      2.00000
     14      -0.5146      2.00000
     15       2.8012      2.00000
     16       3.4119      2.00000
     17       3.8102      2.00000
     18       3.9279      2.00000
     19       9.7555      0.00000
     20      10.4817      0.00000
     21      13.0595      0.00000
     22      13.5319      0.00000
     23      15.4500      0.00000
     24      15.5711      0.00000

 k-point    61 :       0.0000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.6285      2.00000
      2      -9.5520      2.00000
      3      -7.9721      2.00000
      4      -7.9362      2.00000
      5      -7.8717      2.00000
      6      -7.8177      2.00000
      7      -7.7585      2.00000
      8      -7.7182      2.00000
      9      -7.6721      2.00000
     10      -7.6586      2.00000
     11      -6.7160      2.00000
     12      -6.3737      2.00000
     13      -0.9773      2.00000
     14      -0.5146      2.00000
     15       2.8012      2.00000
     16       3.4119      2.00000
     17       3.8102      2.00000
     18       3.9279      2.00000
     19       9.7555      0.00000
     20      10.4817      0.00000
     21      13.0595      0.00000
     22      13.5319      0.00000
     23      15.4500      0.00000
     24      15.5711      0.00000

 k-point    62 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.5455      2.00000
      2      -9.5134      2.00000
      3      -7.9303      2.00000
      4      -7.9007      2.00000
      5      -7.8938      2.00000
      6      -7.8251      2.00000
      7      -7.7457      2.00000
      8      -7.7250      2.00000
      9      -7.6892      2.00000
     10      -7.6852      2.00000
     11      -6.1808      2.00000
     12      -6.0432      2.00000
     13      -1.0500      2.00000
     14      -0.7852      2.00000
     15       1.6013      2.00000
     16       2.2877      2.00000
     17       3.4859      2.00000
     18       3.9269      2.00000
     19      10.8331      0.00000
     20      11.5615      0.00000
     21      13.3394      0.00000
     22      13.4512      0.00000
     23      14.4358      0.00000
     24      14.6740      0.00000

 k-point    63 :      -0.2000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.5455      2.00000
      2      -9.5134      2.00000
      3      -7.9303      2.00000
      4      -7.9007      2.00000
      5      -7.8938      2.00000
      6      -7.8251      2.00000
      7      -7.7457      2.00000
      8      -7.7250      2.00000
      9      -7.6892      2.00000
     10      -7.6852      2.00000
     11      -6.1808      2.00000
     12      -6.0432      2.00000
     13      -1.0500      2.00000
     14      -0.7852      2.00000
     15       1.6013      2.00000
     16       2.2877      2.00000
     17       3.4859      2.00000
     18       3.9269      2.00000
     19      10.8331      0.00000
     20      11.5615      0.00000
     21      13.3394      0.00000
     22      13.4512      0.00000
     23      14.4358      0.00000
     24      14.6740      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
-11.240   0.000   0.000  -0.002   0.000   0.347  -0.000  -0.000
  0.000 -11.242  -0.001  -0.000  -0.000  -0.000   0.349   0.000
  0.000  -0.001 -11.242   0.000   0.002  -0.000   0.000   0.349
 -0.002  -0.000   0.000 -11.246   0.000   0.001   0.000  -0.000
  0.000  -0.000   0.002   0.000 -11.240  -0.000   0.000  -0.001
  0.347  -0.000  -0.000   0.001  -0.000   4.946   0.000   0.000
 -0.000   0.349   0.000   0.000   0.000   0.000   4.944  -0.000
 -0.000   0.000   0.349  -0.000  -0.001   0.000  -0.000   4.945
  0.001   0.000  -0.000   0.351  -0.000  -0.001  -0.000   0.000
 -0.000   0.000  -0.001  -0.000   0.347  -0.000  -0.001   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.001  -0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.000
  0.002   0.000   0.000  -0.001  -0.000  -0.001  -0.000  -0.000
  0.000  -0.001   0.000  -0.000   0.001   0.000   0.002   0.000
 -0.000  -0.000   0.002   0.000   0.000   0.000  -0.000  -0.003
  0.001  -0.000  -0.000  -0.001   0.000  -0.003   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.014   0.000   0.000  -0.003   0.000   0.037   0.000   0.000  -0.011   0.000  -0.000  -0.000   0.000   0.000  -0.019   0.000
  0.000   2.011   0.000  -0.000  -0.003   0.000   0.028   0.000  -0.000  -0.011   0.000  -0.000   0.013   0.000   0.000   0.002
  0.000   0.000   2.015  -0.000  -0.000   0.000   0.000   0.043  -0.000   0.000  -0.001  -0.000   0.000  -0.023  -0.000   0.000
 -0.003  -0.000  -0.000   2.011   0.000  -0.011  -0.000  -0.000   0.028   0.000   0.000   0.000   0.000   0.000   0.013   0.000
  0.000  -0.003  -0.000   0.000   2.013   0.000  -0.011   0.000   0.000   0.036   0.000  -0.000  -0.019  -0.000   0.000  -0.003
  0.037   0.000   0.000  -0.011   0.000   0.098   0.000   0.000  -0.037   0.000  -0.000  -0.000   0.000  -0.000  -0.211   0.000
  0.000   0.028   0.000  -0.000  -0.011   0.000   0.069  -0.000  -0.000  -0.036  -0.001  -0.000   0.146  -0.001  -0.000   0.003
  0.000   0.000   0.043  -0.000   0.000   0.000  -0.000   0.122  -0.000   0.001  -0.006  -0.000   0.001  -0.250  -0.000   0.000
 -0.011  -0.000  -0.000   0.028   0.000  -0.037  -0.000  -0.000   0.068   0.000   0.000   0.000  -0.000   0.000   0.144  -0.000
  0.000  -0.011   0.000   0.000   0.036   0.000  -0.036   0.001   0.000   0.096  -0.002  -0.000  -0.207  -0.002   0.000  -0.005
 -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.001  -0.006   0.000  -0.002   1.324   0.041  -0.001  -0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.041   0.002  -0.000   0.000   0.000  -0.000
  0.000   0.013   0.000   0.000  -0.019   0.000   0.146   0.001  -0.000  -0.207  -0.001  -0.000   1.081  -0.002  -0.000   0.024
  0.000   0.000  -0.023   0.000  -0.000  -0.000  -0.001  -0.250   0.000  -0.002  -0.001   0.000  -0.002   1.058   0.000  -0.000
 -0.019   0.000  -0.000   0.013   0.000  -0.211  -0.000  -0.000   0.144   0.000   0.000   0.000  -0.000   0.000   1.074  -0.000
  0.000   0.002   0.000   0.000  -0.003   0.000   0.003   0.000  -0.000  -0.005  -0.000  -0.000   0.024  -0.000  -0.000   0.001
  0.000  -0.000  -0.003  -0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000   0.000   0.000  -0.000   0.024   0.000  -0.000
 -0.003   0.000  -0.000   0.002   0.000  -0.005  -0.000  -0.000   0.003   0.000   0.000   0.000  -0.000   0.000   0.024  -0.000


