 vasp.6.4.1 05Apr23 (build May 18 2023 13:19:41) complex                         
 executed on    LinuxNV_CrayMPICH date 2024.04.02  09:27:30
 running  128 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on  128 cores,    1 groups
 distr:  one band on NCORE=   8 cores,   16 groups


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


 INCAR:
   ALGO = Normal
   EDIFF = 1e-05
   ENAUG = 1360
   ENCUT = 680
   GGA = Pe
   HFSCREEN = 0.2
   ISMEAR = -5
   ISPIN = 2
   KPAR = 1
   KSPACING = 0.27504288819245254
   LAECHG = True
   LASPH = True
   LCHARG = True
   LDAU = False
   LELF = False
   LHFCALC = True
   LMIXTAU = True
   LORBIT = 11
   LREAL = False
   LVTOT = True
   LWAVE = False
   MAGMOM = 10*0.0
   NBANDS = 56
   NCORE = 8
   NELM = 200
   NSW = 0
   PREC = Accurate
   PRECFOCK = Fast
   SIGMA = 0.05
   SYMPREC = 1e-05

 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
 POTCAR:    PAW_PBE Pb_d 06Sep2000                
 POTCAR:    PAW_PBE O 08Apr2002                   
 WARNING: For LVTOT=.TRUE., VASP.5.x writes the TOTAL local potential to the
     file LOCPOT. If you want only the Hartree contributions, use LVHAR=.TRUE.
     instead. 

 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
   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 Pb_d 06Sep2000                
   VRHFIN =Pb:                                                                                      
   LEXCH  = PE                                                                                      
   EATOM  =  1661.6185 eV,  122.1255 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Pb_d 06Sep2000                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =  207.200; ZVAL   =   14.000    mass and valenz                                          
   RCORE  =    2.500    outmost cutoff radius                                                       
   RWIGS  =    3.260; RWIGS  =    1.725    wigner-seitz radius (au A)                               
   ENMAX  =  237.835; ENMIN  =  178.376 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  391.914                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.565    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.643    radius for radial grids                                                     
   RDEPT  =    2.092    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   16 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -88091.8466   2.0000                                                             
     2  0  0.50    -15753.4197   2.0000                                                             
     2  1  1.50    -13508.1797   6.0000                                                             
     3  0  0.50     -3781.7194   2.0000                                                             
     3  1  1.50     -3138.2529   6.0000                                                             
     3  2  2.50     -2483.2977  10.0000                                                             
     4  0  0.50      -856.2895   2.0000                                                             
     4  1  1.50      -645.4942   6.0000                                                             
     4  2  2.50      -401.8768  10.0000                                                             
     4  3  3.50      -132.9059  14.0000                                                             
     5  0  0.50      -144.0950   2.0000                                                             
     5  1  1.50       -85.7879   6.0000                                                             
     5  2  2.50       -21.1769  10.0000                                                             
     6  0  0.50       -12.0372   2.0000                                                             
     6  1  1.50        -3.4971   2.0000                                                             
     5  3  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -21.1768523     23  2.500                                                                 
     2      1.3605826     23  2.500                                                                 
     0    -12.0371562     23  2.500                                                                 
     0     13.6058260     23  2.500                                                                 
     1     -3.4971339     23  2.500                                                                 
     1     13.6058260     23  2.500                                                                 
     3     -1.3605826      7  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=            2  read in
    real space projection operators read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            6
   number of lm-projection operators is LMMAX =           18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   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=    0.0002 (will be added to EATOM!!)
  PAW_PBE Pb_d 06Sep2000                :
 energy of atom  2       EATOM=-1661.6185
 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=    0.0105 (will be added to EATOM!!)
 
 
 POSCAR: Ba2 Pb2 O6
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.754  0.750  0.004-   6 2.71   8 2.82   5 2.82   9 2.82  10 2.82   7 3.06   7 3.06  10 3.27
                             9 3.27   5 3.27   8 3.27   3 3.71   4 3.71   4 3.71   3 3.71   3 3.72
   2  0.246  0.250  0.996-   7 2.71  10 2.82   8 2.82   9 2.82   5 2.82   6 3.06   6 3.06   9 3.27
                            10 3.27   5 3.27   8 3.27   4 3.71   3 3.71   4 3.71   3 3.71   3 3.72
   3  0.500  0.000  0.500-   6 2.17   7 2.17   8 2.18   9 2.18  10 2.18   5 2.18   1 3.71   2 3.71
                             1 3.71   2 3.71   2 3.72   1 3.72   2 3.76   1 3.76
   4  0.000  0.500  0.500-   6 2.17   7 2.17   5 2.18   8 2.18  10 2.18   9 2.18   2 3.71   2 3.71
                             1 3.71   1 3.71   1 3.72   2 3.72   1 3.76   2 3.76
   5  0.215  0.715  0.000-   3 2.18   4 2.18   1 2.82   2 2.82   1 3.27   2 3.27
   6  0.313  0.750  0.563-   3 2.17   4 2.17   1 2.71   2 3.06   2 3.06
   7  0.687  0.250  0.437-   3 2.17   4 2.17   2 2.71   1 3.06   1 3.06
   8  0.215  0.215  0.500-   3 2.18   4 2.18   1 2.82   2 2.82   1 3.27   2 3.27
   9  0.785  0.285  0.000-   4 2.18   3 2.18   1 2.82   2 2.82   1 3.27   2 3.27
  10  0.785  0.785  0.500-   3 2.18   4 2.18   2 2.82   1 2.82   1 3.27   2 3.27
 
  LATTYP: Found a body centered orthorhombic cell.
 ALAT       =     6.0668219597
 B/A-ratio  =     1.0119185186
 C/A-ratio  =     1.4105465022
  
  Lattice vectors:
  
 A1 = (  -3.0334109798,   3.0695647450,   4.2787672474)
 A2 = (   3.0334109798,  -3.0695647450,   4.2787672474)
 A3 = (   3.0334109798,   3.0695647450,  -4.2787672474)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 body centered orthorhombic supercell.


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


The static configuration has the point symmetry C_2h.
 The point group associated with its full space group is D_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 body centered orthorhombic supercell.


