 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.25  09:52:55
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = batio3-reference
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   NSW = 0
   IBRION = -1
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 200
   ALGO = Normal
   ISYM = 0
   LCALCPOL = .TRUE.

 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
 POTCAR:    PAW_PBE Ti_pv 07Sep2000               
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
   SHA256 =  db99e82e473f9273fc04f241d4a23dc413358649e2d1724098d22351b75b003b Ba_sv/POTCAR          
   COPYR  = (c) Copyright 06Sep2000 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 =Ba: 5s5p6s                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   700.8560 eV,   51.5115 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ba_sv 06Sep2000                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.400    partial core radius                                                         
   POMASS =  137.327; ZVAL   =   10.000    mass and valenz                                          
   RCORE  =    2.800    outmost cutoff radius                                                       
   RWIGS  =    3.740; RWIGS  =    1.979    wigner-seitz radius (au A)                               
   ENMAX  =  187.181; ENMIN  =  140.386 eV                                                          
   RCLOC  =    2.516    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  351.165                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.865    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.976    radius for radial grids                                                     
   RDEPT  =    2.289    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   13 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -37249.5946   2.0000                                                             
     2  0  0.50     -5887.1925   2.0000                                                             
     2  1  1.50     -5278.3977   6.0000                                                             
     3  0  0.50     -1242.7293   2.0000                                                             
     3  1  1.50     -1047.6609   6.0000                                                             
     3  2  2.50      -764.6158  10.0000                                                             
     4  0  0.50      -243.8228   2.0000                                                             
     4  1  1.50      -180.9218   6.0000                                                             
     4  2  2.50       -89.6477  10.0000                                                             
     5  0  0.50       -33.6549   2.0000                                                             
     6  0  0.50        -3.2247   1.9900                                                             
     5  1  1.50       -18.7193   6.0000                                                             
     5  2  2.50        -2.0115   0.0100                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -33.6549039     23  2.800                                                                 
     0     -3.2246942     23  2.800                                                                 
     1    -18.7193050     23  2.700                                                                 
     1     27.2116520     23  2.700                                                                 
     2     -2.0115002     23  2.700                                                                 
     2      0.3057420     23  2.700                                                                 
  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
  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
    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 Ti_pv 07Sep2000               
   SHA256 =  f757a1b2c6d082f4c628fa3d987464a8763bf92e53844ac0500b0e2ddc9ce5c0 Ti_pv/POTCAR          
   COPYR  = (c) Copyright 07Sep2000 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 =Ti: d3 s1                                                                                
   LEXCH  = PE                                                                                      
   EATOM  =  1042.5995 eV,   76.6289 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ti_pv 07Sep2000                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =   47.880; ZVAL   =   10.000    mass and valenz                                          
   RCORE  =    2.500    outmost cutoff radius                                                       
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)                               
   ENMAX  =  222.335; ENMIN  =  166.751 eV                                                          
   RCLOC  =    1.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  482.848                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.564    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.538    radius for radial grids                                                     
   RDEPT  =    1.952    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    8 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -4865.3608   2.0000                                                             
     2  0  0.50      -533.1368   2.0000                                                             
     2  1  1.50      -440.5031   6.0000                                                             
     3  0  0.50       -59.3186   2.0000                                                             
     3  1  1.50       -35.7012   6.0000                                                             
     3  2  2.50        -1.9157   3.0000                                                             
     4  0  0.50        -3.7291   1.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -35.7012140     23  2.300                                                                 
     1     -1.3605826     23  2.300                                                                 
     2     -1.9156996     23  2.500                                                                 
     2     -0.4063033     23  2.500                                                                 
     0     -3.7290856     23  2.500                                                                 
     0     20.4087390     23  2.500                                                                 
  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=            1  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=            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
    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 O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/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 =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 Ba_sv 06Sep2000               :
 energy of atom  1       EATOM= -700.8560
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW_PBE Ti_pv 07Sep2000               :
 energy of atom  2       EATOM=-1042.5995
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)
 
 
 POSCAR: Ba Ti O
  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-   4 2.80   5 2.80   5 2.80   4 2.80   3 2.85   3 2.85   3 2.85   3 2.85
                             4 2.88   5 2.88   4 2.88   5 2.88   2 3.44   2 3.44   2 3.44   2 3.44
   2  0.500  0.500  0.519-   3 1.81   4 2.01   5 2.01   4 2.01   5 2.01   3 2.21   1 3.44   1 3.44
                             1 3.44   1 3.44   1 3.53   1 3.53   1 3.53   1 3.53
   3  0.500  0.500  0.970-   2 1.81   2 2.21   1 2.85   1 2.85   1 2.85   1 2.85
   4  0.500  0.000  0.486-   2 2.01   2 2.01   1 2.80   1 2.80   1 2.88   1 2.88
   5  0.000  0.500  0.486-   2 2.01   2 2.01   1 2.80   1 2.80   1 2.88   1 2.88
 

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 :      64.9648

  direct lattice vectors                    reciprocal lattice vectors
     4.020000000  0.000000000  0.000000000     0.248756219  0.000000000  0.000000000
     0.000000000  4.020000000  0.000000000     0.000000000  0.248756219  0.000000000
     0.000000000  0.000000000  4.020000000     0.000000000  0.000000000  0.248756219

  length of vectors
     4.020000000  4.020000000  4.020000000     0.248756219  0.248756219  0.248756219

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000113994
     0.500000000  0.500000000  0.518683502
     0.500000000  0.500000000  0.970149254
     0.500000000  0.000000000  0.486487504
     0.000000000  0.500000000  0.486487504

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5

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

 
 
 KPOINTS: Gamma mesh                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    7    7    7

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.035536603  0.000000000  0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  0.035536603  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  0.035536603     0.000000000  0.000000000  0.142857143

