 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  18:58:34
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE 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 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 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
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Cr_pv 02Aug2007               :
 energy of atom  3       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  6       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  7       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  8       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Na Mg Cr  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Na Mg Cr  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.983  0.975  0.365-
   2  0.363  0.014  0.979- 214 2.72
   3  0.979  0.365  0.982-
   4  0.863  0.999  0.503- 123 2.11 120 2.12 117 2.16 122 2.18 213 2.59   9 3.65
   5  0.138  0.000  0.504- 121 2.12 118 2.12 124 2.15 119 2.15 213 2.60  10 3.65
   6  0.503  0.136  0.003- 126 2.11 129 2.11 132 2.16 127 2.16 214 2.58  13 3.60  14 3.60
   7  1.000  0.504  0.865- 139 2.11 136 2.12 133 2.17 138 2.19 215 2.59  11 3.64
   8  0.001  0.504  0.140- 134 2.12 137 2.12 135 2.15 140 2.15 215 2.60  12 3.65
   9  0.999  0.863  0.505- 141 2.14 146 2.14 144 2.21 147 2.22 213 2.57   4 3.65
  10  0.001  0.137  0.503- 143 2.11 148 2.11 145 2.14 142 2.14 213 2.61   5 3.65
  11  0.863  0.502  0.002- 152 2.10 155 2.11 154 2.16 149 2.18 215 2.59   7 3.64
  12  0.138  0.503  0.003- 153 2.11 150 2.12 156 2.14 151 2.14 215 2.60   8 3.65
  13  0.503  0.001  0.137- 160 2.10 163 2.12 157 2.13 162 2.14 214 2.53   6 3.60
  14  0.501  0.001  0.869- 161 2.09 158 2.12 159 2.16 164 2.17 214 2.52   6 3.60
  15  0.499  0.847  0.003- 216 1.54 128 2.05 131 2.05 125 2.05 130 2.06 214 2.89
  16  0.888  0.730  0.270-  44 1.09
  17  0.105  0.268  0.736-  45 1.09
  18  0.103  0.265  0.267-  46 1.09
  19  0.889  0.733  0.735-  47 1.09
  20  0.114  0.729  0.730-  48 1.09
  21  0.899  0.265  0.268-  49 1.09
  22  0.890  0.271  0.729-  50 1.09
  23  0.108  0.737  0.268-  51 1.09
  24  0.269  0.896  0.738-  52 1.09
  25  0.735  0.106  0.268-  53 1.09
  26  0.265  0.104  0.266-  54 1.09
  27  0.727  0.895  0.737-  55 1.09
  28  0.729  0.110  0.730-  56 1.09
  29  0.266  0.901  0.262-  57 1.09
  30  0.729  0.894  0.265-  58 1.09
  31  0.269  0.110  0.734-  59 1.09
  32  0.729  0.271  0.892-  60 1.09
  33  0.267  0.737  0.104-  61 1.09
  34  0.264  0.265  0.105-  62 1.09
  35  0.729  0.733  0.898-  63 1.09
  36  0.729  0.730  0.106-  64 1.09
  37  0.267  0.270  0.897-  65 1.09
  38  0.270  0.731  0.897-  66 1.09
  39  0.735  0.268  0.108-  67 1.09
  40  0.591  0.667  0.985- 116 1.10
  41  0.601  0.587  0.936- 116 1.10
  42  0.623  0.589  0.028- 116 1.10
  43  0.678  0.634  0.966- 116 1.10
  44  0.842  0.754  0.246-  16 1.09 112 1.40  92 1.40
  45  0.153  0.246  0.759-  17 1.09 113 1.40  93 1.40
  46  0.150  0.241  0.243-  18 1.09  94 1.40 110 1.40
  47  0.842  0.757  0.759-  19 1.09 111 1.40  95 1.40
  48  0.159  0.753  0.755-  20 1.09 114 1.40  96 1.40
  49  0.851  0.243  0.244-  21 1.09 115 1.40  97 1.40
  50  0.843  0.248  0.752-  22 1.09 108 1.40  98 1.40
  51  0.154  0.761  0.243-  23 1.09 109 1.40  99 1.40
  52  0.247  0.847  0.760-  24 1.09  96 1.40 100 1.41
  53  0.759  0.153  0.245-  25 1.09  97 1.40 101 1.40
  54  0.241  0.151  0.243-  26 1.09  94 1.40 102 1.40
  55  0.751  0.847  0.760-  27 1.09  95 1.40 103 1.41
  56  0.752  0.157  0.753-  28 1.09  98 1.40 104 1.40
  57  0.243  0.854  0.240-  29 1.09  99 1.40 105 1.40
  58  0.752  0.846  0.243-  30 1.09  92 1.40 106 1.40
  59  0.245  0.157  0.757-  31 1.09  93 1.40 107 1.40
  60  0.752  0.248  0.844-  32 1.09 104 1.40 108 1.40
  61  0.244  0.761  0.151-  33 1.09 109 1.40 105 1.40
  62  0.241  0.241  0.152-  34 1.09 102 1.40 110 1.40
  63  0.752  0.756  0.851-  35 1.09 111 1.40 103 1.40
  64  0.752  0.754  0.153-  36 1.09 112 1.40 106 1.40
  65  0.244  0.247  0.849-  37 1.09 107 1.40 113 1.40
  66  0.247  0.755  0.849-  38 1.09 100 1.40 114 1.40
  67  0.759  0.244  0.154-  39 1.09 101 1.40 115 1.40
  68  0.844  0.847  0.338- 165 1.36 192 1.36  92 1.47
  69  0.153  0.154  0.665- 191 1.35 166 1.35  93 1.46
  70  0.149  0.149  0.337- 190 1.35 167 1.35  94 1.46
  71  0.844  0.849  0.666- 168 1.35 189 1.36  95 1.47
  72  0.156  0.846  0.663- 169 1.35 194 1.36  96 1.47
  73  0.853  0.149  0.336- 170 1.35 193 1.36  97 1.46
  74  0.844  0.155  0.660- 171 1.35 196 1.35  98 1.46
  75  0.150  0.855  0.334- 195 1.35 172 1.36  99 1.47
  76  0.337  0.850  0.857- 212 1.35 173 1.36 100 1.47
  77  0.664  0.154  0.154- 174 1.35 211 1.35 101 1.46
  78  0.334  0.149  0.150- 175 1.35 210 1.36 102 1.46
  79  0.659  0.848  0.855- 209 1.35 176 1.36 103 1.47
  80  0.660  0.155  0.847- 177 1.35 206 1.35 104 1.46
  81  0.336  0.854  0.147- 205 1.35 178 1.35 105 1.47
  82  0.660  0.847  0.149- 208 1.35 179 1.35 106 1.47
  83  0.338  0.155  0.850- 207 1.35 180 1.35 107 1.46
  84  0.845  0.340  0.846- 202 1.36 181 1.36 108 1.46
  85  0.153  0.666  0.153- 201 1.35 182 1.35 109 1.46
  86  0.149  0.335  0.151- 204 1.35 183 1.35 110 1.46
  87  0.845  0.663  0.851- 203 1.35 184 1.35 111 1.46
  88  0.844  0.660  0.155- 200 1.35 185 1.35 112 1.46
  89  0.149  0.337  0.854- 186 1.35 199 1.36 113 1.46
  90  0.157  0.660  0.847- 187 1.35 198 1.35 114 1.46
  91  0.854  0.335  0.151- 197 1.35 188 1.36 115 1.46
  92  0.812  0.816  0.275-  44 1.40  58 1.40  68 1.47
  93  0.184  0.186  0.728-  59 1.40  45 1.40  69 1.46
  94  0.181  0.181  0.273-  54 1.40  46 1.40  70 1.46
  95  0.811  0.817  0.729-  47 1.40  55 1.40  71 1.47
  96  0.188  0.815  0.727-  48 1.40  52 1.40  72 1.47
  97  0.820  0.182  0.274-  53 1.40  49 1.40  73 1.46
  98  0.812  0.188  0.722-  56 1.40  50 1.40  74 1.46
  99  0.183  0.823  0.272-  51 1.40  57 1.40  75 1.47
 100  0.276  0.817  0.821-  66 1.40  52 1.41  76 1.47
 101  0.728  0.184  0.185-  67 1.40  53 1.40  77 1.46
 102  0.271  0.181  0.182-  54 1.40  62 1.40  78 1.46
 103  0.722  0.817  0.821-  63 1.40  55 1.41  79 1.47
 104  0.722  0.187  0.814-  56 1.40  60 1.40  80 1.46
 105  0.273  0.822  0.180-  61 1.40  57 1.40  81 1.47
 106  0.722  0.816  0.182-  64 1.40  58 1.40  82 1.47
 107  0.275  0.187  0.818-  59 1.40  65 1.40  83 1.46
 108  0.813  0.278  0.813-  50 1.40  60 1.40  84 1.46
 109  0.184  0.730  0.183-  51 1.40  61 1.40  85 1.46
 110  0.180  0.272  0.182-  46 1.40  62 1.40  86 1.46
 111  0.812  0.726  0.820-  47 1.40  63 1.40  87 1.46
 112  0.812  0.724  0.185-  44 1.40  64 1.40  88 1.46
 113  0.183  0.276  0.820-  45 1.40  65 1.40  89 1.46
 114  0.189  0.723  0.816-  48 1.40  66 1.40  90 1.46
 115  0.820  0.273  0.184-  49 1.40  67 1.40  91 1.46
 116  0.623  0.619  0.979-  40 1.10  43 1.10  42 1.10  41 1.10
 117  0.865  0.917  0.424- 165 1.33 144 1.36   4 2.16
 118  0.134  0.084  0.579- 166 1.32 143 1.35   5 2.12
 119  0.132  0.080  0.423- 167 1.33 142 1.35   5 2.15
 120  0.865  0.917  0.579- 168 1.32 141 1.35   4 2.12
 121  0.135  0.916  0.578- 169 1.32 146 1.35   5 2.12
 122  0.878  0.074  0.417- 170 1.33 145 1.35   4 2.18
 123  0.863  0.086  0.574- 171 1.32 148 1.35   4 2.11
 124  0.132  0.922  0.423- 172 1.32 147 1.35   5 2.15
 125  0.424  0.866  0.926- 173 1.32 164 1.36  15 2.05
 126  0.576  0.136  0.087- 174 1.32 163 1.35   6 2.11
 127  0.418  0.125  0.079- 175 1.33 162 1.35   6 2.16
 128  0.573  0.865  0.925- 176 1.32 161 1.35  15 2.05
 129  0.577  0.134  0.919- 177 1.32 158 1.35   6 2.11
 130  0.424  0.869  0.078- 178 1.33 157 1.35  15 2.06
 131  0.574  0.865  0.079- 179 1.32 160 1.35  15 2.05
 132  0.422  0.134  0.921- 180 1.32 159 1.36   6 2.16
 133  0.917  0.424  0.867- 181 1.33 154 1.36   7 2.17
 134  0.085  0.579  0.137- 182 1.32 153 1.35   8 2.12
 135  0.081  0.423  0.134- 183 1.33 156 1.35   8 2.15
 136  0.917  0.579  0.869- 184 1.32 155 1.35   7 2.12
 137  0.915  0.575  0.137- 185 1.32 152 1.35   8 2.12
 138  0.075  0.417  0.879- 186 1.33 151 1.35   7 2.19
 139  0.087  0.574  0.865- 187 1.32 150 1.35   7 2.11
 140  0.923  0.422  0.134- 188 1.32 149 1.35   8 2.15
 141  0.915  0.866  0.580- 189 1.32 120 1.35   9 2.14
 142  0.081  0.130  0.424- 190 1.32 119 1.35  10 2.14
 143  0.083  0.134  0.579- 191 1.32 118 1.35  10 2.11
 144  0.916  0.867  0.423- 192 1.33 117 1.36   9 2.21
 145  0.923  0.130  0.422- 193 1.32 122 1.35  10 2.14
 146  0.087  0.864  0.577- 194 1.32 121 1.35   9 2.14
 147  0.077  0.876  0.417- 195 1.33 124 1.35   9 2.22
 148  0.915  0.134  0.576- 196 1.32 123 1.35  10 2.11
 149  0.879  0.416  0.077- 197 1.33 140 1.35  11 2.18
 150  0.136  0.575  0.918- 198 1.32 139 1.35  12 2.12
 151  0.130  0.422  0.924- 199 1.32 138 1.35  12 2.14
 152  0.863  0.572  0.088- 200 1.32 137 1.35  11 2.10
 153  0.135  0.578  0.086- 201 1.32 134 1.35  12 2.11
 154  0.867  0.423  0.919- 202 1.33 133 1.36  11 2.16
 155  0.866  0.578  0.920- 203 1.32 136 1.35  11 2.11
 156  0.131  0.423  0.083- 204 1.32 135 1.35  12 2.14
 157  0.423  0.922  0.127- 205 1.32 130 1.35  13 2.13
 158  0.576  0.083  0.868- 206 1.32 129 1.35  14 2.12
 159  0.421  0.082  0.871- 207 1.33 132 1.36  14 2.16
 160  0.574  0.917  0.129- 208 1.32 131 1.35  13 2.10
 161  0.570  0.914  0.873- 209 1.32 128 1.35  14 2.09
 162  0.422  0.080  0.134- 210 1.32 127 1.35  13 2.14
 163  0.577  0.085  0.136- 211 1.32 126 1.35  13 2.12
 164  0.416  0.925  0.886- 212 1.34 125 1.36  14 2.17
 165  0.820  0.906  0.371- 117 1.33  68 1.36
 166  0.178  0.095  0.633- 118 1.32  69 1.35
 167  0.175  0.091  0.369- 119 1.33  70 1.35
 168  0.820  0.907  0.633- 120 1.32  71 1.35
 169  0.179  0.906  0.631- 121 1.32  72 1.35
 170  0.834  0.085  0.362- 122 1.33  73 1.35
 171  0.818  0.098  0.626- 123 1.32  74 1.35
 172  0.178  0.909  0.372- 124 1.32  75 1.36
 173  0.375  0.819  0.909- 125 1.32  76 1.36
 174  0.630  0.180  0.097- 126 1.32  77 1.35
 175  0.363  0.169  0.088- 127 1.33  78 1.35
 176  0.628  0.823  0.915- 128 1.32  79 1.36
 177  0.629  0.179  0.907- 129 1.32  80 1.35
 178  0.369  0.826  0.089- 130 1.33  81 1.35
 179  0.628  0.822  0.090- 131 1.32  82 1.35
 180  0.371  0.179  0.909- 132 1.32  83 1.35
 181  0.905  0.373  0.821- 133 1.33  84 1.36
 182  0.095  0.633  0.179- 134 1.32  85 1.35
 183  0.091  0.369  0.177- 135 1.33  86 1.35
 184  0.905  0.632  0.825- 136 1.32  87 1.35
 185  0.904  0.630  0.179- 137 1.32  88 1.35
 186  0.086  0.364  0.835- 138 1.33  89 1.35
 187  0.099  0.626  0.821- 139 1.32  90 1.35
 188  0.908  0.372  0.180- 140 1.32  91 1.36
 189  0.903  0.823  0.633- 141 1.32  71 1.36
 190  0.091  0.174  0.370- 142 1.32  70 1.35
 191  0.094  0.178  0.632- 143 1.32  69 1.35
 192  0.904  0.823  0.369- 144 1.33  68 1.36
 193  0.908  0.177  0.372- 145 1.32  73 1.36
 194  0.099  0.820  0.630- 146 1.32  72 1.36
 195  0.087  0.834  0.362- 147 1.33  75 1.35
 196  0.905  0.178  0.629- 148 1.32  74 1.35
 197  0.836  0.361  0.087- 149 1.33  91 1.35
 198  0.180  0.628  0.907- 150 1.32  90 1.35
 199  0.177  0.372  0.909- 151 1.32  89 1.36
 200  0.818  0.625  0.098- 152 1.32  88 1.35
 201  0.178  0.632  0.095- 153 1.32  85 1.35
 202  0.822  0.371  0.907- 154 1.33  84 1.36
 203  0.821  0.630  0.910- 155 1.32  87 1.35
 204  0.174  0.368  0.093- 156 1.32  86 1.35
 205  0.369  0.913  0.170- 157 1.32  81 1.35
 206  0.628  0.095  0.823- 158 1.32  80 1.35
 207  0.368  0.095  0.826- 159 1.33  83 1.35
 208  0.628  0.907  0.172- 160 1.32  82 1.35
 209  0.623  0.905  0.829- 161 1.32  79 1.35
 210  0.370  0.094  0.180- 162 1.32  78 1.36
 211  0.632  0.095  0.179- 163 1.32  77 1.35
 212  0.361  0.915  0.842- 164 1.34  76 1.35
 213  1.000  0.999  0.507-   9 2.57   4 2.59   5 2.60  10 2.61
 214  0.504  1.000  0.002-  14 2.52  13 2.53   6 2.58   2 2.72  15 2.89
 215  0.000  0.506  0.002-   7 2.59  11 2.59  12 2.60   8 2.60
 216  0.497  0.766  0.004-  15 1.54
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    216
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  17974
   dimension x,y,z NGX =   140 NGY =  144 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  288 NGZF=  280
   support grid    NGXF=   280 NGYF=  288 NGZF=  280
   ions per type =               3  11   1  28  73  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.33, 12.65, 12.33 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.65, 25.30, 24.66 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   140 NGY =  141 NGZ =  140
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Cr  H  C  N Cl  O                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.10 35.19 35.09*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.815E-26a.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 =  22.99 24.30 52.00  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 12.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     882.0000    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  =     58    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 =  0.45E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.22       210.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.830963  1.570293  9.394821  0.690500
  Thomas-Fermi vector in A             =   1.943770
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 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

