 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.27  16:27:45
 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 Fe 06Sep2000                  
 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 Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE 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 Fe 06Sep2000                  :
 energy of atom  3       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (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 Fe  H  C  N Cl  O                 
  positions in direct lattice
  velocities in cartesian coordinates
 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 Fe  H  C  N Cl  O                 
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.992  0.990  0.305-
   2  0.303  0.992  0.993-
   3  0.992  0.305  0.992-
   4  0.863  0.999  0.504- 115 2.11 118 2.12 112 2.16 117 2.17 208 2.59  10 3.64   9 3.64
   5  0.136  0.999  0.504- 116 2.12 113 2.12 119 2.15 114 2.16 208 2.57  10 3.63   9 3.64
   6  0.502  0.137  0.002- 124 2.12 121 2.12 127 2.15 122 2.16 209 2.55  13 3.58  14 3.59
   7  0.000  0.504  0.866- 131 2.11 134 2.12 128 2.16 133 2.17 210 2.58  12 3.63  11 3.64
   8  0.000  0.503  0.138- 132 2.12 129 2.12 135 2.15 130 2.16 210 2.56  12 3.62  11 3.63
   9  1.000  0.864  0.505- 136 2.14 141 2.15 139 2.20 142 2.21 208 2.55   5 3.64   4 3.64
  10  0.000  0.134  0.504- 143 2.11 138 2.12 140 2.15 137 2.15 208 2.57   5 3.63   4 3.64
  11  0.865  0.503  0.002- 150 2.11 147 2.12 149 2.16 144 2.17 210 2.57   8 3.63   7 3.64
  12  0.136  0.502  0.002- 145 2.12 148 2.12 146 2.15 151 2.16 210 2.56   8 3.62   7 3.63
  13  0.502  0.001  0.133- 155 2.12 158 2.12 152 2.15 157 2.16 209 2.48   6 3.58
  14  0.503  0.001  0.870- 156 2.11 153 2.11 159 2.15 154 2.17 209 2.49   6 3.59
  15  0.502  0.854  0.002- 211 1.62 123 2.00 126 2.01 120 2.05 125 2.06 209 2.82
  16  0.890  0.733  0.270-  40 1.09
  17  0.108  0.270  0.732-  41 1.09
  18  0.104  0.266  0.268-  42 1.09
  19  0.887  0.731  0.732-  43 1.09
  20  0.113  0.732  0.733-  44 1.09
  21  0.897  0.266  0.268-  45 1.09
  22  0.892  0.271  0.732-  46 1.09
  23  0.109  0.735  0.268-  47 1.09
  24  0.274  0.893  0.736-  48 1.09
  25  0.733  0.107  0.270-  49 1.09
  26  0.266  0.105  0.268-  50 1.09
  27  0.727  0.893  0.737-  51 1.09
  28  0.730  0.111  0.731-  52 1.09
  29  0.269  0.897  0.264-  53 1.09
  30  0.729  0.895  0.265-  54 1.09
  31  0.269  0.108  0.733-  55 1.09
  32  0.731  0.271  0.893-  56 1.09
  33  0.270  0.732  0.106-  57 1.09
  34  0.265  0.266  0.107-  58 1.09
  35  0.729  0.729  0.896-  59 1.09
  36  0.731  0.731  0.107-  60 1.09
  37  0.267  0.268  0.896-  61 1.09
  38  0.272  0.729  0.896-  62 1.09
  39  0.733  0.269  0.109-  63 1.09
  40  0.843  0.757  0.246-  16 1.09 108 1.40  88 1.40
  41  0.155  0.246  0.756-  17 1.09  89 1.40 109 1.40
  42  0.151  0.242  0.244-  18 1.09 106 1.40  90 1.40
  43  0.841  0.754  0.756-  19 1.09 107 1.40  91 1.40
  44  0.160  0.755  0.757-  20 1.09 110 1.40  92 1.40
  45  0.849  0.243  0.245-  21 1.09  93 1.40 111 1.40
  46  0.845  0.247  0.755-  22 1.09  94 1.40 104 1.40
  47  0.156  0.758  0.244-  23 1.09 105 1.40  95 1.40