  Length of vectors
     0.035536603  0.035536603  0.035536603

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    172 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.000000  0.142857  0.000000      2.000000
  0.000000  0.000000  0.142857      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.000000  0.000000  0.285714      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.000000  0.000000  0.428571      2.000000
  0.142857  0.142857  0.000000      2.000000
  0.000000  0.142857  0.142857      2.000000
  0.142857  0.000000  0.142857      2.000000
 -0.142857  0.142857  0.000000      2.000000
 -0.142857  0.000000  0.142857      2.000000
  0.000000 -0.142857  0.142857      2.000000
  0.285714  0.142857  0.000000      2.000000
  0.000000  0.285714  0.142857      2.000000
  0.142857  0.000000  0.285714      2.000000
 -0.142857  0.285714  0.000000      2.000000
 -0.285714  0.000000  0.142857      2.000000
  0.000000  0.142857  0.285714      2.000000
  0.000000 -0.285714  0.142857      2.000000
 -0.142857  0.000000  0.285714      2.000000
  0.285714  0.000000  0.142857      2.000000
  0.000000 -0.142857  0.285714      2.000000
  0.285714 -0.142857  0.000000      2.000000
  0.142857  0.285714  0.000000      2.000000
  0.428571  0.142857  0.000000      2.000000
  0.000000  0.428571  0.142857      2.000000
  0.142857  0.000000  0.428571      2.000000
 -0.142857  0.428571  0.000000      2.000000
 -0.428571  0.000000  0.142857      2.000000
  0.000000  0.142857  0.428571      2.000000
  0.000000 -0.428571  0.142857      2.000000
 -0.142857  0.000000  0.428571      2.000000
  0.428571  0.000000  0.142857      2.000000
  0.000000 -0.142857  0.428571      2.000000
  0.428571 -0.142857  0.000000      2.000000
  0.142857  0.428571  0.000000      2.000000
  0.285714  0.285714  0.000000      2.000000
  0.000000  0.285714  0.285714      2.000000
  0.285714  0.000000  0.285714      2.000000
 -0.285714  0.285714  0.000000      2.000000
 -0.285714  0.000000  0.285714      2.000000
  0.000000 -0.285714  0.285714      2.000000
  0.428571  0.285714  0.000000      2.000000
  0.000000  0.428571  0.285714      2.000000
  0.285714  0.000000  0.428571      2.000000
 -0.285714  0.428571  0.000000      2.000000
 -0.428571  0.000000  0.285714      2.000000
  0.000000  0.285714  0.428571      2.000000
  0.000000 -0.428571  0.285714      2.000000
 -0.285714  0.000000  0.428571      2.000000
  0.428571  0.000000  0.285714      2.000000
  0.000000 -0.285714  0.428571      2.000000
  0.428571 -0.285714  0.000000      2.000000
  0.285714  0.428571  0.000000      2.000000
  0.428571  0.428571  0.000000      2.000000
  0.000000  0.428571  0.428571      2.000000
  0.428571  0.000000  0.428571      2.000000
 -0.428571  0.428571  0.000000      2.000000
 -0.428571  0.000000  0.428571      2.000000
  0.000000 -0.428571  0.428571      2.000000
  0.142857  0.142857  0.142857      2.000000
 -0.142857  0.142857  0.142857      2.000000
 -0.142857 -0.142857  0.142857      2.000000
  0.142857 -0.142857  0.142857      2.000000
  0.285714  0.142857  0.142857      2.000000
  0.142857  0.285714  0.142857      2.000000
  0.142857  0.142857  0.285714      2.000000
 -0.142857  0.285714  0.142857      2.000000
 -0.285714  0.142857  0.142857      2.000000
 -0.142857  0.142857  0.285714      2.000000
 -0.285714 -0.142857  0.142857      2.000000
 -0.142857 -0.285714  0.142857      2.000000
 -0.142857 -0.142857  0.285714      2.000000
  0.142857 -0.285714  0.142857      2.000000
  0.285714 -0.142857  0.142857      2.000000
  0.142857 -0.142857  0.285714      2.000000
  0.428571  0.142857  0.142857      2.000000
  0.142857  0.428571  0.142857      2.000000
  0.142857  0.142857  0.428571      2.000000
 -0.142857  0.428571  0.142857      2.000000
 -0.428571  0.142857  0.142857      2.000000
 -0.142857  0.142857  0.428571      2.000000
 -0.428571 -0.142857  0.142857      2.000000
 -0.142857 -0.428571  0.142857      2.000000
 -0.142857 -0.142857  0.428571      2.000000
  0.142857 -0.428571  0.142857      2.000000
  0.428571 -0.142857  0.142857      2.000000
  0.142857 -0.142857  0.428571      2.000000
  0.285714  0.285714  0.142857      2.000000
  0.142857  0.285714  0.285714      2.000000
  0.285714  0.142857  0.285714      2.000000
 -0.285714  0.285714  0.142857      2.000000
 -0.285714  0.142857  0.285714      2.000000
 -0.142857  0.285714  0.285714      2.000000
 -0.285714 -0.285714  0.142857      2.000000
 -0.142857 -0.285714  0.285714      2.000000
 -0.285714 -0.142857  0.285714      2.000000
  0.285714 -0.285714  0.142857      2.000000
  0.285714 -0.142857  0.285714      2.000000
  0.142857 -0.285714  0.285714      2.000000
  0.428571  0.285714  0.142857      2.000000
  0.142857  0.428571  0.285714      2.000000
  0.285714  0.142857  0.428571      2.000000
 -0.285714  0.428571  0.142857      2.000000
 -0.428571  0.142857  0.285714      2.000000
 -0.142857  0.285714  0.428571      2.000000
 -0.428571 -0.285714  0.142857      2.000000
 -0.142857 -0.428571  0.285714      2.000000
 -0.285714 -0.142857  0.428571      2.000000
  0.285714 -0.428571  0.142857      2.000000
  0.428571 -0.142857  0.285714      2.000000
  0.142857 -0.285714  0.428571      2.000000
  0.142857 -0.428571 -0.285714      2.000000
  0.285714 -0.142857 -0.428571      2.000000
  0.428571 -0.285714 -0.142857      2.000000
  0.142857  0.285714 -0.428571      2.000000
  0.285714  0.428571 -0.142857      2.000000
  0.428571  0.142857 -0.285714      2.000000
 -0.285714  0.142857 -0.428571      2.000000
 -0.428571  0.285714 -0.142857      2.000000
 -0.142857  0.428571 -0.285714      2.000000
 -0.428571 -0.142857 -0.285714      2.000000
 -0.285714 -0.428571 -0.142857      2.000000
 -0.142857 -0.285714 -0.428571      2.000000
  0.428571  0.428571  0.142857      2.000000
  0.142857  0.428571  0.428571      2.000000
  0.428571  0.142857  0.428571      2.000000
 -0.428571  0.428571  0.142857      2.000000
 -0.428571  0.142857  0.428571      2.000000
 -0.142857  0.428571  0.428571      2.000000
 -0.428571 -0.428571  0.142857      2.000000
 -0.142857 -0.428571  0.428571      2.000000
 -0.428571 -0.142857  0.428571      2.000000
  0.428571 -0.428571  0.142857      2.000000
  0.428571 -0.142857  0.428571      2.000000
  0.142857 -0.428571  0.428571      2.000000
  0.285714  0.285714  0.285714      2.000000
 -0.285714  0.285714  0.285714      2.000000
 -0.285714 -0.285714  0.285714      2.000000
  0.285714 -0.285714  0.285714      2.000000
  0.428571  0.285714  0.285714      2.000000
  0.285714  0.428571  0.285714      2.000000
  0.285714  0.285714  0.428571      2.000000
 -0.285714  0.428571  0.285714      2.000000
 -0.428571  0.285714  0.285714      2.000000
 -0.285714  0.285714  0.428571      2.000000
 -0.428571 -0.285714  0.285714      2.000000
 -0.285714 -0.428571  0.285714      2.000000
 -0.285714 -0.285714  0.428571      2.000000
  0.285714 -0.428571  0.285714      2.000000
  0.428571 -0.285714  0.285714      2.000000
  0.285714 -0.285714  0.428571      2.000000
  0.428571  0.428571  0.285714      2.000000
  0.285714  0.428571  0.428571      2.000000
  0.428571  0.285714  0.428571      2.000000
 -0.428571  0.428571  0.285714      2.000000
 -0.428571  0.285714  0.428571      2.000000
 -0.285714  0.428571  0.428571      2.000000
 -0.428571 -0.428571  0.285714      2.000000
 -0.285714 -0.428571  0.428571      2.000000
 -0.428571 -0.285714  0.428571      2.000000
  0.428571 -0.428571  0.285714      2.000000
  0.428571 -0.285714  0.428571      2.000000
  0.285714 -0.428571  0.428571      2.000000
  0.428571  0.428571  0.428571      2.000000
 -0.428571  0.428571  0.428571      2.000000
 -0.428571 -0.428571  0.428571      2.000000
  0.428571 -0.428571  0.428571      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035537  0.000000  0.000000      2.000000
  0.000000  0.035537  0.000000      2.000000
  0.000000  0.000000  0.035537      2.000000
  0.071073  0.000000  0.000000      2.000000
  0.000000  0.071073  0.000000      2.000000
  0.000000  0.000000  0.071073      2.000000
  0.106610  0.000000  0.000000      2.000000
  0.000000  0.106610  0.000000      2.000000
  0.000000  0.000000  0.106610      2.000000
  0.035537  0.035537  0.000000      2.000000
  0.000000  0.035537  0.035537      2.000000
  0.035537  0.000000  0.035537      2.000000
 -0.035537  0.035537  0.000000      2.000000
 -0.035537  0.000000  0.035537      2.000000
  0.000000 -0.035537  0.035537      2.000000
  0.071073  0.035537  0.000000      2.000000
  0.000000  0.071073  0.035537      2.000000
  0.035537  0.000000  0.071073      2.000000
 -0.035537  0.071073  0.000000      2.000000
 -0.071073  0.000000  0.035537      2.000000
  0.000000  0.035537  0.071073      2.000000
  0.000000 -0.071073  0.035537      2.000000
 -0.035537  0.000000  0.071073      2.000000
  0.071073  0.000000  0.035537      2.000000
  0.000000 -0.035537  0.071073      2.000000
  0.071073 -0.035537  0.000000      2.000000
  0.035537  0.071073  0.000000      2.000000
  0.106610  0.035537  0.000000      2.000000
  0.000000  0.106610  0.035537      2.000000
  0.035537  0.000000  0.106610      2.000000
 -0.035537  0.106610  0.000000      2.000000
 -0.106610  0.000000  0.035537      2.000000
  0.000000  0.035537  0.106610      2.000000
  0.000000 -0.106610  0.035537      2.000000
 -0.035537  0.000000  0.106610      2.000000
  0.106610  0.000000  0.035537      2.000000
  0.000000 -0.035537  0.106610      2.000000
  0.106610 -0.035537  0.000000      2.000000
  0.035537  0.106610  0.000000      2.000000
  0.071073  0.071073  0.000000      2.000000
  0.000000  0.071073  0.071073      2.000000
  0.071073  0.000000  0.071073      2.000000
 -0.071073  0.071073  0.000000      2.000000
 -0.071073  0.000000  0.071073      2.000000
  0.000000 -0.071073  0.071073      2.000000
  0.106610  0.071073  0.000000      2.000000
  0.000000  0.106610  0.071073      2.000000
  0.071073  0.000000  0.106610      2.000000
 -0.071073  0.106610  0.000000      2.000000
 -0.106610  0.000000  0.071073      2.000000
  0.000000  0.071073  0.106610      2.000000
  0.000000 -0.106610  0.071073      2.000000
 -0.071073  0.000000  0.106610      2.000000
  0.106610  0.000000  0.071073      2.000000
  0.000000 -0.071073  0.106610      2.000000
  0.106610 -0.071073  0.000000      2.000000
  0.071073  0.106610  0.000000      2.000000
  0.106610  0.106610  0.000000      2.000000
  0.000000  0.106610  0.106610      2.000000
  0.106610  0.000000  0.106610      2.000000
 -0.106610  0.106610  0.000000      2.000000
 -0.106610  0.000000  0.106610      2.000000
  0.000000 -0.106610  0.106610      2.000000
  0.035537  0.035537  0.035537      2.000000
 -0.035537  0.035537  0.035537      2.000000
 -0.035537 -0.035537  0.035537      2.000000
  0.035537 -0.035537  0.035537      2.000000
  0.071073  0.035537  0.035537      2.000000
  0.035537  0.071073  0.035537      2.000000
  0.035537  0.035537  0.071073      2.000000
 -0.035537  0.071073  0.035537      2.000000
 -0.071073  0.035537  0.035537      2.000000
 -0.035537  0.035537  0.071073      2.000000
 -0.071073 -0.035537  0.035537      2.000000
 -0.035537 -0.071073  0.035537      2.000000
 -0.035537 -0.035537  0.071073      2.000000
  0.035537 -0.071073  0.035537      2.000000
  0.071073 -0.035537  0.035537      2.000000
  0.035537 -0.035537  0.071073      2.000000
  0.106610  0.035537  0.035537      2.000000
  0.035537  0.106610  0.035537      2.000000
  0.035537  0.035537  0.106610      2.000000
 -0.035537  0.106610  0.035537      2.000000
 -0.106610  0.035537  0.035537      2.000000
 -0.035537  0.035537  0.106610      2.000000
 -0.106610 -0.035537  0.035537      2.000000
 -0.035537 -0.106610  0.035537      2.000000
 -0.035537 -0.035537  0.106610      2.000000
  0.035537 -0.106610  0.035537      2.000000
  0.106610 -0.035537  0.035537      2.000000
  0.035537 -0.035537  0.106610      2.000000
  0.071073  0.071073  0.035537      2.000000
  0.035537  0.071073  0.071073      2.000000
  0.071073  0.035537  0.071073      2.000000
 -0.071073  0.071073  0.035537      2.000000
 -0.071073  0.035537  0.071073      2.000000
 -0.035537  0.071073  0.071073      2.000000
 -0.071073 -0.071073  0.035537      2.000000
 -0.035537 -0.071073  0.071073      2.000000
 -0.071073 -0.035537  0.071073      2.000000
  0.071073 -0.071073  0.035537      2.000000
  0.071073 -0.035537  0.071073      2.000000
  0.035537 -0.071073  0.071073      2.000000
  0.106610  0.071073  0.035537      2.000000
  0.035537  0.106610  0.071073      2.000000
  0.071073  0.035537  0.106610      2.000000
 -0.071073  0.106610  0.035537      2.000000
 -0.106610  0.035537  0.071073      2.000000
 -0.035537  0.071073  0.106610      2.000000
 -0.106610 -0.071073  0.035537      2.000000
 -0.035537 -0.106610  0.071073      2.000000
 -0.071073 -0.035537  0.106610      2.000000
  0.071073 -0.106610  0.035537      2.000000
  0.106610 -0.035537  0.071073      2.000000
  0.035537 -0.071073  0.106610      2.000000
  0.035537 -0.106610 -0.071073      2.000000
  0.071073 -0.035537 -0.106610      2.000000
  0.106610 -0.071073 -0.035537      2.000000
  0.035537  0.071073 -0.106610      2.000000
  0.071073  0.106610 -0.035537      2.000000
  0.106610  0.035537 -0.071073      2.000000
 -0.071073  0.035537 -0.106610      2.000000
 -0.106610  0.071073 -0.035537      2.000000
 -0.035537  0.106610 -0.071073      2.000000
 -0.106610 -0.035537 -0.071073      2.000000
 -0.071073 -0.106610 -0.035537      2.000000
 -0.035537 -0.071073 -0.106610      2.000000
  0.106610  0.106610  0.035537      2.000000
  0.035537  0.106610  0.106610      2.000000
  0.106610  0.035537  0.106610      2.000000
 -0.106610  0.106610  0.035537      2.000000
 -0.106610  0.035537  0.106610      2.000000
 -0.035537  0.106610  0.106610      2.000000
 -0.106610 -0.106610  0.035537      2.000000
 -0.035537 -0.106610  0.106610      2.000000
 -0.106610 -0.035537  0.106610      2.000000
  0.106610 -0.106610  0.035537      2.000000
  0.106610 -0.035537  0.106610      2.000000
  0.035537 -0.106610  0.106610      2.000000
  0.071073  0.071073  0.071073      2.000000
 -0.071073  0.071073  0.071073      2.000000
 -0.071073 -0.071073  0.071073      2.000000
  0.071073 -0.071073  0.071073      2.000000
  0.106610  0.071073  0.071073      2.000000
  0.071073  0.106610  0.071073      2.000000
  0.071073  0.071073  0.106610      2.000000
 -0.071073  0.106610  0.071073      2.000000
 -0.106610  0.071073  0.071073      2.000000
 -0.071073  0.071073  0.106610      2.000000
 -0.106610 -0.071073  0.071073      2.000000
 -0.071073 -0.106610  0.071073      2.000000
 -0.071073 -0.071073  0.106610      2.000000
  0.071073 -0.106610  0.071073      2.000000
  0.106610 -0.071073  0.071073      2.000000
  0.071073 -0.071073  0.106610      2.000000
  0.106610  0.106610  0.071073      2.000000
  0.071073  0.106610  0.106610      2.000000
  0.106610  0.071073  0.106610      2.000000
 -0.106610  0.106610  0.071073      2.000000
 -0.106610  0.071073  0.106610      2.000000
 -0.071073  0.106610  0.106610      2.000000
 -0.106610 -0.106610  0.071073      2.000000
 -0.071073 -0.106610  0.106610      2.000000
 -0.106610 -0.071073  0.106610      2.000000
  0.106610 -0.106610  0.071073      2.000000
  0.106610 -0.071073  0.106610      2.000000
  0.071073 -0.106610  0.106610      2.000000
  0.106610  0.106610  0.106610      2.000000
 -0.106610  0.106610  0.106610      2.000000
 -0.106610 -0.106610  0.106610      2.000000
  0.106610 -0.106610  0.106610      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    343 k-points in 1st BZ
 the following    343 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00291545   1 t-inv F
  0.142857  0.000000  0.000000    0.00291545   2 t-inv F
  0.000000  0.142857  0.000000    0.00291545   3 t-inv F
  0.000000  0.000000  0.142857    0.00291545   4 t-inv F
  0.285714  0.000000  0.000000    0.00291545   5 t-inv F
  0.000000  0.285714  0.000000    0.00291545   6 t-inv F
  0.000000  0.000000  0.285714    0.00291545   7 t-inv F
  0.428571  0.000000  0.000000    0.00291545   8 t-inv F
  0.000000  0.428571  0.000000    0.00291545   9 t-inv F
  0.000000  0.000000  0.428571    0.00291545  10 t-inv F
  0.142857  0.142857  0.000000    0.00291545  11 t-inv F
  0.000000  0.142857  0.142857    0.00291545  12 t-inv F
  0.142857  0.000000  0.142857    0.00291545  13 t-inv F
 -0.142857  0.142857  0.000000    0.00291545  14 t-inv F
 -0.142857  0.000000  0.142857    0.00291545  15 t-inv F
  0.000000 -0.142857  0.142857    0.00291545  16 t-inv F
  0.285714  0.142857  0.000000    0.00291545  17 t-inv F
  0.000000  0.285714  0.142857    0.00291545  18 t-inv F
  0.142857  0.000000  0.285714    0.00291545  19 t-inv F
 -0.142857  0.285714  0.000000    0.00291545  20 t-inv F
 -0.285714  0.000000  0.142857    0.00291545  21 t-inv F
  0.000000  0.142857  0.285714    0.00291545  22 t-inv F
  0.000000 -0.285714  0.142857    0.00291545  23 t-inv F
 -0.142857  0.000000  0.285714    0.00291545  24 t-inv F
  0.285714  0.000000  0.142857    0.00291545  25 t-inv F
  0.000000 -0.142857  0.285714    0.00291545  26 t-inv F
  0.285714 -0.142857  0.000000    0.00291545  27 t-inv F
  0.142857  0.285714  0.000000    0.00291545  28 t-inv F
  0.428571  0.142857  0.000000    0.00291545  29 t-inv F
  0.000000  0.428571  0.142857    0.00291545  30 t-inv F
  0.142857  0.000000  0.428571    0.00291545  31 t-inv F
 -0.142857  0.428571  0.000000    0.00291545  32 t-inv F
 -0.428571  0.000000  0.142857    0.00291545  33 t-inv F
  0.000000  0.142857  0.428571    0.00291545  34 t-inv F
  0.000000 -0.428571  0.142857    0.00291545  35 t-inv F
 -0.142857  0.000000  0.428571    0.00291545  36 t-inv F
  0.428571  0.000000  0.142857    0.00291545  37 t-inv F
  0.000000 -0.142857  0.428571    0.00291545  38 t-inv F
  0.428571 -0.142857  0.000000    0.00291545  39 t-inv F
  0.142857  0.428571  0.000000    0.00291545  40 t-inv F
  0.285714  0.285714  0.000000    0.00291545  41 t-inv F
  0.000000  0.285714  0.285714    0.00291545  42 t-inv F
  0.285714  0.000000  0.285714    0.00291545  43 t-inv F
 -0.285714  0.285714  0.000000    0.00291545  44 t-inv F
 -0.285714  0.000000  0.285714    0.00291545  45 t-inv F
  0.000000 -0.285714  0.285714    0.00291545  46 t-inv F
  0.428571  0.285714  0.000000    0.00291545  47 t-inv F
  0.000000  0.428571  0.285714    0.00291545  48 t-inv F
  0.285714  0.000000  0.428571    0.00291545  49 t-inv F
 -0.285714  0.428571  0.000000    0.00291545  50 t-inv F
 -0.428571  0.000000  0.285714    0.00291545  51 t-inv F
  0.000000  0.285714  0.428571    0.00291545  52 t-inv F
  0.000000 -0.428571  0.285714    0.00291545  53 t-inv F
 -0.285714  0.000000  0.428571    0.00291545  54 t-inv F
  0.428571  0.000000  0.285714    0.00291545  55 t-inv F
  0.000000 -0.285714  0.428571    0.00291545  56 t-inv F
  0.428571 -0.285714  0.000000    0.00291545  57 t-inv F
  0.285714  0.428571  0.000000    0.00291545  58 t-inv F
  0.428571  0.428571  0.000000    0.00291545  59 t-inv F
  0.000000  0.428571  0.428571    0.00291545  60 t-inv F
  0.428571  0.000000  0.428571    0.00291545  61 t-inv F
 -0.428571  0.428571  0.000000    0.00291545  62 t-inv F
 -0.428571  0.000000  0.428571    0.00291545  63 t-inv F
  0.000000 -0.428571  0.428571    0.00291545  64 t-inv F
  0.142857  0.142857  0.142857    0.00291545  65 t-inv F
 -0.142857  0.142857  0.142857    0.00291545  66 t-inv F
 -0.142857 -0.142857  0.142857    0.00291545  67 t-inv F
  0.142857 -0.142857  0.142857    0.00291545  68 t-inv F
  0.285714  0.142857  0.142857    0.00291545  69 t-inv F
  0.142857  0.285714  0.142857    0.00291545  70 t-inv F
  0.142857  0.142857  0.285714    0.00291545  71 t-inv F
 -0.142857  0.285714  0.142857    0.00291545  72 t-inv F
 -0.285714  0.142857  0.142857    0.00291545  73 t-inv F
 -0.142857  0.142857  0.285714    0.00291545  74 t-inv F
 -0.285714 -0.142857  0.142857    0.00291545  75 t-inv F
 -0.142857 -0.285714  0.142857    0.00291545  76 t-inv F
 -0.142857 -0.142857  0.285714    0.00291545  77 t-inv F
  0.142857 -0.285714  0.142857    0.00291545  78 t-inv F
  0.285714 -0.142857  0.142857    0.00291545  79 t-inv F
  0.142857 -0.142857  0.285714    0.00291545  80 t-inv F
  0.428571  0.142857  0.142857    0.00291545  81 t-inv F
  0.142857  0.428571  0.142857    0.00291545  82 t-inv F
  0.142857  0.142857  0.428571    0.00291545  83 t-inv F
 -0.142857  0.428571  0.142857    0.00291545  84 t-inv F
 -0.428571  0.142857  0.142857    0.00291545  85 t-inv F
 -0.142857  0.142857  0.428571    0.00291545  86 t-inv F
 -0.428571 -0.142857  0.142857    0.00291545  87 t-inv F
 -0.142857 -0.428571  0.142857    0.00291545  88 t-inv F
 -0.142857 -0.142857  0.428571    0.00291545  89 t-inv F
  0.142857 -0.428571  0.142857    0.00291545  90 t-inv F
  0.428571 -0.142857  0.142857    0.00291545  91 t-inv F
  0.142857 -0.142857  0.428571    0.00291545  92 t-inv F
  0.285714  0.285714  0.142857    0.00291545  93 t-inv F
  0.142857  0.285714  0.285714    0.00291545  94 t-inv F
  0.285714  0.142857  0.285714    0.00291545  95 t-inv F
 -0.285714  0.285714  0.142857    0.00291545  96 t-inv F
 -0.285714  0.142857  0.285714    0.00291545  97 t-inv F
 -0.142857  0.285714  0.285714    0.00291545  98 t-inv F
 -0.285714 -0.285714  0.142857    0.00291545  99 t-inv F
 -0.142857 -0.285714  0.285714    0.00291545 100 t-inv F
 -0.285714 -0.142857  0.285714    0.00291545 101 t-inv F
  0.285714 -0.285714  0.142857    0.00291545 102 t-inv F
  0.285714 -0.142857  0.285714    0.00291545 103 t-inv F
  0.142857 -0.285714  0.285714    0.00291545 104 t-inv F
  0.428571  0.285714  0.142857    0.00291545 105 t-inv F
  0.142857  0.428571  0.285714    0.00291545 106 t-inv F
  0.285714  0.142857  0.428571    0.00291545 107 t-inv F
 -0.285714  0.428571  0.142857    0.00291545 108 t-inv F
 -0.428571  0.142857  0.285714    0.00291545 109 t-inv F
 -0.142857  0.285714  0.428571    0.00291545 110 t-inv F
 -0.428571 -0.285714  0.142857    0.00291545 111 t-inv F
 -0.142857 -0.428571  0.285714    0.00291545 112 t-inv F
 -0.285714 -0.142857  0.428571    0.00291545 113 t-inv F
  0.285714 -0.428571  0.142857    0.00291545 114 t-inv F
  0.428571 -0.142857  0.285714    0.00291545 115 t-inv F
  0.142857 -0.285714  0.428571    0.00291545 116 t-inv F
  0.142857 -0.428571 -0.285714    0.00291545 117 t-inv F
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--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =    172   k-points in BZ     NKDIM =    172   number of bands    NBANDS=     23
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  32768
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  31769
   dimension x,y,z NGX =    32 NGY =   32 NGZ =   32
   dimension x,y,z NGXF=    64 NGYF=   64 NGZF=   64
   support grid    NGXF=    64 NGYF=   64 NGZF=   64
   ions per type =               1   1   3
   NGX,Y,Z   is equivalent  to a cutoff of  13.23, 13.23, 13.23 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.47, 26.47, 26.47 a.u.