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


    CHARGE:  cpu time      0.0903: real time      0.0903
    FORLOC:  cpu time      0.0040: real time      0.0040
    FORNL :  cpu time      0.1343: real time      0.1343
    STRESS:  cpu time      0.8417: real time      0.8424
    FORCOR:  cpu time      0.0416: real time      0.0416
    FORHAR:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0020: real time      0.0020
    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   199.47248   199.47248   199.47248
  Ewald   -1072.24186 -1067.73945 -1043.32736    -0.00114    -0.00003    -0.00009
  Hartree   377.16003   379.02688   399.91161    -0.00059    -0.00001    -0.00004
  E(xc)    -201.27796  -201.25298  -201.24180    -0.00002    -0.00000    -0.00000
  Local     129.56175   123.27268    77.98425     0.00151     0.00004     0.00013
  n-local    -4.90888    -4.56402    -5.04676    -0.00004     0.00000    -0.00000
  augment   247.45532   247.51567   247.63334     0.00018     0.00000     0.00000
  Kinetic   327.14706   326.07148   326.41153     0.00003    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.36794     1.80274     1.79731    -0.00007     0.00000    -0.00000
  in kB      83.80117    63.79894    63.60654    -0.00254     0.00011    -0.00007
  external pressure =       70.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       45.27
      direct lattice vectors                 reciprocal lattice vectors
     3.158100000  0.000000000  0.000000000     0.316646085  0.180987545  0.000000000
    -1.579050000  2.762621038  0.000000000     0.000000000  0.361975090  0.000000000
     0.000000000  0.000000000  5.189000000     0.000000000  0.000000000  0.192715359

  length of vectors
     3.158100000  3.182054981  5.189000000     0.364720762  0.361975090  0.192715359


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.339E-03 -.260E+01 0.516E+01   -.314E-03 0.234E+01 -.502E+01   -.272E-04 0.232E+00 -.129E+00   0.218E-06 0.218E-02 -.737E-03
   -.400E-03 0.260E+01 0.516E+01   0.373E-03 -.234E+01 -.502E+01   0.338E-04 -.232E+00 -.129E+00   0.288E-06 -.218E-02 -.752E-03
   -.250E-03 0.182E+01 -.467E+01   0.272E-03 -.192E+01 0.502E+01   -.152E-04 0.119E+00 -.356E+00   -.246E-05 -.187E-02 0.106E-02
   0.306E-03 -.182E+01 -.467E+01   -.331E-03 0.192E+01 0.502E+01   0.162E-04 -.119E+00 -.356E+00   0.969E-06 0.187E-02 0.106E-02
 -----------------------------------------------------------------------------------------------
   -.494E-05 -.213E-04 0.970E+00   0.652E-14 0.173E-13 0.000E+00   0.769E-05 0.261E-04 -.971E+00   -.987E-06 -.813E-06 0.640E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00414      5.18598        -0.000003     -0.025882      0.010262
     -0.00000      1.83761      2.59148         0.000006      0.025892      0.010245
     -0.00000      1.83692      0.64127         0.000004      0.016296     -0.010254
      0.00000      0.00483      3.23577        -0.000008     -0.016305     -0.010252
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000004     -0.000406


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.26396348 eV

  energy  without entropy=      -24.26396348  energy(sigma->0) =      -24.26396348
 d Force = 0.9689682E-03[-0.496E-03, 0.243E-02]  d Energy = 0.9731566E-03-0.419E-05
 d Force = 0.1253630E+00[ 0.986E-01, 0.152E+00]  d Ewald  = 0.1254029E+00-0.399E-04
 


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


    POTLOK:  cpu time      0.0432: real time      0.0432


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


 Steepest descent step on ions:
 trial-energy change:   -0.000973  1 .order   -0.000969   -0.002434    0.000496
  (g-gl).g = 0.243E-02      g.g   = 0.243E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.243E-02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.83199  (harmonic =   0.83079) maximal distance =0.00401788
 next E    =   -24.264005   (d E  =  -0.00101)


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


      MLFF:  cpu time      0.0008: real time      0.0014
    WAVPRE:  cpu time      0.0119: real time      0.0119
    FEWALD:  cpu time      0.0010: real time      0.0010
    ORTHCH:  cpu time      0.0584: real time      0.0584
     LOOP+:  cpu time      9.4043: real time      9.4102


--------------------------------------- Ionic step        3  -------------------------------------------




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


    POTLOK:  cpu time      0.0376: real time      0.0376
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time      1.0996: real time      1.0998
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0873: real time      0.0874
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2326: real time      1.2329

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.3491081E-05  (-0.1321421E-02)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3883639 magnetization 

 Broyden mixing:
  rms(total) = 0.13625E-02    rms(broyden)= 0.13603E-02
  rms(prec ) = 0.21688E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.29010079
  -Hartree energ DENC   =     -1156.11495803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18689355
  PAW double counting   =      4531.02333083    -5208.63973534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62593699
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26396696 eV

  energy without entropy =      -24.26396696  energy(sigma->0) =      -24.26396696


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




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


    POTLOK:  cpu time      0.0367: real time      0.0372
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.1276: real time      1.1281
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0622: real time      0.0622
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2333: real time      1.2342

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.3797156E-04  (-0.4032145E-04)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3883214 magnetization 

 Broyden mixing:
  rms(total) = 0.66140E-03    rms(broyden)= 0.66110E-03
  rms(prec ) = 0.12230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8534
  0.8534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.29010079
  -Hartree energ DENC   =     -1156.11620046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18694388
  PAW double counting   =      4531.04287617    -5208.66008103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62398252
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26400494 eV

  energy without entropy =      -24.26400494  energy(sigma->0) =      -24.26400494


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




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


    POTLOK:  cpu time      0.0249: real time      0.0249
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      1.0397: real time      1.0398
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0627: real time      0.0627
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1333: real time      1.1334

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) : 0.5050060E-07  (-0.1226885E-05)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3883302 magnetization 

 Broyden mixing:
  rms(total) = 0.37252E-03    rms(broyden)= 0.37247E-03
  rms(prec ) = 0.67152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4763
  1.0382  1.9144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.29010079
  -Hartree energ DENC   =     -1156.11633662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18695199
  PAW double counting   =      4531.04635791    -5208.66319504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62422216
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26400489 eV

  energy without entropy =      -24.26400489  energy(sigma->0) =      -24.26400489


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




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


    POTLOK:  cpu time      0.0249: real time      0.0249
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      0.7798: real time      0.7799
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.8092: real time      0.8093

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.3906416E-06  (-0.1409507E-06)
 number of electron      35.9999999 magnetization 
 augmentation part       17.3883302 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.47248300
  Ewald energy   TEWEN  =     -3183.29010079
  -Hartree energ DENC   =     -1156.11690755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.18698044
  PAW double counting   =      4531.05277917    -5208.66993919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.62335639
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.26400449 eV

  energy without entropy =      -24.26400449  energy(sigma->0) =      -24.26400449


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.3899       2 -63.3899       3 -61.9303       4 -61.9303
 
 
 
 E-fermi :   5.7582     XC(G=0): -11.7175     alpha+bet :-13.5277

 val. band max:        5.4650584782   @ k =   0.0000   0.0000   0.0000
 cond. band min:       7.3861052866   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.9210468085
 Fermi energy:         5.7582393499