 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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 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          109
 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  :      520.00
  volume of cell :     6744.47
      direct lattice vectors                 reciprocal lattice vectors
    18.880300000  0.000000000  0.000000000     0.052965260 -0.000002034 -0.000019412
     0.000726760 18.927399986  0.000000000     0.000000000  0.052833458 -0.000008391
     0.006917426  0.002997286 18.873298494     0.000000000  0.000000000  0.052984909

  length of vectors
    18.880300000 18.927400000 18.873300000     0.052965264  0.052833459  0.052984909


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6744.47
      direct lattice vectors                 reciprocal lattice vectors
    18.880300000  0.000000000  0.000000000     0.052965260 -0.000002034 -0.000019412
     0.000726760 18.927399986  0.000000000     0.000000000  0.052833458 -0.000008391
     0.006917426  0.002997286 18.873298494     0.000000000  0.000000000  0.052984909

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.98250866  0.97539318  0.36470678
   0.36299992  0.01433877  0.97901117
   0.97870004  0.36502034  0.98220510
   0.86250976  0.99945750  0.50317754
   0.13768955  0.00049441  0.50448203
   0.50254937  0.13639973  0.00259997
   0.99987863  0.50392535  0.86525734
   0.00139540  0.50366244  0.14000202
   0.99929135  0.86305921  0.50484074
   0.00090665  0.13656873  0.50349386
   0.86345568  0.50171151  0.00188202
   0.13797462  0.50277747  0.00322360
   0.50258390  0.00124850  0.13652145
   0.50093802  0.00066022  0.86872308
   0.49912749  0.84736374  0.00251625
   0.88832976  0.73048655  0.26985002
   0.10462355  0.26811153  0.73597363
   0.10333470  0.26494022  0.26704765
   0.88889815  0.73327279  0.73486836
   0.11359131  0.72913718  0.73033763
   0.89857291  0.26540507  0.26758280
   0.88988057  0.27136299  0.72870304
   0.10764717  0.73708100  0.26794733
   0.26935550  0.89566013  0.73818787
   0.73523517  0.10590506  0.26779103
   0.26487997  0.10372857  0.26619618
   0.72747092  0.89467121  0.73736395
   0.72889356  0.10978113  0.73019086
   0.26618432  0.90143197  0.26240034
   0.72901993  0.89417642  0.26529332
   0.26917027  0.11024342  0.73355964
   0.72909996  0.27108572  0.89151666
   0.26686620  0.73673182  0.10416992
   0.26409827  0.26495223  0.10451167
   0.72931162  0.73278406  0.89848470
   0.72889805  0.73032912  0.10630203
   0.26720237  0.27002083  0.89671236
   0.26995307  0.73112060  0.89682893
   0.73531201  0.26822901  0.10751380
   0.59138566  0.66702751  0.98542658
   0.60080668  0.58700431  0.93575005
   0.62269709  0.58866330  0.02809366
   0.67787377  0.63368217  0.96557314
   0.84170126  0.75428763  0.24568784
   0.15256867  0.24564946  0.75885145
   0.15022498  0.24132375  0.24314510
   0.84189452  0.75658968  0.75882390
   0.15947346  0.75341017  0.75545088
   0.85083301  0.24276537  0.24446124
   0.84262089  0.24823774  0.75234809
   0.15391250  0.76109402  0.24325531
   0.24695991  0.84724855  0.75996944
   0.75891256  0.15302772  0.24460536
   0.24112388  0.15067428  0.24275831
   0.75113504  0.84739854  0.76028999
   0.75196347  0.15730542  0.75313279
   0.24308024  0.85353878  0.24023146
   0.75216410  0.84634718  0.24302270
   0.24525812  0.15692805  0.75736258
   0.75221748  0.24801771  0.84397065
   0.24359366  0.76079318  0.15117230
   0.24070197  0.24130971  0.15166718
   0.75226630  0.75627182  0.85104361
   0.75205903  0.75410833  0.15349569
   0.24412197  0.24675257  0.84925166
   0.24739529  0.75458250  0.84919655
   0.75893202  0.24434509  0.15440968
   0.84443933  0.84743112  0.33772528
   0.15262628  0.15406277  0.66472270
   0.14937811  0.14894921  0.33657551
   0.84390175  0.84863239  0.66571034
   0.15627904  0.84645917  0.66348392
   0.85327508  0.14866456  0.33574947
   0.84414619  0.15535005  0.65974848
   0.15017055  0.85477125  0.33449055
   0.33702200  0.84982947  0.85666424
   0.66391330  0.15365809  0.15409972
   0.33394290  0.14863106  0.15031660
   0.65854951  0.84784960  0.85457770
   0.66026062  0.15452842  0.84701198
   0.33608397  0.85350977  0.14651864
   0.66008571  0.84740401  0.14859724
   0.33775668  0.15490359  0.85001994
   0.84544476  0.34016634  0.84597984
   0.15303500  0.66586858  0.15313592
   0.14896638  0.33517264  0.15128728
   0.84533410  0.66348043  0.85095406
   0.84372860  0.66004289  0.15487065
   0.14898499  0.33659994  0.85351588
   0.15676815  0.65977105  0.84725518
   0.85372160  0.33499194  0.15130530
   0.81192601  0.81560259  0.27476437
   0.18402522  0.18626167  0.72762586
   0.18065327  0.18083893  0.27330252
   0.81143168  0.81720866  0.72895419
   0.18846992  0.81538093  0.72695984
   0.82025286  0.18221826  0.27431082
   0.81216331  0.18773286  0.72232472
   0.18316932  0.82288668  0.27182530
   0.27641492  0.81672226  0.82109495
   0.72798194  0.18429187  0.18485057
   0.27106930  0.18088351  0.18197137
   0.72155180  0.81687121  0.82137894
   0.72203372  0.18738444  0.81396742
   0.27326518  0.82234650  0.17980853
   0.72228336  0.81556440  0.18226332
   0.27520247  0.18720522  0.81804354
   0.81258309  0.27829034  0.81318801
   0.18403116  0.73005492  0.18300246
   0.18030703  0.27163230  0.18240903
   0.81244057  0.72615748  0.81974012
   0.81175104  0.72354972  0.18519126
   0.18254103  0.27570417  0.81969879
   0.18869067  0.72312324  0.81649374
   0.82036394  0.27342942  0.18416389
   0.62320940  0.61909912  0.97863233
   0.86495406  0.91718989  0.42376005
   0.13424053  0.08387594  0.57934335
   0.13168291  0.07998356  0.42341565
   0.86485834  0.91749703  0.57944031
   0.13524295  0.91587742  0.57778930
   0.87788615  0.07443977  0.41663305
   0.86307202  0.08593364  0.57374656
   0.13186620  0.92150807  0.42311099
   0.42388325  0.86568432  0.92635477
   0.57576623  0.13640539  0.08697367
   0.41783510  0.12540408  0.07904183
   0.57278026  0.86493484  0.92495490
   0.57665805  0.13359870  0.91883621
   0.42376277  0.86932944  0.07805790
   0.57403668  0.86527221  0.07900209
   0.42234134  0.13381390  0.92108595
   0.91734835  0.42403924  0.86733647
   0.08455188  0.57878477  0.13653893
   0.08123576  0.42295446  0.13402533
   0.91659435  0.57879976  0.86924922
   0.91504864  0.57534996  0.13719329
   0.07493280  0.41718431  0.87937411
   0.08725161  0.57370987  0.86541629
   0.92291059  0.42162206  0.13367775
   0.91472585  0.86634782  0.57997917
   0.08094813  0.13009184  0.42363024
   0.08338628  0.13390137  0.57893325
   0.91634224  0.86705587  0.42261346
   0.92260906  0.12987652  0.42209739
   0.08661688  0.86352173  0.57677411
   0.07656742  0.87638709  0.41738809
   0.91547592  0.13436682  0.57569269
   0.87946880  0.41553140  0.07708139
   0.13622057  0.57488455  0.91753914
   0.13042374  0.42161784  0.92436465
   0.86308238  0.57215654  0.08816318
   0.13490074  0.57826658  0.08577833
   0.86731229  0.42299977  0.91889237
   0.86624769  0.57761513  0.91997697
   0.13145168  0.42264815  0.08323293
   0.42341238  0.92172670  0.12683263
   0.57625748  0.08338113  0.86813601
   0.42105605  0.08243653  0.87107296
   0.57407688  0.91678542  0.12867226
   0.56967878  0.91422452  0.87304930
   0.42168087  0.08042716  0.13446881
   0.57733700  0.08476556  0.13625705
   0.41638741  0.92460530  0.88600252
   0.81983783  0.90590665  0.37114604
   0.17816848  0.09544860  0.63264564
   0.17501207  0.09059847  0.36918772
   0.82012283  0.90741751  0.63251848
   0.17920867  0.90617873  0.63145666
   0.83404932  0.08519997  0.36238710
   0.81789212  0.09803110  0.62597431
   0.17816005  0.90903529  0.37213315
   0.37504834  0.81870804  0.90928250
   0.62954759  0.18007328  0.09710968
   0.36287026  0.16852058  0.08791203
   0.62796220  0.82319487  0.91465729
   0.62877541  0.17865700  0.90667829
   0.36919563  0.82647662  0.08890815
   0.62755035  0.82152116  0.09021581
   0.37058799  0.17944756  0.90888988
   0.90467560  0.37251064  0.82147644
   0.09489784  0.63319170  0.17927285
   0.09100211  0.36850223  0.17709570
   0.90454285  0.63206969  0.82549163
   0.90390676  0.62988324  0.17945989
   0.08556550  0.36378998  0.83459974
   0.09912746  0.62644207  0.82089678
   0.90793585  0.37200403  0.18046342
   0.90262708  0.82275438  0.63348386
   0.09081566  0.17370332  0.36962590
   0.09383373  0.17837188  0.63193299
   0.90447607  0.82319200  0.36893816
   0.90836567  0.17667901  0.37227038
   0.09881392  0.81955904  0.62998474
   0.08703366  0.83428817  0.36170201
   0.90466620  0.17828834  0.62902465
   0.83578146  0.36110553  0.08713845
   0.18015965  0.62821206  0.90716310
   0.17710150  0.37193986  0.90933972
   0.81796934  0.62470892  0.09821654
   0.17827960  0.63228995  0.09514977
   0.82209973  0.37078695  0.90654053
   0.82117605  0.63010048  0.90957339
   0.17428910  0.36803268  0.09282744
   0.36860338  0.91284388  0.16974033
   0.62815263  0.09542591  0.82262992
   0.36831541  0.09464445  0.82629012
   0.62774685  0.90658851  0.17236786
   0.62321724  0.90454608  0.82893035
   0.36987707  0.09383655  0.17951711
   0.63202038  0.09454886  0.17880499
   0.36141100  0.91532621  0.84231752
   0.99988766  0.99877380  0.50671535
   0.50442404  0.99991298  0.00233028
   0.00045109  0.50635446  0.00221106
   0.49699561  0.76614318  0.00389598
 