 SYSTEM =  batio3-reference                        
 POSCAR =  Ba Ti O                                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.69  7.69  7.69*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   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   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      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=  -0.369E-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 = 137.33 47.88 16.00
  Ionic Valenz
   ZVAL   =  10.00 10.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      38.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.11E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.99        87.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.369126  2.587272 25.504190  1.874505
  Thomas-Fermi vector in A             =   2.495029
 
 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


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands             4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       64.96
      direct lattice vectors                 reciprocal lattice vectors
     4.020000000  0.000000000  0.000000000     0.248756219  0.000000000  0.000000000
     0.000000000  4.020000000  0.000000000     0.000000000  0.248756219  0.000000000
     0.000000000  0.000000000  4.020000000     0.000000000  0.000000000  0.248756219

  length of vectors
     4.020000000  4.020000000  4.020000000     0.248756219  0.248756219  0.248756219


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
   0.03553660  0.00000000  0.00000000       0.006
   0.00000000  0.03553660  0.00000000       0.006
   0.00000000  0.00000000  0.03553660       0.006
   0.07107321  0.00000000  0.00000000       0.006
   0.00000000  0.07107321  0.00000000       0.006
   0.00000000  0.00000000  0.07107321       0.006
   0.10660981  0.00000000  0.00000000       0.006
   0.00000000  0.10660981  0.00000000       0.006
   0.00000000  0.00000000  0.10660981       0.006
   0.03553660  0.03553660  0.00000000       0.006
   0.00000000  0.03553660  0.03553660       0.006
   0.03553660  0.00000000  0.03553660       0.006
  -0.03553660  0.03553660  0.00000000       0.006
  -0.03553660  0.00000000  0.03553660       0.006
   0.00000000 -0.03553660  0.03553660       0.006
   0.07107321  0.03553660  0.00000000       0.006
   0.00000000  0.07107321  0.03553660       0.006
   0.03553660  0.00000000  0.07107321       0.006
  -0.03553660  0.07107321  0.00000000       0.006
  -0.07107321  0.00000000  0.03553660       0.006
   0.00000000  0.03553660  0.07107321       0.006
   0.00000000 -0.07107321  0.03553660       0.006
  -0.03553660  0.00000000  0.07107321       0.006
   0.07107321  0.00000000  0.03553660       0.006
   0.00000000 -0.03553660  0.07107321       0.006
   0.07107321 -0.03553660  0.00000000       0.006
   0.03553660  0.07107321  0.00000000       0.006
   0.10660981  0.03553660  0.00000000       0.006
   0.00000000  0.10660981  0.03553660       0.006
   0.03553660  0.00000000  0.10660981       0.006
  -0.03553660  0.10660981  0.00000000       0.006
  -0.10660981  0.00000000  0.03553660       0.006
   0.00000000  0.03553660  0.10660981       0.006
   0.00000000 -0.10660981  0.03553660       0.006
  -0.03553660  0.00000000  0.10660981       0.006
   0.10660981  0.00000000  0.03553660       0.006
   0.00000000 -0.03553660  0.10660981       0.006
   0.10660981 -0.03553660  0.00000000       0.006
   0.03553660  0.10660981  0.00000000       0.006
   0.07107321  0.07107321  0.00000000       0.006
   0.00000000  0.07107321  0.07107321       0.006
   0.07107321  0.00000000  0.07107321       0.006
  -0.07107321  0.07107321  0.00000000       0.006
  -0.07107321  0.00000000  0.07107321       0.006
   0.00000000 -0.07107321  0.07107321       0.006
   0.10660981  0.07107321  0.00000000       0.006
   0.00000000  0.10660981  0.07107321       0.006
   0.07107321  0.00000000  0.10660981       0.006
  -0.07107321  0.10660981  0.00000000       0.006
  -0.10660981  0.00000000  0.07107321       0.006
   0.00000000  0.07107321  0.10660981       0.006
   0.00000000 -0.10660981  0.07107321       0.006
  -0.07107321  0.00000000  0.10660981       0.006
   0.10660981  0.00000000  0.07107321       0.006
   0.00000000 -0.07107321  0.10660981       0.006
   0.10660981 -0.07107321  0.00000000       0.006
   0.07107321  0.10660981  0.00000000       0.006
   0.10660981  0.10660981  0.00000000       0.006
   0.00000000  0.10660981  0.10660981       0.006
   0.10660981  0.00000000  0.10660981       0.006
  -0.10660981  0.10660981  0.00000000       0.006
  -0.10660981  0.00000000  0.10660981       0.006
   0.00000000 -0.10660981  0.10660981       0.006
   0.03553660  0.03553660  0.03553660       0.006
  -0.03553660  0.03553660  0.03553660       0.006
  -0.03553660 -0.03553660  0.03553660       0.006
   0.03553660 -0.03553660  0.03553660       0.006
   0.07107321  0.03553660  0.03553660       0.006
   0.03553660  0.07107321  0.03553660       0.006
   0.03553660  0.03553660  0.07107321       0.006
  -0.03553660  0.07107321  0.03553660       0.006
  -0.07107321  0.03553660  0.03553660       0.006
  -0.03553660  0.03553660  0.07107321       0.006
  -0.07107321 -0.03553660  0.03553660       0.006
  -0.03553660 -0.07107321  0.03553660       0.006
  -0.03553660 -0.03553660  0.07107321       0.006
   0.03553660 -0.07107321  0.03553660       0.006
   0.07107321 -0.03553660  0.03553660       0.006
   0.03553660 -0.03553660  0.07107321       0.006
   0.10660981  0.03553660  0.03553660       0.006
   0.03553660  0.10660981  0.03553660       0.006
   0.03553660  0.03553660  0.10660981       0.006
  -0.03553660  0.10660981  0.03553660       0.006
  -0.10660981  0.03553660  0.03553660       0.006
  -0.03553660  0.03553660  0.10660981       0.006
  -0.10660981 -0.03553660  0.03553660       0.006
  -0.03553660 -0.10660981  0.03553660       0.006
  -0.03553660 -0.03553660  0.10660981       0.006
   0.03553660 -0.10660981  0.03553660       0.006
   0.10660981 -0.03553660  0.03553660       0.006
   0.03553660 -0.03553660  0.10660981       0.006
   0.07107321  0.07107321  0.03553660       0.006
   0.03553660  0.07107321  0.07107321       0.006
   0.07107321  0.03553660  0.07107321       0.006
  -0.07107321  0.07107321  0.03553660       0.006
  -0.07107321  0.03553660  0.07107321       0.006
  -0.03553660  0.07107321  0.07107321       0.006
  -0.07107321 -0.07107321  0.03553660       0.006
  -0.03553660 -0.07107321  0.07107321       0.006
  -0.07107321 -0.03553660  0.07107321       0.006
   0.07107321 -0.07107321  0.03553660       0.006
   0.07107321 -0.03553660  0.07107321       0.006
   0.03553660 -0.07107321  0.07107321       0.006
   0.10660981  0.07107321  0.03553660       0.006
   0.03553660  0.10660981  0.07107321       0.006
   0.07107321  0.03553660  0.10660981       0.006
  -0.07107321  0.10660981  0.03553660       0.006
  -0.10660981  0.03553660  0.07107321       0.006
  -0.03553660  0.07107321  0.10660981       0.006
  -0.10660981 -0.07107321  0.03553660       0.006
  -0.03553660 -0.10660981  0.07107321       0.006
  -0.07107321 -0.03553660  0.10660981       0.006
   0.07107321 -0.10660981  0.03553660       0.006
   0.10660981 -0.03553660  0.07107321       0.006
   0.03553660 -0.07107321  0.10660981       0.006
   0.03553660 -0.10660981 -0.07107321       0.006
   0.07107321 -0.03553660 -0.10660981       0.006
   0.10660981 -0.07107321 -0.03553660       0.006
   0.03553660  0.07107321 -0.10660981       0.006
   0.07107321  0.10660981 -0.03553660       0.006
   0.10660981  0.03553660 -0.07107321       0.006
  -0.07107321  0.03553660 -0.10660981       0.006
  -0.10660981  0.07107321 -0.03553660       0.006
  -0.03553660  0.10660981 -0.07107321       0.006
  -0.10660981 -0.03553660 -0.07107321       0.006
  -0.07107321 -0.10660981 -0.03553660       0.006
  -0.03553660 -0.07107321 -0.10660981       0.006
   0.10660981  0.10660981  0.03553660       0.006
   0.03553660  0.10660981  0.10660981       0.006
   0.10660981  0.03553660  0.10660981       0.006
  -0.10660981  0.10660981  0.03553660       0.006
  -0.10660981  0.03553660  0.10660981       0.006
  -0.03553660  0.10660981  0.10660981       0.006
  -0.10660981 -0.10660981  0.03553660       0.006
  -0.03553660 -0.10660981  0.10660981       0.006
  -0.10660981 -0.03553660  0.10660981       0.006
   0.10660981 -0.10660981  0.03553660       0.006
   0.10660981 -0.03553660  0.10660981       0.006
   0.03553660 -0.10660981  0.10660981       0.006
   0.07107321  0.07107321  0.07107321       0.006
  -0.07107321  0.07107321  0.07107321       0.006
  -0.07107321 -0.07107321  0.07107321       0.006
   0.07107321 -0.07107321  0.07107321       0.006
   0.10660981  0.07107321  0.07107321       0.006
   0.07107321  0.10660981  0.07107321       0.006
   0.07107321  0.07107321  0.10660981       0.006
  -0.07107321  0.10660981  0.07107321       0.006
  -0.10660981  0.07107321  0.07107321       0.006
  -0.07107321  0.07107321  0.10660981       0.006
  -0.10660981 -0.07107321  0.07107321       0.006
  -0.07107321 -0.10660981  0.07107321       0.006
  -0.07107321 -0.07107321  0.10660981       0.006
   0.07107321 -0.10660981  0.07107321       0.006
   0.10660981 -0.07107321  0.07107321       0.006
   0.07107321 -0.07107321  0.10660981       0.006
   0.10660981  0.10660981  0.07107321       0.006
   0.07107321  0.10660981  0.10660981       0.006
   0.10660981  0.07107321  0.10660981       0.006
  -0.10660981  0.10660981  0.07107321       0.006
  -0.10660981  0.07107321  0.10660981       0.006
  -0.07107321  0.10660981  0.10660981       0.006
  -0.10660981 -0.10660981  0.07107321       0.006
  -0.07107321 -0.10660981  0.10660981       0.006
  -0.10660981 -0.07107321  0.10660981       0.006
   0.10660981 -0.10660981  0.07107321       0.006
   0.10660981 -0.07107321  0.10660981       0.006
   0.07107321 -0.10660981  0.10660981       0.006
   0.10660981  0.10660981  0.10660981       0.006
  -0.10660981  0.10660981  0.10660981       0.006
  -0.10660981 -0.10660981  0.10660981       0.006
   0.10660981 -0.10660981  0.10660981       0.006
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.006
   0.00000000  0.14285714  0.00000000       0.006
   0.00000000  0.00000000  0.14285714       0.006
   0.28571429  0.00000000  0.00000000       0.006
   0.00000000  0.28571429  0.00000000       0.006
   0.00000000  0.00000000  0.28571429       0.006
   0.42857143  0.00000000  0.00000000       0.006
   0.00000000  0.42857143  0.00000000       0.006
   0.00000000  0.00000000  0.42857143       0.006
   0.14285714  0.14285714  0.00000000       0.006
   0.00000000  0.14285714  0.14285714       0.006
   0.14285714  0.00000000  0.14285714       0.006
  -0.14285714  0.14285714  0.00000000       0.006
  -0.14285714  0.00000000  0.14285714       0.006
   0.00000000 -0.14285714  0.14285714       0.006
   0.28571429  0.14285714  0.00000000       0.006
   0.00000000  0.28571429  0.14285714       0.006
   0.14285714  0.00000000  0.28571429       0.006
  -0.14285714  0.28571429  0.00000000       0.006
  -0.28571429  0.00000000  0.14285714       0.006
   0.00000000  0.14285714  0.28571429       0.006
   0.00000000 -0.28571429  0.14285714       0.006
  -0.14285714  0.00000000  0.28571429       0.006
   0.28571429  0.00000000  0.14285714       0.006
   0.00000000 -0.14285714  0.28571429       0.006
   0.28571429 -0.14285714  0.00000000       0.006
   0.14285714  0.28571429  0.00000000       0.006
   0.42857143  0.14285714  0.00000000       0.006
   0.00000000  0.42857143  0.14285714       0.006
   0.14285714  0.00000000  0.42857143       0.006
  -0.14285714  0.42857143  0.00000000       0.006
  -0.42857143  0.00000000  0.14285714       0.006
   0.00000000  0.14285714  0.42857143       0.006
   0.00000000 -0.42857143  0.14285714       0.006
  -0.14285714  0.00000000  0.42857143       0.006
   0.42857143  0.00000000  0.14285714       0.006
   0.00000000 -0.14285714  0.42857143       0.006
   0.42857143 -0.14285714  0.00000000       0.006
   0.14285714  0.42857143  0.00000000       0.006
   0.28571429  0.28571429  0.00000000       0.006
   0.00000000  0.28571429  0.28571429       0.006
   0.28571429  0.00000000  0.28571429       0.006
  -0.28571429  0.28571429  0.00000000       0.006
  -0.28571429  0.00000000  0.28571429       0.006
   0.00000000 -0.28571429  0.28571429       0.006
   0.42857143  0.28571429  0.00000000       0.006
   0.00000000  0.42857143  0.28571429       0.006
   0.28571429  0.00000000  0.42857143       0.006
  -0.28571429  0.42857143  0.00000000       0.006
  -0.42857143  0.00000000  0.28571429       0.006
   0.00000000  0.28571429  0.42857143       0.006
   0.00000000 -0.42857143  0.28571429       0.006
  -0.28571429  0.00000000  0.42857143       0.006
   0.42857143  0.00000000  0.28571429       0.006
   0.00000000 -0.28571429  0.42857143       0.006
   0.42857143 -0.28571429  0.00000000       0.006
   0.28571429  0.42857143  0.00000000       0.006
   0.42857143  0.42857143  0.00000000       0.006
   0.00000000  0.42857143  0.42857143       0.006
   0.42857143  0.00000000  0.42857143       0.006
  -0.42857143  0.42857143  0.00000000       0.006
  -0.42857143  0.00000000  0.42857143       0.006
   0.00000000 -0.42857143  0.42857143       0.006
   0.14285714  0.14285714  0.14285714       0.006
  -0.14285714  0.14285714  0.14285714       0.006
  -0.14285714 -0.14285714  0.14285714       0.006
   0.14285714 -0.14285714  0.14285714       0.006
   0.28571429  0.14285714  0.14285714       0.006
   0.14285714  0.28571429  0.14285714       0.006
   0.14285714  0.14285714  0.28571429       0.006
  -0.14285714  0.28571429  0.14285714       0.006
  -0.28571429  0.14285714  0.14285714       0.006
  -0.14285714  0.14285714  0.28571429       0.006
  -0.28571429 -0.14285714  0.14285714       0.006
  -0.14285714 -0.28571429  0.14285714       0.006
  -0.14285714 -0.14285714  0.28571429       0.006
   0.14285714 -0.28571429  0.14285714       0.006
   0.28571429 -0.14285714  0.14285714       0.006
   0.14285714 -0.14285714  0.28571429       0.006
   0.42857143  0.14285714  0.14285714       0.006
   0.14285714  0.42857143  0.14285714       0.006
   0.14285714  0.14285714  0.42857143       0.006
  -0.14285714  0.42857143  0.14285714       0.006
  -0.42857143  0.14285714  0.14285714       0.006
  -0.14285714  0.14285714  0.42857143       0.006
  -0.42857143 -0.14285714  0.14285714       0.006
  -0.14285714 -0.42857143  0.14285714       0.006
  -0.14285714 -0.14285714  0.42857143       0.006
   0.14285714 -0.42857143  0.14285714       0.006
   0.42857143 -0.14285714  0.14285714       0.006
   0.14285714 -0.14285714  0.42857143       0.006
   0.28571429  0.28571429  0.14285714       0.006
   0.14285714  0.28571429  0.28571429       0.006
   0.28571429  0.14285714  0.28571429       0.006
  -0.28571429  0.28571429  0.14285714       0.006