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6365      2.00000
      2      -9.6880      2.00000
      3      -8.0304      2.00000
      4      -8.0174      2.00000
      5      -8.0087      2.00000
      6      -7.9541      2.00000
      7      -7.9470      2.00000
      8      -7.7538      2.00000
      9      -7.7533      2.00000
     10      -7.6556      2.00000
     11      -7.6521      2.00000
     12      -6.4336      2.00000
     13      -1.7080      2.00000
     14       4.3530      2.00000
     15       4.4449      2.00000
     16       5.3680      2.00000
     17       5.4022      2.00000
     18       5.4651      2.00000
     19       7.3861      0.00000
     20       9.7678      0.00000
     21      14.6378      0.00000
     22      15.3306      0.00000
     23      15.4578      0.00000
     24      16.1291      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2750      2.00000
      2      -9.6016      2.00000
      3      -7.9861      2.00000
      4      -7.9678      2.00000
      5      -7.9147      2.00000
      6      -7.8785      2.00000
      7      -7.8557      2.00000
      8      -7.7838      2.00000
      9      -7.7486      2.00000
     10      -7.6994      2.00000
     11      -7.6454      2.00000
     12      -6.1702      2.00000
     13      -1.1524      2.00000
     14       2.1990      2.00000
     15       3.2556      2.00000
     16       3.6795      2.00000
     17       4.9551      2.00000
     18       5.0680      2.00000
     19       9.2534      0.00000
     20      11.2736      0.00000
     21      13.2730      0.00000
     22      14.2231      0.00000
     23      15.7072      0.00000
     24      16.0780      0.00000

 k-point     3 :       0.2000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2750      2.00000
      2      -9.6016      2.00000
      3      -7.9861      2.00000
      4      -7.9678      2.00000
      5      -7.9147      2.00000
      6      -7.8785      2.00000
      7      -7.8557      2.00000
      8      -7.7838      2.00000
      9      -7.7486      2.00000
     10      -7.6994      2.00000
     11      -7.6454      2.00000
     12      -6.1702      2.00000
     13      -1.1524      2.00000
     14       2.1990      2.00000
     15       3.2556      2.00000
     16       3.6795      2.00000
     17       4.9551      2.00000
     18       5.0680      2.00000
     19       9.2534      0.00000
     20      11.2736      0.00000
     21      13.2730      0.00000
     22      14.2231      0.00000
     23      15.7071      0.00000
     24      16.0780      0.00000

 k-point     4 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7632      2.00000
      2      -9.5179      2.00000
      3      -7.9604      2.00000
      4      -7.9384      2.00000
      5      -7.8467      2.00000
      6      -7.7944      2.00000
      7      -7.7651      2.00000
      8      -7.7527      2.00000
      9      -7.6788      2.00000
     10      -7.6301      2.00000
     11      -6.9606      2.00000
     12      -5.8287      2.00000
     13      -0.7908      2.00000
     14       0.3862      2.00000
     15       1.0280      2.00000
     16       2.7722      2.00000
     17       3.6517      2.00000
     18       4.4886      2.00000
     19      10.4644      0.00000
     20      11.0419      0.00000
     21      11.7024      0.00000
     22      13.9952      0.00000
     23      15.8065      0.00000
     24      15.9126      0.00000

 k-point     5 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.7632      2.00000
      2      -9.5179      2.00000
      3      -7.9604      2.00000
      4      -7.9384      2.00000
      5      -7.8467      2.00000
      6      -7.7944      2.00000
      7      -7.7651      2.00000
      8      -7.7527      2.00000
      9      -7.6788      2.00000
     10      -7.6301      2.00000
     11      -6.9606      2.00000
     12      -5.8287      2.00000
     13      -0.7908      2.00000
     14       0.3862      2.00000
     15       1.0280      2.00000
     16       2.7722      2.00000
     17       3.6517      2.00000
     18       4.4886      2.00000
     19      10.4644      0.00000
     20      11.0419      0.00000
     21      11.7024      0.00000
     22      13.9952      0.00000
     23      15.8065      0.00000
     24      15.9126      0.00000

 k-point     6 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2797      2.00000
      2      -9.6029      2.00000
      3      -7.9908      2.00000
      4      -7.9631      2.00000
      5      -7.9129      2.00000
      6      -7.8758      2.00000
      7      -7.8623      2.00000
      8      -7.7830      2.00000
      9      -7.7482      2.00000
     10      -7.6987      2.00000
     11      -7.6479      2.00000
     12      -6.1776      2.00000
     13      -1.1634      2.00000
     14       2.1259      2.00000
     15       3.2091      2.00000
     16       3.7662      2.00000
     17       4.9425      2.00000
     18       5.1305      2.00000
     19       9.2612      0.00000
     20      11.3597      0.00000
     21      13.2322      0.00000
     22      14.2265      0.00000
     23      15.7133      0.00000
     24      16.1786      0.00000

 k-point     7 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8476      2.00000
      2      -9.5309      2.00000
      3      -7.9738      2.00000
      4      -7.9134      2.00000
      5      -7.8471      2.00000
      6      -7.8165      2.00000
      7      -7.7995      2.00000
      8      -7.7422      2.00000
      9      -7.7062      2.00000
     10      -7.6689      2.00000
     11      -7.2664      2.00000
     12      -5.8139      2.00000
     13      -0.4374      2.00000
     14       1.0213      2.00000
     15       1.0592      2.00000
     16       2.3957      2.00000
     17       3.9722      2.00000
     18       4.1330      2.00000
     19      11.0969      0.00000
     20      11.9682      0.00000
     21      12.9673      0.00000
     22      13.1436      0.00000
     23      15.1843      0.00000
     24      15.8749      0.00000

 k-point     8 :       0.2000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.8476      2.00000
      2      -9.5309      2.00000
      3      -7.9738      2.00000
      4      -7.9134      2.00000
      5      -7.8471      2.00000
      6      -7.8165      2.00000
      7      -7.7995      2.00000
      8      -7.7422      2.00000
      9      -7.7062      2.00000
     10      -7.6689      2.00000
     11      -7.2664      2.00000
     12      -5.8139      2.00000
     13      -0.4374      2.00000
     14       1.0212      2.00000
     15       1.0592      2.00000
     16       2.3957      2.00000
     17       3.9722      2.00000
     18       4.1330      2.00000
     19      11.0969      0.00000
     20      11.9682      0.00000
     21      12.9673      0.00000
     22      13.1436      0.00000
     23      15.1843      0.00000
     24      15.8749      0.00000

 k-point     9 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6236      2.00000
      2      -9.5188      2.00000
      3      -8.0000      2.00000
      4      -7.8795      2.00000
      5      -7.7949      2.00000
      6      -7.7922      2.00000
      7      -7.7626      2.00000
      8      -7.7552      2.00000
      9      -7.6943      2.00000
     10      -7.6600      2.00000
     11      -6.2911      2.00000
     12      -5.8687      2.00000
     13      -0.6529      2.00000
     14       0.2245      2.00000
     15       0.9461      2.00000
     16       1.8531      2.00000
     17       2.9504      2.00000
     18       3.2450      2.00000
     19      10.8719      0.00000
     20      12.3659      0.00000
     21      12.5459      0.00000
     22      13.8821      0.00000
     23      15.1082      0.00000
     24      15.6119      0.00000