 position of ions in cartesian coordinates  (Angst):
  18.55329000 18.46275000  6.88322000
   6.86033000  0.27433000 18.47717000
  18.48521000  6.91183000 18.53745000
  16.28865000 18.91864000  9.49662000
   2.60311000  0.01087000  9.52124000
   9.48840000  2.58170000  0.04907000
  18.88436000  9.54059000 16.33026000
   0.02768000  9.53344000  2.64230000
  18.87104000 16.33698000  9.52801000
   0.02070000  2.58640000  9.50259000
  16.30268000  9.49610000  0.03552000
   2.60539000  9.51628000  0.06084000
   9.48988000  0.02404000  2.57661000
   9.46387000  0.01510000 16.39567000
   9.42431000 16.03840000  0.04749000
  16.77433000 13.82702000  5.09296000
   1.98061000  5.07686000 13.89025000
   1.95303000  5.01543000  5.04007000
  16.78828000 13.88115000 13.86939000
   2.15022000 13.80286000 13.78388000
  16.96737000  5.02423000  5.05017000
  16.80645000  5.13838000 13.75303000
   2.03480000 13.95183000  5.05705000
   5.09127000 16.95473000 13.93204000
  13.88339000  2.00531000  5.05410000
   5.00293000  1.96411000  5.02400000
  13.74062000 16.93601000 13.91649000
  13.76686000  2.08006000 13.78111000
   5.02811000 17.06255000  4.95236000
  13.76660000 16.92523000  5.00696000
   5.08717000  2.08882000 13.84469000
  13.77199000  5.13362000 16.82586000
   5.03977000 13.94473000  1.96603000
   4.98717000  5.01517000  1.97248000
  13.77637000 13.87239000 16.95737000
  13.76308000 13.82355000  2.00627000
   5.05126000  5.11348000 16.92392000
   5.10353000 13.84090000 16.92612000
  13.88385000  5.07720000  2.02914000
  11.17284000 12.62805000 18.59825000
  11.35031000 11.11327000 17.66069000
  11.75733000 11.14195000  0.53022000
  12.80560000 11.99685000 18.22355000
  15.89382000 14.27744000  4.63694000
   2.88597000  4.65178000 14.32203000
   2.83815000  4.56836000  4.58895000
  15.90102000 14.32255000 14.32151000
   3.01668000 14.26236000 14.25785000
  16.06585000  4.59565000  4.61379000
  15.91432000  4.70075000 14.19929000
   2.90815000 14.40626000  4.59103000
   4.66855000 16.03849000 14.34313000
  14.33030000  2.89715000  4.61651000
   4.55428000  2.85260000  4.58165000
  14.18753000 16.04133000 14.34918000
  14.20262000  2.97964000 14.21410000
   4.59171000 16.15599000  4.53396000
  14.20338000 16.01988000  4.58664000
   4.63590000  2.97251000 14.29393000
  14.20811000  4.69686000 15.92851000
   4.60072000 14.40029000  2.85312000
   4.54575000  4.56782000  2.86246000
  14.20945000 14.31681000 16.06200000
  14.20071000 14.27377000  2.89697000
   4.61515000  4.67293000 16.02818000
   4.67732000 14.28483000 16.02714000
  14.33011000  4.62528000  2.91422000
  15.94622000 16.04068000  6.37399000
   2.88634000  2.91800000 12.54551000
   2.82274000  2.82023000  6.35229000
  15.93834000 16.06440000 12.56415000
   2.95580000 16.02326000 12.52213000
  16.11252000  2.81484000  6.33670000
  15.94241000  2.94235000 12.45163000
   2.83820000 16.17960000  6.31294000
   6.36962000 16.08763000 16.16808000
  12.53606000  2.90881000  2.90837000
   6.30609000  2.81365000  2.83697000
  12.44014000 16.05015000 16.12870000
  12.47189000  2.92736000 15.98591000
   6.34700000 16.15516000  2.76529000
  12.46426000 16.03960000  2.80452000
   6.38294000  2.93447000 16.04268000
  15.96835000  6.44100000 15.96643000
   2.89089000 12.60362000  2.89018000
   2.81382000  6.34440000  2.85529000
  15.96653000 12.56051000 16.06031000
  15.93140000 12.49336000  2.92292000
   2.81903000  6.37352000 16.10866000
   2.96617000 12.49029000 15.99050000
  16.11981000  6.34098000  2.85563000
  15.33190000 15.43806000  5.18571000
   3.47962000  3.52763000 13.73270000
   3.41281000  3.42363000  5.15812000
  15.32571000 15.46982000 13.75777000
   3.56399000 15.43522000 13.72013000
  15.48865000  3.44974000  5.17715000
  15.33902000  3.55546000 13.63265000
   3.46077000 15.57592000  5.13024000
   5.22507000 15.46089000 15.49677000
  13.74593000  3.48872000  3.48874000
   5.11926000  3.42420000  3.43440000
  13.62939000 15.46371000 15.50213000
  13.63798000  3.54914000 15.36225000
   5.16117000 15.56542000  3.39358000
  13.63878000 15.43706000  3.43991000
   5.20170000  3.54576000 15.43918000
  15.34764000  5.26975000 15.34754000
   3.47636000 13.81859000  3.45386000
   3.40571000  5.14184000  3.44266000
  15.34532000 13.74673000 15.47120000
  15.32791000 13.69547000  3.49517000
   3.45230000  5.22082000 15.47042000
   3.56871000 13.68929000 15.40993000
  15.49019000  5.17586000  3.47578000
  11.77360000 11.72087000 18.47002000
  16.33419000 17.36129000  7.99775000
   2.53857000  1.58929000 10.93412000
   2.48920000  1.51515000  7.99125000
  16.33346000 17.36757000 10.93595000
   2.55809000 17.33691000 10.90479000
  16.57769000  1.41020000  7.86324000
  16.29909000  1.62822000 10.82849000
   2.49327000 17.44302000  7.98550000
   8.01008000 16.38793000 17.48337000
  10.87134000  2.58206000  1.64148000
   7.88949000  2.37381000  1.49178000
  10.82129000 16.37374000 17.45695000
  10.89393000  2.53143000 17.34147000
   8.00194000 16.45438000  1.47321000
  10.83916000 16.37759000  1.49103000
   7.98040000  2.53551000 17.38393000
  17.32612000  8.02856000 16.36950000
   1.59773000 10.95530000  2.57694000
   1.53499000  8.00583000  2.52950000
  17.31201000 10.95778000 16.40560000
  17.27776000 10.89029000  2.58929000
   1.42114000  7.89885000 16.59669000
   1.65374000 10.86143000 16.33326000
  17.42606000  7.98061000  2.52294000
  17.27494000 16.39945000 10.94612000
   1.53135000  2.46357000  7.99530000
   1.57846000  2.53614000 10.92638000
  17.30437000 16.41238000  7.97611000
  17.42215000  2.45949000  7.96637000
   1.63997000 16.34595000 10.88563000
   1.44914000 16.58898000  7.87749000
  17.28854000  2.54494000 10.86522000
  16.60547000  7.86516000  1.45478000
   2.57865000 10.88382000 17.31699000
   2.46914000  7.98290000 17.44581000
  16.29628000 10.82970000  1.66393000
   2.54798000 10.94534000  1.61892000
  16.38178000  8.00904000 17.34253000
  16.36180000 10.93551000 17.36300000
   2.48273000  7.99988000  1.57088000
   7.99570000 17.44627000  2.39375000
  10.88598000  1.58079000 16.38459000
   7.95575000  1.56292000 16.44002000
  10.84030000 17.35275000  2.42847000
  10.76241000 17.30651000 16.47732000
   7.96245000  1.52268000  2.53787000
  10.90130000  1.60480000  2.57162000
   7.86832000 17.50303000 16.72179000
  15.48201000 17.14757000  7.00475000
   3.36832000  1.80849000 11.94011000
   3.30690000  1.71590000  6.96779000
  15.48920000 17.17695000 11.93771000
   3.38854000 17.15350000 11.91767000
  15.74967000  1.61370000  6.83944000
  15.44645000  1.85735000 11.81420000
   3.36695000 17.20679000  7.02338000
   7.08791000 15.49874000 17.16116000
  11.88685000  3.40861000  1.83278000
   6.85183000  3.18992000  1.65919000
  11.86304000 15.58368000 17.26260000
  11.87787000  3.38423000 17.11201000
   6.97174000 15.64332000  1.67799000
  11.84956000 15.54953000  1.70267000
   7.00323000  3.39920000 17.15375000
  17.08650000  7.05312000 15.50397000
   1.79340000 11.98521000  3.38347000
   1.71964000  6.97532000  3.34238000
  17.08421000 11.96591000 15.57975000
  17.06773000 11.92259000  3.38700000
   1.62154000  6.88810000 15.75165000
   1.87769000 11.85938000 15.49303000
  17.14362000  7.04161000  3.40594000
  17.04685000 15.57450000 11.95593000
   1.71731000  3.28886000  6.97606000
   1.77611000  3.37801000 11.92666000
  17.07993000 15.58199000  6.96308000
  17.15292000  3.34519000  7.02597000
   1.87059000 15.51401000 11.88989000
   1.64633000 15.79199000  6.82651000
  17.08485000  3.37642000 11.87177000
  15.78067000  6.83505000  1.64459000
   3.40820000 11.89314000 17.12116000
   3.35029000  7.04258000 17.16224000
  15.44464000 11.82441000  1.85367000
   3.36709000 11.96789000  1.79579000
  15.52803000  7.02075000 17.10941000
  15.51080000 11.92889000 17.16665000
   3.29154000  6.96618000  1.75196000
   6.96118000 17.27827000  3.20356000
  11.86547000  1.80863000 15.52574000
   6.95969000  1.79385000 15.59482000
  11.85390000 17.15988000  3.25315000
  11.77292000 17.12319000 15.64465000
   6.98470000  1.77662000  3.38808000
  11.93404000  1.79010000  3.37464000
   6.83004000 17.32727000 15.89731000
  18.88241000 18.90571000  9.56339000
   9.52442000 18.92576000  0.04398000
   0.00890000  9.58398000  0.04173000
   9.38401000 14.50111000  0.07353000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   90792

 maximum and minimum number of plane-waves per node :      9082     9077

 maximum number of plane-waves:     90792
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 WARNING: aliasing errors must be expected set NGX to 142 to avoid them
 NGY is ok and might be reduce to 142
 WARNING: aliasing errors must be expected set NGZ to 142 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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)


 total amount of memory used by VASP on root node   188481. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41840. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48444. kBytes
 
     INWAV:  cpu time    5.2342: real time    5.2363
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 357911 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          820 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.094
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0133: real time    0.0133


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


    POTLOK:  cpu time    0.6838: real time    0.6841
    SETDIJ:  cpu time    0.0454: real time    0.0454
    TRIAL :  cpu time    9.6038: real time    9.6113
    CORREC:  cpu time    3.2692: real time    3.2714
    CHARGE:  cpu time    0.8628: real time    0.8633
    --------------------------------------------
      LOOP:  cpu time   14.4814: real time   14.4921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1603250E+04  (-0.1375876E-05)
 number of electron     881.9999975 magnetization      -0.0000000
 augmentation part       43.8114403 magnetization       0.0003359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       551.22501486
  Ewald energy   TEWEN  =     52259.74090669
  -Hartree energ DENC   =    -88952.83343166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2722.91569302
  PAW double counting   =     85474.04595128   -85402.80941722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10603.47425004
  atomic energy  EATOM  =     42347.93933055
  ---------------------------------------------------
  free energy    TOTEN  =     -1603.25020251 eV

  energy without entropy =    -1603.25020251  energy(sigma->0) =    -1603.25020251


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




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


    POTLOK:  cpu time    0.6809: real time    0.6826
    SETDIJ:  cpu time    0.0399: real time    0.0402
    TRIAL :  cpu time    9.5454: real time    9.5505
    CORREC:  cpu time    3.2815: real time    3.2832
    CHARGE:  cpu time    0.8682: real time    0.8686
    --------------------------------------------
      LOOP:  cpu time   14.4164: real time   14.4258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1367138E-05  (-0.5462202E-06)
 number of electron     881.9999975 magnetization      -0.0000000
 augmentation part       43.8114567 magnetization       0.0003359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       551.22501486
  Ewald energy   TEWEN  =     52259.74090669
  -Hartree energ DENC   =    -88952.84870495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2722.91667554
  PAW double counting   =     85474.02850291   -85402.79183402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10603.46009546
  atomic energy  EATOM  =     42347.93933055
  ---------------------------------------------------
  free energy    TOTEN  =     -1603.25020388 eV

  energy without entropy =    -1603.25020388  energy(sigma->0) =    -1603.25020388


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




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


    POTLOK:  cpu time    0.6796: real time    0.6802
    SETDIJ:  cpu time    0.0398: real time    0.0400
    TRIAL :  cpu time    9.5163: real time    9.5206
    CORREC:  cpu time    3.2620: real time    3.2643
    CHARGE:  cpu time    0.8606: real time    0.8612
    --------------------------------------------
      LOOP:  cpu time   14.3593: real time   14.3669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5341572E-06  (-0.2257834E-06)
 number of electron     881.9999975 magnetization      -0.0000000
 augmentation part       43.8114592 magnetization       0.0003358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       551.22501486
  Ewald energy   TEWEN  =     52259.74090669
  -Hartree energ DENC   =    -88952.84920576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2722.91672849
  PAW double counting   =     85474.03530062   -85402.79877934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10603.45950052
  atomic energy  EATOM  =     42347.93933055
  ---------------------------------------------------
  free energy    TOTEN  =     -1603.25020441 eV