  -0.28571429  0.14285714  0.28571429       0.006
  -0.14285714  0.28571429  0.28571429       0.006
  -0.28571429 -0.28571429  0.14285714       0.006
  -0.14285714 -0.28571429  0.28571429       0.006
  -0.28571429 -0.14285714  0.28571429       0.006
   0.28571429 -0.28571429  0.14285714       0.006
   0.28571429 -0.14285714  0.28571429       0.006
   0.14285714 -0.28571429  0.28571429       0.006
   0.42857143  0.28571429  0.14285714       0.006
   0.14285714  0.42857143  0.28571429       0.006
   0.28571429  0.14285714  0.42857143       0.006
  -0.28571429  0.42857143  0.14285714       0.006
  -0.42857143  0.14285714  0.28571429       0.006
  -0.14285714  0.28571429  0.42857143       0.006
  -0.42857143 -0.28571429  0.14285714       0.006
  -0.14285714 -0.42857143  0.28571429       0.006
  -0.28571429 -0.14285714  0.42857143       0.006
   0.28571429 -0.42857143  0.14285714       0.006
   0.42857143 -0.14285714  0.28571429       0.006
   0.14285714 -0.28571429  0.42857143       0.006
   0.14285714 -0.42857143 -0.28571429       0.006
   0.28571429 -0.14285714 -0.42857143       0.006
   0.42857143 -0.28571429 -0.14285714       0.006
   0.14285714  0.28571429 -0.42857143       0.006
   0.28571429  0.42857143 -0.14285714       0.006
   0.42857143  0.14285714 -0.28571429       0.006
  -0.28571429  0.14285714 -0.42857143       0.006
  -0.42857143  0.28571429 -0.14285714       0.006
  -0.14285714  0.42857143 -0.28571429       0.006
  -0.42857143 -0.14285714 -0.28571429       0.006
  -0.28571429 -0.42857143 -0.14285714       0.006
  -0.14285714 -0.28571429 -0.42857143       0.006
   0.42857143  0.42857143  0.14285714       0.006
   0.14285714  0.42857143  0.42857143       0.006
   0.42857143  0.14285714  0.42857143       0.006
  -0.42857143  0.42857143  0.14285714       0.006
  -0.42857143  0.14285714  0.42857143       0.006
  -0.14285714  0.42857143  0.42857143       0.006
  -0.42857143 -0.42857143  0.14285714       0.006
  -0.14285714 -0.42857143  0.42857143       0.006
  -0.42857143 -0.14285714  0.42857143       0.006
   0.42857143 -0.42857143  0.14285714       0.006
   0.42857143 -0.14285714  0.42857143       0.006
   0.14285714 -0.42857143  0.42857143       0.006
   0.28571429  0.28571429  0.28571429       0.006
  -0.28571429  0.28571429  0.28571429       0.006
  -0.28571429 -0.28571429  0.28571429       0.006
   0.28571429 -0.28571429  0.28571429       0.006
   0.42857143  0.28571429  0.28571429       0.006
   0.28571429  0.42857143  0.28571429       0.006
   0.28571429  0.28571429  0.42857143       0.006
  -0.28571429  0.42857143  0.28571429       0.006
  -0.42857143  0.28571429  0.28571429       0.006
  -0.28571429  0.28571429  0.42857143       0.006
  -0.42857143 -0.28571429  0.28571429       0.006
  -0.28571429 -0.42857143  0.28571429       0.006
  -0.28571429 -0.28571429  0.42857143       0.006
   0.28571429 -0.42857143  0.28571429       0.006
   0.42857143 -0.28571429  0.28571429       0.006
   0.28571429 -0.28571429  0.42857143       0.006
   0.42857143  0.42857143  0.28571429       0.006
   0.28571429  0.42857143  0.42857143       0.006
   0.42857143  0.28571429  0.42857143       0.006
  -0.42857143  0.42857143  0.28571429       0.006
  -0.42857143  0.28571429  0.42857143       0.006
  -0.28571429  0.42857143  0.42857143       0.006
  -0.42857143 -0.42857143  0.28571429       0.006
  -0.28571429 -0.42857143  0.42857143       0.006
  -0.42857143 -0.28571429  0.42857143       0.006
   0.42857143 -0.42857143  0.28571429       0.006
   0.42857143 -0.28571429  0.42857143       0.006
   0.28571429 -0.42857143  0.42857143       0.006
   0.42857143  0.42857143  0.42857143       0.006
  -0.42857143  0.42857143  0.42857143       0.006
  -0.42857143 -0.42857143  0.42857143       0.006
   0.42857143 -0.42857143  0.42857143       0.006
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00011399
   0.50000000  0.50000000  0.51868350
   0.50000000  0.50000000  0.97014925
   0.50000000  0.00000000  0.48648750
   0.00000000  0.50000000  0.48648750
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00045826
   2.01000000  2.01000000  2.08510768
   2.01000000  2.01000000  3.90000000
   2.01000000  0.00000000  1.95567977
   0.00000000  2.01000000  1.95567977
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1935
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:    1895
 k-point     3 :   0.0000 0.1429 0.0000  plane waves:    1895
 k-point     4 :   0.0000 0.0000 0.1429  plane waves:    1895
 k-point     5 :   0.2857 0.0000 0.0000  plane waves:    1907
 k-point     6 :   0.0000 0.2857 0.0000  plane waves:    1907
 k-point     7 :   0.0000 0.0000 0.2857  plane waves:    1907
 k-point     8 :   0.4286 0.0000 0.0000  plane waves:    1904
 k-point     9 :   0.0000 0.4286 0.0000  plane waves:    1904
 k-point    10 :   0.0000 0.0000 0.4286  plane waves:    1904
 k-point    11 :   0.1429 0.1429 0.0000  plane waves:    1901
 k-point    12 :   0.0000 0.1429 0.1429  plane waves:    1901
 k-point    13 :   0.1429 0.0000 0.1429  plane waves:    1901
 k-point    14 :  -0.1429 0.1429 0.0000  plane waves:    1901
 k-point    15 :  -0.1429 0.0000 0.1429  plane waves:    1901
 k-point    16 :   0.0000-0.1429 0.1429  plane waves:    1901
 k-point    17 :   0.2857 0.1429 0.0000  plane waves:    1916
 k-point    18 :   0.0000 0.2857 0.1429  plane waves:    1916
 k-point    19 :   0.1429 0.0000 0.2857  plane waves:    1916
 k-point    20 :  -0.1429 0.2857 0.0000  plane waves:    1916
 k-point    21 :  -0.2857 0.0000 0.1429  plane waves:    1916
 k-point    22 :   0.0000 0.1429 0.2857  plane waves:    1916
 k-point    23 :   0.0000-0.2857 0.1429  plane waves:    1916
 k-point    24 :  -0.1429 0.0000 0.2857  plane waves:    1916
 k-point    25 :   0.2857 0.0000 0.1429  plane waves:    1916
 k-point    26 :   0.0000-0.1429 0.2857  plane waves:    1916
 k-point    27 :   0.2857-0.1429 0.0000  plane waves:    1916
 k-point    28 :   0.1429 0.2857 0.0000  plane waves:    1916
 k-point    29 :   0.4286 0.1429 0.0000  plane waves:    1903
 k-point    30 :   0.0000 0.4286 0.1429  plane waves:    1903
 k-point    31 :   0.1429 0.0000 0.4286  plane waves:    1903
 k-point    32 :  -0.1429 0.4286 0.0000  plane waves:    1903
 k-point    33 :  -0.4286 0.0000 0.1429  plane waves:    1903
 k-point    34 :   0.0000 0.1429 0.4286  plane waves:    1903
 k-point    35 :   0.0000-0.4286 0.1429  plane waves:    1903
 k-point    36 :  -0.1429 0.0000 0.4286  plane waves:    1903
 k-point    37 :   0.4286 0.0000 0.1429  plane waves:    1903
 k-point    38 :   0.0000-0.1429 0.4286  plane waves:    1903
 k-point    39 :   0.4286-0.1429 0.0000  plane waves:    1903
 k-point    40 :   0.1429 0.4286 0.0000  plane waves:    1903
 k-point    41 :   0.2857 0.2857 0.0000  plane waves:    1895
 k-point    42 :   0.0000 0.2857 0.2857  plane waves:    1895
 k-point    43 :   0.2857 0.0000 0.2857  plane waves:    1895
 k-point    44 :  -0.2857 0.2857 0.0000  plane waves:    1895
 k-point    45 :  -0.2857 0.0000 0.2857  plane waves:    1895
 k-point    46 :   0.0000-0.2857 0.2857  plane waves:    1895
 k-point    47 :   0.4286 0.2857 0.0000  plane waves:    1902
 k-point    48 :   0.0000 0.4286 0.2857  plane waves:    1902
 k-point    49 :   0.2857 0.0000 0.4286  plane waves:    1902
 k-point    50 :  -0.2857 0.4286 0.0000  plane waves:    1902
 k-point    51 :  -0.4286 0.0000 0.2857  plane waves:    1902
 k-point    52 :   0.0000 0.2857 0.4286  plane waves:    1902
 k-point    53 :   0.0000-0.4286 0.2857  plane waves:    1902
 k-point    54 :  -0.2857 0.0000 0.4286  plane waves:    1902
 k-point    55 :   0.4286 0.0000 0.2857  plane waves:    1902
 k-point    56 :   0.0000-0.2857 0.4286  plane waves:    1902
 k-point    57 :   0.4286-0.2857 0.0000  plane waves:    1902
 k-point    58 :   0.2857 0.4286 0.0000  plane waves:    1902
 k-point    59 :   0.4286 0.4286 0.0000  plane waves:    1913
 k-point    60 :   0.0000 0.4286 0.4286  plane waves:    1913
 k-point    61 :   0.4286 0.0000 0.4286  plane waves:    1913
 k-point    62 :  -0.4286 0.4286 0.0000  plane waves:    1913
 k-point    63 :  -0.4286 0.0000 0.4286  plane waves:    1913
 k-point    64 :   0.0000-0.4286 0.4286  plane waves:    1913
 k-point    65 :   0.1429 0.1429 0.1429  plane waves:    1905
 k-point    66 :  -0.1429 0.1429 0.1429  plane waves:    1905
 k-point    67 :  -0.1429-0.1429 0.1429  plane waves:    1905
 k-point    68 :   0.1429-0.1429 0.1429  plane waves:    1905
 k-point    69 :   0.2857 0.1429 0.1429  plane waves:    1901
 k-point    70 :   0.1429 0.2857 0.1429  plane waves:    1901
 k-point    71 :   0.1429 0.1429 0.2857  plane waves:    1901
 k-point    72 :  -0.1429 0.2857 0.1429  plane waves:    1901
 k-point    73 :  -0.2857 0.1429 0.1429  plane waves:    1901
 k-point    74 :  -0.1429 0.1429 0.2857  plane waves:    1901
 k-point    75 :  -0.2857-0.1429 0.1429  plane waves:    1901
 k-point    76 :  -0.1429-0.2857 0.1429  plane waves:    1901
 k-point    77 :  -0.1429-0.1429 0.2857  plane waves:    1901
 k-point    78 :   0.1429-0.2857 0.1429  plane waves:    1901
 k-point    79 :   0.2857-0.1429 0.1429  plane waves:    1901
 k-point    80 :   0.1429-0.1429 0.2857  plane waves:    1901
 k-point    81 :   0.4286 0.1429 0.1429  plane waves:    1904
 k-point    82 :   0.1429 0.4286 0.1429  plane waves:    1904
 k-point    83 :   0.1429 0.1429 0.4286  plane waves:    1904
 k-point    84 :  -0.1429 0.4286 0.1429  plane waves:    1904
 k-point    85 :  -0.4286 0.1429 0.1429  plane waves:    1904
 k-point    86 :  -0.1429 0.1429 0.4286  plane waves:    1904
 k-point    87 :  -0.4286-0.1429 0.1429  plane waves:    1904
 k-point    88 :  -0.1429-0.4286 0.1429  plane waves:    1904
 k-point    89 :  -0.1429-0.1429 0.4286  plane waves:    1904
 k-point    90 :   0.1429-0.4286 0.1429  plane waves:    1904
 k-point    91 :   0.4286-0.1429 0.1429  plane waves:    1904
 k-point    92 :   0.1429-0.1429 0.4286  plane waves:    1904
 k-point    93 :   0.2857 0.2857 0.1429  plane waves:    1897
 k-point    94 :   0.1429 0.2857 0.2857  plane waves:    1897
 k-point    95 :   0.2857 0.1429 0.2857  plane waves:    1897
 k-point    96 :  -0.2857 0.2857 0.1429  plane waves:    1897
 k-point    97 :  -0.2857 0.1429 0.2857  plane waves:    1897
 k-point    98 :  -0.1429 0.2857 0.2857  plane waves:    1897
 k-point    99 :  -0.2857-0.2857 0.1429  plane waves:    1897
 k-point   100 :  -0.1429-0.2857 0.2857  plane waves:    1897
 k-point   101 :  -0.2857-0.1429 0.2857  plane waves:    1897
 k-point   102 :   0.2857-0.2857 0.1429  plane waves:    1897
 k-point   103 :   0.2857-0.1429 0.2857  plane waves:    1897
 k-point   104 :   0.1429-0.2857 0.2857  plane waves:    1897
 k-point   105 :   0.4286 0.2857 0.1429  plane waves:    1905
 k-point   106 :   0.1429 0.4286 0.2857  plane waves:    1905
 k-point   107 :   0.2857 0.1429 0.4286  plane waves:    1905
 k-point   108 :  -0.2857 0.4286 0.1429  plane waves:    1905
 k-point   109 :  -0.4286 0.1429 0.2857  plane waves:    1905
 k-point   110 :  -0.1429 0.2857 0.4286  plane waves:    1905
 k-point   111 :  -0.4286-0.2857 0.1429  plane waves:    1905
 k-point   112 :  -0.1429-0.4286 0.2857  plane waves:    1905
 k-point   113 :  -0.2857-0.1429 0.4286  plane waves:    1905
 k-point   114 :   0.2857-0.4286 0.1429  plane waves:    1905
 k-point   115 :   0.4286-0.1429 0.2857  plane waves:    1905
 k-point   116 :   0.1429-0.2857 0.4286  plane waves:    1905
 k-point   117 :   0.1429-0.4286-0.2857  plane waves:    1905
 k-point   118 :   0.2857-0.1429-0.4286  plane waves:    1905
 k-point   119 :   0.4286-0.2857-0.1429  plane waves:    1905
 k-point   120 :   0.1429 0.2857-0.4286  plane waves:    1905
 k-point   121 :   0.2857 0.4286-0.1429  plane waves:    1905
 k-point   122 :   0.4286 0.1429-0.2857  plane waves:    1905
 k-point   123 :  -0.2857 0.1429-0.4286  plane waves:    1905
 k-point   124 :  -0.4286 0.2857-0.1429  plane waves:    1905
 k-point   125 :  -0.1429 0.4286-0.2857  plane waves:    1905
 k-point   126 :  -0.4286-0.1429-0.2857  plane waves:    1905
 k-point   127 :  -0.2857-0.4286-0.1429  plane waves:    1905
 k-point   128 :  -0.1429-0.2857-0.4286  plane waves:    1905
 k-point   129 :   0.4286 0.4286 0.1429  plane waves:    1913
 k-point   130 :   0.1429 0.4286 0.4286  plane waves:    1913
 k-point   131 :   0.4286 0.1429 0.4286  plane waves:    1913
 k-point   132 :  -0.4286 0.4286 0.1429  plane waves:    1913
 k-point   133 :  -0.4286 0.1429 0.4286  plane waves:    1913
 k-point   134 :  -0.1429 0.4286 0.4286  plane waves:    1913
 k-point   135 :  -0.4286-0.4286 0.1429  plane waves:    1913
 k-point   136 :  -0.1429-0.4286 0.4286  plane waves:    1913
 k-point   137 :  -0.4286-0.1429 0.4286  plane waves:    1913
 k-point   138 :   0.4286-0.4286 0.1429  plane waves:    1913
 k-point   139 :   0.4286-0.1429 0.4286  plane waves:    1913
 k-point   140 :   0.1429-0.4286 0.4286  plane waves:    1913
 k-point   141 :   0.2857 0.2857 0.2857  plane waves:    1908
 k-point   142 :  -0.2857 0.2857 0.2857  plane waves:    1908
 k-point   143 :  -0.2857-0.2857 0.2857  plane waves:    1908
 k-point   144 :   0.2857-0.2857 0.2857  plane waves:    1908
 k-point   145 :   0.4286 0.2857 0.2857  plane waves:    1901
 k-point   146 :   0.2857 0.4286 0.2857  plane waves:    1901
 k-point   147 :   0.2857 0.2857 0.4286  plane waves:    1901
 k-point   148 :  -0.2857 0.4286 0.2857  plane waves:    1901
 k-point   149 :  -0.4286 0.2857 0.2857  plane waves:    1901
 k-point   150 :  -0.2857 0.2857 0.4286  plane waves:    1901
 k-point   151 :  -0.4286-0.2857 0.2857  plane waves:    1901
 k-point   152 :  -0.2857-0.4286 0.2857  plane waves:    1901
 k-point   153 :  -0.2857-0.2857 0.4286  plane waves:    1901
 k-point   154 :   0.2857-0.4286 0.2857  plane waves:    1901
 k-point   155 :   0.4286-0.2857 0.2857  plane waves:    1901
 k-point   156 :   0.2857-0.2857 0.4286  plane waves:    1901
 k-point   157 :   0.4286 0.4286 0.2857  plane waves:    1886
 k-point   158 :   0.2857 0.4286 0.4286  plane waves:    1886
 k-point   159 :   0.4286 0.2857 0.4286  plane waves:    1886
 k-point   160 :  -0.4286 0.4286 0.2857  plane waves:    1886
 k-point   161 :  -0.4286 0.2857 0.4286  plane waves:    1886
 k-point   162 :  -0.2857 0.4286 0.4286  plane waves:    1886
 k-point   163 :  -0.4286-0.4286 0.2857  plane waves:    1886
 k-point   164 :  -0.2857-0.4286 0.4286  plane waves:    1886
 k-point   165 :  -0.4286-0.2857 0.4286  plane waves:    1886
 k-point   166 :   0.4286-0.4286 0.2857  plane waves:    1886
 k-point   167 :   0.4286-0.2857 0.4286  plane waves:    1886
 k-point   168 :   0.2857-0.4286 0.4286  plane waves:    1886
 k-point   169 :   0.4286 0.4286 0.4286  plane waves:    1887
 k-point   170 :  -0.4286 0.4286 0.4286  plane waves:    1887
 k-point   171 :  -0.4286-0.4286 0.4286  plane waves:    1887
 k-point   172 :   0.4286-0.4286 0.4286  plane waves:    1887