 k-point    10 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.6236      2.00000
      2      -9.5188      2.00000
      3      -8.0000      2.00000
      4      -7.8795      2.00000
      5      -7.7949      2.00000
      6      -7.7922      2.00000
      7      -7.7626      2.00000
      8      -7.7552      2.00000
      9      -7.6943      2.00000
     10      -7.6600      2.00000
     11      -6.2911      2.00000
     12      -5.8687      2.00000
     13      -0.6529      2.00000
     14       0.2245      2.00000
     15       0.9461      2.00000
     16       1.8531      2.00000
     17       2.9504      2.00000
     18       3.2450      2.00000
     19      10.8719      0.00000
     20      12.3659      0.00000
     21      12.5459      0.00000
     22      13.8821      0.00000
     23      15.1082      0.00000
     24      15.6119      0.00000

 k-point    11 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8419      2.00000
      2      -9.5293      2.00000
      3      -7.9755      2.00000
      4      -7.9102      2.00000
      5      -7.8487      2.00000
      6      -7.8190      2.00000
      7      -7.8030      2.00000
      8      -7.7438      2.00000
      9      -7.7033      2.00000
     10      -7.6677      2.00000
     11      -7.2484      2.00000
     12      -5.8003      2.00000
     13      -0.4092      2.00000
     14       1.0353      2.00000
     15       1.0471      2.00000
     16       2.3908      2.00000
     17       3.9496      2.00000
     18       4.1431      2.00000
     19      11.0878      0.00000
     20      11.9637      0.00000
     21      12.9263      0.00000
     22      12.9942      0.00000
     23      15.1741      0.00000
     24      15.7361      0.00000

 k-point    12 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.7681      2.00000
      2      -9.5194      2.00000
      3      -7.9631      2.00000
      4      -7.9343      2.00000
      5      -7.8433      2.00000
      6      -7.7941      2.00000
      7      -7.7659      2.00000
      8      -7.7502      2.00000
      9      -7.6814      2.00000
     10      -7.6331      2.00000
     11      -6.9860      2.00000
     12      -5.8577      2.00000
     13      -0.8508      2.00000
     14       0.3620      2.00000
     15       0.9803      2.00000
     16       2.8825      2.00000
     17       3.6182      2.00000
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     21      11.7054      0.00000
     22      13.9440      0.00000
     23      15.7627      0.00000
     24      16.0683      0.00000

 k-point    13 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.6250      2.00000
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     10      -7.6627      2.00000
     11      -6.3158      2.00000
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     20      12.4376      0.00000
     21      12.7316      0.00000
     22      13.8035      0.00000
     23      15.1965      0.00000
     24      15.5626      0.00000

 k-point    14 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.5202      2.00000
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     10      -7.6618      2.00000
     11      -7.6588      2.00000
     12      -6.8174      2.00000
     13      -0.9947      2.00000
     14       4.2896      2.00000
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     18       5.3635      2.00000
     19       8.2736      0.00000
     20       9.8389      0.00000
     21      14.3707      0.00000
     22      15.2886      0.00000
     23      15.3832      0.00000
     24      15.5065      0.00000

 k-point    15 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.1812      2.00000
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     10      -7.6881      2.00000
     11      -7.6540      2.00000
     12      -6.5120      2.00000
     13      -0.5846      2.00000
     14       2.3544      2.00000
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     20      11.3373      0.00000
     21      13.1229      0.00000
     22      13.9466      0.00000
     23      15.4505      0.00000
     24      16.1735      0.00000

 k-point    16 :      -0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.1812      2.00000
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     10      -7.6881      2.00000
     11      -7.6540      2.00000
     12      -6.5120      2.00000
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     14       2.3544      2.00000
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     16       3.7991      2.00000
     17       4.7500      2.00000
     18       4.9199      2.00000
     19       9.5155      0.00000
     20      11.3373      0.00000
     21      13.1229      0.00000
     22      13.9466      0.00000
     23      15.4505      0.00000
     24      16.1735      0.00000

 k-point    17 :       0.2000   -0.2000   -0.2000
  band No.  band energies     occupation 
      1     -10.1812      2.00000
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     10      -7.6881      2.00000
     11      -7.6540      2.00000
     12      -6.5120      2.00000
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     14       2.3544      2.00000
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     16       3.7991      2.00000
     17       4.7500      2.00000
     18       4.9199      2.00000
     19       9.5155      0.00000
     20      11.3373      0.00000
     21      13.1229      0.00000
     22      13.9466      0.00000
     23      15.4505      0.00000
     24      16.1735      0.00000

 k-point    18 :      -0.2000    0.2000   -0.2000
  band No.  band energies     occupation 
      1     -10.1812      2.00000
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     10      -7.6881      2.00000
     11      -7.6540      2.00000
     12      -6.5120      2.00000
     13      -0.5846      2.00000
     14       2.3544      2.00000
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     16       3.7991      2.00000
     17       4.7500      2.00000
     18       4.9199      2.00000
     19       9.5155      0.00000
     20      11.3373      0.00000
     21      13.1229      0.00000
     22      13.9466      0.00000
     23      15.4505      0.00000
     24      16.1735      0.00000

 k-point    19 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -9.7198      2.00000
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     10      -7.6388      2.00000
     11      -6.8956      2.00000
     12      -5.9864      2.00000
     13      -0.9704      2.00000
     14       0.1806      2.00000
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     16       2.9152      2.00000
     17       3.9096      2.00000
     18       4.2969      2.00000
     19       9.9270      0.00000
     20      10.8031      0.00000
     21      12.6134      0.00000
     22      13.5729      0.00000
     23      15.7051      0.00000
     24      16.2386      0.00000

 k-point    20 :      -0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -9.7198      2.00000
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     10      -7.6388      2.00000
     11      -6.8956      2.00000
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     14       0.1806      2.00000
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     17       3.9096      2.00000
     18       4.2969      2.00000
     19       9.9270      0.00000
     20      10.8031      0.00000
     21      12.6134      0.00000
     22      13.5729      0.00000
     23      15.7051      0.00000
     24      16.2386      0.00000

 k-point    21 :       0.4000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.7198      2.00000
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     10      -7.6388      2.00000
     11      -6.8956      2.00000
     12      -5.9864      2.00000
     13      -0.9704      2.00000
     14       0.1806      2.00000
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     17       3.9096      2.00000
     18       4.2969      2.00000
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     20      10.8031      0.00000
     21      12.6134      0.00000
     22      13.5729      0.00000
     23      15.7051      0.00000
     24      16.2386      0.00000

 k-point    22 :      -0.4000    0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.7198      2.00000
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     10      -7.6388      2.00000
     11      -6.8956      2.00000
     12      -5.9864      2.00000
     13      -0.9704      2.00000
     14       0.1806      2.00000
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     17       3.9096      2.00000
     18       4.2969      2.00000
     19       9.9270      0.00000
     20      10.8031      0.00000
     21      12.6134      0.00000
     22      13.5729      0.00000
     23      15.7051      0.00000
     24      16.2386      0.00000

