 vasp.6.2.1 16May21 (build Jun 01 2021 16:23:53) complex                        
  
 executed on           TETRA_NSC1 date 2022.02.16  03:20:09
 running   32 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on    4 cores,    8 groups
 distr:  one band on NCORE=   4 cores,    1 groups


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


 INCAR:
   NCORE = 4
   NPAR = 1
   KPAR = 8
   PSTRESS = 0.001
   IVDW = 12
   SYSTEM = local optimisation
   PREC = Accurate
   ENCUT = 800.0
   EDIFF = 1e-8
   NELM = 500
   ALGO = Damped
   TIME = 0.4
   IBRION = -1
   ISIF = 3
   NSW = 0
   ISMEAR = 0
   SIGMA = 0.01
   VDW_S8 = 1.9889
   VDW_A1 = 0.3981
   VDW_A2 = 4.4211
   ISTART = 1
   ICHARG = 1
   LHFCALC = .TRUE.
   GGA = B3
   AEXX = 0.2
   AGGAX = 0.72
   AGGAC = 0.81
   ALDAC = 0.19
   LWAVE = FALSE
   LCHARG = FALSE

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You enforced a specific xc type in the INCAR file but a different       |
|     type was found in the POTCAR file.                                      |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: c1 h1 n1
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =       11
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.004-   3 1.08   5 1.15
   2  0.500  0.500  0.504-   4 1.08   6 1.15
   3  0.000  0.000  0.750-   1 1.08
   4  0.500  0.500  0.250-   2 1.08
   5  0.000  0.000  0.274-   1 1.15
   6  0.500  0.500  0.774-   2 1.15
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     3.9110195135
 B/A-ratio  =     1.0840757414
 C/A-ratio  =     1.1627549997
  
  Lattice vectors:
  
 A1 = (  -3.9110195135,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2398413785)
 A3 = (   0.0000000000,   4.5475574934,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered orthorhombic cell.
 ALAT       =     3.9110195135
 B/A-ratio  =     1.0840757414
 C/A-ratio  =     1.1627549997
  
  Lattice vectors:
  
 A1 = (   1.9555097568,   2.2737787467,   2.1199206893)
 A2 = (  -1.9555097568,   2.2737787467,  -2.1199206893)
 A3 = (  -1.9555097568,  -2.2737787467,   2.1199206893)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered orthorhombic cell.
 ALAT       =     3.9110195135
 B/A-ratio  =     1.0840757414
 C/A-ratio  =     1.1627549997
  
  Lattice vectors:
  
 A1 = (   1.9555097568,   2.2737787467,   2.1199206893)
 A2 = (  -1.9555097568,   2.2737787467,  -2.1199206893)
 A3 = (  -1.9555097568,  -2.2737787467,   2.1199206893)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     2 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      37.7040

  direct lattice vectors                    reciprocal lattice vectors
     1.955509757  2.273778747  2.119920689    -0.000000000  0.219898264  0.235857880
    -1.955509757  2.273778747 -2.119920689    -0.255687806  0.219898264 -0.000000000
    -1.955509757 -2.273778747  2.119920689    -0.255687806 -0.000000000  0.235857880

  length of vectors
     3.672621942  3.672621942  3.672621942     0.322465791  0.337241013  0.347858008

  position of ions in fractional coordinates (direct lattice)
     0.003847748  1.000000000  0.003847748
     0.749651700  1.000000000  0.749651700
     0.274200505  1.000000000  0.274200505

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

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    6    6    6

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.042614634  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  0.036649711  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  0.039309647     0.000000000  0.000000000  0.166666667