  48  0.250  0.846  0.759-  24 1.09  92 1.41  96 1.41
  49  0.757  0.154  0.246-  25 1.09  97 1.40  93 1.40
  50  0.242  0.152  0.244-  26 1.09  98 1.40  90 1.40
  51  0.751  0.845  0.759-  27 1.09  91 1.40  99 1.41
  52  0.753  0.158  0.755-  28 1.09 100 1.40  94 1.40
  53  0.246  0.850  0.241-  29 1.09  95 1.41 101 1.41
  54  0.753  0.848  0.243-  30 1.09  88 1.41 102 1.41
  55  0.245  0.155  0.757-  31 1.09  89 1.40 103 1.40
  56  0.754  0.248  0.846-  32 1.09 100 1.40 104 1.40
  57  0.246  0.757  0.153-  33 1.09 105 1.40 101 1.40
  58  0.242  0.242  0.153-  34 1.09  98 1.40 106 1.40
  59  0.752  0.753  0.849-  35 1.09  99 1.40 107 1.40
  60  0.754  0.755  0.154-  36 1.09 102 1.40 108 1.40
  61  0.244  0.245  0.849-  37 1.09 103 1.40 109 1.40
  62  0.249  0.754  0.849-  38 1.09 110 1.40  96 1.40
  63  0.757  0.245  0.155-  39 1.09  97 1.40 111 1.40
  64  0.846  0.850  0.338- 160 1.36 187 1.36  88 1.47
  65  0.154  0.154  0.663- 186 1.35 161 1.35  89 1.46
  66  0.150  0.150  0.337- 185 1.35 162 1.35  90 1.46
  67  0.843  0.847  0.664- 163 1.35 184 1.36  91 1.47
  68  0.157  0.847  0.664- 164 1.35 189 1.36  92 1.47
  69  0.851  0.150  0.338- 188 1.35 165 1.35  93 1.46
  70  0.846  0.155  0.662- 191 1.35 166 1.35  94 1.46
  71  0.153  0.851  0.336- 167 1.35 190 1.36  95 1.47
  72  0.342  0.846  0.854- 207 1.36 168 1.36  96 1.47
  73  0.663  0.154  0.155- 169 1.35 206 1.35  97 1.46
  74  0.335  0.150  0.152- 170 1.35 205 1.35  98 1.46
  75  0.660  0.846  0.855- 204 1.35 171 1.36  99 1.47
  76  0.661  0.156  0.848- 172 1.35 201 1.35 100 1.46
  77  0.339  0.849  0.148- 200 1.35 173 1.36 101 1.47
  78  0.661  0.847  0.148- 203 1.35 174 1.35 102 1.47
  79  0.337  0.152  0.851- 175 1.35 202 1.35 103 1.46
  80  0.848  0.339  0.849- 197 1.36 176 1.36 104 1.46
  81  0.154  0.663  0.154- 196 1.35 177 1.35 105 1.46
  82  0.149  0.336  0.152- 178 1.35 199 1.35 106 1.46
  83  0.845  0.661  0.848- 198 1.35 179 1.35 107 1.46
  84  0.846  0.662  0.155- 195 1.35 180 1.35 108 1.46
  85  0.152  0.338  0.850- 194 1.35 181 1.35 109 1.46
  86  0.156  0.661  0.849- 193 1.35 182 1.35 110 1.46
  87  0.851  0.336  0.153- 183 1.35 192 1.35 111 1.46
  88  0.813  0.818  0.275-  40 1.40  54 1.41  64 1.47
  89  0.185  0.186  0.726-  55 1.40  41 1.40  65 1.46
  90  0.181  0.182  0.274-  50 1.40  42 1.40  66 1.46
  91  0.810  0.815  0.727-  43 1.40  51 1.40  67 1.47
  92  0.190  0.816  0.727-  44 1.40  48 1.41  68 1.47
  93  0.818  0.183  0.275-  49 1.40  45 1.40  69 1.46
  94  0.814  0.187  0.725-  52 1.40  46 1.40  70 1.46
  95  0.186  0.820  0.273-  47 1.40  53 1.41  71 1.47
  96  0.280  0.815  0.820-  62 1.40  48 1.41  72 1.47
  97  0.726  0.185  0.186-  49 1.40  63 1.40  73 1.46
  98  0.272  0.182  0.183-  50 1.40  58 1.40  74 1.46
  99  0.721  0.814  0.820-  59 1.40  51 1.41  75 1.47
 100  0.723  0.188  0.815-  52 1.40  56 1.40  76 1.46
 101  0.276  0.818  0.181-  57 1.40  53 1.41  77 1.47
 102  0.723  0.816  0.182-  60 1.40  54 1.41  78 1.47
 103  0.275  0.185  0.818-  55 1.40  61 1.40  79 1.46
 104  0.815  0.278  0.816-  46 1.40  56 1.40  80 1.46
 105  0.186  0.727  0.184-  47 1.40  57 1.40  81 1.46