 k-point    23 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -10.1857      2.00000
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     10      -7.6910      2.00000
     11      -7.6562      2.00000
     12      -6.5194      2.00000
     13      -0.5982      2.00000
     14       2.2919      2.00000
     15       2.8336      2.00000
     16       3.8842      2.00000
     17       4.7371      2.00000
     18       4.9854      2.00000
     19       9.5229      0.00000
     20      11.4129      0.00000
     21      13.1067      0.00000
     22      13.9379      0.00000
     23      15.4420      0.00000
     24      16.3101      0.00000

 k-point    24 :       0.0000   -0.2000    0.2000
  band No.  band energies     occupation 
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     10      -7.6910      2.00000
     11      -7.6562      2.00000
     12      -6.5194      2.00000
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     14       2.2919      2.00000
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     16       3.8842      2.00000
     17       4.7371      2.00000
     18       4.9854      2.00000
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     20      11.4129      0.00000
     21      13.1067      0.00000
     22      13.9379      0.00000
     23      15.4420      0.00000
     24      16.2885      0.00000

 k-point    25 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.7938      2.00000
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     10      -7.6821      2.00000
     11      -7.1930      2.00000
     12      -6.0466      2.00000
     13      -0.4250      2.00000
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     19      10.8867      0.00000
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     21      13.1221      0.00000
     22      13.2653      0.00000
     23      15.0161      0.00000
     24      15.3214      0.00000

 k-point    26 :      -0.2000   -0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.7938      2.00000
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     10      -7.6821      2.00000
     11      -7.1930      2.00000
     12      -6.0466      2.00000
     13      -0.4250      2.00000
     14       0.8599      2.00000
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     19      10.8867      0.00000
     20      11.8916      0.00000
     21      13.1221      0.00000
     22      13.2653      0.00000
     23      15.0161      0.00000
     24      15.3214      0.00000

 k-point    27 :       0.2000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.7938      2.00000
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     10      -7.6821      2.00000
     11      -7.1930      2.00000
     12      -6.0466      2.00000
     13      -0.4250      2.00000
     14       0.8598      2.00000
     15       1.6293      2.00000
     16       2.3467      2.00000
     17       3.7352      2.00000
     18       4.2930      2.00000
     19      10.8867      0.00000
     20      11.8916      0.00000
     21      13.1221      0.00000
     22      13.2653      0.00000
     23      15.0161      0.00000
     24      15.3214      0.00000

 k-point    28 :      -0.2000    0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.7938      2.00000
      2      -9.5380      2.00000
      3      -7.9561      2.00000
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      9      -7.6888      2.00000
     10      -7.6821      2.00000
     11      -7.1930      2.00000
     12      -6.0466      2.00000
     13      -0.4250      2.00000
     14       0.8598      2.00000
     15       1.6293      2.00000
     16       2.3467      2.00000
     17       3.7352      2.00000
     18       4.2930      2.00000
     19      10.8867      0.00000
     20      11.8916      0.00000
     21      13.1221      0.00000
     22      13.2653      0.00000
     23      15.0161      0.00000
     24      15.3214      0.00000

 k-point    29 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.5974      2.00000
      2      -9.5127      2.00000
      3      -7.9762      2.00000
      4      -7.8979      2.00000
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      8      -7.7184      2.00000
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     10      -7.6767      2.00000
     11      -6.2571      2.00000
     12      -5.9101      2.00000
     13      -0.8607      2.00000
     14      -0.1671      2.00000
     15       1.0724      2.00000
     16       2.4637      2.00000
     17       2.8891      2.00000
     18       3.4666      2.00000
     19      10.8593      0.00000
     20      12.4849      0.00000
     21      12.5651      0.00000
     22      13.3952      0.00000
     23      14.8526      0.00000
     24      15.2673      0.00000

 k-point    30 :      -0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.5974      2.00000
      2      -9.5127      2.00000
      3      -7.9762      2.00000
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      8      -7.7184      2.00000
      9      -7.6924      2.00000
     10      -7.6767      2.00000
     11      -6.2571      2.00000
     12      -5.9101      2.00000
     13      -0.8607      2.00000
     14      -0.1671      2.00000
     15       1.0724      2.00000
     16       2.4637      2.00000
     17       2.8891      2.00000
     18       3.4666      2.00000
     19      10.8593      0.00000
     20      12.4849      0.00000
     21      12.5651      0.00000
     22      13.3952      0.00000
     23      14.8526      0.00000
     24      15.2673      0.00000

 k-point    31 :       0.4000    0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.5974      2.00000
      2      -9.5127      2.00000
      3      -7.9762      2.00000
      4      -7.8979      2.00000
      5      -7.8427      2.00000
      6      -7.7812      2.00000
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      8      -7.7184      2.00000
      9      -7.6924      2.00000
     10      -7.6767      2.00000
     11      -6.2571      2.00000
     12      -5.9101      2.00000
     13      -0.8607      2.00000
     14      -0.1671      2.00000
     15       1.0724      2.00000
     16       2.4637      2.00000
     17       2.8891      2.00000
     18       3.4666      2.00000
     19      10.8593      0.00000
     20      12.4849      0.00000
     21      12.5651      0.00000
     22      13.3952      0.00000
     23      14.8526      0.00000
     24      15.2673      0.00000

 k-point    32 :      -0.4000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1      -9.5974      2.00000
      2      -9.5127      2.00000
      3      -7.9762      2.00000
      4      -7.8979      2.00000
      5      -7.8427      2.00000
      6      -7.7812      2.00000
      7      -7.7750      2.00000
      8      -7.7184      2.00000
      9      -7.6924      2.00000
     10      -7.6767      2.00000
     11      -6.2571      2.00000
     12      -5.9101      2.00000
     13      -0.8607      2.00000
     14      -0.1671      2.00000
     15       1.0724      2.00000
     16       2.4637      2.00000
     17       2.8891      2.00000
     18       3.4666      2.00000
     19      10.8593      0.00000
     20      12.4849      0.00000
     21      12.5651      0.00000
     22      13.3952      0.00000
     23      14.8526      0.00000
     24      15.2673      0.00000

 k-point    33 :      -0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.7886      2.00000
      2      -9.5361      2.00000
      3      -7.9574      2.00000
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      5      -7.8602      2.00000
      6      -7.8463      2.00000
      7      -7.7692      2.00000
      8      -7.7673      2.00000
      9      -7.6860      2.00000
     10      -7.6807      2.00000
     11      -7.1751      2.00000
     12      -6.0319      2.00000
     13      -0.4007      2.00000
     14       0.8626      2.00000
     15       1.6392      2.00000
     16       2.3341      2.00000
     17       3.7132      2.00000
     18       4.3012      2.00000
     19      10.8719      0.00000
     20      11.8736      0.00000
     21      13.0890      0.00000
     22      13.1288      0.00000
     23      15.0211      0.00000
     24      15.3011      0.00000