  energy without entropy =    -1603.25020441  energy(sigma->0) =    -1603.25020441


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


  average scaling for gradient   0.9651


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0025  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.9502       2 -53.9088       3 -53.9115       4 -44.2086       5 -44.0814
       6 -44.1545       7 -44.2204       8 -44.0784       9 -44.4063      10 -44.0262
      11 -44.1917      12 -44.0311      13 -43.9876      14 -44.1771      15 -80.5933
      16 -39.9759      17 -40.1010      18 -40.1181      19 -39.7267      20 -39.8638
      21 -40.1234      22 -39.9854      23 -40.0376      24 -39.9986      25 -40.0695
      26 -40.1229      27 -39.7768      28 -39.8934      29 -40.1174      30 -40.0048
      31 -40.1015      32 -39.9799      33 -39.9963      34 -40.1465      35 -39.7435
      36 -39.8709      37 -40.1666      38 -39.9223      39 -40.0777      40 -38.5917
      41 -38.7228      42 -38.7260      43 -38.6196      44 -56.9163      45 -57.0678
      46 -57.0748      47 -56.6798      48 -56.8451      49 -57.0631      50 -56.9208
      51 -56.9934      52 -56.9348      53 -57.0284      54 -57.0715      55 -56.7303
      56 -56.8704      57 -57.0601      58 -56.9550      59 -57.0617      60 -56.9170
      61 -56.9823      62 -57.0892      63 -56.6937      64 -56.8755      65 -57.1025
      66 -56.8855      67 -57.0368      68 -58.5867      69 -58.2109      70 -58.3878
      71 -58.0649      72 -58.1605      73 -58.4924      74 -58.1511      75 -58.5333
      76 -58.5465      77 -58.2134      78 -58.4959      79 -58.1719      80 -58.1448
      81 -58.4675      82 -58.2101      83 -58.6337      84 -58.5576      85 -58.1619
      86 -58.3845      87 -58.0418      88 -58.1409      89 -58.5179      90 -58.1242
      91 -58.5237      92 -57.3848      93 -57.4228      94 -57.4689      95 -57.1068
      96 -57.2734      97 -57.4514      98 -57.2698      99 -57.4514     100 -57.3506
     101 -57.3973     102 -57.4895     103 -57.1245     104 -57.2693     105 -57.4351
     106 -57.2994     107 -57.5055     108 -57.3607     109 -57.3534     110 -57.4762
     111 -57.0815     112 -57.2691     113 -57.4898     114 -57.2412     115 -57.4602
     116 -55.0648     117 -73.5767     118 -73.1700     119 -73.3298     120 -73.0627
     121 -73.1280     122 -73.4428     123 -73.1517     124 -73.4835     125 -73.9726
     126 -73.1860     127 -73.4461     128 -73.6167     129 -73.1307     130 -73.8446
     131 -73.6079     132 -73.6188     133 -73.5640     134 -73.1283     135 -73.3157
     136 -73.0598     137 -73.1291     138 -73.4580     139 -73.1267     140 -73.4836
     141 -73.0852     142 -73.3243     143 -73.1640     144 -73.5874     145 -73.4507
     146 -73.1624     147 -73.4944     148 -73.1345     149 -73.4719     150 -73.1075
     151 -73.4695     152 -73.1349     153 -73.1225     154 -73.5657     155 -73.0528
     156 -73.3155     157 -73.4145     158 -73.1359     159 -73.6274     160 -73.1878
     161 -73.2032     162 -73.4525     163 -73.1775     164 -73.4975     165 -72.4255
     166 -72.0425     167 -72.2044     168 -71.9086     169 -71.9993     170 -72.3316
     171 -71.9956     172 -72.3540     173 -72.3484     174 -72.0502     175 -72.3365
     176 -72.0013     177 -71.9939     178 -72.2712     179 -72.0208     180 -72.4785
     181 -72.4058     182 -71.9988     183 -72.1974     184 -71.8920     185 -71.9875
     186 -72.3563     187 -71.9728     188 -72.3506     189 -71.9041     190 -72.2074
     191 -72.0438     192 -72.4243     193 -72.3214     194 -71.9903     195 -72.3670
     196 -71.9990     197 -72.3686     198 -71.9665     199 -72.3433     200 -71.9837
     201 -71.9916     202 -72.4089     203 -71.8972     204 -72.1988     205 -72.2905
     206 -71.9856     207 -72.4836     208 -72.0570     209 -72.0351     210 -72.3135
     211 -72.0438     212 -72.3879     213 -99.4671     214 -99.3298     215 -99.4175
     216 -79.9758
 
 
 