 106  0.181  0.273  0.184-  58 1.40  42 1.40  82 1.46
 107  0.812  0.723  0.817-  43 1.40  59 1.40  83 1.46
 108  0.814  0.725  0.185-  40 1.40  60 1.40  84 1.46
 109  0.184  0.275  0.818-  41 1.40  61 1.40  85 1.46
 110  0.189  0.724  0.817-  44 1.40  62 1.40  86 1.46
 111  0.819  0.274  0.185-  63 1.40  45 1.40  87 1.46
 112  0.866  0.918  0.424- 160 1.33 139 1.35   4 2.16
 113  0.135  0.084  0.578- 161 1.32 138 1.35   5 2.12
 114  0.131  0.080  0.423- 162 1.33 137 1.35   5 2.16
 115  0.865  0.917  0.579- 163 1.32 136 1.35   4 2.11
 116  0.136  0.917  0.579- 164 1.32 141 1.35   5 2.12
 117  0.870  0.080  0.423- 165 1.33 140 1.35   4 2.17
 118  0.866  0.084  0.578- 166 1.32 143 1.35   4 2.12
 119  0.133  0.919  0.423- 167 1.33 142 1.35   5 2.15
 120  0.428  0.863  0.924- 168 1.32 159 1.35  15 2.05
 121  0.577  0.135  0.086- 169 1.32 158 1.35   6 2.12
 122  0.422  0.132  0.083- 170 1.33 157 1.35   6 2.16
 123  0.575  0.863  0.926- 171 1.32 156 1.35  15 2.00
 124  0.577  0.135  0.919- 172 1.32 153 1.35   6 2.12
 125  0.426  0.865  0.079- 173 1.32 152 1.35  15 2.06
 126  0.575  0.864  0.078- 174 1.32 155 1.35  15 2.01
 127  0.422  0.133  0.921- 175 1.33 154 1.35   6 2.15
 128  0.919  0.424  0.869- 176 1.33 149 1.35   7 2.16
 129  0.085  0.577  0.136- 177 1.32 148 1.35   8 2.12
 130  0.081  0.422  0.133- 178 1.33 151 1.35   8 2.16
 131  0.917  0.578  0.868- 179 1.32 150 1.35   7 2.11
 132  0.917  0.578  0.136- 180 1.32 147 1.35   8 2.12
 133  0.081  0.422  0.871- 181 1.33 146 1.35   7 2.17
 134  0.085  0.577  0.868- 182 1.32 145 1.35   7 2.12
 135  0.920  0.423  0.134- 183 1.33 144 1.35   8 2.15
 136  0.915  0.866  0.580- 184 1.32 115 1.35   9 2.14
 137  0.081  0.130  0.423- 185 1.33 114 1.35  10 2.15
 138  0.084  0.134  0.578- 186 1.32 113 1.35  10 2.12
 139  0.917  0.868  0.423- 187 1.33 112 1.35   9 2.20
 140  0.920  0.130  0.424- 188 1.33 117 1.35  10 2.15
 141  0.086  0.865  0.579- 189 1.32 116 1.35   9 2.15
 142  0.082  0.869  0.422- 190 1.33 119 1.35   9 2.21
 143  0.917  0.133  0.578- 191 1.32 118 1.35  10 2.11
 144  0.871  0.421  0.082- 192 1.33 135 1.35  11 2.17
 145  0.135  0.577  0.919- 193 1.32 134 1.35  12 2.12
 146  0.132  0.423  0.921- 194 1.33 133 1.35  12 2.15
 147  0.866  0.576  0.086- 195 1.32 132 1.35  11 2.12
 148  0.135  0.577  0.086- 196 1.32 129 1.35  12 2.12
 149  0.869  0.424  0.920- 197 1.33 128 1.35  11 2.16
 150  0.867  0.577  0.919- 198 1.32 131 1.35  11 2.11
 151  0.131  0.422  0.082- 199 1.33 130 1.35  12 2.16
 152  0.425  0.918  0.126- 200 1.33 125 1.35  13 2.15
 153  0.577  0.085  0.868- 201 1.32 124 1.35  14 2.11
 154  0.421  0.081  0.872- 202 1.33 127 1.35  14 2.17
 155  0.576  0.917  0.126- 203 1.32 126 1.35  13 2.12
 156  0.576  0.916  0.878- 204 1.32 123 1.35  14 2.11
 157  0.421  0.081  0.132- 205 1.33 122 1.35  13 2.16
 158  0.577  0.084  0.136- 206 1.32 121 1.35  13 2.12
 159  0.426  0.918  0.877- 207 1.33 120 1.35  14 2.15
 160  0.822  0.908  0.371- 112 1.33  64 1.36
 161  0.179  0.095  0.631- 113 1.32  65 1.35
 162  0.175  0.091  0.369- 114 1.33  66 1.35
 163  0.820  0.906  0.632- 115 1.32  67 1.35
 164  0.181  0.906  0.632- 116 1.32  68 1.35