 k-point    34 :       0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.7886      2.00000
      2      -9.5361      2.00000
      3      -7.9574      2.00000
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      8      -7.7673      2.00000
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     10      -7.6807      2.00000
     11      -7.1751      2.00000
     12      -6.0319      2.00000
     13      -0.4007      2.00000
     14       0.8626      2.00000
     15       1.6392      2.00000
     16       2.3341      2.00000
     17       3.7132      2.00000
     18       4.3012      2.00000
     19      10.8719      0.00000
     20      11.8736      0.00000
     21      13.0890      0.00000
     22      13.1288      0.00000
     23      15.0211      0.00000
     24      15.3011      0.00000

 k-point    35 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -9.7243      2.00000
      2      -9.5234      2.00000
      3      -7.9712      2.00000
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      8      -7.7184      2.00000
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     10      -7.6417      2.00000
     11      -6.9220      2.00000
     12      -6.0151      2.00000
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     22      13.5588      0.00000
     23      15.6491      0.00000
     24      16.3924      0.00000

 k-point    36 :       0.0000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -9.7243      2.00000
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     11      -6.9220      2.00000
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     22      13.5588      0.00000
     23      15.6491      0.00000
     24      16.3924      0.00000

 k-point    37 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -9.5987      2.00000
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     11      -6.2813      2.00000
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     20      12.6165      0.00000
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     22      13.3848      0.00000
     23      14.9253      0.00000
     24      15.2174      0.00000

 k-point    38 :      -0.2000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -9.5987      2.00000
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     10      -7.6803      2.00000
     11      -6.2813      2.00000
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     18       3.4599      2.00000
     19      10.8811      0.00000
     20      12.6165      0.00000
     21      12.6179      0.00000
     22      13.3848      0.00000
     23      14.9253      0.00000
     24      15.2174      0.00000

 k-point    39 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -10.2273      2.00000
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     11      -7.6793      2.00000
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     13       0.6091      2.00000
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     21      13.9309      0.00000
     22      14.1646      0.00000
     23      15.6307      0.00000
     24      15.7433      0.00000

 k-point    40 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -9.9570      2.00000
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     10      -7.6780      2.00000
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     20      11.1201      0.00000
     21      12.9208      0.00000
     22      13.4217      0.00000
     23      15.2945      0.00000
     24      15.8901      0.00000

 k-point    41 :      -0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -9.9570      2.00000
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     10      -7.6780      2.00000
     11      -7.5295      2.00000
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     19      10.2713      0.00000
     20      11.1201      0.00000
     21      12.9208      0.00000
     22      13.4217      0.00000
     23      15.2945      0.00000
     24      15.8901      0.00000

 k-point    42 :       0.2000   -0.2000   -0.4000
  band No.  band energies     occupation 
      1      -9.9570      2.00000
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     10      -7.6780      2.00000
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     19      10.2713      0.00000
     20      11.1201      0.00000
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     22      13.4217      0.00000
     23      15.2945      0.00000
     24      15.8901      0.00000

 k-point    43 :      -0.2000    0.2000   -0.4000
  band No.  band energies     occupation 
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     22      13.4217      0.00000
     23      15.2945      0.00000
     24      15.8901      0.00000

 k-point    44 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
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     11      -6.6881      2.00000
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     20      10.4090      0.00000
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     22      13.4730      0.00000
     23      15.4884      0.00000
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 k-point    45 :      -0.4000    0.0000    0.4000
  band No.  band energies     occupation 
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     11      -6.6881      2.00000
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     20      10.4090      0.00000
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     22      13.4730      0.00000
     23      15.4884      0.00000
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 k-point    46 :       0.4000   -0.4000   -0.4000
  band No.  band energies     occupation 
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     11      -6.6881      2.00000
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     20      10.4090      0.00000
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     22      13.4730      0.00000
     23      15.4884      0.00000
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 k-point    47 :      -0.4000    0.4000   -0.4000
  band No.  band energies     occupation 
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     11      -6.6881      2.00000
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     20      10.4090      0.00000
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     22      13.4730      0.00000
     23      15.4884      0.00000
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 k-point    48 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
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     22      13.4197      0.00000
     23      15.2707      0.00000
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 k-point    49 :       0.0000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.9605      2.00000
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     22      13.4197      0.00000
     23      15.2707      0.00000
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 k-point    50 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
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     11      -6.9523      2.00000
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     22      13.4103      0.00000
     23      14.7707      0.00000
     24      14.8534      0.00000

 k-point    51 :      -0.2000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6752      2.00000
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     10      -7.6754      2.00000
     11      -6.9523      2.00000
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     13      -0.1738      2.00000
     14       0.3330      2.00000
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     19      10.8967      0.00000
     20      11.4715      0.00000
     21      13.3369      0.00000
     22      13.4103      0.00000
     23      14.7707      0.00000
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 k-point    52 :       0.2000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6752      2.00000
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     10      -7.6754      2.00000
     11      -6.9523      2.00000
     12      -6.5306      2.00000
     13      -0.1738      2.00000
     14       0.3330      2.00000
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     17       3.2378      2.00000
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     19      10.8967      0.00000
     20      11.4715      0.00000
     21      13.3369      0.00000
     22      13.4103      0.00000
     23      14.7707      0.00000
     24      14.8534      0.00000

 k-point    53 :      -0.2000    0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.6752      2.00000
      2      -9.5779      2.00000
      3      -7.9280      2.00000
      4      -7.9181      2.00000
      5      -7.8859      2.00000
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      8      -7.7754      2.00000
      9      -7.6803      2.00000
     10      -7.6754      2.00000
     11      -6.9523      2.00000
     12      -6.5306      2.00000
     13      -0.1738      2.00000
     14       0.3330      2.00000
     15       2.6023      2.00000
     16       2.8365      2.00000
     17       3.2378      2.00000
     18       4.0185      2.00000
     19      10.8967      0.00000
     20      11.4715      0.00000
     21      13.3369      0.00000
     22      13.4103      0.00000
     23      14.7707      0.00000
     24      14.8534      0.00000

 k-point    54 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.5444      2.00000
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      3      -7.9307      2.00000
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     10      -7.6828      2.00000
     11      -6.1588      2.00000
     12      -6.0230      2.00000
     13      -1.0085      2.00000
     14      -0.7470      2.00000
     15       1.5372      2.00000
     16       2.2264      2.00000
     17       3.4929      2.00000
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     19      10.8223      0.00000
     20      11.5552      0.00000
     21      13.3052      0.00000
     22      13.3520      0.00000
     23      14.3643      0.00000
     24      14.6945      0.00000

 k-point    55 :      -0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.5444      2.00000
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      3      -7.9307      2.00000
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      9      -7.6865      2.00000
     10      -7.6828      2.00000
     11      -6.1588      2.00000
     12      -6.0230      2.00000
     13      -1.0085      2.00000
     14      -0.7470      2.00000
     15       1.5372      2.00000
     16       2.2264      2.00000
     17       3.4929      2.00000
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     19      10.8223      0.00000
     20      11.5552      0.00000
     21      13.3052      0.00000
     22      13.3520      0.00000
     23      14.3643      0.00000
     24      14.6945      0.00000