  Length of vectors
     0.042614634  0.036649711  0.039309647

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     64 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.166667  0.000000      2.000000
  0.166667  0.166667  0.000000      4.000000
  0.333333  0.166667  0.000000      4.000000
  0.500000  0.166667  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.166667  0.333333  0.000000      4.000000
  0.333333  0.333333  0.000000      4.000000
  0.500000  0.333333  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.166667  0.500000  0.000000      2.000000
  0.333333  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.166667      2.000000
  0.166667  0.000000  0.166667      4.000000
  0.333333  0.000000  0.166667      4.000000
  0.500000  0.000000  0.166667      2.000000
  0.000000  0.166667  0.166667      4.000000
  0.166667  0.166667  0.166667      8.000000
  0.333333  0.166667  0.166667      8.000000
  0.500000  0.166667  0.166667      4.000000
  0.000000  0.333333  0.166667      4.000000
  0.166667  0.333333  0.166667      8.000000
  0.333333  0.333333  0.166667      8.000000
  0.500000  0.333333  0.166667      4.000000
  0.000000  0.500000  0.166667      2.000000
  0.166667  0.500000  0.166667      4.000000
  0.333333  0.500000  0.166667      4.000000
  0.500000  0.500000  0.166667      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.166667  0.000000  0.333333      4.000000
  0.333333  0.000000  0.333333      4.000000
  0.500000  0.000000  0.333333      2.000000
  0.000000  0.166667  0.333333      4.000000
  0.166667  0.166667  0.333333      8.000000
  0.333333  0.166667  0.333333      8.000000
  0.500000  0.166667  0.333333      4.000000
  0.000000  0.333333  0.333333      4.000000
  0.166667  0.333333  0.333333      8.000000
  0.333333  0.333333  0.333333      8.000000
  0.500000  0.333333  0.333333      4.000000
  0.000000  0.500000  0.333333      2.000000
  0.166667  0.500000  0.333333      4.000000
  0.333333  0.500000  0.333333      4.000000
  0.500000  0.500000  0.333333      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.166667  0.000000  0.500000      2.000000
  0.333333  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.166667  0.500000      2.000000
  0.166667  0.166667  0.500000      4.000000
  0.333333  0.166667  0.500000      4.000000
  0.500000  0.166667  0.500000      2.000000
  0.000000  0.333333  0.500000      2.000000
  0.166667  0.333333  0.500000      4.000000
  0.333333  0.333333  0.500000      4.000000
  0.500000  0.333333  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.166667  0.500000  0.500000      2.000000
  0.333333  0.500000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.042615  0.000000  0.000000      2.000000
  0.085229  0.000000  0.000000      2.000000
  0.127844  0.000000  0.000000      1.000000
  0.000000  0.036650  0.000000      2.000000
  0.042615  0.036650  0.000000      4.000000
  0.085229  0.036650  0.000000      4.000000
  0.127844  0.036650  0.000000      2.000000
  0.000000  0.073299  0.000000      2.000000
  0.042615  0.073299  0.000000      4.000000
  0.085229  0.073299  0.000000      4.000000
  0.127844  0.073299  0.000000      2.000000
  0.000000  0.109949  0.000000      1.000000
  0.042615  0.109949  0.000000      2.000000
  0.085229  0.109949  0.000000      2.000000
  0.127844  0.109949  0.000000      1.000000
  0.000000  0.000000  0.039310      2.000000
  0.042615  0.000000  0.039310      4.000000
  0.085229  0.000000  0.039310      4.000000
  0.127844  0.000000  0.039310      2.000000
  0.000000  0.036650  0.039310      4.000000
  0.042615  0.036650  0.039310      8.000000
  0.085229  0.036650  0.039310      8.000000
  0.127844  0.036650  0.039310      4.000000
  0.000000  0.073299  0.039310      4.000000
  0.042615  0.073299  0.039310      8.000000
  0.085229  0.073299  0.039310      8.000000
  0.127844  0.073299  0.039310      4.000000
  0.000000  0.109949  0.039310      2.000000
  0.042615  0.109949  0.039310      4.000000
  0.085229  0.109949  0.039310      4.000000
  0.127844  0.109949  0.039310      2.000000
  0.000000  0.000000  0.078619      2.000000
  0.042615  0.000000  0.078619      4.000000
  0.085229  0.000000  0.078619      4.000000
  0.127844  0.000000  0.078619      2.000000
  0.000000  0.036650  0.078619      4.000000
  0.042615  0.036650  0.078619      8.000000
  0.085229  0.036650  0.078619      8.000000
  0.127844  0.036650  0.078619      4.000000
  0.000000  0.073299  0.078619      4.000000
  0.042615  0.073299  0.078619      8.000000
  0.085229  0.073299  0.078619      8.000000
  0.127844  0.073299  0.078619      4.000000
  0.000000  0.109949  0.078619      2.000000
  0.042615  0.109949  0.078619      4.000000
  0.085229  0.109949  0.078619      4.000000
  0.127844  0.109949  0.078619      2.000000
  0.000000  0.000000  0.117929      1.000000
  0.042615  0.000000  0.117929      2.000000
  0.085229  0.000000  0.117929      2.000000
  0.127844  0.000000  0.117929      1.000000
  0.000000  0.036650  0.117929      2.000000
  0.042615  0.036650  0.117929      4.000000
  0.085229  0.036650  0.117929      4.000000
  0.127844  0.036650  0.117929      2.000000
  0.000000  0.073299  0.117929      2.000000
  0.042615  0.073299  0.117929      4.000000
  0.085229  0.073299  0.117929      4.000000
  0.127844  0.073299  0.117929      2.000000
  0.000000  0.109949  0.117929      1.000000
  0.042615  0.109949  0.117929      2.000000
  0.085229  0.109949  0.117929      2.000000
  0.127844  0.109949  0.117929      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    216 k-points in 1st BZ
 the following    216 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00462963   1 t-inv F
  0.166667  0.000000  0.000000    0.00462963   2 t-inv F
  0.333333  0.000000  0.000000    0.00462963   3 t-inv F
  0.500000  0.000000  0.000000    0.00462963   4 t-inv F
  0.000000  0.166667  0.000000    0.00462963   5 t-inv F
  0.166667  0.166667  0.000000    0.00462963   6 t-inv F
  0.333333  0.166667  0.000000    0.00462963   7 t-inv F
  0.500000  0.166667  0.000000    0.00462963   8 t-inv F
  0.000000  0.333333  0.000000    0.00462963   9 t-inv F
  0.166667  0.333333  0.000000    0.00462963  10 t-inv F
  0.333333  0.333333  0.000000    0.00462963  11 t-inv F
  0.500000  0.333333  0.000000    0.00462963  12 t-inv F
  0.000000  0.500000  0.000000    0.00462963  13 t-inv F
  0.166667  0.500000  0.000000    0.00462963  14 t-inv F
  0.333333  0.500000  0.000000    0.00462963  15 t-inv F
  0.500000  0.500000  0.000000    0.00462963  16 t-inv F
  0.000000  0.000000  0.166667    0.00462963  17 t-inv F
  0.166667  0.000000  0.166667    0.00462963  18 t-inv F
  0.333333  0.000000  0.166667    0.00462963  19 t-inv F
  0.500000  0.000000  0.166667    0.00462963  20 t-inv F
  0.000000  0.166667  0.166667    0.00462963  21 t-inv F
  0.166667  0.166667  0.166667    0.00462963  22 t-inv F
  0.333333  0.166667  0.166667    0.00462963  23 t-inv F
  0.500000  0.166667  0.166667    0.00462963  24 t-inv F
  0.000000  0.333333  0.166667    0.00462963  25 t-inv F
  0.166667  0.333333  0.166667    0.00462963  26 t-inv F
  0.333333  0.333333  0.166667    0.00462963  27 t-inv F
  0.500000  0.333333  0.166667    0.00462963  28 t-inv F
  0.000000  0.500000  0.166667    0.00462963  29 t-inv F
  0.166667  0.500000  0.166667    0.00462963  30 t-inv F
  0.333333  0.500000  0.166667    0.00462963  31 t-inv F
  0.500000  0.500000  0.166667    0.00462963  32 t-inv F
  0.000000  0.000000  0.333333    0.00462963  33 t-inv F
  0.166667  0.000000  0.333333    0.00462963  34 t-inv F
  0.333333  0.000000  0.333333    0.00462963  35 t-inv F
  0.500000  0.000000  0.333333    0.00462963  36 t-inv F
  0.000000  0.166667  0.333333    0.00462963  37 t-inv F
  0.166667  0.166667  0.333333    0.00462963  38 t-inv F
  0.333333  0.166667  0.333333    0.00462963  39 t-inv F
  0.500000  0.166667  0.333333    0.00462963  40 t-inv F
  0.000000  0.333333  0.333333    0.00462963  41 t-inv F
  0.166667  0.333333  0.333333    0.00462963  42 t-inv F
  0.333333  0.333333  0.333333    0.00462963  43 t-inv F
  0.500000  0.333333  0.333333    0.00462963  44 t-inv F
  0.000000  0.500000  0.333333    0.00462963  45 t-inv F
  0.166667  0.500000  0.333333    0.00462963  46 t-inv F
  0.333333  0.500000  0.333333    0.00462963  47 t-inv F
  0.500000  0.500000  0.333333    0.00462963  48 t-inv F
  0.000000  0.000000  0.500000    0.00462963  49 t-inv F
  0.166667  0.000000  0.500000    0.00462963  50 t-inv F
  0.333333  0.000000  0.500000    0.00462963  51 t-inv F
  0.500000  0.000000  0.500000    0.00462963  52 t-inv F
  0.000000  0.166667  0.500000    0.00462963  53 t-inv F
  0.166667  0.166667  0.500000    0.00462963  54 t-inv F
  0.333333  0.166667  0.500000    0.00462963  55 t-inv F
  0.500000  0.166667  0.500000    0.00462963  56 t-inv F
  0.000000  0.333333  0.500000    0.00462963  57 t-inv F
  0.166667  0.333333  0.500000    0.00462963  58 t-inv F
  0.333333  0.333333  0.500000    0.00462963  59 t-inv F
  0.500000  0.333333  0.500000    0.00462963  60 t-inv F
  0.000000  0.500000  0.500000    0.00462963  61 t-inv F
  0.166667  0.500000  0.500000    0.00462963  62 t-inv F
  0.333333  0.500000  0.500000    0.00462963  63 t-inv F
  0.500000  0.500000  0.500000    0.00462963  64 t-inv F
 -0.166667  0.000000  0.000000    0.00462963   2 t-inv F
 -0.333333  0.000000  0.000000    0.00462963   3 t-inv F
  0.000000 -0.166667  0.000000    0.00462963   5 t-inv F
  0.166667 -0.166667  0.000000    0.00462963   6 t-inv F
 -0.166667 -0.166667  0.000000    0.00462963   6 t-inv F
 -0.166667  0.166667  0.000000    0.00462963   6 t-inv F
  0.333333 -0.166667  0.000000    0.00462963   7 t-inv F
 -0.333333 -0.166667  0.000000    0.00462963   7 t-inv F
 -0.333333  0.166667  0.000000    0.00462963   7 t-inv F
  0.500000 -0.166667  0.000000    0.00462963   8 t-inv F
  0.000000 -0.333333  0.000000    0.00462963   9 t-inv F
  0.166667 -0.333333  0.000000    0.00462963  10 t-inv F
 -0.166667 -0.333333  0.000000    0.00462963  10 t-inv F
 -0.166667  0.333333  0.000000    0.00462963  10 t-inv F
  0.333333 -0.333333  0.000000    0.00462963  11 t-inv F
 -0.333333 -0.333333  0.000000    0.00462963  11 t-inv F
 -0.333333  0.333333  0.000000    0.00462963  11 t-inv F
  0.500000 -0.333333  0.000000    0.00462963  12 t-inv F
 -0.166667 -0.500000  0.000000    0.00462963  14 t-inv F
 -0.333333 -0.500000  0.000000    0.00462963  15 t-inv F
 -0.166667  0.000000  0.166667    0.00462963  18 t-inv F
 -0.333333  0.000000  0.166667    0.00462963  19 t-inv F
  0.000000 -0.166667  0.166667    0.00462963  21 t-inv F
  0.166667 -0.166667  0.166667    0.00462963  22 t-inv F
 -0.166667 -0.166667  0.166667    0.00462963  22 t-inv F
 -0.166667  0.166667  0.166667    0.00462963  22 t-inv F
  0.333333 -0.166667  0.166667    0.00462963  23 t-inv F
 -0.333333 -0.166667  0.166667    0.00462963  23 t-inv F
 -0.333333  0.166667  0.166667    0.00462963  23 t-inv F
  0.500000 -0.166667  0.166667    0.00462963  24 t-inv F
  0.000000 -0.333333  0.166667    0.00462963  25 t-inv F
  0.166667 -0.333333  0.166667    0.00462963  26 t-inv F
 -0.166667 -0.333333  0.166667    0.00462963  26 t-inv F
 -0.166667  0.333333  0.166667    0.00462963  26 t-inv F
  0.333333 -0.333333  0.166667    0.00462963  27 t-inv F
 -0.333333 -0.333333  0.166667    0.00462963  27 t-inv F
 -0.333333  0.333333  0.166667    0.00462963  27 t-inv F
  0.500000 -0.333333  0.166667    0.00462963  28 t-inv F
 -0.166667 -0.500000  0.166667    0.00462963  30 t-inv F
 -0.333333 -0.500000  0.166667    0.00462963  31 t-inv F
 -0.166667  0.000000  0.333333    0.00462963  34 t-inv F
 -0.333333  0.000000  0.333333    0.00462963  35 t-inv F
  0.000000 -0.166667  0.333333    0.00462963  37 t-inv F
  0.166667 -0.166667  0.333333    0.00462963  38 t-inv F
 -0.166667 -0.166667  0.333333    0.00462963  38 t-inv F
 -0.166667  0.166667  0.333333    0.00462963  38 t-inv F
  0.333333 -0.166667  0.333333    0.00462963  39 t-inv F
 -0.333333 -0.166667  0.333333    0.00462963  39 t-inv F
 -0.333333  0.166667  0.333333    0.00462963  39 t-inv F
  0.500000 -0.166667  0.333333    0.00462963  40 t-inv F
  0.000000 -0.333333  0.333333    0.00462963  41 t-inv F
  0.166667 -0.333333  0.333333    0.00462963  42 t-inv F
 -0.166667 -0.333333  0.333333    0.00462963  42 t-inv F
 -0.166667  0.333333  0.333333    0.00462963  42 t-inv F
  0.333333 -0.333333  0.333333    0.00462963  43 t-inv F
 -0.333333 -0.333333  0.333333    0.00462963  43 t-inv F
 -0.333333  0.333333  0.333333    0.00462963  43 t-inv F
  0.500000 -0.333333  0.333333    0.00462963  44 t-inv F
 -0.166667 -0.500000  0.333333    0.00462963  46 t-inv F
 -0.333333 -0.500000  0.333333    0.00462963  47 t-inv F
 -0.166667  0.000000  0.500000    0.00462963  50 t-inv F
 -0.333333  0.000000  0.500000    0.00462963  51 t-inv F
  0.000000 -0.166667  0.500000    0.00462963  53 t-inv F
  0.166667 -0.166667  0.500000    0.00462963  54 t-inv F
 -0.166667 -0.166667  0.500000    0.00462963  54 t-inv F
 -0.166667  0.166667  0.500000    0.00462963  54 t-inv F
  0.333333 -0.166667  0.500000    0.00462963  55 t-inv F
 -0.333333 -0.166667  0.500000    0.00462963  55 t-inv F
 -0.333333  0.166667  0.500000    0.00462963  55 t-inv F
  0.500000 -0.166667  0.500000    0.00462963  56 t-inv F
  0.000000 -0.333333  0.500000    0.00462963  57 t-inv F
  0.166667 -0.333333  0.500000    0.00462963  58 t-inv F
 -0.166667 -0.333333  0.500000    0.00462963  58 t-inv F
 -0.166667  0.333333  0.500000    0.00462963  58 t-inv F
  0.333333 -0.333333  0.500000    0.00462963  59 t-inv F
 -0.333333 -0.333333  0.500000    0.00462963  59 t-inv F
 -0.333333  0.333333  0.500000    0.00462963  59 t-inv F
  0.500000 -0.333333  0.500000    0.00462963  60 t-inv F
 -0.166667 -0.500000  0.500000    0.00462963  62 t-inv F
 -0.333333 -0.500000  0.500000    0.00462963  63 t-inv F
  0.000000  0.000000 -0.166667    0.00462963  17 t-inv T
 -0.166667  0.000000 -0.166667    0.00462963  18 t-inv T
  0.166667  0.000000 -0.166667    0.00462963  18 t-inv T
 -0.333333  0.000000 -0.166667    0.00462963  19 t-inv T
  0.333333  0.000000 -0.166667    0.00462963  19 t-inv T
 -0.500000  0.000000 -0.166667    0.00462963  20 t-inv T
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  0.000000  0.166667 -0.166667    0.00462963  21 t-inv T
 -0.166667 -0.166667 -0.166667    0.00462963  22 t-inv T
 -0.166667  0.166667 -0.166667    0.00462963  22 t-inv T
  0.166667  0.166667 -0.166667    0.00462963  22 t-inv T
  0.166667 -0.166667 -0.166667    0.00462963  22 t-inv T
 -0.333333 -0.166667 -0.166667    0.00462963  23 t-inv T
 -0.333333  0.166667 -0.166667    0.00462963  23 t-inv T
  0.333333  0.166667 -0.166667    0.00462963  23 t-inv T
  0.333333 -0.166667 -0.166667    0.00462963  23 t-inv T
 -0.500000 -0.166667 -0.166667    0.00462963  24 t-inv T
 -0.500000  0.166667 -0.166667    0.00462963  24 t-inv T
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  0.000000  0.333333 -0.166667    0.00462963  25 t-inv T
 -0.166667 -0.333333 -0.166667    0.00462963  26 t-inv T
 -0.166667  0.333333 -0.166667    0.00462963  26 t-inv T
  0.166667  0.333333 -0.166667    0.00462963  26 t-inv T
  0.166667 -0.333333 -0.166667    0.00462963  26 t-inv T
 -0.333333 -0.333333 -0.166667    0.00462963  27 t-inv T
 -0.333333  0.333333 -0.166667    0.00462963  27 t-inv T
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 -0.500000 -0.333333 -0.166667    0.00462963  28 t-inv T
 -0.500000  0.333333 -0.166667    0.00462963  28 t-inv T
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 -0.166667 -0.500000 -0.166667    0.00462963  30 t-inv T
  0.166667  0.500000 -0.166667    0.00462963  30 t-inv T
 -0.333333 -0.500000 -0.166667    0.00462963  31 t-inv T
  0.333333  0.500000 -0.166667    0.00462963  31 t-inv T
 -0.500000 -0.500000 -0.166667    0.00462963  32 t-inv T
  0.000000  0.000000 -0.333333    0.00462963  33 t-inv T
 -0.166667  0.000000 -0.333333    0.00462963  34 t-inv T
  0.166667  0.000000 -0.333333    0.00462963  34 t-inv T
 -0.333333  0.000000 -0.333333    0.00462963  35 t-inv T
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 -0.500000  0.000000 -0.333333    0.00462963  36 t-inv T
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 -0.333333 -0.166667 -0.333333    0.00462963  39 t-inv T
 -0.333333  0.166667 -0.333333    0.00462963  39 t-inv T
  0.333333  0.166667 -0.333333    0.00462963  39 t-inv T
  0.333333 -0.166667 -0.333333    0.00462963  39 t-inv T
 -0.500000 -0.166667 -0.333333    0.00462963  40 t-inv T
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 -0.166667 -0.333333 -0.333333    0.00462963  42 t-inv T
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 -0.333333 -0.333333 -0.333333    0.00462963  43 t-inv T
 -0.333333  0.333333 -0.333333    0.00462963  43 t-inv T
  0.333333  0.333333 -0.333333    0.00462963  43 t-inv T
  0.333333 -0.333333 -0.333333    0.00462963  43 t-inv T
 -0.500000 -0.333333 -0.333333    0.00462963  44 t-inv T
 -0.500000  0.333333 -0.333333    0.00462963  44 t-inv T
  0.000000 -0.500000 -0.333333    0.00462963  45 t-inv T
 -0.166667 -0.500000 -0.333333    0.00462963  46 t-inv T
  0.166667  0.500000 -0.333333    0.00462963  46 t-inv T
 -0.333333 -0.500000 -0.333333    0.00462963  47 t-inv T
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 -0.500000 -0.500000 -0.333333    0.00462963  48 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     64   k-points in BZ     NKDIM =    216   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  60480
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10068
   dimension x,y,z NGX =    36 NGY =   42 NGZ =   40
   dimension x,y,z NGXF=    72 NGYF=   84 NGZF=   80
   support grid    NGXF=    72 NGYF=   84 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  15.30, 15.35, 15.68 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  30.61, 30.71, 31.37 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  c1 h1 n1                                