 165  0.826  0.091  0.369- 117 1.33  69 1.35
 166  0.821  0.096  0.630- 118 1.32  70 1.35
 167  0.178  0.909  0.370- 119 1.33  71 1.35
 168  0.376  0.818  0.911- 120 1.32  72 1.36
 169  0.630  0.179  0.097- 121 1.32  73 1.35
 170  0.368  0.176  0.094- 122 1.33  74 1.35
 171  0.627  0.819  0.913- 123 1.32  75 1.36
 172  0.629  0.180  0.907- 124 1.32  76 1.35
 173  0.373  0.821  0.091- 125 1.32  77 1.36
 174  0.628  0.820  0.091- 126 1.32  78 1.35
 175  0.370  0.178  0.909- 127 1.33  79 1.35
 176  0.907  0.371  0.824- 128 1.33  80 1.36
 177  0.096  0.631  0.179- 129 1.32  81 1.35
 178  0.091  0.369  0.177- 130 1.33  82 1.35
 179  0.904  0.630  0.823- 131 1.32  83 1.35
 180  0.906  0.631  0.180- 132 1.32  84 1.35
 181  0.092  0.369  0.826- 133 1.33  85 1.35
 182  0.098  0.629  0.823- 134 1.32  86 1.35
 183  0.909  0.370  0.178- 135 1.33  87 1.35
 184  0.902  0.822  0.633- 136 1.32  67 1.36
 185  0.091  0.174  0.370- 137 1.33  66 1.35
 186  0.095  0.178  0.631- 138 1.32  65 1.35
 187  0.905  0.825  0.369- 139 1.33  64 1.36
 188  0.909  0.175  0.371- 140 1.33  69 1.35
 189  0.098  0.821  0.632- 141 1.32  68 1.36
 190  0.093  0.826  0.367- 142 1.33  71 1.36
 191  0.906  0.178  0.631- 143 1.32  70 1.35
 192  0.827  0.367  0.093- 144 1.33  87 1.35
 193  0.180  0.629  0.908- 145 1.32  86 1.35
 194  0.176  0.370  0.909- 146 1.33  85 1.35
 195  0.821  0.629  0.097- 147 1.32  84 1.35
 196  0.179  0.630  0.096- 148 1.32  81 1.35
 197  0.824  0.371  0.908- 149 1.33  80 1.36
 198  0.821  0.629  0.908- 150 1.32  83 1.35
 199  0.174  0.367  0.093- 151 1.33  82 1.35
 200  0.370  0.909  0.169- 152 1.33  77 1.35
 201  0.629  0.097  0.823- 153 1.32  76 1.35
 202  0.368  0.092  0.828- 154 1.33  79 1.35
 203  0.629  0.907  0.170- 155 1.32  78 1.35
 204  0.628  0.906  0.833- 156 1.32  75 1.35
 205  0.367  0.091  0.176- 157 1.33  74 1.35
 206  0.631  0.095  0.180- 158 1.32  73 1.35
 207  0.372  0.908  0.833- 159 1.33  72 1.36
 208  0.000  0.999  0.504-   9 2.55   5 2.57  10 2.57   4 2.59
 209  0.501  0.003  0.002-  13 2.48  14 2.49   6 2.55  15 2.82
 210  0.001  0.503  0.002-  12 2.56   8 2.56  11 2.57   7 2.58
 211  0.501  0.768  0.002-  15 1.62
 

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     0.000000     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 =    211
   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=  18929
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =               3  11   1  24  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.66, 12.64, 12.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.32, 25.28, 25.32 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  141 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Fe  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.  35.16 35.21 35.16*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=  -0.817E-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 55.85  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00  8.00  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 =     870.0000    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.               =      32.09       216.58