 k-point    56 :       0.4000    0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.5444      2.00000
      2      -9.5121      2.00000
      3      -7.9307      2.00000
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      8      -7.7258      2.00000
      9      -7.6865      2.00000
     10      -7.6828      2.00000
     11      -6.1588      2.00000
     12      -6.0230      2.00000
     13      -1.0085      2.00000
     14      -0.7470      2.00000
     15       1.5372      2.00000
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     18       3.9374      2.00000
     19      10.8223      0.00000
     20      11.5552      0.00000
     21      13.3052      0.00000
     22      13.3520      0.00000
     23      14.3643      0.00000
     24      14.6945      0.00000

 k-point    57 :      -0.4000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1      -9.5444      2.00000
      2      -9.5121      2.00000
      3      -7.9307      2.00000
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      7      -7.7472      2.00000
      8      -7.7258      2.00000
      9      -7.6865      2.00000
     10      -7.6828      2.00000
     11      -6.1588      2.00000
     12      -6.0230      2.00000
     13      -1.0085      2.00000
     14      -0.7470      2.00000
     15       1.5372      2.00000
     16       2.2264      2.00000
     17       3.4929      2.00000
     18       3.9374      2.00000
     19      10.8223      0.00000
     20      11.5552      0.00000
     21      13.3052      0.00000
     22      13.3520      0.00000
     23      14.3643      0.00000
     24      14.6945      0.00000

 k-point    58 :      -0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6712      2.00000
      2      -9.5751      2.00000
      3      -7.9272      2.00000
      4      -7.9182      2.00000
      5      -7.8872      2.00000
      6      -7.8668      2.00000
      7      -7.7920      2.00000
      8      -7.7779      2.00000
      9      -7.6783      2.00000
     10      -7.6730      2.00000
     11      -6.9348      2.00000
     12      -6.5140      2.00000
     13      -0.1544      2.00000
     14       0.3467      2.00000
     15       2.5837      2.00000
     16       2.8355      2.00000
     17       3.2247      2.00000
     18       4.0257      2.00000
     19      10.8743      0.00000
     20      11.4423      0.00000
     21      13.2906      0.00000
     22      13.3193      0.00000
     23      14.7883      0.00000
     24      14.8836      0.00000

 k-point    59 :       0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6712      2.00000
      2      -9.5751      2.00000
      3      -7.9272      2.00000
      4      -7.9182      2.00000
      5      -7.8872      2.00000
      6      -7.8668      2.00000
      7      -7.7920      2.00000
      8      -7.7779      2.00000
      9      -7.6783      2.00000
     10      -7.6730      2.00000
     11      -6.9348      2.00000
     12      -6.5140      2.00000
     13      -0.1544      2.00000
     14       0.3467      2.00000
     15       2.5837      2.00000
     16       2.8355      2.00000
     17       3.2247      2.00000
     18       4.0257      2.00000
     19      10.8743      0.00000
     20      11.4423      0.00000
     21      13.2906      0.00000
     22      13.3193      0.00000
     23      14.7883      0.00000
     24      14.8836      0.00000

 k-point    60 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.6289      2.00000
      2      -9.5523      2.00000
      3      -7.9722      2.00000
      4      -7.9361      2.00000
      5      -7.8723      2.00000
      6      -7.8183      2.00000
      7      -7.7584      2.00000
      8      -7.7180      2.00000
      9      -7.6720      2.00000
     10      -7.6585      2.00000
     11      -6.7161      2.00000
     12      -6.3739      2.00000
     13      -0.9747      2.00000
     14      -0.5115      2.00000
     15       2.8017      2.00000
     16       3.4089      2.00000
     17       3.8127      2.00000
     18       3.9245      2.00000
     19       9.7567      0.00000
     20      10.4839      0.00000
     21      13.0553      0.00000
     22      13.5266      0.00000
     23      15.4499      0.00000
     24      15.5702      0.00000

 k-point    61 :       0.0000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.6289      2.00000
      2      -9.5523      2.00000
      3      -7.9722      2.00000
      4      -7.9361      2.00000
      5      -7.8723      2.00000
      6      -7.8183      2.00000
      7      -7.7584      2.00000
      8      -7.7180      2.00000
      9      -7.6720      2.00000
     10      -7.6585      2.00000
     11      -6.7161      2.00000
     12      -6.3739      2.00000
     13      -0.9747      2.00000
     14      -0.5115      2.00000
     15       2.8017      2.00000
     16       3.4089      2.00000
     17       3.8127      2.00000
     18       3.9245      2.00000
     19       9.7567      0.00000
     20      10.4839      0.00000
     21      13.0553      0.00000
     22      13.5266      0.00000
     23      15.4499      0.00000
     24      15.5702      0.00000

 k-point    62 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.5457      2.00000
      2      -9.5135      2.00000
      3      -7.9304      2.00000
      4      -7.9005      2.00000
      5      -7.8940      2.00000
      6      -7.8255      2.00000
      7      -7.7459      2.00000
      8      -7.7250      2.00000
      9      -7.6890      2.00000
     10      -7.6849      2.00000
     11      -6.1813      2.00000
     12      -6.0427      2.00000
     13      -1.0485      2.00000
     14      -0.7822      2.00000
     15       1.5979      2.00000
     16       2.2838      2.00000
     17       3.4862      2.00000
     18       3.9303      2.00000
     19      10.8335      0.00000
     20      11.5642      0.00000
     21      13.3411      0.00000
     22      13.4501      0.00000
     23      14.4317      0.00000
     24      14.6734      0.00000