 E-fermi :  -2.7613     XC(G=0):  -3.8777     alpha+bet : -2.9212


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.1175      1.00000
      2     -46.3963      1.00000
      3     -46.3781      1.00000
      4     -28.1448      1.00000
      5     -28.1334      1.00000
      6     -28.1151      1.00000
      7     -28.1074      1.00000
      8     -28.1052      1.00000
      9     -28.0956      1.00000
     10     -28.0918      1.00000
     11     -28.0757      1.00000
     12     -28.0750      1.00000
     13     -26.6717      1.00000
     14     -26.5892      1.00000
     15     -26.5808      1.00000
     16     -26.5788      1.00000
     17     -26.5308      1.00000
     18     -26.5276      1.00000
     19     -26.5255      1.00000
     20     -26.5113      1.00000
     21     -26.5085      1.00000
     22     -26.5062      1.00000
     23     -26.4026      1.00000
     24     -26.3872      1.00000
     25     -26.2957      1.00000
     26     -26.2672      1.00000
     27     -26.2364      1.00000
     28     -26.2360      1.00000
     29     -26.1926      1.00000
     30     -26.1869      1.00000
     31     -26.1856      1.00000
     32     -26.1727      1.00000
     33     -26.1574      1.00000
     34     -26.1555      1.00000
     35     -26.0897      1.00000
     36     -26.0752      1.00000
     37     -21.7074      1.00000
     38     -21.6781      1.00000
     39     -21.6118      1.00000
     40     -21.6041      1.00000
     41     -21.5541      1.00000
     42     -21.5289      1.00000
     43     -21.5208      1.00000
     44     -21.5172      1.00000
     45     -21.5128      1.00000
     46     -21.4997      1.00000
     47     -21.4787      1.00000
     48     -21.3750      1.00000
     49     -21.3619      1.00000
     50     -21.3212      1.00000
     51     -21.2796      1.00000
     52     -21.2493      1.00000
     53     -21.2449      1.00000
     54     -21.2111      1.00000
     55     -21.1985      1.00000
     56     -21.1845      1.00000
     57     -21.1838      1.00000
     58     -21.1723      1.00000
     59     -21.1640      1.00000
     60     -21.0875      1.00000
     61     -21.0804      1.00000
     62     -20.3839      1.00000
     63     -20.3407      1.00000
     64     -20.3155      1.00000
     65     -20.2857      1.00000
     66     -20.2168      1.00000
     67     -20.2101      1.00000
     68     -20.1929      1.00000
     69     -19.9645      1.00000
     70     -19.9592      1.00000
     71     -19.9140      1.00000
     72     -19.8808      1.00000
     73     -19.8321      1.00000
     74     -19.7876      1.00000
     75     -19.7557      1.00000
     76     -19.7536      1.00000
     77     -19.7431      1.00000
     78     -19.6769      1.00000
     79     -19.6692      1.00000
     80     -19.6347      1.00000
     81     -19.5303      1.00000
     82     -19.5160      1.00000
     83     -19.4858      1.00000
     84     -19.4825      1.00000
     85     -19.4052      1.00000
     86     -19.2998      1.00000
     87     -19.1498      1.00000
     88     -19.0783      1.00000
     89     -18.9613      1.00000
     90     -18.9446      1.00000
     91     -18.9197      1.00000
     92     -18.8660      1.00000
     93     -18.8074      1.00000
     94     -18.7896      1.00000
     95     -18.7579      1.00000
     96     -18.6110      1.00000
     97     -17.1275      1.00000
     98     -17.0935      1.00000
     99     -17.0795      1.00000
    100     -17.0735      1.00000
    101     -17.0504      1.00000
    102     -17.0379      1.00000
    103     -17.0123      1.00000
    104     -16.9688      1.00000
    105     -16.9564      1.00000
    106     -16.9540      1.00000
    107     -16.9308      1.00000
    108     -16.8731      1.00000
    109     -16.8726      1.00000
    110     -16.8360      1.00000
    111     -16.7212      1.00000
    112     -16.6845      1.00000
    113     -14.7505      1.00000
    114     -14.7348      1.00000
    115     -14.7002      1.00000
    116     -14.6929      1.00000
    117     -14.6696      1.00000
    118     -14.6619      1.00000
    119     -14.6498      1.00000
    120     -14.6395      1.00000
    121     -14.5773      1.00000
    122     -14.5719      1.00000
    123     -14.5673      1.00000
    124     -14.5626      1.00000
    125     -14.5552      1.00000
    126     -14.5385      1.00000
    127     -14.3965      1.00000
    128     -14.3560      1.00000
    129     -14.3493      1.00000
    130     -14.3368      1.00000
    131     -14.3171      1.00000
    132     -14.2860      1.00000
    133     -14.2101      1.00000
    134     -14.1899      1.00000
    135     -14.1665      1.00000
    136     -14.1595      1.00000
    137     -14.0953      1.00000
    138     -14.0641      1.00000
    139     -14.0314      1.00000
    140     -14.0210      1.00000
    141     -14.0159      1.00000
    142     -13.9496      1.00000
    143     -13.9407      1.00000
    144     -13.9211      1.00000
    145     -13.8146      1.00000
    146     -13.7910      1.00000
    147     -13.7498      1.00000
    148     -13.7364      1.00000
    149     -13.6924      1.00000
    150     -13.6818      1.00000
    151     -13.6684      1.00000
    152     -13.6587      1.00000
    153     -13.6370      1.00000
    154     -13.5937      1.00000
    155     -13.5632      1.00000
    156     -13.5538      1.00000
    157     -13.5427      1.00000
    158     -13.5338      1.00000
    159     -13.5183      1.00000
    160     -13.4179      1.00000
    161     -13.3786      1.00000
    162     -12.6421      1.00000
    163     -12.6077      1.00000
    164     -12.5567      1.00000
    165     -12.5430      1.00000
    166     -12.5257      1.00000
    167     -12.5149      1.00000
    168     -12.4885      1.00000
    169     -12.4779      1.00000
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    549       3.2157      0.00000
    550       3.2389      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.1175      1.00000
      2     -46.3968      1.00000
      3     -46.3749      1.00000
      4     -28.1448      1.00000
      5     -28.1334      1.00000
      6     -28.1151      1.00000
      7     -28.1074      1.00000
      8     -28.1052      1.00000
      9     -28.0956      1.00000
     10     -28.0918      1.00000
     11     -28.0757      1.00000
     12     -28.0750      1.00000
     13     -26.6717      1.00000
     14     -26.5892      1.00000
     15     -26.5813      1.00000
     16     -26.5788      1.00000
     17     -26.5308      1.00000
     18     -26.5275      1.00000
     19     -26.5255      1.00000
     20     -26.5113      1.00000
     21     -26.5085      1.00000
     22     -26.5062      1.00000
     23     -26.4026      1.00000
     24     -26.3872      1.00000
     25     -26.2951      1.00000
     26     -26.2672      1.00000
     27     -26.2364      1.00000
     28     -26.2360      1.00000
     29     -26.1926      1.00000
     30     -26.1869      1.00000
     31     -26.1856      1.00000
     32     -26.1727      1.00000
     33     -26.1574      1.00000
     34     -26.1555      1.00000
     35     -26.0897      1.00000
     36     -26.0752      1.00000
     37     -21.7081      1.00000
     38     -21.6785      1.00000
     39     -21.6118      1.00000
     40     -21.6041      1.00000
     41     -21.5547      1.00000
     42     -21.5289      1.00000
     43     -21.5212      1.00000
     44     -21.5172      1.00000
     45     -21.5128      1.00000
     46     -21.4997      1.00000
     47     -21.4789      1.00000
     48     -21.3750      1.00000
     49     -21.3619      1.00000
     50     -21.3210      1.00000
     51     -21.2794      1.00000
     52     -21.2493      1.00000
     53     -21.2448      1.00000
     54     -21.2111      1.00000
     55     -21.1985      1.00000
     56     -21.1845      1.00000
     57     -21.1838      1.00000
     58     -21.1723      1.00000
     59     -21.1640      1.00000
     60     -21.0875      1.00000
     61     -21.0804      1.00000
     62     -20.3839      1.00000
     63     -20.3407      1.00000
     64     -20.3155      1.00000
     65     -20.2857      1.00000
     66     -20.2168      1.00000
     67     -20.2100      1.00000
     68     -20.1931      1.00000
     69     -19.9645      1.00000
     70     -19.9592      1.00000
     71     -19.9140      1.00000
     72     -19.8808      1.00000
     73     -19.8321      1.00000
     74     -19.7876      1.00000
     75     -19.7556      1.00000
     76     -19.7536      1.00000
     77     -19.7433      1.00000
     78     -19.6769      1.00000
     79     -19.6692      1.00000
     80     -19.6347      1.00000
     81     -19.5300      1.00000
     82     -19.5160      1.00000
     83     -19.4859      1.00000
     84     -19.4825      1.00000
     85     -19.4052      1.00000
     86     -19.2998      1.00000
     87     -19.1498      1.00000
     88     -19.0783      1.00000
     89     -18.9613      1.00000
     90     -18.9446      1.00000
     91     -18.9197      1.00000
     92     -18.8660      1.00000
     93     -18.8072      1.00000
     94     -18.7896      1.00000
     95     -18.7580      1.00000
     96     -18.6111      1.00000
     97     -17.1275      1.00000
     98     -17.0935      1.00000
     99     -17.0795      1.00000
    100     -17.0735      1.00000
    101     -17.0504      1.00000
    102     -17.0379      1.00000
    103     -17.0123      1.00000
    104     -16.9688      1.00000
    105     -16.9564      1.00000
    106     -16.9540      1.00000
    107     -16.9309      1.00000
    108     -16.8730      1.00000
    109     -16.8726      1.00000
    110     -16.8360      1.00000
    111     -16.7212      1.00000
    112     -16.6845      1.00000
    113     -14.7505      1.00000
    114     -14.7348      1.00000
    115     -14.7002      1.00000
    116     -14.6929      1.00000
    117     -14.6697      1.00000
    118     -14.6619      1.00000
    119     -14.6498      1.00000
    120     -14.6396      1.00000
    121     -14.5773      1.00000
    122     -14.5719      1.00000
    123     -14.5672      1.00000
    124     -14.5626      1.00000
    125     -14.5552      1.00000
    126     -14.5386      1.00000
    127     -14.3965      1.00000
    128     -14.3559      1.00000
    129     -14.3493      1.00000
    130     -14.3367      1.00000
    131     -14.3172      1.00000
    132     -14.2861      1.00000
    133     -14.2100      1.00000
    134     -14.1899      1.00000
    135     -14.1665      1.00000
    136     -14.1595      1.00000
    137     -14.0953      1.00000
    138     -14.0642      1.00000
    139     -14.0314      1.00000
    140     -14.0210      1.00000
    141     -14.0159      1.00000
    142     -13.9497      1.00000
    143     -13.9409      1.00000
    144     -13.9211      1.00000
    145     -13.8146      1.00000
    146     -13.7910      1.00000
    147     -13.7498      1.00000
    148     -13.7364      1.00000
    149     -13.6924      1.00000
    150     -13.6818      1.00000
    151     -13.6684      1.00000
    152     -13.6587      1.00000
    153     -13.6370      1.00000
    154     -13.5937      1.00000
    155     -13.5632      1.00000
    156     -13.5539      1.00000
    157     -13.5427      1.00000
    158     -13.5338      1.00000
    159     -13.5182      1.00000
    160     -13.4179      1.00000
    161     -13.3785      1.00000
    162     -12.6421      1.00000
    163     -12.6077      1.00000
    164     -12.5566      1.00000
    165     -12.5430      1.00000
    166     -12.5257      1.00000
    167     -12.5149      1.00000
    168     -12.4885      1.00000
    169     -12.4779      1.00000
    170     -12.4143      1.00000
    171     -12.4130      1.00000
    172     -12.4020      1.00000
    173     -12.4004      1.00000
    174     -12.3577      1.00000
    175     -12.3462      1.00000
    176     -12.2380      1.00000
    177     -12.1881      1.00000
    178     -11.7422      1.00000
    179     -11.6098      1.00000
    180     -11.5801      1.00000
    181     -11.5435      1.00000
    182     -11.4309      1.00000
    183     -11.4158      1.00000
    184     -11.4077      1.00000
    185     -11.2519      1.00000
    186     -10.6534      1.00000
    187     -10.6229      1.00000
    188     -10.5835      1.00000
    189     -10.5752      1.00000
    190     -10.5442      1.00000
    191     -10.5244      1.00000
    192     -10.5177      1.00000
    193     -10.4891      1.00000
    194     -10.4578      1.00000
    195     -10.4167      1.00000
    196     -10.4106      1.00000
    197     -10.3905      1.00000
    198     -10.3793      1.00000
    199     -10.3575      1.00000
    200     -10.3273      1.00000
    201     -10.2414      1.00000
    202     -10.2317      1.00000
    203     -10.2054      1.00000
    204     -10.1817      1.00000
    205     -10.1555      1.00000
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    211      -9.9418      1.00000
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    221      -9.8329      1.00000
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    223      -9.7790      1.00000
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    225      -9.7512      1.00000
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    300      -6.9658      1.00000
    301      -6.9600      1.00000
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    335      -6.2979      1.00000
    336      -6.2659      1.00000
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    340      -6.2212      1.00000
    341      -6.2082      1.00000
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    344      -6.1810      1.00000
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    351      -5.9989      1.00000
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    373      -5.6007      1.00000
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    378      -5.4389      1.00000
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    430      -3.9458      1.00000
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    454      -0.2434      0.00000
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    456      -0.2271      0.00000
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    458      -0.1971      0.00000
    459      -0.1886      0.00000
    460      -0.1514      0.00000
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    462      -0.0989      0.00000
    463      -0.0687      0.00000
    464      -0.0562      0.00000
    465      -0.0176      0.00000
    466       0.0153      0.00000
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    468       0.0331      0.00000
    469       0.0680      0.00000
    470       0.0730      0.00000
    471       0.0898      0.00000
    472       0.0997      0.00000
    473       0.1364      0.00000
    474       0.2094      0.00000
    475       0.2419      0.00000
    476       0.2486      0.00000
    477       0.3243      0.00000
    478       0.3557      0.00000
    479       0.3721      0.00000
    480       0.4686      0.00000
    481       0.4935      0.00000
    482       0.5171      0.00000
    483       0.5548      0.00000
    484       0.5872      0.00000
    485       0.6049      0.00000
    486       0.7177      0.00000
    487       0.7649      0.00000
    488       0.7928      0.00000
    489       0.9067      0.00000
    490       1.0269      0.00000
    491       1.0683      0.00000
    492       1.0991      0.00000
    493       1.2133      0.00000
    494       1.2286      0.00000
    495       1.2356      0.00000
    496       1.2503      0.00000
    497       1.3442      0.00000
    498       1.3686      0.00000
    499       1.4330      0.00000
    500       1.4360      0.00000
    501       1.4515      0.00000
    502       1.4738      0.00000
    503       1.4915      0.00000
    504       1.5059      0.00000
    505       1.5557      0.00000
    506       1.6239      0.00000
    507       1.6634      0.00000
    508       1.8933      0.00000
    509       1.9276      0.00000
    510       1.9630      0.00000
    511       1.9832      0.00000
    512       2.1039      0.00000
    513       2.1756      0.00000
    514       2.2901      0.00000
    515       2.3423      0.00000
    516       2.3604      0.00000
    517       2.3864      0.00000
    518       2.4159      0.00000
    519       2.4370      0.00000
    520       2.4641      0.00000
    521       2.4773      0.00000
    522       2.4898      0.00000
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    524       2.5281      0.00000
    525       2.5862      0.00000
    526       2.6507      0.00000
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    530       2.8427      0.00000
    531       2.8683      0.00000
    532       2.9060      0.00000
    533       2.9731      0.00000
    534       2.9896      0.00000
    535       2.9987      0.00000
    536       3.0230      0.00000
    537       3.0308      0.00000
    538       3.0404      0.00000
    539       3.0582      0.00000
    540       3.0678      0.00000
    541       3.0855      0.00000
    542       3.1084      0.00000
    543       3.1320      0.00000
    544       3.1503      0.00000
    545       3.1568      0.00000
    546       3.1593      0.00000
    547       3.1754      0.00000
    548       3.1895      0.00000
    549       3.2165      0.00000
    550       3.2340      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-30.486   0.001  -0.005   5.059  -0.000   0.002   0.006   0.018
  0.001 -30.489   0.001  -0.000   5.060  -0.000  -0.020  -0.063
 -0.005   0.001 -30.488   0.002  -0.000   5.060   0.003   0.011
  5.059  -0.000   0.002   5.674  -0.000  -0.000  -0.000   0.000
 -0.000   5.060  -0.000  -0.000   5.674   0.000   0.002   0.000
  0.002  -0.000   5.060  -0.000   0.000   5.674  -0.000   0.000
  0.006  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.111
  0.018  -0.063   0.011   0.000   0.000   0.000   7.111  35.162
 pseudopotential strength for first ion, spin component:           2
-30.486   0.001  -0.005   5.059  -0.000   0.002   0.006   0.018
  0.001 -30.489   0.001  -0.000   5.060  -0.000  -0.020  -0.063
 -0.005   0.001 -30.488   0.002  -0.000   5.060   0.003   0.011
  5.059  -0.000   0.002   5.674  -0.000  -0.000  -0.000   0.000
 -0.000   5.060  -0.000  -0.000   5.674   0.000   0.002   0.000
  0.002  -0.000   5.060  -0.000   0.000   5.674  -0.000   0.000
  0.006  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.111
  0.018  -0.063   0.011   0.000   0.000   0.000   7.111  35.162
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.001  -0.018   0.006
 -0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.064  -0.022
  0.000  -0.000   2.000   0.001  -0.000  -0.005  -0.011   0.004
 -0.005  -0.000   0.001   0.008  -0.000  -0.000  -0.009   0.000
 -0.000  -0.005  -0.000  -0.000   0.012  -0.000   0.044  -0.000
  0.001  -0.000  -0.005  -0.000  -0.000   0.008  -0.005   0.000
 -0.018   0.064  -0.011  -0.009   0.044  -0.005   0.221  -0.001
  0.006  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.988
  2        0.026   5.964   0.000   5.990
  3        0.025   5.964   0.000   5.989
  4        0.142   0.145   0.051   0.338
  5        0.143   0.148   0.053   0.343
  6        0.143   0.148   0.053   0.344
  7        0.141   0.144   0.051   0.336
  8        0.142   0.147   0.052   0.342
  9        0.137   0.137   0.047   0.321
 10        0.144   0.151   0.054   0.349
 11        0.142   0.147   0.052   0.341
 12        0.143   0.149   0.053   0.345
 13        0.144   0.153   0.056   0.353
 14        0.143   0.150   0.054   0.347
 15        0.391   6.455   4.419  11.265
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.638   0.048   0.000   0.686
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.686
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.638   0.044   0.000   0.682
 41        0.641   0.043   0.000   0.684
 42        0.641   0.043   0.000   0.684
 43        0.638   0.044   0.000   0.682
 44        0.870   1.772   0.000   2.641
 45        0.870   1.770   0.000   2.640
 46        0.869   1.770   0.000   2.640
 47        0.870   1.771   0.000   2.641
 48        0.870   1.771   0.000   2.641
 49        0.869   1.771   0.000   2.640
 50        0.869   1.771   0.000   2.640
 51        0.870   1.771   0.000   2.641
 52        0.867   1.766   0.000   2.633
 53        0.870   1.771   0.000   2.641
 54        0.870   1.772   0.000   2.642
 55        0.867   1.765   0.000   2.633
 56        0.870   1.771   0.000   2.641
 57        0.867   1.766   0.000   2.634
 58        0.867   1.766   0.000   2.634
 59        0.870   1.772   0.000   2.643
 60        0.869   1.771   0.000   2.641
 61        0.870   1.770   0.000   2.640
 62        0.869   1.770   0.000   2.639
 63        0.869   1.770   0.000   2.639
 64        0.870   1.769   0.000   2.639
 65        0.869   1.772   0.000   2.641
 66        0.869   1.770   0.000   2.639
 67        0.869   1.770   0.000   2.640
 68        0.874   1.760   0.000   2.634
 69        0.874   1.777   0.000   2.651
 70        0.874   1.773   0.000   2.647
 71        0.872   1.766   0.000   2.638
 72        0.872   1.769   0.000   2.641
 73        0.875   1.770   0.000   2.645
 74        0.874   1.774   0.000   2.648
 75        0.874   1.764   0.000   2.638
 76        0.873   1.762   0.000   2.635
 77        0.874   1.775   0.000   2.648
 78        0.875   1.771   0.000   2.645
 79        0.872   1.766   0.000   2.638
 80        0.874   1.774   0.000   2.648
 81        0.873   1.768   0.000   2.641
 82        0.872   1.771   0.000   2.643
 83        0.876   1.769   0.000   2.645
 84        0.875   1.765   0.000   2.640
 85        0.874   1.775   0.000   2.649
 86        0.874   1.772   0.000   2.645
 87        0.874   1.771   0.000   2.644
 88        0.874   1.774   0.000   2.648
 89        0.875   1.770   0.000   2.645
 90        0.874   1.773   0.000   2.647
 91        0.875   1.769   0.000   2.644
 92        0.860   1.783   0.000   2.643
 93        0.863   1.786   0.000   2.649
 94        0.862   1.786   0.000   2.648
 95        0.860   1.780   0.000   2.640
 96        0.861   1.780   0.000   2.640
 97        0.862   1.787   0.000   2.649
 98        0.862   1.786   0.000   2.648
 99        0.860   1.782   0.000   2.642
100        0.859   1.782   0.000   2.641
101        0.862   1.785   0.000   2.647
102        0.862   1.786   0.000   2.648
103        0.860   1.780   0.000   2.640
104        0.862   1.786   0.000   2.648
105        0.860   1.781   0.000   2.642
106        0.861   1.780   0.000   2.641
107        0.862   1.790   0.000   2.652
108        0.861   1.787   0.000   2.648
109        0.863   1.785   0.000   2.647
110        0.862   1.784   0.000   2.645
111        0.862   1.785   0.000   2.647
112        0.862   1.785   0.000   2.648
113        0.862   1.787   0.000   2.649
114        0.862   1.785   0.000   2.648
115        0.861   1.787   0.000   2.648
116        0.840   1.807   0.000   2.647
117        1.266   2.572   0.000   3.839
118        1.264   2.583   0.000   3.847
119        1.265   2.578   0.000   3.843
120        1.263   2.582   0.000   3.845
121        1.264   2.581   0.000   3.845
122        1.265   2.573   0.000   3.838
123        1.262   2.584   0.000   3.847
124        1.268   2.574   0.000   3.842
125        1.255   2.573   0.000   3.828
126        1.263   2.584   0.000   3.847
127        1.265   2.575   0.000   3.840
128        1.251   2.579   0.000   3.830
129        1.263   2.585   0.000   3.849
130        1.253   2.575   0.000   3.828
131        1.252   2.578   0.000   3.830
132        1.267   2.574   0.000   3.841
133        1.266   2.573   0.000   3.839
134        1.263   2.582   0.000   3.846
135        1.266   2.577   0.000   3.843
136        1.263   2.584   0.000   3.847
137        1.264   2.582   0.000   3.845
138        1.265   2.572   0.000   3.838
139        1.262   2.583   0.000   3.845
140        1.268   2.575   0.000   3.843
141        1.262   2.580   0.000   3.841
142        1.266   2.580   0.000   3.846
143        1.264   2.585   0.000   3.848
144        1.265   2.567   0.000   3.833
145        1.268   2.579   0.000   3.847
146        1.261   2.578   0.000   3.839
147        1.264   2.567   0.000   3.832
148        1.264   2.584   0.000   3.848
149        1.265   2.574   0.000   3.839
150        1.264   2.583   0.000   3.847
151        1.268   2.577   0.000   3.845
152        1.262   2.585   0.000   3.847
153        1.264   2.583   0.000   3.847
154        1.266   2.576   0.000   3.841
155        1.263   2.586   0.000   3.848
156        1.266   2.578   0.000   3.844
157        1.266   2.576   0.000   3.842
158        1.263   2.584   0.000   3.847
159        1.266   2.576   0.000   3.842
160        1.264   2.584   0.000   3.848
161        1.263   2.585   0.000   3.848
162        1.267   2.578   0.000   3.845
163        1.264   2.582   0.000   3.846
164        1.264   2.571   0.000   3.835
165        1.280   2.560   0.000   3.840
166        1.279   2.567   0.000   3.845
167        1.279   2.565   0.000   3.844
168        1.278   2.564   0.000   3.842
169        1.278   2.567   0.000   3.845
170        1.279   2.561   0.000   3.840
171        1.279   2.565   0.000   3.844
172        1.280   2.563   0.000   3.843
173        1.281   2.558   0.000   3.839
174        1.279   2.566   0.000   3.845
175        1.279   2.563   0.000   3.842
176        1.279   2.563   0.000   3.842
177        1.279   2.567   0.000   3.846
178        1.279   2.561   0.000   3.840
179        1.279   2.562   0.000   3.842
180        1.280   2.562   0.000   3.843
181        1.280   2.560   0.000   3.840
182        1.279   2.566   0.000   3.845
183        1.279   2.565   0.000   3.843
184        1.279   2.565   0.000   3.844
185        1.279   2.567   0.000   3.846
186        1.279   2.561   0.000   3.840
187        1.279   2.565   0.000   3.843
188        1.280   2.564   0.000   3.844
189        1.278   2.563   0.000   3.841
190        1.279   2.566   0.000   3.845
191        1.279   2.567   0.000   3.846
192        1.280   2.557   0.000   3.836
193        1.280   2.565   0.000   3.846
194        1.278   2.562   0.000   3.841
195        1.278   2.558   0.000   3.836
196        1.279   2.568   0.000   3.847
197        1.279   2.561   0.000   3.840
198        1.279   2.568   0.000   3.847
199        1.280   2.565   0.000   3.846
200        1.279   2.565   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.280   2.561   0.000   3.841
203        1.279   2.567   0.000   3.845
204        1.279   2.566   0.000   3.844
205        1.279   2.567   0.000   3.846
206        1.279   2.566   0.000   3.844
207        1.280   2.561   0.000   3.841
208        1.279   2.569   0.000   3.848
209        1.279   2.566   0.000   3.845
210        1.280   2.564   0.000   3.844
211        1.279   2.567   0.000   3.846
212        1.278   2.561   0.000   3.839
213        1.590   3.625   0.000   5.216
214        1.592   3.621   0.000   5.213
215        1.591   3.626   0.000   5.217
216        1.626   3.295   0.000   4.921
------------------------------------------------
tot      211.674 417.904   4.994 634.572
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000  -0.000   0.000   0.000
  4        0.000   0.000  -0.000   0.000
  5       -0.000  -0.000   0.000  -0.000
  6        0.000   0.000   0.000   0.000
  7       -0.000  -0.000   0.000  -0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12        0.000  -0.000  -0.000  -0.000
 13       -0.000   0.000   0.000   0.000
 14        0.000  -0.000  -0.000  -0.000
 15       -0.000   0.000   0.001   0.001
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000  -0.000   0.000  -0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000  -0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000  -0.000
 43       -0.000   0.000   0.000  -0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.000   0.000  -0.000
 52        0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68       -0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000  -0.000   0.000   0.000
 72        0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000  -0.000   0.000  -0.000
 98        0.000   0.000   0.000   0.000
 99       -0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108        0.000   0.000   0.000   0.000
109        0.000   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111        0.000   0.000   0.000   0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.000   0.000   0.000
117       -0.000  -0.000   0.000  -0.000
118       -0.000  -0.000   0.000  -0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.000   0.000  -0.000
125       -0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129       -0.000  -0.000   0.000  -0.000
130        0.000   0.000   0.000   0.000
131       -0.000  -0.001   0.000  -0.001
132       -0.000  -0.000   0.000  -0.000
133        0.000   0.000   0.000   0.000
134       -0.000  -0.000   0.000  -0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000   0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156        0.000  -0.000   0.000  -0.000
157        0.000   0.000   0.000   0.000
158       -0.000  -0.000   0.000  -0.000
159       -0.000  -0.000   0.000  -0.000
160        0.000   0.001   0.000   0.001
161       -0.000  -0.000   0.000  -0.000
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164       -0.000  -0.001   0.000  -0.001
165       -0.000  -0.000   0.000  -0.000
166        0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000   0.000   0.000   0.000
169        0.000   0.000   0.000   0.000
170       -0.000  -0.000   0.000  -0.000
171        0.000   0.000   0.000   0.000
172        0.000   0.000   0.000   0.000
173        0.000  -0.000   0.000  -0.000
174        0.000   0.000   0.000   0.000
175        0.000   0.000   0.000   0.000
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189        0.000   0.000   0.000   0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000   0.000   0.000   0.000
195       -0.000   0.000   0.000  -0.000
196        0.000   0.000   0.000   0.000
197       -0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.000
203        0.000   0.000   0.000   0.000
204       -0.000  -0.000   0.000  -0.000
205        0.000   0.000   0.000   0.000
206       -0.000  -0.000   0.000  -0.000
207       -0.000  -0.000   0.000  -0.000
208        0.000   0.001   0.000   0.001
209       -0.000  -0.000   0.000  -0.001
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212       -0.000  -0.001   0.000  -0.001
213       -0.000  -0.000   0.000  -0.000
214        0.000   0.000   0.000   0.000
215       -0.000  -0.000   0.000  -0.000
216       -0.000  -0.001   0.000  -0.001
------------------------------------------------
tot       -0.000  -0.001   0.001   0.000
 