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


The dynamic configuration has the point symmetry C_2h.
 The point group associated with its full space group is D_2h.


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 body centered orthorhombic supercell.


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


The overall configuration has the point symmetry C_2h.
 The point group associated with its full space group is D_2h.


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


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

                                     Primitive cell                                     

  volume of cell :     159.3627

  direct lattice vectors                    reciprocal lattice vectors
    -3.033410980  3.069564745  4.278767247     0.000000000  0.162889543  0.116856088
     3.033410980 -3.069564745  4.278767247     0.164830946  0.000000000  0.116856088
     3.033410980  3.069564745 -4.278767247     0.164830946  0.162889543 -0.000000000

  length of vectors
     6.077142343  6.077142343  6.077142343     0.200470318  0.202050949  0.231737446

  position of ions in fractional coordinates (direct lattice)
     0.754020168  0.750000000  0.004020168
     0.245979832  0.250000000  0.995979832
     0.500000000  0.000000000  0.500000000
     0.000000000  0.500000000  0.500000000
     0.215078209  0.715078209  1.000000000
     0.312933293  0.750000000  0.562933293
     0.687066707  0.250000000  0.437066707
     0.215078209  0.215078209  0.500000000
     0.784921791  0.284921791  1.000000000
     0.784921791  0.784921791  0.500000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10

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

 
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The requested file  could not be found or opened for reading            |
|     k-point information. Automatic k-point generation is used as a          |
|     fallback, which may lead to unwanted results.                           |
|                                                                             |
 -----------------------------------------------------------------------------

 

Automatic generation of k-mesh.
 Grid dimensions derived from KSPACING:
 generate k-points for:    5    5    6

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.000000000  0.032577909  0.023371218     0.200000000  0.000000000 -0.000000000
     0.032966189  0.000000000  0.023371218     0.000000000  0.200000000 -0.000000000
     0.027471824  0.027148257 -0.000000000     0.000000000 -0.000000000  0.166666667

  Length of vectors
     0.040094064  0.040410190  0.038622908

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

 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Your reciprocal lattice and k-lattice belong to different lattice       |
|     classes:                                                                |
|                                                                             |
|        The reciprocal lattice is face-centered orthorhombic,                |
|        whereas your k-lattice is triclinic.                                 |
|                                                                             |
|     Results are often still useful ...                                      |
|                                                                             |
 -----------------------------------------------------------------------------

 WARNING: IBZKPT: internal override: KBLOWUP is changed to .FALSE.
      ... skipping the blow-up phase ...

 TETIRR: Found    448 inequivalent tetrahedra from      900
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     76 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.166667      2.000000
  0.200000  0.000000  0.166667      2.000000
  0.400000  0.000000  0.166667      2.000000
 -0.400000  0.000000  0.166667      2.000000
 -0.200000  0.000000  0.166667      2.000000
  0.000000  0.200000  0.166667      2.000000
  0.200000  0.200000  0.166667      2.000000
  0.400000  0.200000  0.166667      2.000000
 -0.400000  0.200000  0.166667      2.000000
 -0.200000  0.200000  0.166667      2.000000
  0.000000  0.400000  0.166667      2.000000
  0.200000  0.400000  0.166667      2.000000
  0.400000  0.400000  0.166667      2.000000
 -0.400000  0.400000  0.166667      2.000000
 -0.200000  0.400000  0.166667      2.000000
  0.000000 -0.400000  0.166667      2.000000
  0.200000 -0.400000  0.166667      2.000000
  0.400000 -0.400000  0.166667      2.000000
 -0.400000 -0.400000  0.166667      2.000000
 -0.200000 -0.400000  0.166667      2.000000
  0.000000 -0.200000  0.166667      2.000000
  0.200000 -0.200000  0.166667      2.000000
  0.400000 -0.200000  0.166667      2.000000
 -0.400000 -0.200000  0.166667      2.000000
 -0.200000 -0.200000  0.166667      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.200000  0.000000  0.333333      2.000000
  0.400000  0.000000  0.333333      2.000000
 -0.400000  0.000000  0.333333      2.000000
 -0.200000  0.000000  0.333333      2.000000
  0.000000  0.200000  0.333333      2.000000
  0.200000  0.200000  0.333333      2.000000
  0.400000  0.200000  0.333333      2.000000
 -0.400000  0.200000  0.333333      2.000000
 -0.200000  0.200000  0.333333      2.000000
  0.000000  0.400000  0.333333      2.000000
  0.200000  0.400000  0.333333      2.000000
  0.400000  0.400000  0.333333      2.000000
 -0.400000  0.400000  0.333333      2.000000
 -0.200000  0.400000  0.333333      2.000000
  0.000000 -0.400000  0.333333      2.000000
  0.200000 -0.400000  0.333333      2.000000
  0.400000 -0.400000  0.333333      2.000000
 -0.400000 -0.400000  0.333333      2.000000
 -0.200000 -0.400000  0.333333      2.000000
  0.000000 -0.200000  0.333333      2.000000
  0.200000 -0.200000  0.333333      2.000000
  0.400000 -0.200000  0.333333      2.000000
 -0.400000 -0.200000  0.333333      2.000000
 -0.200000 -0.200000  0.333333      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.200000  0.000000  0.500000      2.000000
  0.400000  0.000000  0.500000      2.000000
  0.000000  0.200000  0.500000      2.000000
  0.200000  0.200000  0.500000      2.000000
  0.400000  0.200000  0.500000      2.000000
 -0.400000  0.200000  0.500000      2.000000
 -0.200000  0.200000  0.500000      2.000000
  0.000000  0.400000  0.500000      2.000000
  0.200000  0.400000  0.500000      2.000000
  0.400000  0.400000  0.500000      2.000000
 -0.400000  0.400000  0.500000      2.000000
 -0.200000  0.400000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.032578  0.023371      2.000000
  0.000000  0.065156  0.046742      2.000000
  0.032966  0.000000  0.023371      2.000000
  0.032966  0.032578  0.046742      2.000000
  0.032966  0.065156  0.070114      2.000000
  0.032966 -0.065156 -0.023371      2.000000
  0.032966 -0.032578  0.000000      2.000000
  0.065932  0.000000  0.046742      2.000000
  0.065932  0.032578  0.070114      2.000000
  0.065932  0.065156  0.093485      2.000000
  0.065932 -0.065156  0.000000      2.000000
  0.065932 -0.032578  0.023371      2.000000
  0.027472  0.027148  0.000000      2.000000
  0.027472  0.059726  0.023371      2.000000
  0.027472  0.092304  0.046742      2.000000
  0.027472 -0.038008 -0.046742      2.000000
  0.027472 -0.005430 -0.023371      2.000000
  0.060438  0.027148  0.023371      2.000000
  0.060438  0.059726  0.046742      2.000000
  0.060438  0.092304  0.070114      2.000000
  0.060438 -0.038008 -0.023371      2.000000
  0.060438 -0.005430  0.000000      2.000000
  0.093404  0.027148  0.046742      2.000000
  0.093404  0.059726  0.070114      2.000000
  0.093404  0.092304  0.093485      2.000000
  0.093404 -0.038008  0.000000      2.000000
  0.093404 -0.005430  0.023371      2.000000
 -0.038461  0.027148 -0.046742      2.000000
 -0.038461  0.059726 -0.023371      2.000000
 -0.038461  0.092304  0.000000      2.000000
 -0.038461 -0.038008 -0.093485      2.000000
 -0.038461 -0.005430 -0.070114      2.000000
 -0.005494  0.027148 -0.023371      2.000000
 -0.005494  0.059726  0.000000      2.000000
 -0.005494  0.092304  0.023371      2.000000
 -0.005494 -0.038008 -0.070114      2.000000
 -0.005494 -0.005430 -0.046742      2.000000
  0.054944  0.054297  0.000000      2.000000
  0.054944  0.086874  0.023371      2.000000
  0.054944  0.119452  0.046742      2.000000
  0.054944 -0.010859 -0.046742      2.000000
  0.054944  0.021719 -0.023371      2.000000
  0.087910  0.054297  0.023371      2.000000
  0.087910  0.086874  0.046742      2.000000
  0.087910  0.119452  0.070114      2.000000
  0.087910 -0.010859 -0.023371      2.000000
  0.087910  0.021719  0.000000      2.000000
  0.120876  0.054297  0.046742      2.000000
  0.120876  0.086874  0.070114      2.000000
  0.120876  0.119452  0.093485      2.000000
  0.120876 -0.010859  0.000000      2.000000
  0.120876  0.021719  0.023371      2.000000
 -0.010989  0.054297 -0.046742      2.000000
 -0.010989  0.086874 -0.023371      2.000000
 -0.010989  0.119452  0.000000      2.000000
 -0.010989 -0.010859 -0.093485      2.000000
 -0.010989  0.021719 -0.070114      2.000000
  0.021977  0.054297 -0.023371      2.000000
  0.021977  0.086874  0.000000      2.000000
  0.021977  0.119452  0.023371      2.000000
  0.021977 -0.010859 -0.070114      2.000000
  0.021977  0.021719 -0.046742      2.000000
  0.082415  0.081445  0.000000      1.000000
  0.082415  0.114023  0.023371      2.000000
  0.082415  0.146601  0.046742      2.000000
  0.115382  0.081445  0.023371      2.000000
  0.115382  0.114023  0.046742      2.000000
  0.115382  0.146601  0.070114      2.000000
  0.115382  0.016289 -0.023371      2.000000
  0.115382  0.048867  0.000000      2.000000
  0.148348  0.081445  0.046742      2.000000
  0.148348  0.114023  0.070114      2.000000
  0.148348  0.146601  0.093485      2.000000
  0.148348  0.016289  0.000000      2.000000
  0.148348  0.048867  0.023371      2.000000
 