 k-point    63 :      -0.2000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -9.5457      2.00000
      2      -9.5135      2.00000
      3      -7.9304      2.00000
      4      -7.9005      2.00000
      5      -7.8940      2.00000
      6      -7.8255      2.00000
      7      -7.7459      2.00000
      8      -7.7250      2.00000
      9      -7.6890      2.00000
     10      -7.6849      2.00000
     11      -6.1813      2.00000
     12      -6.0427      2.00000
     13      -1.0485      2.00000
     14      -0.7822      2.00000
     15       1.5979      2.00000
     16       2.2838      2.00000
     17       3.4862      2.00000
     18       3.9303      2.00000
     19      10.8335      0.00000
     20      11.5642      0.00000
     21      13.3411      0.00000
     22      13.4501      0.00000
     23      14.4317      0.00000
     24      14.6734      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
-11.240   0.000   0.000  -0.002   0.000   0.347  -0.000  -0.000
  0.000 -11.242  -0.001  -0.000  -0.000  -0.000   0.349   0.000
  0.000  -0.001 -11.242   0.000   0.002  -0.000   0.000   0.349
 -0.002  -0.000   0.000 -11.245   0.000   0.001   0.000  -0.000
  0.000  -0.000   0.002   0.000 -11.240  -0.000   0.000  -0.001
  0.347  -0.000  -0.000   0.001  -0.000   4.946   0.000   0.000
 -0.000   0.349   0.000   0.000   0.000   0.000   4.944  -0.000
 -0.000   0.000   0.349  -0.000  -0.001   0.000  -0.000   4.945
  0.001   0.000  -0.000   0.351  -0.000  -0.002  -0.000   0.000
 -0.000   0.000  -0.001  -0.000   0.347  -0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.001  -0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
  0.002   0.000   0.000  -0.001  -0.000  -0.001  -0.000  -0.000
  0.000  -0.001   0.000  -0.000   0.002  -0.000   0.002  -0.000
 -0.000  -0.000   0.002   0.000   0.000   0.000  -0.000  -0.003
  0.001  -0.000  -0.000  -0.001   0.000  -0.003   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.014   0.000   0.000  -0.003   0.000   0.037   0.000   0.000  -0.011   0.000  -0.000  -0.000   0.000   0.000  -0.019   0.000
  0.000   2.011   0.000  -0.000  -0.003   0.000   0.028   0.000  -0.000  -0.011   0.000  -0.000   0.013  -0.000   0.000   0.002
  0.000   0.000   2.015  -0.000  -0.000   0.000   0.000   0.043  -0.000   0.000  -0.001  -0.000   0.000  -0.023  -0.000   0.000
 -0.003  -0.000  -0.000   2.011   0.000  -0.011  -0.000  -0.000   0.028   0.000   0.000   0.000   0.000   0.000   0.013   0.000
  0.000  -0.003  -0.000   0.000   2.013   0.000  -0.011   0.000   0.000   0.036   0.000  -0.000  -0.019  -0.000   0.000  -0.003
  0.037   0.000   0.000  -0.011   0.000   0.099   0.000   0.000  -0.037   0.000  -0.000  -0.000   0.000  -0.000  -0.212   0.000
  0.000   0.028   0.000  -0.000  -0.011   0.000   0.069  -0.000  -0.000  -0.036  -0.001  -0.000   0.146  -0.001  -0.000   0.003
  0.000   0.000   0.043  -0.000   0.000   0.000  -0.000   0.122  -0.000   0.000  -0.007  -0.000   0.001  -0.250  -0.000   0.000
 -0.011  -0.000  -0.000   0.028   0.000  -0.037  -0.000  -0.000   0.068   0.000   0.000   0.000  -0.000   0.000   0.145  -0.000
  0.000  -0.011   0.000   0.000   0.036   0.000  -0.036   0.000   0.000   0.096  -0.001  -0.000  -0.206  -0.001   0.000  -0.005
 -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.001  -0.007   0.000  -0.001   1.324   0.041  -0.003  -0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.041   0.002  -0.000   0.000   0.000  -0.000
  0.000   0.013   0.000   0.000  -0.019   0.000   0.146   0.001  -0.000  -0.206  -0.003  -0.000   1.080  -0.003  -0.000   0.024
  0.000  -0.000  -0.023   0.000  -0.000  -0.000  -0.001  -0.250   0.000  -0.001  -0.001   0.000  -0.003   1.056   0.000  -0.000
 -0.019   0.000  -0.000   0.013   0.000  -0.212  -0.000  -0.000   0.145   0.000   0.000   0.000  -0.000   0.000   1.077  -0.000
  0.000   0.002   0.000   0.000  -0.003   0.000   0.003   0.000  -0.000  -0.005  -0.000  -0.000   0.024  -0.000  -0.000   0.001
  0.000  -0.000  -0.003   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000   0.000   0.000  -0.000   0.024   0.000  -0.000
 -0.003   0.000  -0.000   0.002   0.000  -0.005  -0.000  -0.000   0.003   0.000   0.000   0.000  -0.000   0.000   0.024  -0.000


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


    CHARGE:  cpu time      0.0627: real time      0.0627
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0742: real time      0.0742
    STRESS:  cpu time      0.5873: real time      0.5874
    FORCOR:  cpu time      0.0271: real time      0.0271
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0013: real time      0.0013
    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   199.47248   199.47248   199.47248
  Ewald   -1070.41201 -1068.51759 -1044.36175    -0.00095    -0.00002    -0.00007
  Hartree   378.07330   378.61697   399.42637    -0.00050    -0.00001    -0.00003
  E(xc)    -201.27456  -201.25460  -201.24425    -0.00002    -0.00000    -0.00000
  Local     126.85844   124.44808    79.47787     0.00123     0.00003     0.00011
  n-local    -4.84785    -4.58253    -5.08267    -0.00003    -0.00001    -0.00000
  augment   247.44321   247.51972   247.64126     0.00018    -0.00000     0.00000
  Kinetic   327.09638   326.08665   326.44952     0.00003     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.40940     1.78919     1.77883    -0.00007    -0.00001    -0.00000
  in kB      85.26835    63.31946    62.95275    -0.00235    -0.00031    -0.00007
  external pressure =       70.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       45.27
      direct lattice vectors                 reciprocal lattice vectors
     3.158100000  0.000000000  0.000000000     0.316646085  0.180987545  0.000000000
    -1.579050000  2.762621038  0.000000000     0.000000000  0.361975090  0.000000000
     0.000000000  0.000000000  5.189000000     0.000000000  0.000000000  0.192715359

  length of vectors
     3.158100000  3.182054981  5.189000000     0.364720762  0.361975090  0.192715359


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.285E-03 -.303E+01 0.534E+01   -.262E-03 0.275E+01 -.520E+01   -.223E-04 0.270E+00 -.146E+00   0.975E-06 -.156E-02 0.708E-03
   -.334E-03 0.303E+01 0.534E+01   0.312E-03 -.275E+01 -.520E+01   0.268E-04 -.270E+00 -.146E+00   -.137E-05 0.155E-02 0.757E-03
   -.209E-03 0.215E+01 -.483E+01   0.227E-03 -.228E+01 0.520E+01   -.158E-04 0.130E+00 -.363E+00   0.959E-06 0.102E-02 -.578E-03
   0.253E-03 -.215E+01 -.483E+01   -.277E-03 0.228E+01 0.520E+01   0.156E-04 -.130E+00 -.363E+00   0.920E-06 -.102E-02 -.547E-03
 -----------------------------------------------------------------------------------------------
   -.572E-05 0.194E-04 0.102E+01   0.658E-14 0.182E-13 -.142E-13   0.431E-05 0.438E-05 -.102E+01   0.148E-05 -.153E-04 0.340E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00345      5.18649         0.000002     -0.006943     -0.002251
     -0.00000      1.83830      2.59199         0.000003      0.006944     -0.002263
     -0.00000      1.83773      0.64076         0.000003     -0.003616      0.002259
      0.00000      0.00402      3.23526        -0.000008      0.003616      0.002255
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000008     -0.000854


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.26400449 eV

  energy  without entropy=      -24.26400449  energy(sigma->0) =      -24.26400449
 d Force = 0.4124582E-04[-0.786E-06, 0.833E-04]  d Energy = 0.4101781E-04 0.228E-06
 d Force =-0.1731946E-01[-0.181E-01,-0.166E-01]  d Ewald  =-0.1731965E-01 0.185E-06
 


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


    POTLOK:  cpu time      0.0291: real time      0.0291


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      5.2118: real time      5.2144
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    63943. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      21266. kBytes
   fftplans                                :       1680. kBytes
   grid                                    :       3557. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :       7378. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       42.859
                            User time (sec):       42.716
                          System time (sec):        0.143
                         Elapsed time (sec):       43.124
  
                   Maximum memory used (kb):      148716.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        20106
                          Major page faults:            0
                 Voluntary context switches:          171