 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 =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.02 10.49  9.78*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    500;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-07   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-06   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   =      3    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=  -0.350E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      20.0000    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
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    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   =      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 =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.57        84.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.051830  1.987671 15.052757  1.106346
  Thomas-Fermi vector in A             =   2.186889
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    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     =    B3    GGA type
   LEXCH   =    11    internal setting for exchange type
   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=normal    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
   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    =    0.2000 exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.8000 LDA exchange part
   AGGAX   =    0.7200 GGA exchange part
   ALDAC   =    0.1900 LDA correlation
   AGGAC   =    0.8100 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before 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
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :       75.41
      direct lattice vectors                 reciprocal lattice vectors
     3.911019514  0.000000000  0.000000000     0.255687806  0.000000000  0.000000000
     0.000000000  4.547557493  0.000000000     0.000000000  0.219898264  0.000000000
     0.000000000  0.000000000  4.239841379     0.000000000  0.000000000  0.235857880

  length of vectors
     3.911019514  4.547557493  4.239841379     0.255687806  0.219898264  0.235857880


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      800.00
  volume of cell :       75.41
      direct lattice vectors                 reciprocal lattice vectors
     3.910496867  0.000000000  0.000000000     0.255721980  0.000000000  0.000000000
     0.000000000  4.547930979  0.000000000     0.000000000  0.219880206  0.000000000
     0.000000000  0.000000000  4.239947328     0.000000000  0.000000000  0.235851987