 WARNING: full set of k-points will be restricted to regular points only.

 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    150 k-points in 1st BZ
 the following    150 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00666667   1 t-inv F
  0.200000  0.000000  0.000000    0.00666667   2 t-inv F
  0.400000  0.000000  0.000000    0.00666667   3 t-inv F
  0.000000  0.200000  0.000000    0.00666667   4 t-inv F
  0.200000  0.200000  0.000000    0.00666667   5 t-inv F
  0.400000  0.200000  0.000000    0.00666667   6 t-inv F
 -0.400000  0.200000  0.000000    0.00666667   7 t-inv F
 -0.200000  0.200000  0.000000    0.00666667   8 t-inv F
  0.000000  0.400000  0.000000    0.00666667   9 t-inv F
  0.200000  0.400000  0.000000    0.00666667  10 t-inv F
  0.400000  0.400000  0.000000    0.00666667  11 t-inv F
 -0.400000  0.400000  0.000000    0.00666667  12 t-inv F
 -0.200000  0.400000  0.000000    0.00666667  13 t-inv F
  0.000000  0.000000  0.166667    0.00666667  14 t-inv F
  0.200000  0.000000  0.166667    0.00666667  15 t-inv F
  0.400000  0.000000  0.166667    0.00666667  16 t-inv F
 -0.400000  0.000000  0.166667    0.00666667  17 t-inv F
 -0.200000  0.000000  0.166667    0.00666667  18 t-inv F
  0.000000  0.200000  0.166667    0.00666667  19 t-inv F
  0.200000  0.200000  0.166667    0.00666667  20 t-inv F
  0.400000  0.200000  0.166667    0.00666667  21 t-inv F
 -0.400000  0.200000  0.166667    0.00666667  22 t-inv F
 -0.200000  0.200000  0.166667    0.00666667  23 t-inv F
  0.000000  0.400000  0.166667    0.00666667  24 t-inv F
  0.200000  0.400000  0.166667    0.00666667  25 t-inv F
  0.400000  0.400000  0.166667    0.00666667  26 t-inv F
 -0.400000  0.400000  0.166667    0.00666667  27 t-inv F
 -0.200000  0.400000  0.166667    0.00666667  28 t-inv F
  0.000000 -0.400000  0.166667    0.00666667  29 t-inv F
  0.200000 -0.400000  0.166667    0.00666667  30 t-inv F
  0.400000 -0.400000  0.166667    0.00666667  31 t-inv F
 -0.400000 -0.400000  0.166667    0.00666667  32 t-inv F
 -0.200000 -0.400000  0.166667    0.00666667  33 t-inv F
  0.000000 -0.200000  0.166667    0.00666667  34 t-inv F
  0.200000 -0.200000  0.166667    0.00666667  35 t-inv F
  0.400000 -0.200000  0.166667    0.00666667  36 t-inv F
 -0.400000 -0.200000  0.166667    0.00666667  37 t-inv F
 -0.200000 -0.200000  0.166667    0.00666667  38 t-inv F
  0.000000  0.000000  0.333333    0.00666667  39 t-inv F
  0.200000  0.000000  0.333333    0.00666667  40 t-inv F
  0.400000  0.000000  0.333333    0.00666667  41 t-inv F
 -0.400000  0.000000  0.333333    0.00666667  42 t-inv F
 -0.200000  0.000000  0.333333    0.00666667  43 t-inv F
  0.000000  0.200000  0.333333    0.00666667  44 t-inv F
  0.200000  0.200000  0.333333    0.00666667  45 t-inv F
  0.400000  0.200000  0.333333    0.00666667  46 t-inv F
 -0.400000  0.200000  0.333333    0.00666667  47 t-inv F
 -0.200000  0.200000  0.333333    0.00666667  48 t-inv F
  0.000000  0.400000  0.333333    0.00666667  49 t-inv F
  0.200000  0.400000  0.333333    0.00666667  50 t-inv F
  0.400000  0.400000  0.333333    0.00666667  51 t-inv F
 -0.400000  0.400000  0.333333    0.00666667  52 t-inv F
 -0.200000  0.400000  0.333333    0.00666667  53 t-inv F
  0.000000 -0.400000  0.333333    0.00666667  54 t-inv F
  0.200000 -0.400000  0.333333    0.00666667  55 t-inv F
  0.400000 -0.400000  0.333333    0.00666667  56 t-inv F
 -0.400000 -0.400000  0.333333    0.00666667  57 t-inv F
 -0.200000 -0.400000  0.333333    0.00666667  58 t-inv F
  0.000000 -0.200000  0.333333    0.00666667  59 t-inv F
  0.200000 -0.200000  0.333333    0.00666667  60 t-inv F
  0.400000 -0.200000  0.333333    0.00666667  61 t-inv F
 -0.400000 -0.200000  0.333333    0.00666667  62 t-inv F
 -0.200000 -0.200000  0.333333    0.00666667  63 t-inv F
  0.000000  0.000000  0.500000    0.00666667  64 t-inv F
  0.200000  0.000000  0.500000    0.00666667  65 t-inv F
  0.400000  0.000000  0.500000    0.00666667  66 t-inv F
  0.000000  0.200000  0.500000    0.00666667  67 t-inv F
  0.200000  0.200000  0.500000    0.00666667  68 t-inv F
  0.400000  0.200000  0.500000    0.00666667  69 t-inv F
 -0.400000  0.200000  0.500000    0.00666667  70 t-inv F
 -0.200000  0.200000  0.500000    0.00666667  71 t-inv F
  0.000000  0.400000  0.500000    0.00666667  72 t-inv F
  0.200000  0.400000  0.500000    0.00666667  73 t-inv F
  0.400000  0.400000  0.500000    0.00666667  74 t-inv F
 -0.400000  0.400000  0.500000    0.00666667  75 t-inv F
 -0.200000  0.400000  0.500000    0.00666667  76 t-inv F
 -0.200000 -0.000000 -0.000000    0.00666667   2 t-inv F
 -0.400000 -0.000000 -0.000000    0.00666667   3 t-inv F
 -0.000000 -0.200000 -0.000000    0.00666667   4 t-inv F