    FORLOC:  cpu time    0.2381: real time    0.2381
    FORNL :  cpu time   13.2557: real time   13.2599
    STRESS:  cpu time   17.8955: real time   17.9017
    FORCOR:  cpu time    0.8253: real time    0.8254
    OFIELD:  cpu time    0.0018: real time    0.0019

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -14.67647

 E6    (eV) :   -10.0293
 E8    (eV) :    -4.6472
 % E8        : 31.66
    FORVDW:  cpu time    1.7721: real time    1.7730

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   551.22501   551.22501   551.22501
  Ewald   21412.24440 18455.62957 12391.55135 -1039.62917   443.51527   260.11191
  Hartree 33661.79277 30499.68259 24791.36363  -949.71138   297.47084   164.54747
  E(xc)   -3591.42893 -3590.95194 -3591.44565    -0.20525     0.78818     0.51573
  Local  -66092.44752-59936.19966-48201.65636  1986.38995  -729.56458  -416.65058
  n-local -1285.86016 -1279.36139 -1284.18774     0.67104    -3.01152    -2.09567
  augment   231.47964   216.72569   231.24971    -0.33092     0.52853     0.08493
  Kinetic 15114.83040 15089.64104 15113.57492     2.37260    -9.91765    -6.65791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.04541    -7.07916    -6.95987     0.02651     0.03577     0.01216
  -------------------------------------------------------------------------------------
  Total      -5.20980    -0.68825    -5.28499    -0.41663    -0.15516    -0.13196
  in kB      -1.23761    -0.16350    -1.25547    -0.09897    -0.03686    -0.03135
  external pressure =       -0.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6744.47
      direct lattice vectors                 reciprocal lattice vectors
    18.880300000  0.000000000  0.000000000     0.052965260 -0.000002034 -0.000019412
     0.000726760 18.927399986  0.000000000     0.000000000  0.052833458 -0.000008391
     0.006917426  0.002997286 18.873298494     0.000000000  0.000000000  0.052984909

  length of vectors
    18.880300000 18.927400000 18.873300000     0.052965264  0.052833459  0.052984909