 maximum and minimum number of plane-waves per node :      1935     1886

 maximum number of plane-waves:      1935
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    8   IZMAX=    8
   IXMIN=   -8   IYMIN=   -8   IZMIN=   -8


 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   327986. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :     143933. kBytes
   fftplans                                :       9204. kBytes
   grid                                    :      18497. kBytes
   one-center                              :         77. kBytes
   wavefun                                 :     126275. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 64   NGY  = 64   NGZ  = 64)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      38.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         30659 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.441
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0030: real time      0.0030


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




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


    POTLOK:  cpu time      0.0452: real time      0.0453
    SETDIJ:  cpu time      0.3002: real time      0.3002
     EDDAV:  cpu time      4.8564: real time      4.8864
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2045: real time      5.2347

 eigenvalue-minimisations  :  7912
 total energy-change (2. order) : 0.4397733E+03  (-0.2070611E+04)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -639.62474946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.55467980
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00103123
  eigenvalues    EBANDS =       145.91767425
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       439.77326525 eV

  energy without entropy =      439.77429648  energy(sigma->0) =      439.77378087


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




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


     EDDAV:  cpu time      5.5279: real time      5.5285
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5309: real time      5.5315

 eigenvalue-minimisations  : 10120
 total energy-change (2. order) :-0.4439420E+03  (-0.4354671E+03)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -639.62474946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.55467980
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00086326
  eigenvalues    EBANDS =      -298.02450606
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.16874708 eV

  energy without entropy =       -4.16788382  energy(sigma->0) =       -4.16831545


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




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


     EDDAV:  cpu time      4.9321: real time      4.9328
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.9341: real time      4.9348

 eigenvalue-minimisations  :  8776
 total energy-change (2. order) :-0.4485777E+02  (-0.4261611E+02)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -639.62474946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.55467980
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -342.88313932
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.02651708 eV

  energy without entropy =      -49.02651708  energy(sigma->0) =      -49.02651708


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




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


     EDDAV:  cpu time      6.1080: real time      6.1087
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      6.1100: real time      6.1107

 eigenvalue-minimisations  : 11460
 total energy-change (2. order) :-0.1680761E+01  (-0.1678585E+01)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -639.62474946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.55467980
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -344.56390068
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.70727844 eV

  energy without entropy =      -50.70727844  energy(sigma->0) =      -50.70727844


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




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


     EDDAV:  cpu time      5.6811: real time      5.6817
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.4712: real time      0.4712
    MIXING:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time      6.1615: real time      6.1622

 eigenvalue-minimisations  : 10470
 total energy-change (2. order) :-0.3828440E-01  (-0.3827553E-01)
 number of electron      38.0000007 magnetization 
 augmentation part        4.7642450 magnetization 

 Broyden mixing:
  rms(total) = 0.28753E+01    rms(broyden)= 0.28751E+01
  rms(prec ) = 0.53093E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -639.62474946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.55467980
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -344.60218508
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.74556284 eV

  energy without entropy =      -50.74556284  energy(sigma->0) =      -50.74556284


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




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


    POTLOK:  cpu time      0.0078: real time      0.0079
    SETDIJ:  cpu time      0.2951: real time      0.2958
     EDDAV:  cpu time      6.3331: real time      6.3340
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.4563: real time      0.4563
    MIXING:  cpu time      0.0069: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time      7.1011: real time      7.1027

 eigenvalue-minimisations  : 11935
 total energy-change (2. order) : 0.1068461E+02  (-0.6977619E+01)
 number of electron      38.0000004 magnetization 
 augmentation part        4.9921761 magnetization 

 Broyden mixing:
  rms(total) = 0.10046E+01    rms(broyden)= 0.10040E+01
  rms(prec ) = 0.17372E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8957
  0.8957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -657.12774933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.92748342
  PAW double counting   =      2880.65157845    -2887.47858826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -314.09578447
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.06095443 eV

  energy without entropy =      -40.06095443  energy(sigma->0) =      -40.06095443


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




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


    POTLOK:  cpu time      0.0074: real time      0.0075
    SETDIJ:  cpu time      0.2925: real time      0.2926
     EDDAV:  cpu time      5.6244: real time      5.6249
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.4570: real time      0.4571
    MIXING:  cpu time      0.0071: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time      6.3903: real time      6.3911

 eigenvalue-minimisations  : 10422
 total energy-change (2. order) :-0.5809581E-01  (-0.1113519E+01)
 number of electron      38.0000005 magnetization 
 augmentation part        4.6649343 magnetization 

 Broyden mixing:
  rms(total) = 0.86600E+00    rms(broyden)= 0.86598E+00
  rms(prec ) = 0.11716E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6170
  0.6883  2.5456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -652.03570675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.29082482
  PAW double counting   =      3150.18047432    -3157.32996465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -318.28678373
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.11905024 eV

  energy without entropy =      -40.11905024  energy(sigma->0) =      -40.11905024


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




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


    POTLOK:  cpu time      0.0085: real time      0.0086
    SETDIJ:  cpu time      0.2922: real time      0.2922
     EDDAV:  cpu time      5.9031: real time      5.9037
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.4592: real time      0.4592
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time      6.6719: real time      6.6727

 eigenvalue-minimisations  : 10996
 total energy-change (2. order) : 0.2224444E+00  (-0.9192411E-01)
 number of electron      38.0000005 magnetization 
 augmentation part        4.7966118 magnetization 

 Broyden mixing:
  rms(total) = 0.29086E+00    rms(broyden)= 0.29085E+00
  rms(prec ) = 0.35459E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1803
  2.0501  0.9187  0.5721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -643.58946992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.94009514
  PAW double counting   =      3426.99617337    -3435.23496244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.07054771
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.89660581 eV

  energy without entropy =      -39.89660581  energy(sigma->0) =      -39.89660581


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




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


    POTLOK:  cpu time      0.0083: real time      0.0084
    SETDIJ:  cpu time      0.2931: real time      0.2930
     EDDAV:  cpu time      5.8200: real time      5.8208
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.4551: real time      0.4551
    MIXING:  cpu time      0.0071: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time      6.5855: real time      6.5863

 eigenvalue-minimisations  : 10833
 total energy-change (2. order) :-0.3494375E-02  (-0.1528533E-01)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8570150 magnetization 

 Broyden mixing:
  rms(total) = 0.87341E-01    rms(broyden)= 0.87327E-01
  rms(prec ) = 0.18374E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3245
  2.5569  0.6235  1.0589  1.0589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -639.30724985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.76187965
  PAW double counting   =      3694.67342895    -3703.90694155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -328.18332314
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.90010018 eV

  energy without entropy =      -39.90010018  energy(sigma->0) =      -39.90010018


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




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


    POTLOK:  cpu time      0.0084: real time      0.0085
    SETDIJ:  cpu time      0.2935: real time      0.2935
     EDDAV:  cpu time      5.5304: real time      5.5317
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.4554: real time      0.4555
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time      6.2965: real time      6.2979

 eigenvalue-minimisations  : 10214
 total energy-change (2. order) : 0.7649431E-02  (-0.3480962E-02)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8284296 magnetization 

 Broyden mixing:
  rms(total) = 0.36893E-01    rms(broyden)= 0.36889E-01
  rms(prec ) = 0.57554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2592
  2.6274  1.1729  1.1729  0.6298  0.6932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -641.27638152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.87772989
  PAW double counting   =      3759.55217660    -3769.02856723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -326.07951426
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.89245075 eV

  energy without entropy =      -39.89245075  energy(sigma->0) =      -39.89245075


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




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


    POTLOK:  cpu time      0.0073: real time      0.0074
    SETDIJ:  cpu time      0.2929: real time      0.2930
     EDDAV:  cpu time      5.9461: real time      5.9467
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.4545: real time      0.4545
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time      6.7097: real time      6.7105

 eigenvalue-minimisations  : 11136
 total energy-change (2. order) : 0.8068028E-03  (-0.3710893E-03)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8203591 magnetization 

 Broyden mixing:
  rms(total) = 0.17303E-01    rms(broyden)= 0.17302E-01
  rms(prec ) = 0.23817E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2953
  2.5586  1.7499  0.6199  0.9920  0.9920  0.8593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -642.07315325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.92316381
  PAW double counting   =      3757.62384608    -3767.09052144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.33708490
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.89164395 eV

  energy without entropy =      -39.89164395  energy(sigma->0) =      -39.89164395


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




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


    POTLOK:  cpu time      0.0082: real time      0.0083
    SETDIJ:  cpu time      0.2921: real time      0.2921
     EDDAV:  cpu time      5.7774: real time      5.7780
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.4554: real time      0.4555
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time      6.5420: real time      6.5427

 eigenvalue-minimisations  : 10735
 total energy-change (2. order) : 0.3396252E-04  (-0.1501289E-03)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8158735 magnetization 

 Broyden mixing:
  rms(total) = 0.47034E-02    rms(broyden)= 0.47003E-02
  rms(prec ) = 0.97968E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2872
  2.5908  1.8518  0.6234  0.9526  0.9526  1.0197  1.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -642.58122624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.95094806
  PAW double counting   =      3748.22610116    -3757.64458988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.90494885
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.89160999 eV

  energy without entropy =      -39.89160999  energy(sigma->0) =      -39.89160999


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.2914: real time      0.2914
     EDDAV:  cpu time      5.6777: real time      5.6784
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.4564: real time      0.4564
    MIXING:  cpu time      0.0071: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time      6.4416: real time      6.4424

 eigenvalue-minimisations  : 10515
 total energy-change (2. order) : 0.3476764E-05  (-0.2303143E-04)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8174075 magnetization 

 Broyden mixing:
  rms(total) = 0.21478E-02    rms(broyden)= 0.21474E-02
  rms(prec ) = 0.42652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3513
  2.5760  2.5760  1.2147  1.2147  0.6225  0.8841  0.8611  0.8611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -642.53445437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.94938816
  PAW double counting   =      3748.02702672    -3757.43914114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.95653164
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.89160651 eV

  energy without entropy =      -39.89160651  energy(sigma->0) =      -39.89160651


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.2930: real time      0.2930
     EDDAV:  cpu time      5.6762: real time      5.6769
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.4513: real time      0.4513
    MIXING:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time      6.4367: real time      6.4376

 eigenvalue-minimisations  : 10543
 total energy-change (2. order) :-0.7742844E-05  (-0.7866856E-05)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8176331 magnetization 

 Broyden mixing:
  rms(total) = 0.23634E-02    rms(broyden)= 0.23632E-02
  rms(prec ) = 0.45652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3296
  2.7771  2.3072  1.4834  1.1036  1.1036  0.6234  0.8702  0.8702  0.8280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -642.50564955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.94726780
  PAW double counting   =      3746.22700296    -3755.62575240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.99658882
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.89161425 eV

  energy without entropy =      -39.89161425  energy(sigma->0) =      -39.89161425


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0073: real time      0.0073
    SETDIJ:  cpu time      0.2923: real time      0.2923
     EDDAV:  cpu time      5.7395: real time      5.7409
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.4508: real time      0.4508
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      6.4989: real time      6.5004

 eigenvalue-minimisations  : 10701
 total energy-change (2. order) : 0.2859384E-05  (-0.3579919E-05)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8186468 magnetization 

 Broyden mixing:
  rms(total) = 0.11212E-02    rms(broyden)= 0.11210E-02
  rms(prec ) = 0.17868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4379
  2.8173  2.8173  1.9910  1.3525  1.1205  1.1205  0.6236  0.8517  0.8517  0.8333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -642.47107026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.94629686
  PAW double counting   =      3747.14399427    -3756.54779778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.02514024
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.89161140 eV

  energy without entropy =      -39.89161140  energy(sigma->0) =      -39.89161140


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0070: real time      0.0071
    SETDIJ:  cpu time      0.2920: real time      0.2920
     EDDAV:  cpu time      5.6229: real time      5.6235
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.9237: real time      5.9245

 eigenvalue-minimisations  : 10409
 total energy-change (2. order) : 0.7264491E-06  (-0.7541210E-06)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8186468 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2508.39791490
  -Hartree energ DENC   =      -642.49139626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.94721296
  PAW double counting   =      3746.49108306    -3755.89365547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.00696071
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.89161067 eV

  energy without entropy =      -39.89161067  energy(sigma->0) =      -39.89161067


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




 average (electrostatic) potential at core
  the test charge radii are     1.2192  1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -33.6696       2 -53.8311       3 -70.6751       4 -70.3181       5 -70.3182
 
 
 
 E-fermi :   3.3851     XC(G=0): -11.1519     alpha+bet :-13.6885

 val. band max:        3.0596655100   @ k =  -0.4286   0.4286   0.4286
 cond. band min:       4.9290921010   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.8694265910
 Fermi energy:         3.3850818442

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7550      2.00000
      2     -29.6532      2.00000
      3     -29.6532      2.00000
      4     -21.7962      2.00000
      5     -13.8187      2.00000
      6     -13.1773      2.00000
      7     -13.0048      2.00000
      8      -6.9790      2.00000
      9      -6.9790      2.00000
     10      -6.9427      2.00000
     11       0.7738      2.00000
     12       0.8024      2.00000
     13       0.8024      2.00000
     14       1.7140      2.00000
     15       1.7140      2.00000
     16       2.0481      2.00000
     17       2.6796      2.00000
     18       2.7855      2.00000
     19       2.7855      2.00000
     20       4.9291      0.00000
     21       5.3540      0.00000
     22       5.3540      0.00000
     23       7.0824      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7546      2.00000
      2     -29.6625      2.00000
      3     -29.6529      2.00000
      4     -21.7756      2.00000
      5     -13.8421      2.00000
      6     -13.1529      2.00000
      7     -12.9936      2.00000
      8      -6.9495      2.00000
      9      -6.9171      2.00000
     10      -6.9033      2.00000
     11       0.4915      2.00000
     12       0.7308      2.00000
     13       0.7393      2.00000
     14       1.4374      2.00000
     15       1.5913      2.00000
     16       1.9262      2.00000
     17       2.3387      2.00000
     18       2.5825      2.00000
     19       2.6934      2.00000
     20       5.2886      0.00000
     21       5.3987      0.00000
     22       5.5142      0.00000
     23       7.2795      0.00000

 k-point     3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -29.7546      2.00000
      2     -29.6625      2.00000
      3     -29.6529      2.00000
      4     -21.7756      2.00000
      5     -13.8421      2.00000
      6     -13.1529      2.00000
      7     -12.9935      2.00000
      8      -6.9495      2.00000
      9      -6.9171      2.00000
     10      -6.9033      2.00000
     11       0.4915      2.00000
     12       0.7308      2.00000
     13       0.7393      2.00000
     14       1.4374      2.00000
     15       1.5913      2.00000
     16       1.9262      2.00000
     17       2.3387      2.00000
     18       2.5825      2.00000
     19       2.6934      2.00000
     20       5.2886      0.00000
     21       5.3987      0.00000
     22       5.5142      0.00000
     23       7.2795      0.00000

 k-point     4 :       0.0000    0.0000    0.1429
  band No.  band energies     occupation 
      1     -29.7644      2.00000
      2     -29.6529      2.00000
      3     -29.6529      2.00000
      4     -21.7757      2.00000
      5     -13.7919      2.00000
      6     -13.1986      2.00000
      7     -12.9980      2.00000
      8      -6.9509      2.00000
      9      -6.9509      2.00000
     10      -6.8666      2.00000
     11       0.4094      2.00000
     12       0.7524      2.00000
     13       0.7524      2.00000
     14       1.5038      2.00000
     15       1.5038      2.00000
     16       1.8666      2.00000
     17       2.3175      2.00000
     18       2.7222      2.00000
     19       2.7222      2.00000
     20       4.9584      0.00000
     21       5.6542      0.00000
     22       5.6542      0.00000
     23       7.0811      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7538      2.00000
      2     -29.6831      2.00000
      3     -29.6521      2.00000
      4     -21.7285      2.00000
      5     -13.9371      2.00000
      6     -13.1160      2.00000
      7     -12.8965      2.00000
      8      -6.8814      2.00000
      9      -6.8502      2.00000
     10      -6.7433      2.00000
     11      -0.1757      2.00000
     12       0.5044      2.00000
     13       0.5950      2.00000
     14       1.0213      2.00000
     15       1.4245      2.00000
     16       1.6069      2.00000
     17       1.8025      2.00000
     18       2.2597      2.00000
     19       2.3979      2.00000
     20       5.4067      0.00000
     21       6.0354      0.00000
     22       6.0889      0.00000
     23       7.3017      0.00000

 k-point     6 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -29.7538      2.00000
      2     -29.6831      2.00000
      3     -29.6521      2.00000
      4     -21.7285      2.00000
      5     -13.9371      2.00000
      6     -13.1161      2.00000
      7     -12.8965      2.00000
      8      -6.8814      2.00000
      9      -6.8502      2.00000
     10      -6.7433      2.00000
     11      -0.1757      2.00000
     12       0.5044      2.00000
     13       0.5950      2.00000
     14       1.0213      2.00000
     15       1.4245      2.00000
     16       1.6069      2.00000
     17       1.8025      2.00000
     18       2.2597      2.00000
     19       2.3979      2.00000
     20       5.4067      0.00000
     21       6.0354      0.00000
     22       6.0889      0.00000
     23       7.3017      0.00000

 k-point     7 :       0.0000    0.0000    0.2857
  band No.  band energies     occupation 
      1     -29.7855      2.00000
      2     -29.6521      2.00000
      3     -29.6521      2.00000
      4     -21.7290      2.00000
      5     -13.8148      2.00000
      6     -13.1512      2.00000
      7     -12.9828      2.00000
      8      -6.8860      2.00000
      9      -6.8860      2.00000
     10      -6.6979      2.00000
     11      -0.3618      2.00000
     12       0.5926      2.00000
     13       0.5926      2.00000
     14       1.1654      2.00000
     15       1.1654      2.00000
     16       1.5080      2.00000
     17       1.6966      2.00000
     18       2.5797      2.00000
     19       2.5797      2.00000
     20       5.0262      0.00000
     21       6.2674      0.00000
     22       6.2674      0.00000
     23       7.0813      0.00000