 -0.200000 -0.200000 -0.000000    0.00666667   5 t-inv F
 -0.400000 -0.200000 -0.000000    0.00666667   6 t-inv F
  0.400000 -0.200000 -0.000000    0.00666667   7 t-inv F
  0.200000 -0.200000 -0.000000    0.00666667   8 t-inv F
 -0.000000 -0.400000 -0.000000    0.00666667   9 t-inv F
 -0.200000 -0.400000 -0.000000    0.00666667  10 t-inv F
 -0.400000 -0.400000 -0.000000    0.00666667  11 t-inv F
  0.400000 -0.400000 -0.000000    0.00666667  12 t-inv F
  0.200000 -0.400000 -0.000000    0.00666667  13 t-inv F
 -0.000000 -0.000000 -0.166667    0.00666667  14 t-inv F
 -0.200000 -0.000000 -0.166667    0.00666667  15 t-inv F
 -0.400000 -0.000000 -0.166667    0.00666667  16 t-inv F
  0.400000 -0.000000 -0.166667    0.00666667  17 t-inv F
  0.200000 -0.000000 -0.166667    0.00666667  18 t-inv F
 -0.000000 -0.200000 -0.166667    0.00666667  19 t-inv F
 -0.200000 -0.200000 -0.166667    0.00666667  20 t-inv F
 -0.400000 -0.200000 -0.166667    0.00666667  21 t-inv F
  0.400000 -0.200000 -0.166667    0.00666667  22 t-inv F
  0.200000 -0.200000 -0.166667    0.00666667  23 t-inv F
 -0.000000 -0.400000 -0.166667    0.00666667  24 t-inv F
 -0.200000 -0.400000 -0.166667    0.00666667  25 t-inv F
 -0.400000 -0.400000 -0.166667    0.00666667  26 t-inv F
  0.400000 -0.400000 -0.166667    0.00666667  27 t-inv F
  0.200000 -0.400000 -0.166667    0.00666667  28 t-inv F
 -0.000000  0.400000 -0.166667    0.00666667  29 t-inv F
 -0.200000  0.400000 -0.166667    0.00666667  30 t-inv F
 -0.400000  0.400000 -0.166667    0.00666667  31 t-inv F
  0.400000  0.400000 -0.166667    0.00666667  32 t-inv F
  0.200000  0.400000 -0.166667    0.00666667  33 t-inv F
 -0.000000  0.200000 -0.166667    0.00666667  34 t-inv F
 -0.200000  0.200000 -0.166667    0.00666667  35 t-inv F
 -0.400000  0.200000 -0.166667    0.00666667  36 t-inv F
  0.400000  0.200000 -0.166667    0.00666667  37 t-inv F
  0.200000  0.200000 -0.166667    0.00666667  38 t-inv F
 -0.000000 -0.000000 -0.333333    0.00666667  39 t-inv F
 -0.200000 -0.000000 -0.333333    0.00666667  40 t-inv F
 -0.400000 -0.000000 -0.333333    0.00666667  41 t-inv F
  0.400000 -0.000000 -0.333333    0.00666667  42 t-inv F
  0.200000 -0.000000 -0.333333    0.00666667  43 t-inv F
 -0.000000 -0.200000 -0.333333    0.00666667  44 t-inv F
 -0.200000 -0.200000 -0.333333    0.00666667  45 t-inv F
 -0.400000 -0.200000 -0.333333    0.00666667  46 t-inv F
  0.400000 -0.200000 -0.333333    0.00666667  47 t-inv F
  0.200000 -0.200000 -0.333333    0.00666667  48 t-inv F
 -0.000000 -0.400000 -0.333333    0.00666667  49 t-inv F
 -0.200000 -0.400000 -0.333333    0.00666667  50 t-inv F
 -0.400000 -0.400000 -0.333333    0.00666667  51 t-inv F
  0.400000 -0.400000 -0.333333    0.00666667  52 t-inv F
  0.200000 -0.400000 -0.333333    0.00666667  53 t-inv F
 -0.000000  0.400000 -0.333333    0.00666667  54 t-inv F
 -0.200000  0.400000 -0.333333    0.00666667  55 t-inv F
 -0.400000  0.400000 -0.333333    0.00666667  56 t-inv F
  0.400000  0.400000 -0.333333    0.00666667  57 t-inv F
  0.200000  0.400000 -0.333333    0.00666667  58 t-inv F
 -0.000000  0.200000 -0.333333    0.00666667  59 t-inv F
 -0.200000  0.200000 -0.333333    0.00666667  60 t-inv F
 -0.400000  0.200000 -0.333333    0.00666667  61 t-inv F
  0.400000  0.200000 -0.333333    0.00666667  62 t-inv F
  0.200000  0.200000 -0.333333    0.00666667  63 t-inv F
 -0.200000 -0.000000 -0.500000    0.00666667  65 t-inv F
 -0.400000 -0.000000 -0.500000    0.00666667  66 t-inv F
 -0.000000 -0.200000 -0.500000    0.00666667  67 t-inv F
 -0.200000 -0.200000 -0.500000    0.00666667  68 t-inv F
 -0.400000 -0.200000 -0.500000    0.00666667  69 t-inv F
  0.400000 -0.200000 -0.500000    0.00666667  70 t-inv F
  0.200000 -0.200000 -0.500000    0.00666667  71 t-inv F
 -0.000000 -0.400000 -0.500000    0.00666667  72 t-inv F
 -0.200000 -0.400000 -0.500000    0.00666667  73 t-inv F
 -0.400000 -0.400000 -0.500000    0.00666667  74 t-inv F
  0.400000 -0.400000 -0.500000    0.00666667  75 t-inv F
  0.200000 -0.400000 -0.500000    0.00666667  76 t-inv F
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The number of bands has been changed from the values supplied in        |
|     the INCAR file. This is a result of running the parallel version.       |
|     The orbitals not found in the WAVECAR file will be initialized with     |
|     random numbers, which is usually adequate. For correlated               |
|     calculations, however, you should redo the groundstate calculation.     |
|     I found NBANDS = 56. Now, NBANDS = 64.                                  |
|                                                                             |
 -----------------------------------------------------------------------------