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.206E+02 -.255E+02 0.301E+03   0.198E+02 0.241E+02 -.296E+03   0.836E+00 0.136E+01 -.479E+01
   0.374E+03 -.605E+02 -.206E+02   -.369E+03 0.606E+02 0.187E+02   -.505E+01 -.125E+00 0.183E+01
   -.301E+02 0.320E+03 -.155E+02   0.288E+02 -.315E+03 0.146E+02   0.127E+01 -.488E+01 0.852E+00
   0.112E+03 -.285E+01 -.140E+02   -.110E+03 0.275E+01 0.146E+02   -.154E+01 0.118E+00 -.679E+00
   -.110E+03 -.140E+01 -.128E+02   0.108E+03 0.137E+01 0.130E+02   0.148E+01 0.408E-01 -.258E+00
   -.136E+02 -.125E+03 -.418E+01   0.141E+02 0.124E+03 0.413E+01   -.575E+00 0.154E+01 0.554E-01
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   0.739E+02 -.514E+02 -.388E+03   -.935E+02 0.635E+02 0.419E+03   0.196E+02 -.121E+02 -.309E+02
   0.533E+02 0.500E+02 -.406E+03   -.730E+02 -.614E+02 0.437E+03   0.197E+02 0.114E+02 -.311E+02
   -.884E+02 -.664E+02 0.393E+03   0.108E+03 0.786E+02 -.424E+03   -.191E+02 -.122E+02 0.311E+02
   -.864E+02 -.626E+02 -.386E+03   0.106E+03 0.760E+02 0.416E+03   -.201E+02 -.134E+02 -.300E+02
   0.725E+02 0.847E+02 0.385E+03   -.942E+02 -.978E+02 -.414E+03   0.217E+02 0.131E+02 0.288E+02
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   0.562E+02 -.400E+03 0.452E+02   -.761E+02 0.431E+03 -.565E+02   0.199E+02 -.310E+02 0.114E+02
   0.733E+02 -.381E+03 -.493E+02   -.932E+02 0.412E+03 0.606E+02   0.199E+02 -.311E+02 -.113E+02
   -.532E+02 0.415E+03 0.432E+02   0.727E+02 -.446E+03 -.552E+02   -.195E+02 0.311E+02 0.121E+02
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   0.657E+02 0.390E+03 -.425E+02   -.841E+02 -.422E+03 0.537E+02   0.184E+02 0.319E+02 -.112E+02
   0.714E+02 0.376E+03 0.777E+02   -.928E+02 -.405E+03 -.918E+02   0.214E+02 0.284E+02 0.141E+02
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   0.360E+03 0.101E+03 0.681E+02   -.388E+03 -.115E+03 -.903E+02   0.279E+02 0.140E+02 0.222E+02
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   0.357E+03 -.313E+02 0.371E+02   -.389E+03 0.414E+02 -.563E+02   0.320E+02 -.101E+02 0.192E+02
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   0.332E+03 -.515E+02 -.500E+02   -.363E+03 0.625E+02 0.697E+02   0.312E+02 -.110E+02 -.197E+02
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   0.102E+03 -.850E+02 -.440E+03   -.114E+03 0.106E+03 0.470E+03   0.120E+02 -.207E+02 -.301E+02
   -.686E+02 0.539E+02 0.405E+03   0.798E+02 -.731E+02 -.436E+03   -.112E+02 0.193E+02 0.316E+02
   0.647E+02 0.320E+02 0.436E+03   -.766E+02 -.517E+02 -.467E+03   0.120E+02 0.197E+02 0.313E+02
   -.102E+03 -.994E+02 -.429E+03   0.114E+03 0.119E+03 0.460E+03   -.119E+02 -.200E+02 -.305E+02
   -.937E+02 -.917E+02 0.448E+03   0.104E+03 0.111E+03 -.479E+03   -.106E+02 -.192E+02 0.315E+02
   0.373E+02 0.107E+02 -.444E+03   -.468E+02 -.274E+02 0.477E+03   0.955E+01 0.167E+02 -.338E+02
   -.709E+02 0.547E+02 -.392E+03   0.835E+02 -.750E+02 0.422E+03   -.126E+02 0.203E+02 -.303E+02
   0.147E+03 -.104E+03 0.408E+03   -.162E+03 0.127E+03 -.434E+03   0.147E+02 -.231E+02 0.263E+02
   -.913E+01 -.635E+01 -.126E+03   0.918E+01 0.645E+01 0.127E+03   -.466E-01 -.105E+00 -.825E+00
   -.123E+03 -.168E+03 -.121E+02   0.124E+03 0.168E+03 0.122E+02   -.825E+00 0.257E+00 -.696E-01
   -.201E+02 -.116E+03 -.104E+02   0.201E+02 0.117E+03 0.105E+02   -.673E-01 -.863E+00 -.679E-01
   0.313E+02 0.849E+03 -.205E+02   -.322E+02 -.881E+03 0.211E+02   0.909E+00 0.316E+02 -.546E+00
 -----------------------------------------------------------------------------------------------
   0.918E+01 -.278E+02 0.117E+02   0.136E-11 -.568E-12 -.711E-14   -.917E+01 0.278E+02 -.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.55329     18.46275      6.88322        -0.003419      0.001863      0.000788
      6.86033      0.27433     18.47717        -0.003262     -0.003017      0.010084
     18.48521      6.91183     18.53745         0.000481      0.001944     -0.003160
     16.28865     18.91864      9.49662         0.004110      0.001342      0.001260
      2.60311      0.01087      9.52124         0.004332      0.003784     -0.002264
      9.48840      2.58170      0.04907        -0.000633      0.004319     -0.001003
     18.88436      9.54059     16.33026        -0.001486     -0.002669      0.001435
      0.02768      9.53344      2.64230         0.003163     -0.003426     -0.002308
     18.87104     16.33698      9.52801         0.002474      0.005466      0.000235
      0.02070      2.58640      9.50259        -0.000080      0.000538     -0.000368
     16.30268      9.49610      0.03552        -0.003386      0.001488      0.000594
      2.60539      9.51628      0.06084        -0.004019     -0.000002      0.003820
      9.48988      0.02404      2.57661        -0.002389      0.010383     -0.003390
      9.46387      0.01510     16.39567        -0.000742      0.009987      0.013790
      9.42431     16.03840      0.04749         0.012756     -0.024457     -0.007771
     16.77433     13.82702      5.09296         0.002538     -0.001060      0.007668
      1.98061      5.07686     13.89025        -0.004421     -0.001351      0.000505
      1.95303      5.01543      5.04007        -0.001974      0.001495      0.001084
     16.78828     13.88115     13.86939         0.000493      0.006287     -0.002563
      2.15022     13.80286     13.78388        -0.003610     -0.003420      0.004272
     16.96737      5.02423      5.05017         0.004239     -0.003164     -0.006922
     16.80645      5.13838     13.75303        -0.001153      0.002762     -0.000632
      2.03480     13.95183      5.05705        -0.010907     -0.000726     -0.009768
      5.09127     16.95473     13.93204        -0.003083      0.003779     -0.004923
     13.88339      2.00531      5.05410        -0.002763     -0.001425     -0.000162
      5.00293      1.96411      5.02400        -0.001425     -0.002648      0.006748
     13.74062     16.93601     13.91649         0.001147      0.000656      0.006098
     13.76686      2.08006     13.78111        -0.002402      0.000488      0.001371
      5.02811     17.06255      4.95236        -0.006066      0.001157      0.010036
     13.76660     16.92523      5.00696        -0.002743      0.003028     -0.003163
      5.08717      2.08882     13.84469         0.001459      0.002752     -0.007324
     13.77199      5.13362     16.82586         0.001635      0.001107      0.006724
      5.03977     13.94473      1.96603         0.005099     -0.006138      0.007915
      4.98717      5.01517      1.97248         0.002412     -0.001802      0.002307
     13.77637     13.87239     16.95737         0.005012      0.003314     -0.002882
     13.76308     13.82355      2.00627         0.003653     -0.002366     -0.001891
      5.05126      5.11348     16.92392        -0.000158     -0.000302      0.000138
      5.10353     13.84090     16.92612        -0.000350     -0.001983     -0.000599
     13.88385      5.07720      2.02914        -0.003497     -0.001932     -0.002790
     11.17284     12.62805     18.59825         0.023659      0.010151     -0.001699
     11.35031     11.11327     17.66069         0.008461      0.002803      0.006819
     11.75733     11.14195      0.53022         0.001594     -0.001398     -0.001726
     12.80560     11.99685     18.22355         0.013302     -0.018660      0.007798
     15.89382     14.27744      4.63694         0.001150      0.000198      0.000563
      2.88597      4.65178     14.32203        -0.002520     -0.001462      0.002719
      2.83815      4.56836      4.58895         0.000463      0.003496      0.002197
     15.90102     14.32255     14.32151         0.000543      0.004466     -0.000426
      3.01668     14.26236     14.25785        -0.003194     -0.000379      0.003040
     16.06585      4.59565      4.61379         0.000613     -0.004500     -0.002273
     15.91432      4.70075     14.19929        -0.001465      0.002248     -0.002909
      2.90815     14.40626      4.59103        -0.006012      0.000322     -0.006676
      4.66855     16.03849     14.34313        -0.003998     -0.002455     -0.003406
     14.33030      2.89715      4.61651        -0.003177     -0.001443     -0.004374
      4.55428      2.85260      4.58165         0.000365      0.000997      0.003366
     14.18753     16.04133     14.34918         0.002963     -0.003567     -0.002057
     14.20262      2.97964     14.21410         0.002442      0.004432     -0.001131
      4.59171     16.15599      4.53396        -0.002901      0.000349      0.000078
     14.20338     16.01988      4.58664        -0.002659      0.000531      0.002090
      4.63590      2.97251     14.29393        -0.001535      0.000323     -0.003268
     14.20811      4.69686     15.92851        -0.001202     -0.000800     -0.000356
      4.60072     14.40029      2.85312        -0.002578     -0.002059      0.003326
      4.54575      4.56782      2.86246        -0.000236     -0.002060      0.004610
     14.20945     14.31681     16.06200         0.003576      0.001806     -0.005563
     14.20071     14.27377      2.89697         0.005928     -0.003003      0.004092
      4.61515      4.67293     16.02818        -0.002544     -0.003801     -0.002169
      4.67732     14.28483     16.02714         0.000271      0.001920     -0.001485
     14.33011      4.62528      2.91422         0.001269     -0.002096     -0.000779
     15.94622     16.04068      6.37399        -0.001481     -0.002350      0.002120
      2.88634      2.91800     12.54551        -0.004486     -0.003841      0.000290
      2.82274      2.82023      6.35229        -0.000636     -0.000425      0.002187
     15.93834     16.06440     12.56415         0.005209      0.000565     -0.001855
      2.95580     16.02326     12.52213        -0.001424      0.001130      0.000513
     16.11252      2.81484      6.33670         0.000463     -0.004009     -0.002107
     15.94241      2.94235     12.45163        -0.002364      0.001172     -0.004391
      2.83820     16.17960      6.31294        -0.001698     -0.001563     -0.001771
      6.36962     16.08763     16.16808        -0.001026      0.002415      0.009543
     12.53606      2.90881      2.90837        -0.001538     -0.003052      0.001267
      6.30609      2.81365      2.83697        -0.001477     -0.007719     -0.004531
     12.44014     16.05015     16.12870        -0.002997     -0.009801     -0.001247
     12.47189      2.92736     15.98591        -0.003476     -0.001670      0.001948
      6.34700     16.15516      2.76529        -0.002292      0.001350     -0.006569
     12.46426     16.03960      2.80452        -0.000697     -0.005548      0.004035
      6.38294      2.93447     16.04268         0.001270     -0.001392     -0.000574
     15.96835      6.44100     15.96643        -0.001729      0.004515      0.000120
      2.89089     12.60362      2.89018        -0.005364      0.001284     -0.003474
      2.81382      6.34440      2.85529         0.002691      0.001425     -0.001398
     15.96653     12.56051     16.06031         0.004543      0.002354      0.000633
     15.93140     12.49336      2.92292         0.006101     -0.003067      0.003576
      2.81903      6.37352     16.10866        -0.001370      0.000375      0.003349
      2.96617     12.49029     15.99050        -0.000763     -0.000472      0.004281
     16.11981      6.34098      2.85563         0.001720     -0.003817     -0.005037
     15.33190     15.43806      5.18571        -0.006021      0.000002     -0.002058
      3.47962      3.52763     13.73270         0.001024      0.005638     -0.003007
      3.41281      3.42363      5.15812        -0.003448      0.001112     -0.003205
     15.32571     15.46982     13.75777         0.004930      0.003947      0.000025
      3.56399     15.43522     13.72013        -0.004056     -0.001509      0.001207
     15.48865      3.44974      5.17715        -0.001825     -0.003489     -0.006910
     15.33902      3.55546     13.63265         0.004418     -0.001507      0.000180
      3.46077     15.57592      5.13024        -0.000043     -0.000694     -0.005091
      5.22507     15.46089     15.49677        -0.000839      0.003287      0.000543
     13.74593      3.48872      3.48874        -0.000067      0.001254     -0.000775
      5.11926      3.42420      3.43440        -0.002414     -0.006661     -0.002821
     13.62939     15.46371     15.50213         0.000456     -0.002758     -0.003992
     13.63798      3.54914     15.36225        -0.000465     -0.000584      0.002037
      5.16117     15.56542      3.39358        -0.004285      0.000050     -0.000619
     13.63878     15.43706      3.43991         0.001175     -0.004372      0.004832
      5.20170      3.54576     15.43918        -0.002261     -0.000522     -0.005146
     15.34764      5.26975     15.34754         0.001689     -0.003140      0.001271
      3.47636     13.81859      3.45386        -0.000813     -0.001880      0.002095
      3.40571      5.14184      3.44266         0.001096     -0.001839      0.001365
     15.34532     13.74673     15.47120         0.004282      0.006626      0.000319
     15.32791     13.69547      3.49517         0.006026     -0.004030      0.005420
      3.45230      5.22082     15.47042        -0.000723      0.000983     -0.001892
      3.56871     13.68929     15.40993         0.001668      0.001337      0.000921
     15.49019      5.17586      3.47578         0.000229     -0.004907     -0.000315
     11.77360     11.72087     18.47002         0.005230      0.001598      0.003065
     16.33419     17.36129      7.99775         0.000997     -0.001094      0.010371
      2.53857      1.58929     10.93412        -0.005670     -0.004422     -0.004899
      2.48920      1.51515      7.99125        -0.004543     -0.003269      0.006686
     16.33346     17.36757     10.93595         0.004439      0.002669     -0.004990
      2.55809     17.33691     10.90479         0.002233      0.007196     -0.001326
     16.57769      1.41020      7.86324         0.001698     -0.005158      0.002769
     16.29909      1.62822     10.82849         0.000056      0.001001     -0.006448
      2.49327     17.44302      7.98550         0.002226      0.010746     -0.001169
      8.01008     16.38793     17.48337         0.000070      0.004435      0.011854
     10.87134      2.58206      1.64148        -0.008131     -0.002573     -0.000009
      7.88949      2.37381      1.49178         0.002350      0.001760     -0.009723
     10.82129     16.37374     17.45695        -0.001833      0.006083     -0.000011
     10.89393      2.53143     17.34147        -0.003540     -0.006935      0.004176
      8.00194     16.45438      1.47321         0.004152     -0.002867     -0.008400
     10.83916     16.37759      1.49103         0.000862      0.006632     -0.001934
      7.98040      2.53551     17.38393         0.007773      0.000339      0.002686
     17.32612      8.02856     16.36950        -0.000296      0.011189     -0.003235
      1.59773     10.95530      2.57694        -0.011426      0.000185     -0.003821
      1.53499      8.00583      2.52950        -0.001740      0.005483     -0.001731
     17.31201     10.95778     16.40560         0.004389     -0.002165      0.004966
     17.27776     10.89029      2.58929         0.002566     -0.006269      0.000702
      1.42114      7.89885     16.59669        -0.006755      0.000742      0.004992
      1.65374     10.86143     16.33326        -0.005572     -0.003719     -0.001211
     17.42606      7.98061      2.52294         0.002233      0.004284     -0.001263
     17.27494     16.39945     10.94612         0.006515      0.003261     -0.003245
      1.53135      2.46357      7.99530        -0.003994     -0.000711      0.006841
      1.57846      2.53614     10.92638        -0.007117     -0.005540     -0.003516
     17.30437     16.41238      7.97611         0.003486     -0.001369      0.008145
     17.42215      2.45949      7.96637         0.004937     -0.004992      0.000037
      1.63997     16.34595     10.88563        -0.001032      0.008111     -0.005100
      1.44914     16.58898      7.87749        -0.000564      0.010132      0.004495
     17.28854      2.54494     10.86522         0.000977      0.001900     -0.005676
     16.60547      7.86516      1.45478         0.003535      0.004033     -0.004360
      2.57865     10.88382     17.31699        -0.005961     -0.007275      0.000984
      2.46914      7.98290     17.44581        -0.004399      0.002514      0.004456
     16.29628     10.82970      1.66393        -0.000348     -0.006650      0.001385
      2.54798     10.94534      1.61892        -0.010702     -0.002382     -0.004114
     16.38178      8.00904     17.34253         0.001641      0.009690      0.000251
     16.36180     10.93551     17.36300         0.002674     -0.001323      0.004546
      2.48273      7.99988      1.57088        -0.001005      0.005821     -0.002708
      7.99570     17.44627      2.39375         0.004694      0.002841     -0.012300
     10.88598      1.58079     16.38459        -0.001776     -0.004232      0.001839
      7.95575      1.56292     16.44002         0.009290     -0.000125      0.003470
     10.84030     17.35275      2.42847         0.004645      0.008806      0.000812
     10.76241     17.30651     16.47732         0.001568      0.006824     -0.003061
      7.96245      1.52268      2.53787         0.006638      0.000936     -0.010316
     10.90130      1.60480      2.57162        -0.007013     -0.002603      0.000173
      7.86832     17.50303     16.72179         0.000228      0.007772      0.013288
     15.48201     17.14757      7.00475        -0.001962     -0.002654      0.004518
      3.36832      1.80849     11.94011         0.000767     -0.002244     -0.001706
      3.30690      1.71590      6.96779         0.000876     -0.000520      0.002090
     15.48920     17.17695     11.93771         0.000985      0.003334      0.000103
      3.38854     17.15350     11.91767         0.002535      0.002816      0.004981
     15.74967      1.61370      6.83944        -0.001437     -0.003292     -0.001865
     15.44645      1.85735     11.81420        -0.005489      0.000873     -0.002271
      3.36695     17.20679      7.02338         0.001947      0.004430     -0.008061
      7.08791     15.49874     17.16116        -0.006145     -0.000422      0.009903
     11.88685      3.40861      1.83278        -0.003113      0.001889     -0.000111
      6.85183      3.18992      1.65919        -0.006758     -0.000120     -0.007796
     11.86304     15.58368     17.26260         0.001813     -0.004499     -0.001286
     11.87787      3.38423     17.11201        -0.000869      0.000389      0.003671
      6.97174     15.64332      1.67799        -0.003437     -0.005510     -0.008142
     11.84956     15.54953      1.70267         0.003173     -0.003623      0.001260
      7.00323      3.39920     17.15375         0.001882      0.003086     -0.001391
     17.08650      7.05312     15.50397        -0.001470      0.005289     -0.005162
      1.79340     11.98521      3.38347        -0.006512      0.004608      0.000344
      1.71964      6.97532      3.34238         0.000096      0.001963      0.002087
     17.08421     11.96591     15.57975         0.008756      0.004686      0.003384
     17.06773     11.92259      3.38700         0.004836      0.000233      0.002263
      1.62154      6.88810     15.75165        -0.004930     -0.003947      0.002520
      1.87769     11.85938     15.49303        -0.003710      0.001736     -0.002896
     17.14362      7.04161      3.40594        -0.001271     -0.001289      0.000006
     17.04685     15.57450     11.95593         0.006801      0.002545      0.004061
      1.71731      3.28886      6.97606        -0.001138      0.003122      0.003142
      1.77611      3.37801     11.92666        -0.005723      0.000734     -0.000334
     17.07993     15.58199      6.96308         0.001722     -0.003350      0.001541
     17.15292      3.34519      7.02597         0.004731     -0.001895     -0.005551
      1.87059     15.51401     11.88989        -0.003363      0.003038      0.000344
      1.64633     15.79199      6.82651        -0.003904      0.002688      0.001584
     17.08485      3.37642     11.87177        -0.000641      0.004235     -0.000918
     15.78067      6.83505      1.64459         0.001866     -0.002483     -0.006385
      3.40820     11.89314     17.12116         0.000018     -0.002449      0.002336
      3.35029      7.04258     17.16224        -0.000620     -0.001082      0.001991
     15.44464     11.82441      1.85367        -0.000891      0.001959      0.001749
      3.36709     11.96789      1.79579        -0.002257     -0.000545     -0.004750
     15.52803      7.02075     17.10941        -0.000610      0.001454      0.002592
     15.51080     11.92889     17.16665         0.001748      0.006760      0.003978
      3.29154      6.96618      1.75196         0.004197      0.000294      0.000019
      6.96118     17.27827      3.20356        -0.000551      0.003474     -0.008735
     11.86547      1.80863     15.52574        -0.000978     -0.001976     -0.003697
      6.95969      1.79385     15.59482         0.006109     -0.000716     -0.002345
     11.85390     17.15988      3.25315         0.007779      0.000248      0.003094
     11.77292     17.12319     15.64465         0.002742     -0.004367     -0.006176
      6.98470      1.77662      3.38808         0.002402     -0.004549     -0.004224
     11.93404      1.79010      3.37464        -0.001593     -0.001346      0.003542
      6.83004     17.32727     15.89731        -0.001203      0.005057      0.008334
     18.88241     18.90571      9.56339         0.000104      0.000102     -0.001833
      9.52442     18.92576      0.04398         0.005764     -0.004171      0.003758
      0.00890      9.58398      0.04173        -0.002191     -0.000150      0.000806
      9.38401     14.50111      0.07353        -0.010086     -0.021756     -0.001473
 -----------------------------------------------------------------------------------
    total drift:                                0.008656      0.003558     -0.000729