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.005
   0.04261463  0.00000000  0.00000000       0.009
   0.08522927  0.00000000  0.00000000       0.009
   0.12784390  0.00000000  0.00000000       0.005
   0.00000000  0.03664971  0.00000000       0.009
   0.04261463  0.03664971  0.00000000       0.019
   0.08522927  0.03664971  0.00000000       0.019
   0.12784390  0.03664971  0.00000000       0.009
   0.00000000  0.07329942  0.00000000       0.009
   0.04261463  0.07329942  0.00000000       0.019
   0.08522927  0.07329942  0.00000000       0.019
   0.12784390  0.07329942  0.00000000       0.009
   0.00000000  0.10994913  0.00000000       0.005
   0.04261463  0.10994913  0.00000000       0.009
   0.08522927  0.10994913  0.00000000       0.009
   0.12784390  0.10994913  0.00000000       0.005
   0.00000000  0.00000000  0.03930965       0.009
   0.04261463  0.00000000  0.03930965       0.019
   0.08522927  0.00000000  0.03930965       0.019
   0.12784390  0.00000000  0.03930965       0.009
   0.00000000  0.03664971  0.03930965       0.019
   0.04261463  0.03664971  0.03930965       0.037
   0.08522927  0.03664971  0.03930965       0.037
   0.12784390  0.03664971  0.03930965       0.019
   0.00000000  0.07329942  0.03930965       0.019
   0.04261463  0.07329942  0.03930965       0.037
   0.08522927  0.07329942  0.03930965       0.037
   0.12784390  0.07329942  0.03930965       0.019
   0.00000000  0.10994913  0.03930965       0.009
   0.04261463  0.10994913  0.03930965       0.019
   0.08522927  0.10994913  0.03930965       0.019
   0.12784390  0.10994913  0.03930965       0.009
   0.00000000  0.00000000  0.07861929       0.009
   0.04261463  0.00000000  0.07861929       0.019
   0.08522927  0.00000000  0.07861929       0.019
   0.12784390  0.00000000  0.07861929       0.009
   0.00000000  0.03664971  0.07861929       0.019
   0.04261463  0.03664971  0.07861929       0.037
   0.08522927  0.03664971  0.07861929       0.037
   0.12784390  0.03664971  0.07861929       0.019
   0.00000000  0.07329942  0.07861929       0.019
   0.04261463  0.07329942  0.07861929       0.037
   0.08522927  0.07329942  0.07861929       0.037
   0.12784390  0.07329942  0.07861929       0.019
   0.00000000  0.10994913  0.07861929       0.009
   0.04261463  0.10994913  0.07861929       0.019
   0.08522927  0.10994913  0.07861929       0.019
   0.12784390  0.10994913  0.07861929       0.009
   0.00000000  0.00000000  0.11792894       0.005
   0.04261463  0.00000000  0.11792894       0.009
   0.08522927  0.00000000  0.11792894       0.009
   0.12784390  0.00000000  0.11792894       0.005
   0.00000000  0.03664971  0.11792894       0.009
   0.04261463  0.03664971  0.11792894       0.019
   0.08522927  0.03664971  0.11792894       0.019
   0.12784390  0.03664971  0.11792894       0.009
   0.00000000  0.07329942  0.11792894       0.009
   0.04261463  0.07329942  0.11792894       0.019
   0.08522927  0.07329942  0.11792894       0.019
   0.12784390  0.07329942  0.11792894       0.009
   0.00000000  0.10994913  0.11792894       0.005
   0.04261463  0.10994913  0.11792894       0.009
   0.08522927  0.10994913  0.11792894       0.009
   0.12784390  0.10994913  0.11792894       0.005
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.005
   0.16666667  0.00000000  0.00000000       0.009
   0.33333333  0.00000000  0.00000000       0.009
   0.50000000  0.00000000  0.00000000       0.005
   0.00000000  0.16666667  0.00000000       0.009
   0.16666667  0.16666667  0.00000000       0.019
   0.33333333  0.16666667  0.00000000       0.019
   0.50000000  0.16666667  0.00000000       0.009
   0.00000000  0.33333333  0.00000000       0.009
   0.16666667  0.33333333  0.00000000       0.019
   0.33333333  0.33333333  0.00000000       0.019
   0.50000000  0.33333333  0.00000000       0.009
   0.00000000  0.50000000  0.00000000       0.005
   0.16666667  0.50000000  0.00000000       0.009
   0.33333333  0.50000000  0.00000000       0.009
   0.50000000  0.50000000  0.00000000       0.005
   0.00000000  0.00000000  0.16666667       0.009
   0.16666667  0.00000000  0.16666667       0.019
   0.33333333  0.00000000  0.16666667       0.019
   0.50000000  0.00000000  0.16666667       0.009
   0.00000000  0.16666667  0.16666667       0.019
   0.16666667  0.16666667  0.16666667       0.037
   0.33333333  0.16666667  0.16666667       0.037
   0.50000000  0.16666667  0.16666667       0.019
   0.00000000  0.33333333  0.16666667       0.019
   0.16666667  0.33333333  0.16666667       0.037
   0.33333333  0.33333333  0.16666667       0.037
   0.50000000  0.33333333  0.16666667       0.019
   0.00000000  0.50000000  0.16666667       0.009
   0.16666667  0.50000000  0.16666667       0.019
   0.33333333  0.50000000  0.16666667       0.019
   0.50000000  0.50000000  0.16666667       0.009
   0.00000000  0.00000000  0.33333333       0.009
   0.16666667  0.00000000  0.33333333       0.019
   0.33333333  0.00000000  0.33333333       0.019
   0.50000000  0.00000000  0.33333333       0.009
   0.00000000  0.16666667  0.33333333       0.019
   0.16666667  0.16666667  0.33333333       0.037
   0.33333333  0.16666667  0.33333333       0.037
   0.50000000  0.16666667  0.33333333       0.019
   0.00000000  0.33333333  0.33333333       0.019
   0.16666667  0.33333333  0.33333333       0.037
   0.33333333  0.33333333  0.33333333       0.037
   0.50000000  0.33333333  0.33333333       0.019
   0.00000000  0.50000000  0.33333333       0.009
   0.16666667  0.50000000  0.33333333       0.019
   0.33333333  0.50000000  0.33333333       0.019
   0.50000000  0.50000000  0.33333333       0.009
   0.00000000  0.00000000  0.50000000       0.005
   0.16666667  0.00000000  0.50000000       0.009
   0.33333333  0.00000000  0.50000000       0.009
   0.50000000  0.00000000  0.50000000       0.005
   0.00000000  0.16666667  0.50000000       0.009
   0.16666667  0.16666667  0.50000000       0.019
   0.33333333  0.16666667  0.50000000       0.019
   0.50000000  0.16666667  0.50000000       0.009
   0.00000000  0.33333333  0.50000000       0.009
   0.16666667  0.33333333  0.50000000       0.019
   0.33333333  0.33333333  0.50000000       0.019
   0.50000000  0.33333333  0.50000000       0.009
   0.00000000  0.50000000  0.50000000       0.005
   0.16666667  0.50000000  0.50000000       0.009
   0.33333333  0.50000000  0.50000000       0.009
   0.50000000  0.50000000  0.50000000       0.005
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00384775
   0.50000000  0.50000000  0.50384775
   0.00000000  0.00000000  0.74965170
   0.50000000  0.50000000  0.24965170
   0.00000000  0.00000000  0.27420050
   0.50000000  0.50000000  0.77420050
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.01631384
   1.95550976  2.27377875  2.13623453
   0.00000000  0.00000000  3.17840430
   1.95550976  2.27377875  1.05848361
   0.00000000  0.00000000  1.16256665
   1.95550976  2.27377875  3.28248734
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    3845
 k-point   2 :   0.1667 0.0000 0.0000  plane waves:    3866
 k-point   3 :   0.3333 0.0000 0.0000  plane waves:    3890
 k-point   4 :   0.5000 0.0000 0.0000  plane waves:    3906
 k-point   5 :   0.0000 0.1667 0.0000  plane waves:    3881
 k-point   6 :   0.1667 0.1667 0.0000  plane waves:    3883
 k-point   7 :   0.3333 0.1667 0.0000  plane waves:    3880
 k-point   8 :   0.5000 0.1667 0.0000  plane waves:    3886
 k-point   9 :   0.0000 0.3333 0.0000  plane waves:    3879
 k-point  10 :   0.1667 0.3333 0.0000  plane waves:    3870
 k-point  11 :   0.3333 0.3333 0.0000  plane waves:    3867
 k-point  12 :   0.5000 0.3333 0.0000  plane waves:    3876
 k-point  13 :   0.0000 0.5000 0.0000  plane waves:    3880
 k-point  14 :   0.1667 0.5000 0.0000  plane waves:    3856
 k-point  15 :   0.3333 0.5000 0.0000  plane waves:    3854
 k-point  16 :   0.5000 0.5000 0.0000  plane waves:    3864
 k-point  17 :   0.0000 0.0000 0.1667  plane waves:    3865
 k-point  18 :   0.1667 0.0000 0.1667  plane waves:    3870
 k-point  19 :   0.3333 0.0000 0.1667  plane waves:    3885
 k-point  20 :   0.5000 0.0000 0.1667  plane waves:    3892
 k-point  21 :   0.0000 0.1667 0.1667  plane waves:    3859
 k-point  22 :   0.1667 0.1667 0.1667  plane waves:    3876
 k-point  23 :   0.3333 0.1667 0.1667  plane waves:    3878
 k-point  24 :   0.5000 0.1667 0.1667  plane waves:    3884
 k-point  25 :   0.0000 0.3333 0.1667  plane waves:    3871
 k-point  26 :   0.1667 0.3333 0.1667  plane waves:    3869
 k-point  27 :   0.3333 0.3333 0.1667  plane waves:    3873
 k-point  28 :   0.5000 0.3333 0.1667  plane waves:    3874
 k-point  29 :   0.0000 0.5000 0.1667  plane waves:    3852
 k-point  30 :   0.1667 0.5000 0.1667  plane waves:    3858
 k-point  31 :   0.3333 0.5000 0.1667  plane waves:    3852
 k-point  32 :   0.5000 0.5000 0.1667  plane waves:    3856
 k-point  33 :   0.0000 0.0000 0.3333  plane waves:    3860
 k-point  34 :   0.1667 0.0000 0.3333  plane waves:    3876
 k-point  35 :   0.3333 0.0000 0.3333  plane waves:    3873
 k-point  36 :   0.5000 0.0000 0.3333  plane waves:    3892
 k-point  37 :   0.0000 0.1667 0.3333  plane waves:    3862
 k-point  38 :   0.1667 0.1667 0.3333  plane waves:    3875
 k-point  39 :   0.3333 0.1667 0.3333  plane waves:    3884
 k-point  40 :   0.5000 0.1667 0.3333  plane waves:    3880
 k-point  41 :   0.0000 0.3333 0.3333  plane waves:    3859
 k-point  42 :   0.1667 0.3333 0.3333  plane waves:    3871
 k-point  43 :   0.3333 0.3333 0.3333  plane waves:    3885
 k-point  44 :   0.5000 0.3333 0.3333  plane waves:    3868
 k-point  45 :   0.0000 0.5000 0.3333  plane waves:    3850
 k-point  46 :   0.1667 0.5000 0.3333  plane waves:    3862
 k-point  47 :   0.3333 0.5000 0.3333  plane waves:    3870
 k-point  48 :   0.5000 0.5000 0.3333  plane waves:    3884
 k-point  49 :   0.0000 0.0000 0.5000  plane waves:    3888
 k-point  50 :   0.1667 0.0000 0.5000  plane waves:    3892
 k-point  51 :   0.3333 0.0000 0.5000  plane waves:    3878
 k-point  52 :   0.5000 0.0000 0.5000  plane waves:    3892
 k-point  53 :   0.0000 0.1667 0.5000  plane waves:    3872
 k-point  54 :   0.1667 0.1667 0.5000  plane waves:    3870
 k-point  55 :   0.3333 0.1667 0.5000  plane waves:    3874
 k-point  56 :   0.5000 0.1667 0.5000  plane waves:    3884
 k-point  57 :   0.0000 0.3333 0.5000  plane waves:    3854
 k-point  58 :   0.1667 0.3333 0.5000  plane waves:    3876
 k-point  59 :   0.3333 0.3333 0.5000  plane waves:    3890
 k-point  60 :   0.5000 0.3333 0.5000  plane waves:    3864
 k-point  61 :   0.0000 0.5000 0.5000  plane waves:    3856
 k-point  62 :   0.1667 0.5000 0.5000  plane waves:    3860
 k-point  63 :   0.3333 0.5000 0.5000  plane waves:    3884
 k-point  64 :   0.5000 0.5000 0.5000  plane waves:    3848