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




 Dimension of arrays:
   k-points           NKPTS =     76   k-points in BZ     NKDIM =    150   number of bands    NBANDS=     64
   number of dos      NEDOS =    301   number of ions     NIONS =     10
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 157464
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  62043
   dimension x,y,z NGX =    54 NGY =   54 NGZ =   54
   dimension x,y,z NGXF=   108 NGYF=  108 NGZF=  108
   support grid    NGXF=   108 NGYF=  108 NGZF=  108
   ions per type =               2   2   6
   NGX,Y,Z   is equivalent  to a cutoff of  14.77, 14.77, 14.77 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  29.54, 29.54, 29.54 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Ba2 Pb2 O6                              

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  680.0 eV  49.98 Ry    7.07 a.u.  12.92 12.92 12.92*2*pi/ulx,y,z
   ENINI  =  680.0     initial cutoff
   ENAUG  = 1360.0 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   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
 Ionic relaxation
   EDIFFG = 0.1E-03   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   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    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=  -0.844E-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 = 137.33207.20 16.00
  Ionic Valenz
   ZVAL   =  10.00 14.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      84.0000    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 =    -5;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   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   =      1    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 =  0.39E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      15.94       107.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.322429  2.499028 23.794119  1.748818
  Thomas-Fermi vector in A             =   2.452111
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      T    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=fast      Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2500 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.7500 LDA exchange part
   AGGAX   =    0.7500 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 Kerker-like  mixing scheme
 using additional bands            22
 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      680.00
  volume of cell :      159.36
      direct lattice vectors                 reciprocal lattice vectors
    -3.033410980  3.069564745  4.278767247     0.000000000  0.162889543  0.116856088
     3.033410980 -3.069564745  4.278767247     0.164830946  0.000000000  0.116856088
     3.033410980  3.069564745 -4.278767247     0.164830946  0.162889543 -0.000000000

  length of vectors
     6.077142343  6.077142343  6.077142343     0.200470318  0.202050949  0.231737446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      680.00
  volume of cell :      157.71
      direct lattice vectors                 reciprocal lattice vectors
    -3.016775197  3.060800329  4.270037281    -0.000000000  0.163355968  0.117094996
     3.016775197 -3.060800329  4.270037281     0.165739894 -0.000000000  0.117094996
     3.016775197  3.060800329 -4.270037281     0.165739894  0.163355968 -0.000000000