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1617.92667700 eV

  energy  without entropy=    -1617.92667700  energy(sigma->0) =    -1617.92667700
 


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


    POTLOK:  cpu time    0.7245: real time    0.7250


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


 stress matrix after NEB project (eV)
     -5.20980     -0.41663     -0.13196
     -0.41663     -0.68825     -0.15516
     -0.13196     -0.15516     -5.28499
  FORCES: max atom, RMS     0.028658    0.007643
  FORCE total and by dimension    0.112332    0.024457
  Stress total and by dimension    7.481772    5.284991
 writing wavefunctions
     LOOP+:  cpu time  126.3460: real time  126.5630
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.988
  2        0.026   5.964   0.000   5.990
  3        0.025   5.964   0.000   5.989
  4        0.142   0.145   0.051   0.338
  5        0.143   0.148   0.053   0.343
  6        0.143   0.148   0.053   0.344
  7        0.141   0.144   0.051   0.336
  8        0.142   0.147   0.052   0.342
  9        0.137   0.137   0.047   0.321
 10        0.144   0.151   0.054   0.349
 11        0.142   0.147   0.052   0.341
 12        0.143   0.149   0.053   0.345
 13        0.144   0.153   0.056   0.353
 14        0.143   0.150   0.054   0.347
 15        0.391   6.455   4.419  11.265
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.638   0.048   0.000   0.686
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.686
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.638   0.044   0.000   0.682
 41        0.641   0.043   0.000   0.684
 42        0.641   0.043   0.000   0.684
 43        0.638   0.044   0.000   0.682
 44        0.870   1.772   0.000   2.641
 45        0.870   1.770   0.000   2.640
 46        0.869   1.770   0.000   2.640
 47        0.870   1.771   0.000   2.641
 48        0.870   1.771   0.000   2.641
 49        0.869   1.771   0.000   2.640
 50        0.869   1.771   0.000   2.640
 51        0.870   1.771   0.000   2.641
 52        0.867   1.766   0.000   2.633
 53        0.870   1.771   0.000   2.641
 54        0.870   1.772   0.000   2.642
 55        0.867   1.765   0.000   2.633
 56        0.870   1.771   0.000   2.641
 57        0.867   1.766   0.000   2.634
 58        0.867   1.766   0.000   2.634
 59        0.870   1.772   0.000   2.643
 60        0.869   1.771   0.000   2.641
 61        0.870   1.770   0.000   2.640
 62        0.869   1.770   0.000   2.639
 63        0.869   1.770   0.000   2.639
 64        0.870   1.769   0.000   2.639
 65        0.869   1.772   0.000   2.641
 66        0.869   1.770   0.000   2.639
 67        0.869   1.770   0.000   2.640
 68        0.874   1.760   0.000   2.634
 69        0.874   1.777   0.000   2.651
 70        0.874   1.773   0.000   2.647
 71        0.872   1.766   0.000   2.638
 72        0.872   1.769   0.000   2.641
 73        0.875   1.770   0.000   2.645
 74        0.874   1.774   0.000   2.648
 75        0.874   1.764   0.000   2.638
 76        0.873   1.762   0.000   2.635
 77        0.874   1.775   0.000   2.648
 78        0.875   1.771   0.000   2.645
 79        0.872   1.766   0.000   2.638
 80        0.874   1.774   0.000   2.648
 81        0.873   1.768   0.000   2.641
 82        0.872   1.771   0.000   2.643
 83        0.876   1.769   0.000   2.645
 84        0.875   1.765   0.000   2.640
 85        0.874   1.775   0.000   2.649
 86        0.874   1.772   0.000   2.645
 87        0.874   1.771   0.000   2.644
 88        0.874   1.774   0.000   2.648
 89        0.875   1.770   0.000   2.645
 90        0.874   1.773   0.000   2.647
 91        0.875   1.769   0.000   2.644
 92        0.860   1.783   0.000   2.643
 93        0.863   1.786   0.000   2.649
 94        0.862   1.786   0.000   2.648
 95        0.860   1.780   0.000   2.640
 96        0.861   1.780   0.000   2.640
 97        0.862   1.787   0.000   2.649
 98        0.862   1.786   0.000   2.648
 99        0.860   1.782   0.000   2.642
100        0.859   1.782   0.000   2.641
101        0.862   1.785   0.000   2.647
102        0.862   1.786   0.000   2.648
103        0.860   1.780   0.000   2.640
104        0.862   1.786   0.000   2.648
105        0.860   1.781   0.000   2.642
106        0.861   1.780   0.000   2.641
107        0.862   1.790   0.000   2.652
108        0.861   1.787   0.000   2.648
109        0.863   1.785   0.000   2.647
110        0.862   1.784   0.000   2.645
111        0.862   1.785   0.000   2.647
112        0.862   1.785   0.000   2.648
113        0.862   1.787   0.000   2.649
114        0.862   1.785   0.000   2.648
115        0.861   1.787   0.000   2.648
116        0.840   1.807   0.000   2.647
117        1.266   2.572   0.000   3.839
118        1.264   2.583   0.000   3.847
119        1.265   2.578   0.000   3.843
120        1.263   2.582   0.000   3.845
121        1.264   2.581   0.000   3.845
122        1.265   2.573   0.000   3.838
123        1.262   2.584   0.000   3.847
124        1.268   2.574   0.000   3.842
125        1.255   2.573   0.000   3.828
126        1.263   2.584   0.000   3.847
127        1.265   2.575   0.000   3.840
128        1.251   2.579   0.000   3.830
129        1.263   2.585   0.000   3.849
130        1.253   2.575   0.000   3.828
131        1.252   2.578   0.000   3.830
132        1.267   2.574   0.000   3.841
133        1.266   2.573   0.000   3.839
134        1.263   2.582   0.000   3.846
135        1.266   2.577   0.000   3.843
136        1.263   2.584   0.000   3.847
137        1.264   2.582   0.000   3.845
138        1.265   2.572   0.000   3.838
139        1.262   2.583   0.000   3.845
140        1.268   2.575   0.000   3.843
141        1.262   2.580   0.000   3.841
142        1.266   2.580   0.000   3.846
143        1.264   2.585   0.000   3.848
144        1.265   2.567   0.000   3.833
145        1.268   2.579   0.000   3.847
146        1.261   2.578   0.000   3.839
147        1.264   2.567   0.000   3.832
148        1.264   2.584   0.000   3.848
149        1.265   2.574   0.000   3.839
150        1.264   2.583   0.000   3.847
151        1.268   2.577   0.000   3.845
152        1.262   2.585   0.000   3.847
153        1.264   2.583   0.000   3.847
154        1.266   2.576   0.000   3.841
155        1.263   2.586   0.000   3.848
156        1.266   2.578   0.000   3.844
157        1.266   2.576   0.000   3.842
158        1.263   2.584   0.000   3.847
159        1.266   2.576   0.000   3.842
160        1.264   2.584   0.000   3.848
161        1.263   2.585   0.000   3.848
162        1.267   2.578   0.000   3.845
163        1.264   2.582   0.000   3.846
164        1.264   2.571   0.000   3.835
165        1.280   2.560   0.000   3.840
166        1.279   2.567   0.000   3.845
167        1.279   2.565   0.000   3.844
168        1.278   2.564   0.000   3.842
169        1.278   2.567   0.000   3.845
170        1.279   2.561   0.000   3.840
171        1.279   2.565   0.000   3.844
172        1.280   2.563   0.000   3.843
173        1.281   2.558   0.000   3.839
174        1.279   2.566   0.000   3.845
175        1.279   2.563   0.000   3.842
176        1.279   2.563   0.000   3.842
177        1.279   2.567   0.000   3.846
178        1.279   2.561   0.000   3.840
179        1.279   2.562   0.000   3.842
180        1.280   2.562   0.000   3.843
181        1.280   2.560   0.000   3.840
182        1.279   2.566   0.000   3.845
183        1.279   2.565   0.000   3.843
184        1.279   2.565   0.000   3.844
185        1.279   2.567   0.000   3.846
186        1.279   2.561   0.000   3.840
187        1.279   2.565   0.000   3.843
188        1.280   2.564   0.000   3.844
189        1.278   2.563   0.000   3.841
190        1.279   2.566   0.000   3.845
191        1.279   2.567   0.000   3.846
192        1.280   2.557   0.000   3.836
193        1.280   2.565   0.000   3.846
194        1.278   2.562   0.000   3.841
195        1.278   2.558   0.000   3.836
196        1.279   2.568   0.000   3.847
197        1.279   2.561   0.000   3.840
198        1.279   2.568   0.000   3.847
199        1.280   2.565   0.000   3.846
200        1.279   2.565   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.280   2.561   0.000   3.841
203        1.279   2.567   0.000   3.845
204        1.279   2.566   0.000   3.844
205        1.279   2.567   0.000   3.846
206        1.279   2.566   0.000   3.844
207        1.280   2.561   0.000   3.841
208        1.279   2.569   0.000   3.848
209        1.279   2.566   0.000   3.845
210        1.280   2.564   0.000   3.844
211        1.279   2.567   0.000   3.846
212        1.278   2.561   0.000   3.839
213        1.590   3.625   0.000   5.216
214        1.592   3.621   0.000   5.213
215        1.591   3.626   0.000   5.217
216        1.626   3.295   0.000   4.921
------------------------------------------------
tot      211.674 417.904   4.994 634.572
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000  -0.000   0.000   0.000
  4        0.000   0.000  -0.000   0.000
  5       -0.000  -0.000   0.000  -0.000
  6        0.000   0.000   0.000   0.000
  7       -0.000  -0.000   0.000  -0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12        0.000  -0.000  -0.000  -0.000
 13       -0.000   0.000   0.000   0.000
 14        0.000  -0.000  -0.000  -0.000
 15       -0.000   0.000   0.001   0.001
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000  -0.000   0.000  -0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
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 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
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 70        0.000   0.000   0.000   0.000
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 72        0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86        0.000   0.000   0.000   0.000
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 88        0.000   0.000   0.000   0.000
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 90       -0.000  -0.000   0.000  -0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
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100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
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109        0.000   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111        0.000   0.000   0.000   0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
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115       -0.000  -0.000   0.000  -0.000
116        0.000   0.000   0.000   0.000
117       -0.000  -0.000   0.000  -0.000
118       -0.000  -0.000   0.000  -0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.000   0.000  -0.000
125       -0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129       -0.000  -0.000   0.000  -0.000
130        0.000   0.000   0.000   0.000
131       -0.000  -0.001   0.000  -0.001
132       -0.000  -0.000   0.000  -0.000
133        0.000   0.000   0.000   0.000
134       -0.000  -0.000   0.000  -0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000   0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156        0.000  -0.000   0.000  -0.000
157        0.000   0.000   0.000   0.000
158       -0.000  -0.000   0.000  -0.000
159       -0.000  -0.000   0.000  -0.000
160        0.000   0.001   0.000   0.001
161       -0.000  -0.000   0.000  -0.000
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164       -0.000  -0.001   0.000  -0.001
165       -0.000  -0.000   0.000  -0.000
166        0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000   0.000   0.000   0.000
169        0.000   0.000   0.000   0.000
170       -0.000  -0.000   0.000  -0.000
171        0.000   0.000   0.000   0.000
172        0.000   0.000   0.000   0.000
173        0.000  -0.000   0.000  -0.000
174        0.000   0.000   0.000   0.000
175        0.000   0.000   0.000   0.000
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189        0.000   0.000   0.000   0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000   0.000   0.000   0.000
195       -0.000   0.000   0.000  -0.000
196        0.000   0.000   0.000   0.000
197       -0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.000
203        0.000   0.000   0.000   0.000
204       -0.000  -0.000   0.000  -0.000
205        0.000   0.000   0.000   0.000
206       -0.000  -0.000   0.000  -0.000
207       -0.000  -0.000   0.000  -0.000
208        0.000   0.001   0.000   0.001
209       -0.000  -0.000   0.000  -0.001
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212       -0.000  -0.001   0.000  -0.001
213       -0.000  -0.000   0.000  -0.000
214        0.000   0.000   0.000   0.000
215       -0.000  -0.000   0.000  -0.000
216       -0.000  -0.001   0.000  -0.001
------------------------------------------------
tot       -0.000  -0.001   0.001   0.000
 

 total amount of memory used by VASP on root node   188481. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41840. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48444. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      234.025
                            User time (sec):      231.399
                          System time (sec):        2.626
                         Elapsed time (sec):      235.977
  
                   Maximum memory used (kb):      453400.
                   Average memory used (kb):           0.
  
                          Minor page faults:       132598
                          Major page faults:            8
                 Voluntary context switches:         7083