 maximum and minimum number of plane-waves per node :      1004      945

 maximum number of plane-waves:      3906
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   10   IZMAX=    9
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -10


 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 = 32; NGZ = 30

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.874 (default was   0.699)
       energy cutoff for augmentation   3200.0
 for species   2 augmentation radius   0.650 (default was   0.520)
       energy cutoff for augmentation   3200.0
 for species   3 augmentation radius   0.886 (default was   0.709)
       energy cutoff for augmentation   3200.0

 real space projection operators:
  total allocation   :        342.28 KBytes
  max/ min on nodes  :         86.91         84.23

 Maximum index for augmentation-charges in exchange          267
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   100476. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      12532. kBytes
   fftplans  :       5003. kBytes
   grid      :       8503. kBytes
   one-center:          6. kBytes
   HF        :          9. kBytes
   nonlr-proj:        212. kBytes
   wavefun   :      44211. kBytes
 
     INWAV:  cpu time    0.1756: real time    0.1764
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 21   NGZ = 19
  (NGX  = 72   NGY  = 84   NGZ  = 80)
  gives a total of   7581 points

 initial charge density was supplied:
 number of electron      19.9999999 magnetization 
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges         2413 (set IRDMAX)


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


 initial charge from wavefunction
    FEWALD:  cpu time    0.0003: real time    0.0002


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


    POTLOK:  cpu time    0.2727: real time    0.2746
    SETDIJ:  cpu time    0.0029: real time    0.0030
    TRIAL :  cpu time   75.9633: real time   76.3976
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0591: real time    0.0592
    --------------------------------------------
      LOOP:  cpu time   76.3089: real time   76.7458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4717499E+02  (-0.2012245E-05)
 number of electron      19.9999999 magnetization 
 augmentation part        0.6068564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.61659495
  Ewald energy   TEWEN  =      -483.55815319
  -Hartree energ DENC   =      -323.31491782
  -exchange      EXHF   =        44.41302045
  -V(xc)+E(xc)   XCENC  =        57.44269763
  PAW double counting   =      1872.31030689    -1877.07948840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.52898155
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.17499124 eV

  energy without entropy =      -47.17499124  energy(sigma->0) =      -47.17499124
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.2743: real time    0.2750
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   75.8771: real time   76.3013
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0585: real time    0.0586
    --------------------------------------------
      LOOP:  cpu time   76.2127: real time   76.6377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595145E-05  (-0.1145780E-05)
 number of electron      19.9999999 magnetization 
 augmentation part        0.6068564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.61659495
  Ewald energy   TEWEN  =      -483.55815319
  -Hartree energ DENC   =      -323.31472434
  -exchange      EXHF   =        44.41301303
  -V(xc)+E(xc)   XCENC  =        57.44268718
  PAW double counting   =      1872.31594123    -1877.08512221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.52915931
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.17499284 eV

  energy without entropy =      -47.17499284  energy(sigma->0) =      -47.17499284
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.2734: real time    0.2742
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   76.2310: real time   76.4623
    CORREC:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0580: real time    0.0581
    --------------------------------------------
      LOOP:  cpu time   76.5671: real time   76.7994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7645552E-06  (-0.2334183E-06)
 number of electron      19.9999999 magnetization 
 augmentation part        0.6068565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.61659495
  Ewald energy   TEWEN  =      -483.55815319
  -Hartree energ DENC   =      -323.31475592
  -exchange      EXHF   =        44.41301474
  -V(xc)+E(xc)   XCENC  =        57.44268833
  PAW double counting   =      1872.32174504    -1877.09092613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.52913122
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.17499360 eV

  energy without entropy =      -47.17499360  energy(sigma->0) =      -47.17499360
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.2724: real time    0.2735
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   76.0403: real time   76.4637
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0576
    --------------------------------------------
      LOOP:  cpu time   76.3744: real time   76.7991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9787141E-07  ( 0.8875181E-08)
 number of electron      19.9999999 magnetization 
 augmentation part        0.6068565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.61659495
  Ewald energy   TEWEN  =      -483.55815319
  -Hartree energ DENC   =      -323.31478673
  -exchange      EXHF   =        44.41301536
  -V(xc)+E(xc)   XCENC  =        57.44268899
  PAW double counting   =      1872.32618001    -1877.09536095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.52910195
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.17499370 eV