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.007
   0.00000000  0.03257791  0.02337122       0.013
   0.00000000  0.06515582  0.04674244       0.013
   0.03296619  0.00000000  0.02337122       0.013
   0.03296619  0.03257791  0.04674244       0.013
   0.03296619  0.06515582  0.07011365       0.013
   0.03296619 -0.06515582 -0.02337122       0.013
   0.03296619 -0.03257791  0.00000000       0.013
   0.06593238  0.00000000  0.04674244       0.013
   0.06593238  0.03257791  0.07011365       0.013
   0.06593238  0.06515582  0.09348487       0.013
   0.06593238 -0.06515582  0.00000000       0.013
   0.06593238 -0.03257791  0.02337122       0.013
   0.02747182  0.02714826  0.00000000       0.013
   0.02747182  0.05972617  0.02337122       0.013
   0.02747182  0.09230407  0.04674244       0.013
   0.02747182 -0.03800756 -0.04674244       0.013
   0.02747182 -0.00542965 -0.02337122       0.013
   0.06043801  0.02714826  0.02337122       0.013
   0.06043801  0.05972617  0.04674244       0.013
   0.06043801  0.09230407  0.07011365       0.013
   0.06043801 -0.03800756 -0.02337122       0.013
   0.06043801 -0.00542965  0.00000000       0.013
   0.09340420  0.02714826  0.04674244       0.013
   0.09340420  0.05972617  0.07011365       0.013
   0.09340420  0.09230407  0.09348487       0.013
   0.09340420 -0.03800756  0.00000000       0.013
   0.09340420 -0.00542965  0.02337122       0.013
  -0.03846055  0.02714826 -0.04674244       0.013
  -0.03846055  0.05972617 -0.02337122       0.013
  -0.03846055  0.09230407  0.00000000       0.013
  -0.03846055 -0.03800756 -0.09348487       0.013
  -0.03846055 -0.00542965 -0.07011365       0.013
  -0.00549436  0.02714826 -0.02337122       0.013
  -0.00549436  0.05972617  0.00000000       0.013
  -0.00549436  0.09230407  0.02337122       0.013
  -0.00549436 -0.03800756 -0.07011365       0.013
  -0.00549436 -0.00542965 -0.04674244       0.013
   0.05494365  0.05429651  0.00000000       0.013
   0.05494365  0.08687442  0.02337122       0.013
   0.05494365  0.11945233  0.04674244       0.013
   0.05494365 -0.01085930 -0.04674244       0.013
   0.05494365  0.02171861 -0.02337122       0.013
   0.08790984  0.05429651  0.02337122       0.013
   0.08790984  0.08687442  0.04674244       0.013
   0.08790984  0.11945233  0.07011365       0.013
   0.08790984 -0.01085930 -0.02337122       0.013
   0.08790984  0.02171861  0.00000000       0.013
   0.12087603  0.05429651  0.04674244       0.013
   0.12087603  0.08687442  0.07011365       0.013
   0.12087603  0.11945233  0.09348487       0.013
   0.12087603 -0.01085930  0.00000000       0.013
   0.12087603  0.02171861  0.02337122       0.013
  -0.01098873  0.05429651 -0.04674244       0.013
  -0.01098873  0.08687442 -0.02337122       0.013
  -0.01098873  0.11945233  0.00000000       0.013
  -0.01098873 -0.01085930 -0.09348487       0.013
  -0.01098873  0.02171861 -0.07011365       0.013
   0.02197746  0.05429651 -0.02337122       0.013
   0.02197746  0.08687442  0.00000000       0.013
   0.02197746  0.11945233  0.02337122       0.013
   0.02197746 -0.01085930 -0.07011365       0.013
   0.02197746  0.02171861 -0.04674244       0.013
   0.08241547  0.08144477  0.00000000       0.007
   0.08241547  0.11402268  0.02337122       0.013
   0.08241547  0.14660059  0.04674244       0.013
   0.11538166  0.08144477  0.02337122       0.013
   0.11538166  0.11402268  0.04674244       0.013
   0.11538166  0.14660059  0.07011365       0.013
   0.11538166  0.01628895 -0.02337122       0.013
   0.11538166  0.04886686  0.00000000       0.013
   0.14834785  0.08144477  0.04674244       0.013
   0.14834785  0.11402268  0.07011365       0.013
   0.14834785  0.14660059  0.09348487       0.013
   0.14834785  0.01628895  0.00000000       0.013
   0.14834785  0.04886686  0.02337122       0.013
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.007
   0.20000000  0.00000000  0.00000000       0.013
   0.40000000  0.00000000  0.00000000       0.013
   0.00000000  0.20000000  0.00000000       0.013
   0.20000000  0.20000000  0.00000000       0.013
   0.40000000  0.20000000  0.00000000       0.013
  -0.40000000  0.20000000  0.00000000       0.013
  -0.20000000  0.20000000  0.00000000       0.013
   0.00000000  0.40000000  0.00000000       0.013
   0.20000000  0.40000000  0.00000000       0.013
   0.40000000  0.40000000  0.00000000       0.013
  -0.40000000  0.40000000  0.00000000       0.013
  -0.20000000  0.40000000  0.00000000       0.013
   0.00000000  0.00000000  0.16666667       0.013
   0.20000000  0.00000000  0.16666667       0.013
   0.40000000  0.00000000  0.16666667       0.013
  -0.40000000  0.00000000  0.16666667       0.013
  -0.20000000  0.00000000  0.16666667       0.013
   0.00000000  0.20000000  0.16666667       0.013
   0.20000000  0.20000000  0.16666667       0.013
   0.40000000  0.20000000  0.16666667       0.013
  -0.40000000  0.20000000  0.16666667       0.013
  -0.20000000  0.20000000  0.16666667       0.013
   0.00000000  0.40000000  0.16666667       0.013
   0.20000000  0.40000000  0.16666667       0.013
   0.40000000  0.40000000  0.16666667       0.013
  -0.40000000  0.40000000  0.16666667       0.013
  -0.20000000  0.40000000  0.16666667       0.013
   0.00000000 -0.40000000  0.16666667       0.013
   0.20000000 -0.40000000  0.16666667       0.013
   0.40000000 -0.40000000  0.16666667       0.013
  -0.40000000 -0.40000000  0.16666667       0.013
  -0.20000000 -0.40000000  0.16666667       0.013
   0.00000000 -0.20000000  0.16666667       0.013
   0.20000000 -0.20000000  0.16666667       0.013
   0.40000000 -0.20000000  0.16666667       0.013
  -0.40000000 -0.20000000  0.16666667       0.013
  -0.20000000 -0.20000000  0.16666667       0.013
   0.00000000  0.00000000  0.33333333       0.013
   0.20000000  0.00000000  0.33333333       0.013
   0.40000000  0.00000000  0.33333333       0.013
  -0.40000000  0.00000000  0.33333333       0.013
  -0.20000000  0.00000000  0.33333333       0.013
   0.00000000  0.20000000  0.33333333       0.013
   0.20000000  0.20000000  0.33333333       0.013
   0.40000000  0.20000000  0.33333333       0.013
  -0.40000000  0.20000000  0.33333333       0.013
  -0.20000000  0.20000000  0.33333333       0.013
   0.00000000  0.40000000  0.33333333       0.013
   0.20000000  0.40000000  0.33333333       0.013
   0.40000000  0.40000000  0.33333333       0.013
  -0.40000000  0.40000000  0.33333333       0.013
  -0.20000000  0.40000000  0.33333333       0.013
   0.00000000 -0.40000000  0.33333333       0.013
   0.20000000 -0.40000000  0.33333333       0.013
   0.40000000 -0.40000000  0.33333333       0.013
  -0.40000000 -0.40000000  0.33333333       0.013
  -0.20000000 -0.40000000  0.33333333       0.013
   0.00000000 -0.20000000  0.33333333       0.013
   0.20000000 -0.20000000  0.33333333       0.013
   0.40000000 -0.20000000  0.33333333       0.013
  -0.40000000 -0.20000000  0.33333333       0.013
  -0.20000000 -0.20000000  0.33333333       0.013
   0.00000000  0.00000000  0.50000000       0.007
   0.20000000  0.00000000  0.50000000       0.013
   0.40000000  0.00000000  0.50000000       0.013
   0.00000000  0.20000000  0.50000000       0.013
   0.20000000  0.20000000  0.50000000       0.013
   0.40000000  0.20000000  0.50000000       0.013
  -0.40000000  0.20000000  0.50000000       0.013
  -0.20000000  0.20000000  0.50000000       0.013
   0.00000000  0.40000000  0.50000000       0.013
   0.20000000  0.40000000  0.50000000       0.013
   0.40000000  0.40000000  0.50000000       0.013
  -0.40000000  0.40000000  0.50000000       0.013
  -0.20000000  0.40000000  0.50000000       0.013
 