 k-point     8 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7531      2.00000
      2     -29.6996      2.00000
      3     -29.6515      2.00000
      4     -21.6899      2.00000
      5     -14.0380      2.00000
      6     -13.1021      2.00000
      7     -12.7655      2.00000
      8      -6.8245      2.00000
      9      -6.7956      2.00000
     10      -6.6159      2.00000
     11      -0.6902      2.00000
     12       0.2823      2.00000
     13       0.4366      2.00000
     14       0.7463      2.00000
     15       1.2977      2.00000
     16       1.3721      2.00000
     17       1.5805      2.00000
     18       2.0507      2.00000
     19       2.1889      2.00000
     20       5.4504      0.00000
     21       6.5293      0.00000
     22       6.6014      0.00000
     23       7.2873      0.00000

 k-point     9 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -29.7531      2.00000
      2     -29.6996      2.00000
      3     -29.6515      2.00000
      4     -21.6899      2.00000
      5     -14.0380      2.00000
      6     -13.1021      2.00000
      7     -12.7655      2.00000
      8      -6.8245      2.00000
      9      -6.7956      2.00000
     10      -6.6160      2.00000
     11      -0.6902      2.00000
     12       0.2823      2.00000
     13       0.4366      2.00000
     14       0.7463      2.00000
     15       1.2976      2.00000
     16       1.3721      2.00000
     17       1.5805      2.00000
     18       2.0506      2.00000
     19       2.1889      2.00000
     20       5.4504      0.00000
     21       6.5293      0.00000
     22       6.6014      0.00000
     23       7.2873      0.00000

 k-point    10 :       0.0000    0.0000    0.4286
  band No.  band energies     occupation 
      1     -29.8023      2.00000
      2     -29.6514      2.00000
      3     -29.6514      2.00000
      4     -21.6907      2.00000
      5     -13.8967      2.00000
      6     -13.0365      2.00000
      7     -12.9706      2.00000
      8      -6.8320      2.00000
      9      -6.8320      2.00000
     10      -6.5638      2.00000
     11      -0.9378      2.00000
     12       0.4109      2.00000
     13       0.4109      2.00000
     14       0.9964      2.00000
     15       0.9964      2.00000
     16       1.2565      2.00000
     17       1.2963      2.00000
     18       2.4752      2.00000
     19       2.4752      2.00000
     20       5.0827      0.00000
     21       6.7256      0.00000
     22       6.7256      0.00000
     23       7.0824      0.00000

 k-point    11 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -29.7542      2.00000
      2     -29.6623      2.00000
      3     -29.6618      2.00000
      4     -21.7562      2.00000
      5     -13.8441      2.00000
      6     -13.1222      2.00000
      7     -13.0001      2.00000
      8      -6.9833      2.00000
      9      -6.8855      2.00000
     10      -6.8103      2.00000
     11       0.2734      2.00000
     12       0.6081      2.00000
     13       0.7144      2.00000
     14       1.2335      2.00000
     15       1.3855      2.00000
     16       1.8102      2.00000
     17       1.9821      2.00000
     18       2.6140      2.00000
     19       2.6549      2.00000
     20       5.4210      0.00000
     21       5.5853      0.00000
     22       5.5989      0.00000
     23       7.6263      0.00000

 k-point    12 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.7640      2.00000
      2     -29.6621      2.00000
      3     -29.6525      2.00000
      4     -21.7564      2.00000
      5     -13.7965      2.00000
      6     -13.1812      2.00000
      7     -12.9876      2.00000
      8      -6.9710      2.00000
      9      -6.9204      2.00000
     10      -6.7875      2.00000
     11       0.2773      2.00000
     12       0.5331      2.00000
     13       0.6982      2.00000
     14       1.1478      2.00000
     15       1.3797      2.00000
     16       1.9554      2.00000
     17       2.1411      2.00000
     18       2.5064      2.00000
     19       2.5946      2.00000
     20       5.3274      0.00000
     21       5.6754      0.00000
     22       5.7287      0.00000
     23       7.3901      0.00000

 k-point    13 :       0.1429    0.0000    0.1429
  band No.  band energies     occupation 
      1     -29.7640      2.00000
      2     -29.6621      2.00000
      3     -29.6525      2.00000
      4     -21.7564      2.00000
      5     -13.7965      2.00000
      6     -13.1812      2.00000
      7     -12.9876      2.00000
      8      -6.9710      2.00000
      9      -6.9204      2.00000
     10      -6.7875      2.00000
     11       0.2773      2.00000
     12       0.5331      2.00000
     13       0.6982      2.00000
     14       1.1478      2.00000
     15       1.3797      2.00000
     16       1.9554      2.00000
     17       2.1411      2.00000
     18       2.5064      2.00000
     19       2.5946      2.00000
     20       5.3274      0.00000
     21       5.6754      0.00000
     22       5.7287      0.00000
     23       7.3901      0.00000

 k-point    14 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -29.7542      2.00000
      2     -29.6623      2.00000
      3     -29.6618      2.00000
      4     -21.7562      2.00000
      5     -13.8441      2.00000
      6     -13.1222      2.00000
      7     -13.0001      2.00000
      8      -6.9833      2.00000
      9      -6.8855      2.00000
     10      -6.8103      2.00000
     11       0.2734      2.00000
     12       0.6081      2.00000
     13       0.7144      2.00000
     14       1.2335      2.00000
     15       1.3855      2.00000
     16       1.8102      2.00000
     17       1.9821      2.00000
     18       2.6140      2.00000
     19       2.6549      2.00000
     20       5.4210      0.00000
     21       5.5853      0.00000
     22       5.5989      0.00000
     23       7.6263      0.00000

 k-point    15 :      -0.1429    0.0000    0.1429
  band No.  band energies     occupation 
      1     -29.7640      2.00000
      2     -29.6621      2.00000
      3     -29.6525      2.00000
      4     -21.7564      2.00000
      5     -13.7965      2.00000
      6     -13.1812      2.00000
      7     -12.9876      2.00000
      8      -6.9710      2.00000
      9      -6.9204      2.00000
     10      -6.7875      2.00000
     11       0.2773      2.00000
     12       0.5331      2.00000
     13       0.6982      2.00000
     14       1.1478      2.00000
     15       1.3797      2.00000
     16       1.9554      2.00000
     17       2.1411      2.00000
     18       2.5064      2.00000
     19       2.5946      2.00000
     20       5.3274      0.00000
     21       5.6754      0.00000
     22       5.7287      0.00000
     23       7.3901      0.00000

 k-point    16 :       0.0000   -0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.7640      2.00000
      2     -29.6621      2.00000
      3     -29.6525      2.00000
      4     -21.7564      2.00000
      5     -13.7965      2.00000
      6     -13.1812      2.00000
      7     -12.9876      2.00000
      8      -6.9710      2.00000
      9      -6.9204      2.00000
     10      -6.7875      2.00000
     11       0.2773      2.00000
     12       0.5331      2.00000
     13       0.6982      2.00000
     14       1.1478      2.00000
     15       1.3797      2.00000
     16       1.9554      2.00000
     17       2.1411      2.00000
     18       2.5064      2.00000
     19       2.5946      2.00000
     20       5.3274      0.00000
     21       5.6754      0.00000
     22       5.7287      0.00000
     23       7.3901      0.00000

 k-point    17 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -29.7534      2.00000
      2     -29.6826      2.00000
      3     -29.6612      2.00000
      4     -21.7122      2.00000
      5     -13.8923      2.00000
      6     -13.0830      2.00000
      7     -12.9306      2.00000
      8      -6.9481      2.00000
      9      -6.8175      2.00000
     10      -6.7124      2.00000
     11      -0.2746      2.00000
     12       0.3565      2.00000
     13       0.5995      2.00000
     14       0.8532      2.00000
     15       1.0368      2.00000
     16       1.3953      2.00000
     17       1.8685      2.00000
     18       2.3408      2.00000
     19       2.4789      2.00000
     20       5.5467      0.00000
     21       6.0920      0.00000
     22       6.1269      0.00000
     23       7.6512      0.00000

 k-point    18 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1     -29.7631      2.00000
      2     -29.6826      2.00000
      3     -29.6518      2.00000
      4     -21.7124      2.00000
      5     -13.8579      2.00000
      6     -13.1298      2.00000
      7     -12.9153      2.00000
      8      -6.9300      2.00000
      9      -6.8496      2.00000
     10      -6.7005      2.00000
     11      -0.2524      2.00000
     12       0.2884      2.00000
     13       0.4919      2.00000
     14       0.6602      2.00000
     15       1.2255      2.00000
     16       1.6719      2.00000
     17       1.9617      2.00000
     18       2.1491      2.00000
     19       2.4001      2.00000
     20       5.6841      0.00000
     21       6.0522      0.00000
     22       6.1709      0.00000
     23       7.5475      0.00000

 k-point    19 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1     -29.7850      2.00000
      2     -29.6611      2.00000
      3     -29.6517      2.00000
      4     -21.7127      2.00000
      5     -13.7628      2.00000
      6     -13.1687      2.00000
      7     -12.9707      2.00000
      8      -6.9451      2.00000
      9      -6.8529      2.00000
     10      -6.6789      2.00000
     11      -0.4125      2.00000
     12       0.3101      2.00000
     13       0.5850      2.00000
     14       0.7029      2.00000
     15       1.0181      2.00000
     16       1.6662      2.00000
     17       1.9827      2.00000
     18       2.3441      2.00000
     19       2.4367      2.00000
     20       5.3825      0.00000
     21       6.2475      0.00000
     22       6.2747      0.00000
     23       7.4331      0.00000

 k-point    20 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -29.7534      2.00000
      2     -29.6826      2.00000
      3     -29.6612      2.00000
      4     -21.7122      2.00000
      5     -13.8923      2.00000
      6     -13.0831      2.00000
      7     -12.9306      2.00000
      8      -6.9481      2.00000
      9      -6.8175      2.00000
     10      -6.7124      2.00000
     11      -0.2746      2.00000
     12       0.3565      2.00000
     13       0.5995      2.00000
     14       0.8532      2.00000
     15       1.0368      2.00000
     16       1.3953      2.00000
     17       1.8685      2.00000
     18       2.3408      2.00000
     19       2.4789      2.00000
     20       5.5467      0.00000
     21       6.0920      0.00000
     22       6.1269      0.00000
     23       7.6512      0.00000

 k-point    21 :      -0.2857    0.0000    0.1429
  band No.  band energies     occupation 
      1     -29.7631      2.00000
      2     -29.6826      2.00000
      3     -29.6518      2.00000
      4     -21.7124      2.00000
      5     -13.8579      2.00000
      6     -13.1298      2.00000
      7     -12.9153      2.00000
      8      -6.9300      2.00000
      9      -6.8496      2.00000
     10      -6.7005      2.00000
     11      -0.2524      2.00000
     12       0.2884      2.00000
     13       0.4919      2.00000
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    28 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    30 :       0.0000    0.4286    0.1429
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 k-point    32 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    33 :      -0.4286    0.0000    0.1429
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 k-point    34 :       0.0000    0.1429    0.4286
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 k-point    35 :       0.0000   -0.4286    0.1429
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 k-point    37 :       0.4286    0.0000    0.1429
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 k-point    38 :       0.0000   -0.1429    0.4286
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 k-point    39 :       0.4286   -0.1429    0.0000
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 k-point    40 :       0.1429    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    41 :       0.2857    0.2857    0.0000
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 k-point    42 :       0.0000    0.2857    0.2857
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 k-point    43 :       0.2857    0.0000    0.2857
  band No.  band energies     occupation 
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 k-point    44 :      -0.2857    0.2857    0.0000
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 k-point    45 :      -0.2857    0.0000    0.2857
  band No.  band energies     occupation 
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 k-point    46 :       0.0000   -0.2857    0.2857
  band No.  band energies     occupation 
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 k-point    47 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    48 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
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 k-point    49 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
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 k-point    50 :      -0.2857    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    51 :      -0.4286    0.0000    0.2857
  band No.  band energies     occupation 
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 k-point    52 :       0.0000    0.2857    0.4286
  band No.  band energies     occupation 
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 k-point    53 :       0.0000   -0.4286    0.2857
  band No.  band energies     occupation 
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 k-point    54 :      -0.2857    0.0000    0.4286
  band No.  band energies     occupation 
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 k-point    55 :       0.4286    0.0000    0.2857
  band No.  band energies     occupation 
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 k-point    56 :       0.0000   -0.2857    0.4286
  band No.  band energies     occupation 
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 k-point    57 :       0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    58 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    59 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    60 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
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 k-point    61 :       0.4286    0.0000    0.4286
  band No.  band energies     occupation 
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 k-point    62 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    63 :      -0.4286    0.0000    0.4286
  band No.  band energies     occupation 
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     20       6.5562      0.00000
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 k-point    64 :       0.0000   -0.4286    0.4286
  band No.  band energies     occupation 
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     20       6.5562      0.00000
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     22       7.0033      0.00000
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 k-point    65 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.7636      2.00000
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     10      -6.6818      2.00000
     11       0.0855      2.00000
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     20       5.5481      0.00000
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 k-point    66 :      -0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.7636      2.00000
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     10      -6.6818      2.00000
     11       0.0855      2.00000
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     20       5.5481      0.00000
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 k-point    67 :      -0.1429   -0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.7636      2.00000
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     11       0.0855      2.00000
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     20       5.5481      0.00000
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 k-point    68 :       0.1429   -0.1429    0.1429
  band No.  band energies     occupation 
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     10      -6.6818      2.00000
     11       0.0855      2.00000
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     14       1.0968      2.00000
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     16       1.6970      2.00000
     17       2.0986      2.00000
     18       2.4846      2.00000
     19       2.5649      2.00000
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 k-point    69 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
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 k-point    70 :       0.1429    0.2857    0.1429
  band No.  band energies     occupation 
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 k-point    71 :       0.1429    0.1429    0.2857
  band No.  band energies     occupation 
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 k-point    72 :      -0.1429    0.2857    0.1429
  band No.  band energies     occupation 
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 k-point    73 :      -0.2857    0.1429    0.1429
  band No.  band energies     occupation 
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 k-point    74 :      -0.1429    0.1429    0.2857
  band No.  band energies     occupation 
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 k-point    75 :      -0.2857   -0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.7627      2.00000
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 k-point    76 :      -0.1429   -0.2857    0.1429
  band No.  band energies     occupation 
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 k-point    77 :      -0.1429   -0.1429    0.2857
  band No.  band energies     occupation 
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 k-point    78 :       0.1429   -0.2857    0.1429
  band No.  band energies     occupation 
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 k-point    79 :       0.2857   -0.1429    0.1429
  band No.  band energies     occupation 
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 k-point    80 :       0.1429   -0.1429    0.2857
  band No.  band energies     occupation 
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 k-point    81 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
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 k-point    82 :       0.1429    0.4286    0.1429
  band No.  band energies     occupation 
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 k-point    83 :       0.1429    0.1429    0.4286
  band No.  band energies     occupation 
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 k-point    84 :      -0.1429    0.4286    0.1429
  band No.  band energies     occupation 
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 k-point    85 :      -0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.7620      2.00000
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 k-point    86 :      -0.1429    0.1429    0.4286
  band No.  band energies     occupation 
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 k-point    87 :      -0.4286   -0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.7620      2.00000
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 k-point    88 :      -0.1429   -0.4286    0.1429
  band No.  band energies     occupation 
      1     -29.7620      2.00000
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 k-point    89 :      -0.1429   -0.1429    0.4286
  band No.  band energies     occupation 
      1     -29.8012      2.00000
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     11      -0.9736      2.00000
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 k-point    90 :       0.1429   -0.4286    0.1429
  band No.  band energies     occupation 
      1     -29.7620      2.00000
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     20       5.8462      0.00000
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 k-point    91 :       0.4286   -0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.7620      2.00000
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     20       5.8462      0.00000
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 k-point    92 :       0.1429   -0.1429    0.4286
  band No.  band energies     occupation 
      1     -29.8012      2.00000
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     10      -6.6596      2.00000
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     14       0.3853      2.00000
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     19       2.2234      2.00000
     20       5.6845      0.00000
     21       6.6910      0.00000
     22       6.7321      0.00000
     23       7.8842      0.00000

 k-point    93 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1     -29.7618      2.00000
      2     -29.6814      2.00000
      3     -29.6807      2.00000
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     10      -6.5968      2.00000
     11      -0.5925      2.00000
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     19       2.6751      2.00000
     20       6.1869      0.00000
     21       6.3242      0.00000
     22       6.4456      0.00000
     23       8.4125      0.00000

 k-point    94 :       0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7834      2.00000
      2     -29.6810      2.00000
      3     -29.6599      2.00000
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      9      -7.0179      2.00000
     10      -6.6019      2.00000
     11      -0.6157      2.00000
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     13       0.1123      2.00000
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     18       2.3520      2.00000
     19       2.5102      2.00000
     20       6.1706      0.00000
     21       6.3501      0.00000
     22       6.5142      0.00000
     23       8.3408      0.00000