  energy without entropy =      -47.17499370  energy(sigma->0) =      -47.17499370
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.2726: real time    0.2732
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   76.0010: real time   76.3864
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0582: real time    0.0583
    --------------------------------------------
      LOOP:  cpu time   76.3365: real time   76.7228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2365118E-07  (-0.9347655E-08)
 number of electron      19.9999999 magnetization 
 augmentation part        0.6068565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.61659495
  Ewald energy   TEWEN  =      -483.55815319
  -Hartree energ DENC   =      -323.31474623
  -exchange      EXHF   =        44.41301259
  -V(xc)+E(xc)   XCENC  =        57.44268593
  PAW double counting   =      1872.32870769    -1877.09788810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.52913713
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.17499368 eV

  energy without entropy =      -47.17499368  energy(sigma->0) =      -47.17499368
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.2732: real time    0.2741
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   75.9487: real time   76.1559
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0573: real time    0.0575
    --------------------------------------------
      LOOP:  cpu time   76.2839: real time   76.4921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8388383E-08  (-0.1849029E-07)
 number of electron      19.9999999 magnetization 
 augmentation part        0.6068565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.61659495
  Ewald energy   TEWEN  =      -483.55815319
  -Hartree energ DENC   =      -323.31473781
  -exchange      EXHF   =        44.41301162
  -V(xc)+E(xc)   XCENC  =        57.44268521
  PAW double counting   =      1872.32936306    -1877.09854331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.52914402
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.17499369 eV

  energy without entropy =      -47.17499369  energy(sigma->0) =      -47.17499369
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.2705: real time    0.2714
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   75.8819: real time   76.2764
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0581: real time    0.0583
    --------------------------------------------
      LOOP:  cpu time   76.2148: real time   76.6104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1467242E-07  (-0.8912683E-08)
 number of electron      19.9999999 magnetization 
 augmentation part        0.6068566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.61659495
  Ewald energy   TEWEN  =      -483.55815319
  -Hartree energ DENC   =      -323.31475149
  -exchange      EXHF   =        44.41301200
  -V(xc)+E(xc)   XCENC  =        57.44268605
  PAW double counting   =      1872.32907116    -1877.09825148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.52913150
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.17499370 eV

  energy without entropy =      -47.17499370  energy(sigma->0) =      -47.17499370
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.2737: real time    0.2744
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   75.8374: real time   76.2276
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   76.1685: real time   76.3710
    CHARGE:  cpu time    0.0587: real time    0.0588
    --------------------------------------------
      LOOP:  cpu time  152.3430: real time  152.9366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6178425E-08  (-0.2190575E-08)
 number of electron      19.9999999 magnetization 
 augmentation part        0.6068566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.61659495
  Ewald energy   TEWEN  =      -483.55815319
  -Hartree energ DENC   =      -323.31474620
  -exchange      EXHF   =        44.41301105
  -V(xc)+E(xc)   XCENC  =        57.44268589
  PAW double counting   =      1872.32856755    -1877.09774798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.52913623
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.17499371 eV

  energy without entropy =      -47.17499371  energy(sigma->0) =      -47.17499371
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9173


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -52.4318       2 -52.4318       3 -36.6076       4 -36.6076       5 -65.1660
       6 -65.1660
 
 
 
 E-fermi :  -4.8770     XC(G=0):  -6.3279     alpha+bet : -5.6949

 Fermi energy:        -4.8770221022

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2456      2.00000
      2     -20.9022      2.00000
      3     -11.5036      2.00000
      4     -11.4457      2.00000
      5      -7.3352      2.00000
      6      -6.9980      2.00000
      7      -6.5383      2.00000
      8      -6.0503      2.00000
      9      -5.0360      2.00000
     10      -4.9704      2.00000
     11       4.3214      0.00000
     12       4.9313      0.00000
     13       6.3949      0.00000
     14       6.5488      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2143      2.00000
      2     -20.9161      2.00000
      3     -11.4923      2.00000
      4     -11.4348      2.00000
      5      -7.3446      2.00000
      6      -7.0484      2.00000
      7      -6.4328      2.00000
      8      -6.0686      2.00000
      9      -5.1806      2.00000
     10      -5.0715      2.00000
     11       4.4530      0.00000
     12       4.8271      0.00000
     13       6.0395      0.00000
     14       6.3784      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1342      2.00000
      2     -20.9612      2.00000
      3     -11.4627      2.00000
      4     -11.4207      2.00000
      5      -7.3583      2.00000
      6      -7.1777      2.00000
      7      -6.1430      2.00000
      8      -6.0245      2.00000
      9      -5.5051      2.00000
     10      -5.3533      2.00000
     11       4.7317      0.00000
     12       4.8235      0.00000
     13       5.3999      0.00000
     14       5.9309      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0389      2.00000
      2     -21.0389      2.00000
      3     -11.4310      2.00000
      4     -11.4310      2.00000
      5      -7.3091      2.00000
      6      -7.3091      2.00000
      7      -5.8245      2.00000
      8      -5.8245      2.00000
      9      -5.7464      2.00000
     10      -5.7464      2.00000
     11       4.9063      0.00000
     12       4.9063      0.00000
     13       5.3580      0.00000
     14       5.3580      0.00000

 k-point     5 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -21.2211      2.00000
      2     -20.9234      2.00000
      3     -11.5060      2.00000
      4     -11.4542      2.00000
      5      -7.4074      2.00000
      6      -7.0640      2.00000
      7      -6.3568      2.00000
      8      -5.9858      2.00000
      9      -5.1075      2.00000
     10      -5.0507      2.00000
     11       4.4137      0.00000
     12       5.0155      0.00000
     13       6.2798      0.00000
     14       6.2976      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -21.1926      2.00000
      2     -20.9343      2.00000
      3     -11.4908      2.00000
      4     -11.4388      2.00000
      5      -7.3666      2.00000
      6      -7.1010      2.00000
      7      -6.4817      2.00000
      8      -5.8514      2.00000
      9      -5.4036      2.00000
     10      -4.9922      2.00000
     11       4.3592      0.00000
     12       5.0765      0.00000
     13       5.6938      0.00000
     14       6.4324      0.00000

 k-point     7 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -21.1206      2.00000
      2     -20.9707      2.00000
      3     -11.4534      2.00000
      4     -11.4146      2.00000
      5      -7.3160      2.00000
      6      -7.1964      2.00000
      7      -6.5249      2.00000
      8      -5.8554      2.00000
      9      -5.6154      2.00000
     10      -5.1162      2.00000
     11       4.2893      0.00000
     12       4.9730      0.00000
     13       5.3627      0.00000
     14       6.2173      0.00000

 k-point     8 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -21.0367      2.00000
      2     -21.0367      2.00000
      3     -11.4186      2.00000
      4     -11.4186      2.00000
      5      -7.2855      2.00000
      6      -7.2855      2.00000
      7      -6.2761      2.00000
      8      -6.2761      2.00000
      9      -5.3529      2.00000
     10      -5.3529      2.00000
     11       4.4625      0.00000
     12       4.4625      0.00000
     13       5.7994      0.00000
     14       5.7994      0.00000

 k-point     9 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.1551      2.00000
      2     -20.9829      2.00000
      3     -11.5071      2.00000
      4     -11.4754      2.00000
      5      -7.4619      2.00000
      6      -7.2245      2.00000
      7      -5.9896      2.00000
      8      -5.8072      2.00000
      9      -5.3002      2.00000
     10      -5.2750      2.00000
     11       4.6967      0.00000
     12       5.2539      0.00000
     13       5.7465      0.00000
     14       5.9804      0.00000

 k-point    10 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.1346      2.00000
      2     -20.9852      2.00000
      3     -11.4838      2.00000
      4     -11.4513      2.00000
      5      -7.3955      2.00000
      6      -7.2276      2.00000
      7      -6.3829      2.00000
      8      -5.7548      2.00000
      9      -5.5039      2.00000
     10      -5.0299      2.00000
     11       4.3825      0.00000
     12       5.1289      0.00000
     13       5.5138      0.00000
     14       6.3002      0.00000

 k-point    11 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.0849      2.00000
      2     -20.9983      2.00000
      3     -11.4312      2.00000
      4     -11.4059      2.00000
      5      -7.2433      2.00000
      6      -7.2347      2.00000
      7      -6.7563      2.00000
      8      -6.2846      2.00000
      9      -5.2460      2.00000
     10      -4.9847      2.00000
     11       4.0309      0.00000
     12       4.4227      0.00000
     13       5.9115      0.00000
     14       6.4150      0.00000

 k-point    12 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.0324      2.00000
      2     -21.0324      2.00000
      3     -11.3932      2.00000
      4     -11.3932      2.00000
      5      -7.2142      2.00000
      6      -7.2142      2.00000
      7      -6.6961      2.00000
      8      -6.6961      2.00000
      9      -5.0744      2.00000
     10      -5.0744      2.00000
     11       4.0180      0.00000
     12       4.0180      0.00000
     13       6.2531      0.00000
     14       6.2531      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.0674      2.00000
      2     -21.0674      2.00000
      3     -11.4971      2.00000
      4     -11.4971      2.00000
      5      -7.3887      2.00000
      6      -7.3887      2.00000
      7      -5.6042      2.00000
      8      -5.6042      2.00000
      9      -5.5573      2.00000
     10      -5.5573      2.00000
     11       5.1622      0.00000
     12       5.1622      0.00000
     13       5.6021      0.00000
     14       5.6021      0.00000