 position of ions in fractional coordinates (direct lattice) 
   0.75402017  0.75000000  0.00402017
   0.24597983  0.25000000  0.99597983
   0.50000000  0.00000000  0.50000000
   0.00000000  0.50000000  0.50000000
   0.21507821  0.71507821  0.00000000
   0.31293329  0.75000000  0.56293329
   0.68706671  0.25000000  0.43706671
   0.21507821  0.21507821  0.50000000
   0.78492179  0.28492179  0.00000000
   0.78492179  0.78492179  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
  -0.00000000  0.02468033  6.41815087
   3.03341098  3.04488441 -2.13938362
   0.00000000  3.06956474  0.00000000
   3.03341098  0.00000000  0.00000000
   1.51670549 -1.53478237  3.97992281
   3.03341098  0.38635563  2.13938362
  -0.00000000  2.68320911  2.13938362
   1.51670549  1.53478237 -0.29884443
  -1.51670549  1.53478237  4.57761168
   1.51670549  1.53478237  4.57761168
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    6399
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:    6402
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:    6423
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:    6405
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:    6413
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:    6416
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:    6406
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:    6401
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:    6405
 k-point  10 :   0.2000 0.4000 0.0000  plane waves:    6424
 k-point  11 :   0.4000 0.4000 0.0000  plane waves:    6436
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:    6417
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:    6402
 k-point  14 :   0.0000 0.0000 0.1667  plane waves:    6408
 k-point  15 :   0.2000 0.0000 0.1667  plane waves:    6409
 k-point  16 :   0.4000 0.0000 0.1667  plane waves:    6419
 k-point  17 :  -0.4000 0.0000 0.1667  plane waves:    6405
 k-point  18 :  -0.2000 0.0000 0.1667  plane waves:    6396
 k-point  19 :   0.0000 0.2000 0.1667  plane waves:    6396
 k-point  20 :   0.2000 0.2000 0.1667  plane waves:    6423
 k-point  21 :   0.4000 0.2000 0.1667  plane waves:    6440
 k-point  22 :  -0.4000 0.2000 0.1667  plane waves:    6403
 k-point  23 :  -0.2000 0.2000 0.1667  plane waves:    6407
 k-point  24 :   0.0000 0.4000 0.1667  plane waves:    6426
 k-point  25 :   0.2000 0.4000 0.1667  plane waves:    6423
 k-point  26 :   0.4000 0.4000 0.1667  plane waves:    6440
 k-point  27 :  -0.4000 0.4000 0.1667  plane waves:    6433
 k-point  28 :  -0.2000 0.4000 0.1667  plane waves:    6415
 k-point  29 :   0.0000-0.4000 0.1667  plane waves:    6408
 k-point  30 :   0.2000-0.4000 0.1667  plane waves:    6412
 k-point  31 :   0.4000-0.4000 0.1667  plane waves:    6417
 k-point  32 :  -0.4000-0.4000 0.1667  plane waves:    6442
 k-point  33 :  -0.2000-0.4000 0.1667  plane waves:    6406
 k-point  34 :   0.0000-0.2000 0.1667  plane waves:    6403
 k-point  35 :   0.2000-0.2000 0.1667  plane waves:    6398
 k-point  36 :   0.4000-0.2000 0.1667  plane waves:    6416
 k-point  37 :  -0.4000-0.2000 0.1667  plane waves:    6418
 k-point  38 :  -0.2000-0.2000 0.1667  plane waves:    6404
 k-point  39 :   0.0000 0.0000 0.3333  plane waves:    6406
 k-point  40 :   0.2000 0.0000 0.3333  plane waves:    6432
 k-point  41 :   0.4000 0.0000 0.3333  plane waves:    6423
 k-point  42 :  -0.4000 0.0000 0.3333  plane waves:    6403
 k-point  43 :  -0.2000 0.0000 0.3333  plane waves:    6410
 k-point  44 :   0.0000 0.2000 0.3333  plane waves:    6430
 k-point  45 :   0.2000 0.2000 0.3333  plane waves:    6435
 k-point  46 :   0.4000 0.2000 0.3333  plane waves:    6427
 k-point  47 :  -0.4000 0.2000 0.3333  plane waves:    6414
 k-point  48 :  -0.2000 0.2000 0.3333  plane waves:    6416
 k-point  49 :   0.0000 0.4000 0.3333  plane waves:    6431
 k-point  50 :   0.2000 0.4000 0.3333  plane waves:    6424
 k-point  51 :   0.4000 0.4000 0.3333  plane waves:    6441
 k-point  52 :  -0.4000 0.4000 0.3333  plane waves:    6407
 k-point  53 :  -0.2000 0.4000 0.3333  plane waves:    6426
 k-point  54 :   0.0000-0.4000 0.3333  plane waves:    6415
 k-point  55 :   0.2000-0.4000 0.3333  plane waves:    6418
 k-point  56 :   0.4000-0.4000 0.3333  plane waves:    6430
 k-point  57 :  -0.4000-0.4000 0.3333  plane waves:    6410
 k-point  58 :  -0.2000-0.4000 0.3333  plane waves:    6415
 k-point  59 :   0.0000-0.2000 0.3333  plane waves:    6399
 k-point  60 :   0.2000-0.2000 0.3333  plane waves:    6421
 k-point  61 :   0.4000-0.2000 0.3333  plane waves:    6431
 k-point  62 :  -0.4000-0.2000 0.3333  plane waves:    6403
 k-point  63 :  -0.2000-0.2000 0.3333  plane waves:    6409
 k-point  64 :   0.0000 0.0000 0.5000  plane waves:    6412
 k-point  65 :   0.2000 0.0000 0.5000  plane waves:    6424
 k-point  66 :   0.4000 0.0000 0.5000  plane waves:    6419
 k-point  67 :   0.0000 0.2000 0.5000  plane waves:    6424
 k-point  68 :   0.2000 0.2000 0.5000  plane waves:    6419
 k-point  69 :   0.4000 0.2000 0.5000  plane waves:    6410
 k-point  70 :  -0.4000 0.2000 0.5000  plane waves:    6423
 k-point  71 :  -0.2000 0.2000 0.5000  plane waves:    6434
 k-point  72 :   0.0000 0.4000 0.5000  plane waves:    6408
 k-point  73 :   0.2000 0.4000 0.5000  plane waves:    6424
 k-point  74 :   0.4000 0.4000 0.5000  plane waves:    6409
 k-point  75 :  -0.4000 0.4000 0.5000  plane waves:    6429
 k-point  76 :  -0.2000 0.4000 0.5000  plane waves:    6427