 k-point    95 :       0.2857    0.1429    0.2857
  band No.  band energies     occupation 
      1     -29.7834      2.00000
      2     -29.6810      2.00000
      3     -29.6599      2.00000
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      9      -7.0179      2.00000
     10      -6.6019      2.00000
     11      -0.6157      2.00000
     12      -0.2366      2.00000
     13       0.1123      2.00000
     14       0.4991      2.00000
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     16       1.1858      2.00000
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     18       2.3520      2.00000
     19       2.5102      2.00000
     20       6.1706      0.00000
     21       6.3501      0.00000
     22       6.5142      0.00000
     23       8.3408      0.00000

 k-point    96 :      -0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1     -29.7618      2.00000
      2     -29.6814      2.00000
      3     -29.6807      2.00000
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      9      -7.0140      2.00000
     10      -6.5968      2.00000
     11      -0.5925      2.00000
     12      -0.0058      2.00000
     13       0.1092      2.00000
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     16       0.9007      2.00000
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     18       2.1464      2.00000
     19       2.6751      2.00000
     20       6.1869      0.00000
     21       6.3242      0.00000
     22       6.4456      0.00000
     23       8.4125      0.00000

 k-point    97 :      -0.2857    0.1429    0.2857
  band No.  band energies     occupation 
      1     -29.7834      2.00000
      2     -29.6810      2.00000
      3     -29.6599      2.00000
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      9      -7.0179      2.00000
     10      -6.6019      2.00000
     11      -0.6157      2.00000
     12      -0.2366      2.00000
     13       0.1123      2.00000
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     16       1.1858      2.00000
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     18       2.3520      2.00000
     19       2.5102      2.00000
     20       6.1706      0.00000
     21       6.3501      0.00000
     22       6.5142      0.00000
     23       8.3408      0.00000

 k-point    98 :      -0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7834      2.00000
      2     -29.6810      2.00000
      3     -29.6599      2.00000
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      9      -7.0179      2.00000
     10      -6.6019      2.00000
     11      -0.6157      2.00000
     12      -0.2366      2.00000
     13       0.1123      2.00000
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     16       1.1858      2.00000
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     18       2.3520      2.00000
     19       2.5102      2.00000
     20       6.1706      0.00000
     21       6.3501      0.00000
     22       6.5142      0.00000
     23       8.3408      0.00000

 k-point    99 :      -0.2857   -0.2857    0.1429
  band No.  band energies     occupation 
      1     -29.7618      2.00000
      2     -29.6814      2.00000
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     10      -6.5968      2.00000
     11      -0.5925      2.00000
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     13       0.1092      2.00000
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     20       6.1869      0.00000
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     22       6.4456      0.00000
     23       8.4125      0.00000

 k-point   100 :      -0.1429   -0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7834      2.00000
      2     -29.6810      2.00000
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     10      -6.6019      2.00000
     11      -0.6157      2.00000
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     13       0.1123      2.00000
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     20       6.1706      0.00000
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     22       6.5142      0.00000
     23       8.3408      0.00000

 k-point   101 :      -0.2857   -0.1429    0.2857
  band No.  band energies     occupation 
      1     -29.7834      2.00000
      2     -29.6810      2.00000
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     10      -6.6019      2.00000
     11      -0.6157      2.00000
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     20       6.1706      0.00000
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     22       6.5142      0.00000
     23       8.3408      0.00000

 k-point   102 :       0.2857   -0.2857    0.1429
  band No.  band energies     occupation 
      1     -29.7618      2.00000
      2     -29.6814      2.00000
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     10      -6.5968      2.00000
     11      -0.5925      2.00000
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     20       6.1869      0.00000
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     22       6.4456      0.00000
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 k-point   103 :       0.2857   -0.1429    0.2857
  band No.  band energies     occupation 
      1     -29.7834      2.00000
      2     -29.6810      2.00000
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     10      -6.6019      2.00000
     11      -0.6157      2.00000
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     20       6.1706      0.00000
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     22       6.5142      0.00000
     23       8.3408      0.00000

 k-point   104 :       0.1429   -0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7834      2.00000
      2     -29.6810      2.00000
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     10      -6.6019      2.00000
     11      -0.6157      2.00000
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     20       6.1706      0.00000
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     22       6.5142      0.00000
     23       8.3408      0.00000

 k-point   105 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -29.7611      2.00000
      2     -29.6972      2.00000
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     11      -0.8620      2.00000
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     20       6.2979      0.00000
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     22       6.7698      0.00000
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 k-point   106 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7825      2.00000
      2     -29.6972      2.00000
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     10      -6.7074      2.00000
     11      -0.8475      2.00000
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     20       6.3686      0.00000
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     22       6.8297      0.00000
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 k-point   107 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1     -29.7999      2.00000
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     10      -6.7214      2.00000
     11      -0.9971      2.00000
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     19       2.5768      2.00000
     20       6.2332      0.00000
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     22       6.8462      0.00000
     23       8.3705      0.00000

 k-point   108 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1     -29.7611      2.00000
      2     -29.6972      2.00000
      3     -29.6802      2.00000
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      8      -7.1039      2.00000
      9      -6.9935      2.00000
     10      -6.6962      2.00000
     11      -0.8619      2.00000
     12      -0.2498      2.00000
     13      -0.1097      2.00000
     14       0.3849      2.00000
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     16       1.0068      2.00000
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     18       2.0717      2.00000
     19       2.7591      2.00000
     20       6.2979      0.00000
     21       6.7009      0.00000
     22       6.7698      0.00000
     23       8.4087      0.00000

 k-point   109 :      -0.4286    0.1429    0.2857
  band No.  band energies     occupation 
      1     -29.7825      2.00000
      2     -29.6972      2.00000
      3     -29.6593      2.00000
      4     -21.6330      2.00000
      5     -13.6180      2.00000
      6     -13.0732      2.00000
      7     -12.8866      2.00000
      8      -7.0881      2.00000
      9      -7.0070      2.00000
     10      -6.7074      2.00000
     11      -0.8475      2.00000
     12      -0.4058      2.00000
     13      -0.2211      2.00000
     14       0.2886      2.00000
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     16       1.1225      2.00000
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     18       2.2661      2.00000
     19       2.5992      2.00000
     20       6.3686      0.00000
     21       6.6302      0.00000
     22       6.8297      0.00000
     23       8.4237      0.00000

 k-point   110 :      -0.1429    0.2857    0.4286
  band No.  band energies     occupation 
      1     -29.7999      2.00000
      2     -29.6801      2.00000
      3     -29.6593      2.00000
      4     -21.6333      2.00000
      5     -13.5109      2.00000
      6     -13.1473      2.00000
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      8      -7.1196      2.00000
      9      -6.9620      2.00000
     10      -6.7214      2.00000
     11      -0.9971      2.00000
     12      -0.4836      2.00000
     13      -0.0734      2.00000
     14       0.3906      2.00000
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     16       1.2849      2.00000
     17       2.0676      2.00000
     18       2.2594      2.00000
     19       2.5768      2.00000
     20       6.2332      0.00000
     21       6.7520      0.00000
     22       6.8462      0.00000
     23       8.3705      0.00000

 k-point   111 :      -0.4286   -0.2857    0.1429
  band No.  band energies     occupation 
      1     -29.7611      2.00000
      2     -29.6972      2.00000
      3     -29.6802      2.00000
      4     -21.6326      2.00000
      5     -13.6927      2.00000
      6     -13.0002      2.00000
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      8      -7.1039      2.00000
      9      -6.9935      2.00000
     10      -6.6962      2.00000
     11      -0.8620      2.00000
     12      -0.2498      2.00000
     13      -0.1097      2.00000
     14       0.3849      2.00000
     15       0.6160      2.00000
     16       1.0068      2.00000
     17       1.9872      2.00000
     18       2.0717      2.00000
     19       2.7591      2.00000
     20       6.2979      0.00000
     21       6.7009      0.00000
     22       6.7698      0.00000
     23       8.4087      0.00000

 k-point   112 :      -0.1429   -0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7825      2.00000
      2     -29.6972      2.00000
      3     -29.6593      2.00000
      4     -21.6330      2.00000
      5     -13.6180      2.00000
      6     -13.0733      2.00000
      7     -12.8865      2.00000
      8      -7.0881      2.00000
      9      -7.0070      2.00000
     10      -6.7074      2.00000
     11      -0.8475      2.00000
     12      -0.4058      2.00000
     13      -0.2211      2.00000
     14       0.2885      2.00000
     15       0.7274      2.00000
     16       1.1224      2.00000
     17       2.0609      2.00000
     18       2.2661      2.00000
     19       2.5993      2.00000
     20       6.3686      0.00000
     21       6.6302      0.00000
     22       6.8297      0.00000
     23       8.4236      0.00000

 k-point   113 :      -0.2857   -0.1429    0.4286
  band No.  band energies     occupation 
      1     -29.7999      2.00000
      2     -29.6801      2.00000
      3     -29.6593      2.00000
      4     -21.6333      2.00000
      5     -13.5109      2.00000
      6     -13.1473      2.00000
      7     -12.9168      2.00000
      8      -7.1196      2.00000
      9      -6.9620      2.00000
     10      -6.7214      2.00000
     11      -0.9971      2.00000
     12      -0.4836      2.00000
     13      -0.0735      2.00000
     14       0.3906      2.00000
     15       0.5606      2.00000
     16       1.2849      2.00000
     17       2.0676      2.00000
     18       2.2594      2.00000
     19       2.5768      2.00000
     20       6.2332      0.00000
     21       6.7520      0.00000
     22       6.8462      0.00000
     23       8.3705      0.00000

 k-point   114 :       0.2857   -0.4286    0.1429
  band No.  band energies     occupation 
      1     -29.7611      2.00000
      2     -29.6972      2.00000
      3     -29.6802      2.00000
      4     -21.6326      2.00000
      5     -13.6927      2.00000
      6     -13.0002      2.00000
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      8      -7.1039      2.00000
      9      -6.9935      2.00000
     10      -6.6962      2.00000
     11      -0.8619      2.00000
     12      -0.2498      2.00000
     13      -0.1097      2.00000
     14       0.3849      2.00000
     15       0.6160      2.00000
     16       1.0068      2.00000
     17       1.9872      2.00000
     18       2.0717      2.00000
     19       2.7591      2.00000
     20       6.2979      0.00000
     21       6.7009      0.00000
     22       6.7698      0.00000
     23       8.4087      0.00000

 k-point   115 :       0.4286   -0.1429    0.2857
  band No.  band energies     occupation 
      1     -29.7825      2.00000
      2     -29.6972      2.00000
      3     -29.6593      2.00000
      4     -21.6330      2.00000
      5     -13.6180      2.00000
      6     -13.0732      2.00000
      7     -12.8866      2.00000
      8      -7.0881      2.00000
      9      -7.0070      2.00000
     10      -6.7074      2.00000
     11      -0.8475      2.00000
     12      -0.4058      2.00000
     13      -0.2211      2.00000
     14       0.2886      2.00000
     15       0.7274      2.00000
     16       1.1225      2.00000
     17       2.0610      2.00000
     18       2.2661      2.00000
     19       2.5992      2.00000
     20       6.3686      0.00000
     21       6.6302      0.00000
     22       6.8297      0.00000
     23       8.4237      0.00000

 k-point   116 :       0.1429   -0.2857    0.4286
  band No.  band energies     occupation 
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 k-point   117 :       0.1429   -0.4286   -0.2857
  band No.  band energies     occupation 
      1     -29.7825      2.00000
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 k-point   118 :       0.2857   -0.1429   -0.4286
  band No.  band energies     occupation 
      1     -29.7999      2.00000
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 k-point   119 :       0.4286   -0.2857   -0.1429
  band No.  band energies     occupation 
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 k-point   120 :       0.1429    0.2857   -0.4286
  band No.  band energies     occupation 
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 k-point   121 :       0.2857    0.4286   -0.1429
  band No.  band energies     occupation 
      1     -29.7611      2.00000
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 k-point   122 :       0.4286    0.1429   -0.2857
  band No.  band energies     occupation 
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 k-point   123 :      -0.2857    0.1429   -0.4286
  band No.  band energies     occupation 
      1     -29.7999      2.00000
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 k-point   124 :      -0.4286    0.2857   -0.1429
  band No.  band energies     occupation 
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 k-point   125 :      -0.1429    0.4286   -0.2857
  band No.  band energies     occupation 
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 k-point   126 :      -0.4286   -0.1429   -0.2857
  band No.  band energies     occupation 
      1     -29.7825      2.00000
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 k-point   127 :      -0.2857   -0.4286   -0.1429
  band No.  band energies     occupation 
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 k-point   128 :      -0.1429   -0.2857   -0.4286
  band No.  band energies     occupation 
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 k-point   129 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
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 k-point   130 :       0.1429    0.4286    0.4286
  band No.  band energies     occupation 
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 k-point   131 :       0.4286    0.1429    0.4286
  band No.  band energies     occupation 
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 k-point   132 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
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 k-point   133 :      -0.4286    0.1429    0.4286
  band No.  band energies     occupation 
      1     -29.7989      2.00000
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 k-point   134 :      -0.1429    0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7989      2.00000
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 k-point   135 :      -0.4286   -0.4286    0.1429
  band No.  band energies     occupation 
      1     -29.7605      2.00000
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 k-point   136 :      -0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7989      2.00000
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 k-point   137 :      -0.4286   -0.1429    0.4286
  band No.  band energies     occupation 
      1     -29.7989      2.00000
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 k-point   138 :       0.4286   -0.4286    0.1429
  band No.  band energies     occupation 
      1     -29.7605      2.00000
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 k-point   139 :       0.4286   -0.1429    0.4286
  band No.  band energies     occupation 
      1     -29.7989      2.00000
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     20       6.6604      0.00000
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 k-point   140 :       0.1429   -0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7989      2.00000
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     20       6.6604      0.00000
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     23       8.4860      0.00000

 k-point   141 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7824      2.00000
      2     -29.6803      2.00000
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     10      -6.6936      2.00000
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     20       6.5042      0.00000
     21       6.6106      0.00000
     22       6.6296      0.00000
     23       9.3321      0.00000

 k-point   142 :      -0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7824      2.00000
      2     -29.6803      2.00000
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      9      -7.2015      2.00000
     10      -6.6936      2.00000
     11      -0.7018      2.00000
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     19       2.6484      2.00000
     20       6.5042      0.00000
     21       6.6106      0.00000
     22       6.6296      0.00000
     23       9.3277      0.00000

 k-point   143 :      -0.2857   -0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7824      2.00000
      2     -29.6803      2.00000
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      9      -7.2015      2.00000
     10      -6.6936      2.00000
     11      -0.7018      2.00000
     12      -0.2256      2.00000
     13      -0.0210      2.00000
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     20       6.5042      0.00000
     21       6.6106      0.00000
     22       6.6296      0.00000
     23       9.3272      0.00000

 k-point   144 :       0.2857   -0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7824      2.00000
      2     -29.6803      2.00000
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     10      -6.6936      2.00000
     11      -0.7018      2.00000
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     20       6.5042      0.00000
     21       6.6106      0.00000
     22       6.6296      0.00000
     23       9.3716      0.00000

 k-point   145 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7816      2.00000
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     10      -6.9003      2.00000
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     20       6.6776      0.00000
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     22       6.9277      0.00000
     23       9.3259      0.00000

 k-point   146 :       0.2857    0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7816      2.00000
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     20       6.6776      0.00000
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     22       6.9278      0.00000
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 k-point   147 :       0.2857    0.2857    0.4286
  band No.  band energies     occupation 
      1     -29.7988      2.00000
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 k-point   148 :      -0.2857    0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7816      2.00000
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 k-point   149 :      -0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7816      2.00000
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 k-point   150 :      -0.2857    0.2857    0.4286
  band No.  band energies     occupation 
      1     -29.7988      2.00000
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 k-point   151 :      -0.4286   -0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7816      2.00000
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 k-point   152 :      -0.2857   -0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7816      2.00000
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 k-point   153 :      -0.2857   -0.2857    0.4286
  band No.  band energies     occupation 
      1     -29.7988      2.00000
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 k-point   154 :       0.2857   -0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7816      2.00000
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     20       6.6776      0.00000
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 k-point   155 :       0.4286   -0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.7816      2.00000
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     20       6.6776      0.00000
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     22       6.9277      0.00000
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 k-point   156 :       0.2857   -0.2857    0.4286
  band No.  band energies     occupation 
      1     -29.7988      2.00000
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     11      -1.0090      2.00000
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     20       6.5962      0.00000
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 k-point   157 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7808      2.00000
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     10      -7.1561      2.00000
     11      -1.0473      2.00000
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     20       6.9912      0.00000
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     22       7.0871      0.00000
     23       9.3678      0.00000