 k-point    14 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.0581      2.00000
      2     -21.0581      2.00000
      3     -11.4691      2.00000
      4     -11.4691      2.00000
      5      -7.3503      2.00000
      6      -7.3503      2.00000
      7      -6.1108      2.00000
      8      -6.1108      2.00000
      9      -5.2103      2.00000
     10      -5.2103      2.00000
     11       4.6497      0.00000
     12       4.6497      0.00000
     13       5.9588      0.00000
     14       5.9588      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.0396      2.00000
      2     -21.0396      2.00000
      3     -11.4107      2.00000
      4     -11.4107      2.00000
      5      -7.2464      2.00000
      6      -7.2464      2.00000
      7      -6.6302      2.00000
      8      -6.6302      2.00000
      9      -5.0296      2.00000
     10      -5.0296      2.00000
     11       4.0767      0.00000
     12       4.0767      0.00000
     13       6.3015      0.00000
     14       6.3015      0.00000

 k-point    16 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.0302      2.00000
      2     -21.0302      2.00000
      3     -11.3801      2.00000
      4     -11.3801      2.00000
      5      -7.1333      2.00000
      6      -7.1333      2.00000
      7      -6.9065      2.00000
      8      -6.9065      2.00000
      9      -4.9806      2.00000
     10      -4.9806      2.00000
     11       3.8533      0.00000
     12       3.8533      0.00000
     13       6.4284      0.00000
     14       6.4284      0.00000

 k-point    17 :       0.0000    0.0000    0.1667
  band No.  band energies     occupation 
      1     -21.2110      2.00000
      2     -20.9119      2.00000
      3     -11.6742      2.00000
      4     -11.6478      2.00000
      5      -6.9975      2.00000
      6      -6.7326      2.00000
      7      -6.4287      2.00000
      8      -5.9670      2.00000
      9      -5.0806      2.00000
     10      -5.0611      2.00000
     11       4.2633      0.00000
     12       4.8300      0.00000
     13       6.0688      0.00000
     14       6.1303      0.00000

 k-point    18 :       0.1667    0.0000    0.1667
  band No.  band energies     occupation 
      1     -21.1823      2.00000
      2     -20.9228      2.00000
      3     -11.6651      2.00000
      4     -11.6366      2.00000
      5      -7.0129      2.00000
      6      -6.7796      2.00000
      7      -6.3310      2.00000
      8      -5.9869      2.00000
      9      -5.2102      2.00000
     10      -5.1416      2.00000
     11       4.3500      0.00000
     12       4.6066      0.00000
     13       5.5956      0.00000
     14       5.9623      0.00000

 k-point    19 :       0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1     -21.1099      2.00000
      2     -20.9594      2.00000
      3     -11.6425      2.00000
      4     -11.6194      2.00000
      5      -7.0442      2.00000
      6      -6.8997      2.00000
      7      -6.0660      2.00000
      8      -5.9510      2.00000
      9      -5.4976      2.00000
     10      -5.3734      2.00000
     11       4.3238      0.00000
     12       4.6117      0.00000
     13       4.8485      0.00000
     14       5.5375      0.00000

 k-point    20 :       0.5000    0.0000    0.1667
  band No.  band energies     occupation 
      1     -21.0256      2.00000
      2     -21.0256      2.00000
      3     -11.6212      2.00000
      4     -11.6212      2.00000
      5      -7.0157      2.00000
      6      -7.0157      2.00000
      7      -5.7765      2.00000
      8      -5.7765      2.00000
      9      -5.7117      2.00000
     10      -5.7117      2.00000
     11       4.3735      0.00000
     12       4.3735      0.00000
     13       5.0337      0.00000
     14       5.0337      0.00000

 k-point    21 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -21.1891      2.00000
      2     -20.9299      2.00000
      3     -11.6802      2.00000
      4     -11.6565      2.00000
      5      -7.0825      2.00000
      6      -6.7939      2.00000
      7      -6.2461      2.00000
      8      -5.9086      2.00000
      9      -5.1404      2.00000
     10      -5.1200      2.00000
     11       4.2593      0.00000
     12       4.8880      0.00000
     13       5.7800      0.00000
     14       5.9579      0.00000

 k-point    22 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1     -21.1630      2.00000
      2     -20.9381      2.00000
      3     -11.6664      2.00000
      4     -11.6402      2.00000
      5      -7.0411      2.00000
      6      -6.8287      2.00000
      7      -6.3716      2.00000
      8      -5.7914      2.00000
      9      -5.3988      2.00000
     10      -5.0751      2.00000
     11       4.2693      0.00000
     12       4.7677      0.00000
     13       5.2772      0.00000
     14       5.9908      0.00000

 k-point    23 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1     -21.0978      2.00000
      2     -20.9674      2.00000
      3     -11.6342      2.00000
      4     -11.6121      2.00000
      5      -7.0028      2.00000
      6      -6.9186      2.00000
      7      -6.4157      2.00000
      8      -5.7962      2.00000
      9      -5.5951      2.00000
     10      -5.1876      2.00000
     11       4.1233      0.00000
     12       4.5749      0.00000
     13       4.9179      0.00000
     14       5.7444      0.00000

 k-point    24 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -21.0236      2.00000
      2     -21.0236      2.00000
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 k-point    25 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
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 k-point    26 :       0.1667    0.3333    0.1667
  band No.  band energies     occupation 
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 k-point    27 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
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 k-point    28 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
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 k-point    29 :       0.0000    0.5000    0.1667
  band No.  band energies     occupation 
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 k-point    30 :       0.1667    0.5000    0.1667
  band No.  band energies     occupation 
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 k-point    31 :       0.3333    0.5000    0.1667
  band No.  band energies     occupation 
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 k-point    32 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
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 k-point    33 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
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 k-point    34 :       0.1667    0.0000    0.3333
  band No.  band energies     occupation 
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 k-point    35 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
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 k-point    36 :       0.5000    0.0000    0.3333
  band No.  band energies     occupation 
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 k-point    37 :       0.0000    0.1667    0.3333
  band No.  band energies     occupation 
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 k-point    38 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
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 k-point    39 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
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 k-point    40 :       0.5000    0.1667    0.3333
  band No.  band energies     occupation 
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 k-point    41 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
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 k-point    42 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
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 k-point    43 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
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 k-point    44 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
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 k-point    45 :       0.0000    0.5000    0.3333
  band No.  band energies     occupation 
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 k-point    46 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
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     11       4.0005      0.00000
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 k-point    47 :       0.3333    0.5000    0.3333
  band No.  band energies     occupation 
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 k-point    48 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
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 k-point    49 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
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 k-point    50 :       0.1667    0.0000    0.5000
  band No.  band energies     occupation 
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     11       4.3557      0.00000
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 k-point    51 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
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     11       3.6204      0.00000
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     13       4.3337      0.00000
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 k-point    52 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9852      2.00000
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     11       3.3271      0.00000
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     13       4.2409      0.00000
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 k-point    53 :       0.0000    0.1667    0.5000
  band No.  band energies     occupation 
      1     -21.0206      2.00000
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     11       4.2983      0.00000
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     13       4.8382      0.00000
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 k-point    54 :       0.1667    0.1667    0.5000
  band No.  band energies     occupation 
      1     -21.0114      2.00000
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     11       4.1688      0.00000
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     13       4.5537      0.00000
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 k-point    55 :       0.3333    0.1667    0.5000
  band No.  band energies     occupation 
      1     -20.9928      2.00000
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     11       3.7090      0.00000
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     13       4.3532      0.00000
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 k-point    56 :       0.5000    0.1667    0.5000
  band No.  band energies     occupation 
      1     -20.9834      2.00000
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      3     -12.0805      2.00000
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      5      -6.1981      2.00000
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     11       3.4846      0.00000
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     13       4.2909      0.00000
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 k-point    57 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.0146      2.00000
      2     -21.0146      2.00000
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     11       3.8397      0.00000
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     13       4.7333      0.00000
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 k-point    58 :       0.1667    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.0060      2.00000
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     11       3.9406      0.00000
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 k-point    59 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -20.9886      2.00000
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      5      -6.1246      2.00000
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     11       3.9293      0.00000
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     13       4.3405      0.00000
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 k-point    60 :       0.5000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -20.9798      2.00000
      2     -20.9798      2.00000
      3     -12.0509      2.00000
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      7      -5.8500      2.00000
      8      -5.8500      2.00000
      9      -5.7813      2.00000
     10      -5.7813      2.00000
     11       3.8086      0.00000
     12       3.8086      0.00000
     13       4.3889      0.00000
     14       4.3889      0.00000