 maximum and minimum number of plane-waves per node :       843      744

 maximum number of plane-waves:      6442
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   12
   IXMIN=  -13   IYMIN=  -13   IZMIN=  -13


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 28; NGY = 28; NGZ = 28

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.646 (default was   1.219)
       energy cutoff for augmentation   2720.0
 for species   2 augmentation radius   1.558 (default was   1.154)
       energy cutoff for augmentation   2720.0
 for species   3 augmentation radius   0.974 (default was   0.722)
       energy cutoff for augmentation   2720.0

 real space projection operators:
  total allocation   :       2081.70 KBytes
  max/ min on nodes  :        296.14        222.12

 Maximum index for augmentation-charges in exchange           432
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    72129. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28505. kBytes
   fftplans  :       1213. kBytes
   grid      :       2687. kBytes
   one-center:         62. kBytes
   HF        :        129. kBytes
   nonlr-proj:        817. kBytes
   wavefun   :       8716. kBytes
 
     INWAV:  cpu time      1.3545: real time      1.3562
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          1523 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.327
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0013: real time      0.0013


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




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


    POTLOK:  cpu time      0.0531: real time      0.0532
    SETDIJ:  cpu time      1.7430: real time      1.7435
     EDDAV:  cpu time   1385.2018: real time   1386.1053
 BZINTS: Fermi energy:    2.540293;   84.000000 electrons
         Band energy:-0.654312E+03;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.1100: real time      0.1100
    CHARGE:  cpu time      0.3837: real time      0.3844
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time   1387.4923: real time   1388.3971

 eigenvalue-minimisations  : 20816
 total energy-change (2. order) :-0.7097782E+02  (-0.1433890E+00)
 number of electron      83.9999999 magnetization       0.0000000
 augmentation part       12.5589316 magnetization       0.0001168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.43372069
  Ewald energy   TEWEN  =     -5905.69572985
  -Hartree energ DENC   =     -1767.73794666
  -exchange      EXHF   =       213.97890347
  -V(xc)+E(xc)   XCENC  =       229.64573109
  PAW double counting   =      7402.05825682    -7362.43476705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -654.31225111
  atomic energy  EATOM  =      7300.08626606
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.97781655 eV

  energy without entropy =      -70.97781655  energy(sigma->0) =      -70.97781655
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0654: real time      0.0820
    SETDIJ:  cpu time      1.7831: real time      1.7834
     EDDAV:  cpu time   1362.0981: real time   1362.9716
 BZINTS: Fermi energy:    2.598372;   84.000000 electrons
         Band energy:-0.656018E+03;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.1154: real time      0.1157
    CHARGE:  cpu time      0.3879: real time      0.3880
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time   1364.4503: real time   1365.3411

 eigenvalue-minimisations  : 23520
 total energy-change (2. order) :-0.2030451E-01  (-0.1366393E-01)
 number of electron      83.9999999 magnetization      -0.0000000
 augmentation part       12.5525495 magnetization      -0.0000447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.43372069
  Ewald energy   TEWEN  =     -5905.69572985
  -Hartree energ DENC   =     -1766.38353937
  -exchange      EXHF   =       214.07528454
  -V(xc)+E(xc)   XCENC  =       229.56970860
  PAW double counting   =      7437.61274339    -7397.67899836
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -656.01757676
  atomic energ