 k-point   158 :       0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7979      2.00000
      2     -29.6952      2.00000
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     10      -7.1717      2.00000
     11      -1.0968      2.00000
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     13      -0.0896      2.00000
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     20       6.9177      0.00000
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     22       7.1533      0.00000
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 k-point   159 :       0.4286    0.2857    0.4286
  band No.  band energies     occupation 
      1     -29.7979      2.00000
      2     -29.6952      2.00000
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     10      -7.1717      2.00000
     11      -1.0968      2.00000
     12      -0.6031      2.00000
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     14       0.0183      2.00000
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     20       6.9177      0.00000
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     22       7.1533      0.00000
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 k-point   160 :      -0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7808      2.00000
      2     -29.6952      2.00000
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     10      -7.1561      2.00000
     11      -1.0473      2.00000
     12      -0.4888      2.00000
     13      -0.1719      2.00000
     14       0.1360      2.00000
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     16       0.5916      2.00000
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     18       2.5210      2.00000
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     20       6.9912      0.00000
     21       7.0018      0.00000
     22       7.0871      0.00000
     23       9.3678      0.00000

 k-point   161 :      -0.4286    0.2857    0.4286
  band No.  band energies     occupation 
      1     -29.7979      2.00000
      2     -29.6952      2.00000
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     10      -7.1717      2.00000
     11      -1.0968      2.00000
     12      -0.6031      2.00000
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     14       0.0183      2.00000
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     18       2.6971      2.00000
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     20       6.9177      0.00000
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     22       7.1533      0.00000
     23       9.4746      0.00000

 k-point   162 :      -0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7979      2.00000
      2     -29.6952      2.00000
      3     -29.6785      2.00000
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     10      -7.1717      2.00000
     11      -1.0968      2.00000
     12      -0.6031      2.00000
     13      -0.0896      2.00000
     14       0.0183      2.00000
     15       0.5180      2.00000
     16       0.7315      2.00000
     17       2.5741      2.00000
     18       2.6971      2.00000
     19       2.8840      2.00000
     20       6.9177      0.00000
     21       7.0043      0.00000
     22       7.1533      0.00000
     23       9.4746      0.00000

 k-point   163 :      -0.4286   -0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7808      2.00000
      2     -29.6952      2.00000
      3     -29.6951      2.00000
      4     -21.5813      2.00000
      5     -13.3264      2.00000
      6     -12.8939      2.00000
      7     -12.8771      2.00000
      8      -7.4100      2.00000
      9      -7.3924      2.00000
     10      -7.1561      2.00000
     11      -1.0473      2.00000
     12      -0.4888      2.00000
     13      -0.1719      2.00000
     14       0.1360      2.00000
     15       0.5486      2.00000
     16       0.5916      2.00000
     17       2.4769      2.00000
     18       2.5210      2.00000
     19       3.0514      2.00000
     20       6.9912      0.00000
     21       7.0018      0.00000
     22       7.0871      0.00000
     23       9.3678      0.00000

 k-point   164 :      -0.2857   -0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7979      2.00000
      2     -29.6952      2.00000
      3     -29.6785      2.00000
      4     -21.5816      2.00000
      5     -13.2003      2.00000
      6     -13.0237      2.00000
      7     -12.8642      2.00000
      8      -7.4197      2.00000
      9      -7.3756      2.00000
     10      -7.1717      2.00000
     11      -1.0968      2.00000
     12      -0.6031      2.00000
     13      -0.0896      2.00000
     14       0.0183      2.00000
     15       0.5180      2.00000
     16       0.7315      2.00000
     17       2.5741      2.00000
     18       2.6971      2.00000
     19       2.8840      2.00000
     20       6.9177      0.00000
     21       7.0043      0.00000
     22       7.1533      0.00000
     23       9.4746      0.00000

 k-point   165 :      -0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1     -29.7979      2.00000
      2     -29.6952      2.00000
      3     -29.6785      2.00000
      4     -21.5816      2.00000
      5     -13.2003      2.00000
      6     -13.0237      2.00000
      7     -12.8642      2.00000
      8      -7.4197      2.00000
      9      -7.3756      2.00000
     10      -7.1717      2.00000
     11      -1.0968      2.00000
     12      -0.6031      2.00000
     13      -0.0896      2.00000
     14       0.0183      2.00000
     15       0.5180      2.00000
     16       0.7315      2.00000
     17       2.5742      2.00000
     18       2.6971      2.00000
     19       2.8840      2.00000
     20       6.9177      0.00000
     21       7.0043      0.00000
     22       7.1533      0.00000
     23       9.4746      0.00000

 k-point   166 :       0.4286   -0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.7808      2.00000
      2     -29.6952      2.00000
      3     -29.6951      2.00000
      4     -21.5813      2.00000
      5     -13.3264      2.00000
      6     -12.8939      2.00000
      7     -12.8771      2.00000
      8      -7.4100      2.00000
      9      -7.3924      2.00000
     10      -7.1561      2.00000
     11      -1.0473      2.00000
     12      -0.4888      2.00000
     13      -0.1719      2.00000
     14       0.1360      2.00000
     15       0.5486      2.00000
     16       0.5916      2.00000
     17       2.4769      2.00000
     18       2.5210      2.00000
     19       3.0514      2.00000
     20       6.9912      0.00000
     21       7.0018      0.00000
     22       7.0871      0.00000
     23       9.3678      0.00000

 k-point   167 :       0.4286   -0.2857    0.4286
  band No.  band energies     occupation 
      1     -29.7979      2.00000
      2     -29.6952      2.00000
      3     -29.6785      2.00000
      4     -21.5816      2.00000
      5     -13.2003      2.00000
      6     -13.0237      2.00000
      7     -12.8642      2.00000
      8      -7.4197      2.00000
      9      -7.3756      2.00000
     10      -7.1717      2.00000
     11      -1.0968      2.00000
     12      -0.6031      2.00000
     13      -0.0896      2.00000
     14       0.0183      2.00000
     15       0.5180      2.00000
     16       0.7315      2.00000
     17       2.5742      2.00000
     18       2.6971      2.00000
     19       2.8840      2.00000
     20       6.9177      0.00000
     21       7.0043      0.00000
     22       7.1533      0.00000
     23       9.4746      0.00000

 k-point   168 :       0.2857   -0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7979      2.00000
      2     -29.6952      2.00000
      3     -29.6785      2.00000
      4     -21.5816      2.00000
      5     -13.2003      2.00000
      6     -13.0237      2.00000
      7     -12.8642      2.00000
      8      -7.4197      2.00000
      9      -7.3756      2.00000
     10      -7.1717      2.00000
     11      -1.0968      2.00000
     12      -0.6031      2.00000
     13      -0.0896      2.00000
     14       0.0183      2.00000
     15       0.5180      2.00000
     16       0.7315      2.00000
     17       2.5741      2.00000
     18       2.6971      2.00000
     19       2.8840      2.00000
     20       6.9177      0.00000
     21       7.0043      0.00000
     22       7.1533      0.00000
     23       9.4746      0.00000

 k-point   169 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7971      2.00000
      2     -29.6944      2.00000
      3     -29.6943      2.00000
      4     -21.5598      2.00000
      5     -13.1212      2.00000
      6     -12.8674      2.00000
      7     -12.8191      2.00000
      8      -7.5937      2.00000
      9      -7.5762      2.00000
     10      -7.4727      2.00000
     11      -1.2017      2.00000
     12      -0.6443      2.00000
     13      -0.4835      2.00000
     14       0.4083      2.00000
     15       0.5542      2.00000
     16       0.7219      2.00000
     17       2.8566      2.00000
     18       2.8833      2.00000
     19       3.0597      2.00000
     20       7.1611      0.00000
     21       7.2350      0.00000
     22       7.2372      0.00000
     23       9.6380      0.00000

 k-point   170 :      -0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7971      2.00000
      2     -29.6944      2.00000
      3     -29.6943      2.00000
      4     -21.5598      2.00000
      5     -13.1212      2.00000
      6     -12.8674      2.00000
      7     -12.8191      2.00000
      8      -7.5937      2.00000
      9      -7.5762      2.00000
     10      -7.4727      2.00000
     11      -1.2017      2.00000
     12      -0.6443      2.00000
     13      -0.4835      2.00000
     14       0.4083      2.00000
     15       0.5542      2.00000
     16       0.7219      2.00000
     17       2.8566      2.00000
     18       2.8833      2.00000
     19       3.0597      2.00000
     20       7.1611      0.00000
     21       7.2350      0.00000
     22       7.2372      0.00000
     23       9.6380      0.00000

 k-point   171 :      -0.4286   -0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7971      2.00000
      2     -29.6944      2.00000
      3     -29.6943      2.00000
      4     -21.5598      2.00000
      5     -13.1212      2.00000
      6     -12.8674      2.00000
      7     -12.8191      2.00000
      8      -7.5937      2.00000
      9      -7.5762      2.00000
     10      -7.4727      2.00000
     11      -1.2017      2.00000
     12      -0.6443      2.00000
     13      -0.4835      2.00000
     14       0.4083      2.00000
     15       0.5542      2.00000
     16       0.7219      2.00000
     17       2.8566      2.00000
     18       2.8833      2.00000
     19       3.0597      2.00000
     20       7.1611      0.00000
     21       7.2350      0.00000
     22       7.2372      0.00000
     23       9.6380      0.00000

 k-point   172 :       0.4286   -0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.7971      2.00000
      2     -29.6944      2.00000
      3     -29.6943      2.00000
      4     -21.5598      2.00000
      5     -13.1212      2.00000
      6     -12.8674      2.00000
      7     -12.8191      2.00000
      8      -7.5937      2.00000
      9      -7.5762      2.00000
     10      -7.4727      2.00000
     11      -1.2017      2.00000
     12      -0.6443      2.00000
     13      -0.4835      2.00000
     14       0.4083      2.00000
     15       0.5542      2.00000
     16       0.7219      2.00000
     17       2.8566      2.00000
     18       2.8833      2.00000
     19       3.0597      2.00000
     20       7.1611      0.00000
     21       7.2350      0.00000
     22       7.2372      0.00000
     23       9.6380      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
  1.103  -4.939   0.000  -0.004  -0.000   0.000  -0.000   0.000
 -4.939   0.618  -0.000   0.003   0.000   0.000  -0.001  -0.000
  0.000  -0.000  -7.705   0.000  -0.000   4.436   0.000  -0.000
 -0.004   0.003   0.000  -7.706  -0.000   0.000   4.434   0.000
 -0.000   0.000  -0.000  -0.000  -7.705  -0.000   0.000   4.436
  0.000   0.000   4.436   0.000  -0.000   6.800  -0.000   0.000
 -0.000  -0.001   0.000   4.434   0.000  -0.000   6.801   0.000
  0.000  -0.000  -0.000   0.000   4.436   0.000   0.000   6.800
 -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  -0.001   0.000   0.000
 -0.001   0.001  -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   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.001  -0.000  -0.002   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.004  -0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.001
 -0.002   0.406  -0.000  -0.014  -0.000  -0.000   0.003  -0.000   0.000  -0.000   0.019   0.000  -0.000  -0.000   0.000  -0.008
 -0.000  -0.000   2.021   0.000   0.000  -0.008  -0.000   0.000  -0.000  -0.023  -0.000  -0.000  -0.000   0.000   0.010   0.000
 -0.000  -0.014   0.000   2.022  -0.000   0.000  -0.010  -0.000  -0.000   0.000  -0.010  -0.000   0.000   0.000  -0.000   0.003
 -0.000  -0.000   0.000  -0.000   2.021   0.000  -0.000  -0.008   0.000  -0.000   0.000  -0.023  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.008   0.000   0.000   0.010   0.000  -0.000   0.000   0.007  -0.000   0.000   0.000  -0.000  -0.003   0.000
 -0.001   0.003  -0.000  -0.010  -0.000   0.000   0.011   0.000  -0.000   0.000   0.004   0.000  -0.000   0.000  -0.000  -0.002
 -0.000  -0.000   0.000  -0.000  -0.008  -0.000   0.000   0.010   0.000   0.000  -0.000   0.007   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   2.870   0.000   0.000  -0.000  -0.000  -1.534  -0.000  -0.000
 -0.000  -0.000  -0.023   0.000  -0.000   0.007   0.000   0.000   0.000   3.008   0.000   0.000  -0.000  -0.000  -1.597  -0.000
 -0.001   0.019  -0.000  -0.010   0.000  -0.000   0.004  -0.000   0.000   0.000   1.826  -0.000  -0.000  -0.000  -0.000  -0.967
 -0.000   0.000  -0.000  -0.000  -0.023   0.000   0.000   0.007  -0.000   0.000  -0.000   3.008  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   1.918   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -1.534  -0.000  -0.000   0.000   0.000   0.822   0.000   0.000
  0.000   0.000   0.010  -0.000   0.000  -0.003  -0.000  -0.000  -0.000  -1.597  -0.000  -0.000   0.000   0.000   0.850   0.000
 -0.001  -0.008   0.000   0.003  -0.000   0.000  -0.002   0.000  -0.000  -0.000  -0.967   0.000   0.000   0.000   0.000   0.513
  0.000  -0.000   0.000   0.000   0.010  -0.000  -0.000  -0.003   0.000  -0.000   0.000  -1.597   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -1.011  -0.000  -0.000  -0.000


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


     CALCP:  cpu time     52.2751: real time     52.2812
 
            Ionic dipole moment: p[ion]=(   -44.22000   -44.22000     3.40382 ) |e| Angst
 
 Total electronic dipole moment: p[elc]=(    -4.02000     4.02000    -2.02229 ) |e| Angst
 
 
    CHARGE:  cpu time      0.5441: real time      0.5441
    FORLOC:  cpu time      0.0050: real time      0.0050
    FORNL :  cpu time      2.1930: real time      2.1933
    STRESS:  cpu time      5.7017: real time      5.7023
    FORCOR:  cpu time      0.0084: real time      0.0084
    FORHAR:  cpu time      0.0024: real time      0.0024
    MIXING:  cpu time      0.0083: real time      0.0083
    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   257.92794   257.92794   257.92794
  Ewald    -842.21882  -842.21882  -823.96245    -0.00000     0.00000     0.00000
  Hartree   213.28310   213.28251   215.91834    -0.00000     0.00000     0.00000
  E(xc)    -171.67961  -171.67961  -171.66169     0.00000     0.00000     0.00000
  Local     -19.81995   -19.81935   -40.15690     0.00000     0.00000    -0.00000
  n-local  -128.01102  -128.01103  -128.06792    -0.00000     0.00000     0.00000
  augment    63.10446    63.10448    63.08419    -0.00000    -0.00000    -0.00000
  Kinetic   628.42674   628.42676   630.01117    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.01284     1.01287     3.09267    -0.00000    -0.00000    -0.00000
  in kB      24.97880    24.97969    76.27227    -0.00002    -0.00004    -0.00000
  external pressure =       42.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       64.96
      direct lattice vectors                 reciprocal lattice vectors
     4.020000000  0.000000000  0.000000000     0.248756219  0.000000000  0.000000000
     0.000000000  4.020000000  0.000000000     0.000000000  0.248756219  0.000000000
     0.000000000  0.000000000  4.020000000     0.000000000  0.000000000  0.248756219

  length of vectors
     4.020000000  4.020000000  4.020000000     0.248756219  0.248756219  0.248756219


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.301E-05 0.852E-06 -.112E+01   -.154E-13 0.958E-14 0.164E+01   -.123E-06 0.145E-06 -.475E+00   -.279E-05 -.164E-05 -.815E-03
   -.163E-04 0.703E-05 0.602E+02   0.910E-14 -.219E-14 -.604E+02   -.655E-05 0.258E-05 -.135E+00   0.220E-04 -.920E-05 0.635E-03
   -.233E-05 0.177E-05 -.839E+02   0.628E-14 -.967E-14 0.923E+02   -.150E-05 0.150E-05 -.795E+01   0.297E-05 -.390E-05 -.467E-02
   -.477E-05 -.319E-05 0.160E+02   0.107E-14 -.228E-14 -.168E+02   -.479E-05 -.199E-05 0.674E+00   0.100E-04 0.635E-05 0.128E-02
   0.445E-05 0.236E-05 0.160E+02   -.184E-14 0.499E-14 -.168E+02   0.324E-05 0.520E-05 0.674E+00   -.826E-05 -.819E-05 0.128E-02
 -----------------------------------------------------------------------------------------------
   -.160E-04 0.882E-05 0.722E+01   -.784E-15 0.425E-15 -.142E-13   -.972E-05 0.744E-05 -.722E+01   0.239E-04 -.166E-04 -.229E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00046         0.000000     -0.000001      0.039369
      2.01000      2.01000      2.08511        -0.000001      0.000000     -0.332596
      2.01000      2.01000      3.90000        -0.000000     -0.000001      0.471916
      2.01000      0.00000      1.95568         0.000001      0.000001     -0.089343
      0.00000      2.01000      1.95568        -0.000000     -0.000001     -0.089347
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000     -0.000184


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -39.89161067 eV

  energy  without entropy=      -39.89161067  energy(sigma->0) =      -39.89161067
 


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


    POTLOK:  cpu time      0.3010: real time      0.3011


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


     LOOP+:  cpu time    160.9622: real time    161.0144
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   327986. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :     143933. kBytes
   fftplans                                :       9204. kBytes
   grid                                    :      18497. kBytes
   one-center                              :         77. kBytes
   wavefun                                 :     126275. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      163.797
                            User time (sec):      162.376
                          System time (sec):        1.421
                         Elapsed time (sec):      163.896
  
                   Maximum memory used (kb):     1822148.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       564398
                          Major page faults:            0
                 Voluntary context switches:         5714