 k-point    61 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -21.0116      2.00000
      2     -21.0116      2.00000
      3     -12.1727      2.00000
      4     -12.1727      2.00000
      5      -6.2529      2.00000
      6      -6.2529      2.00000
      7      -5.4556      2.00000
      8      -5.4556      2.00000
      9      -5.4329      2.00000
     10      -5.4329      2.00000
     11       3.6535      0.00000
     12       3.6535      0.00000
     13       4.6817      0.00000
     14       4.6817      0.00000

 k-point    62 :       0.1667    0.5000    0.5000
  band No.  band energies     occupation 
      1     -21.0033      2.00000
      2     -21.0033      2.00000
      3     -12.1394      2.00000
      4     -12.1394      2.00000
      5      -6.2205      2.00000
      6      -6.2205      2.00000
      7      -5.6015      2.00000
      8      -5.6015      2.00000
      9      -5.5067      2.00000
     10      -5.5067      2.00000
     11       3.8547      0.00000
     12       3.8547      0.00000
     13       4.4714      0.00000
     14       4.4714      0.00000

 k-point    63 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1     -20.9865      2.00000
      2     -20.9865      2.00000
      3     -12.0711      2.00000
      4     -12.0711      2.00000
      5      -6.1238      2.00000
      6      -6.1238      2.00000
      7      -5.8722      2.00000
      8      -5.8722      2.00000
      9      -5.6941      2.00000
     10      -5.6941      2.00000
     11       4.1213      0.00000
     12       4.1213      0.00000
     13       4.2476      0.00000
     14       4.2476      0.00000

 k-point    64 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -20.9780      2.00000
      2     -20.9780      2.00000
      3     -12.0359      2.00000
      4     -12.0359      2.00000
      5      -6.0247      2.00000
      6      -6.0247      2.00000
      7      -5.9896      2.00000
      8      -5.9896      2.00000
      9      -5.8510      2.00000
     10      -5.8510      2.00000
     11       3.9761      0.00000
     12       3.9761      0.00000
     13       4.4373      0.00000
     14       4.4373      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
  9.842  13.080  -0.000   0.002  -0.000   0.000  -0.011   0.000
 13.080  17.381  -0.000   0.003  -0.000   0.000  -0.014   0.000
 -0.000  -0.000  -4.115  -0.000   0.000   8.068   0.000  -0.000
  0.002   0.003  -0.000  -4.152  -0.000   0.000   8.126  -0.000
 -0.000  -0.000   0.000  -0.000  -4.115  -0.000  -0.000   8.068
  0.000   0.000   8.068   0.000  -0.000 -17.934  -0.000  -0.000
 -0.011  -0.014   0.000   8.126  -0.000  -0.000 -18.022   0.000
  0.000   0.000  -0.000  -0.000   8.068  -0.000   0.000 -17.934
 total augmentation occupancy for first ion, spin component:           1
  8.482  -3.767   0.000   1.267   0.000  -0.000   0.232   0.000
 -3.767   1.797   0.000  -0.812  -0.000   0.000  -0.140   0.000
  0.000   0.000   1.175  -0.000  -0.000   0.075  -0.000  -0.000
  1.267  -0.812  -0.000   2.426   0.000   0.000   0.247   0.000
  0.000  -0.000  -0.000   0.000   1.179  -0.000  -0.000   0.075
 -0.000   0.000   0.075   0.000  -0.000   0.005   0.000  -0.000
  0.232  -0.140  -0.000   0.247  -0.000   0.000   0.029  -0.000
  0.000   0.000  -0.000   0.000   0.075  -0.000  -0.000   0.005


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


    FORLOC:  cpu time    0.0074: real time    0.0074
    FORHF :  cpu time   88.6845: real time   89.1140
    FORNL :  cpu time    0.0355: real time    0.0358
    STRESS:  cpu time    0.5666: real time    0.5770
    FORCOR:  cpu time    0.2759: real time    0.2768
    OFIELD:  cpu time    0.0003: real time    0.0003
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     Specifying the vdW parameters                                           |
|     VDW_A1 = 0.398                                                          |
|     VDW_A2 = 4.421                                                          |
|     VDW_S8 = 1.989                                                          |
|     in the INCAR file will overwrite the defaults for b3-lyp. Please        |
|     make sure that is what you intended.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF b3-lyp    
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    1.9889
 VDW_A1       =    0.3981
 VDW_A2       =    4.4211
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.68547

 E6    (eV) :    -0.3627
 E8    (eV) :    -0.3228
 % E8        : 47.09
    FORVDW:  cpu time    0.0287: real time    0.0290

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    23.61659    23.61659    23.61659
  Ewald    -367.24191  -350.50204   234.18504    -0.00000     0.00000    -0.00000
  Hartree    49.62784    59.75520   213.93169     0.00000    -0.00000    -0.00000
  E(xc)     -64.67200   -64.64509   -61.29236    -0.00000    -0.00000     0.00000
  Local      50.02432    23.17585  -646.18050    -0.00000     0.00000    -0.00000
  n-local   -27.35676   -27.36506   -36.92855    -0.03606    -0.00156    -0.02079
  augment     1.12786     1.13422     0.93214     0.00000     0.00000     0.00000
  Kinetic   351.95870   351.91322   292.86354     0.35861     0.05102     0.01679
  Fock      -16.19661   -16.20198   -20.34414     0.00128     0.00044    -0.00132
  vdW        -0.89845    -0.87534    -0.78037     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01041     0.00558     0.00308     0.00000     0.00000     0.00000
  in kB      -0.22125     0.11852     0.06553     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       75.41
      direct lattice vectors                 reciprocal lattice vectors
     3.911019514  0.000000000  0.000000000     0.255687806  0.000000000  0.000000000
     0.000000000  4.547557493  0.000000000     0.000000000  0.219898264  0.000000000
     0.000000000  0.000000000  4.239841379     0.000000000  0.000000000  0.235857880

  length of vectors
     3.911019514  4.547557493  4.239841379     0.255687806  0.219898264  0.235857880


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.856E-09 0.374E-09 0.136E+03   0.146E-14 0.511E-15 -.143E+03   -.191E-17 0.137E-18 0.671E+01
   -.566E-09 -.220E-09 0.136E+03   0.159E-14 0.140E-14 -.143E+03   -.186E-17 0.122E-18 0.671E+01
   0.374E-10 0.105E-09 0.339E+02   -.327E-15 0.389E-15 -.404E+02   -.148E-19 0.200E-20 0.628E+01
   0.248E-10 -.314E-10 0.339E+02   -.499E-15 0.781E-15 -.404E+02   0.362E-19 0.197E-20 0.628E+01
   -.959E-09 -.135E-09 -.144E+03   -.183E-14 -.331E-14 0.183E+03   -.445E-17 -.111E-18 -.360E+02
   0.168E-08 -.280E-09 -.144E+03   0.171E-15 0.184E-15 0.183E+03   0.162E-17 -.205E-18 -.360E+02
 -----------------------------------------------------------------------------------------------
   0.107E-08 -.188E-09 0.509E+02   0.560E-15 -.407E-16 0.568E-13   -.659E-17 -.536E-19 -.461E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.01631        -0.000000     -0.000000      0.000526
      1.95551      2.27378      2.13623        -0.000000     -0.000000      0.000526
      0.00000      0.00000      3.17840         0.000000      0.000000      0.000173
      1.95551      2.27378      1.05848         0.000000      0.000000      0.000173
      0.00000      0.00000      1.16257        -0.000000     -0.000000     -0.000699
      1.95551      2.27378      3.28249         0.000000     -0.000000     -0.000699
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000054


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -47.86046600 eV

  energy  without entropy=      -47.86046600  energy(sigma->0) =      -47.86046600
  enthalpy is  TOTEN    =       -47.86041893 eV   P V=        0.00004707



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


    POTLOK:  cpu time    0.2769: real time    0.2776


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


     LOOP+:  cpu time  776.5307: real time  780.0758
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   104929. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      12532. kBytes
   fftplans  :       5003. kBytes
   grid      :       8503. kBytes
   one-center:          6. kBytes
   HF        :          9. kBytes
   nonlr-proj:       1193. kBytes
   wavefun   :      44211. kBytes
   fock_wrk  :       3472. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      777.652
                            User time (sec):      774.820
                          System time (sec):        2.832
                         Elapsed time (sec):      781.237
  
                   Maximum memory used (kb):      181412.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        65680
                          Major page faults:            0
                 Voluntary context switches:          596