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.826065  1.561036  9.284389  0.682383
  Thomas-Fermi vector in A             =   1.938032
 
 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          115
 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 :     6771.75
      direct lattice vectors                 reciprocal lattice vectors
    18.910700000  0.000000000  0.000000000     0.052880115  0.000015874  0.000019940
    -0.005684463 18.935799147  0.000000000     0.000000000  0.052810024  0.000015306
    -0.007129203 -0.005481065 18.910797862     0.000000000  0.000000000  0.052879842

  length of vectors
    18.910700000 18.935800000 18.910800000     0.052880122  0.052810026  0.052879842


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6771.75
      direct lattice vectors                 reciprocal lattice vectors
    18.910700000  0.000000000  0.000000000     0.052880115  0.000015874  0.000019940
    -0.005684463 18.935799147  0.000000000     0.000000000  0.052810024  0.000015306
    -0.007129203 -0.005481065 18.910797862     0.000000000  0.000000000  0.052879842

  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) 
   0.99182427  0.99011022  0.30518386
   0.30340679  0.99194251  0.99345717
   0.99210566  0.30465539  0.99210563
   0.86337359  0.99946055  0.50443181
   0.13608768  0.99937267  0.50387554
   0.50218206  0.13705227  0.00199408
   0.00042905  0.50382249  0.86563534
   0.00049797  0.50323418  0.13750900
   0.99980898  0.86386048  0.50491625
   0.00027180  0.13449462  0.50388425
   0.86469294  0.50275321  0.00177527
   0.13580940  0.50217324  0.00186203
   0.50242718  0.00093610  0.13337343
   0.50298552  0.00088358  0.87022671
   0.50238395  0.85363247  0.00173054
   0.88996933  0.73307765  0.27018275
   0.10818255  0.26956229  0.73240515
   0.10431635  0.26604634  0.26811628
   0.88744564  0.73089124  0.73170136
   0.11270144  0.73153990  0.73268508
   0.89673788  0.26635846  0.26835944
   0.89223459  0.27051168  0.73161455
   0.10933288  0.73455874  0.26836885
   0.27362820  0.89307259  0.73629189
   0.73304653  0.10738747  0.26975308
   0.26564402  0.10487419  0.26763525
   0.72723829  0.89303423  0.73700014
   0.72986733  0.11052949  0.73134721
   0.26949088  0.89716636  0.26405862
   0.72946393  0.89530738  0.26505462
   0.26914102  0.10833681  0.73326890
   0.73079894  0.27115666  0.89309276
   0.26967755  0.73194863  0.10642720
   0.26549373  0.26631172  0.10657518
   0.72929289  0.72937658  0.89591092
   0.73079138  0.73090548  0.10689322
   0.26737789  0.26817425  0.89611104
   0.27224332  0.72949729  0.89563032
   0.73337628  0.26861663  0.10880756
   0.84340806  0.75653095  0.24571435
   0.15485639  0.24588624  0.75646562
   0.15099204  0.24226281  0.24416620
   0.84066624  0.75401595  0.75602240
   0.15966510  0.75466924  0.75672804
   0.84932308  0.24331310  0.24509429
   0.84493408  0.24746155  0.75503322
   0.15589932  0.75817062  0.24405443
   0.24997807  0.84571545  0.75894477
   0.75708846  0.15397906  0.24600270
   0.24179583  0.15155961  0.24386765
   0.75058775  0.84524614  0.75901337
   0.75339876  0.15757353  0.75473655
   0.24581385  0.84976341  0.24146495
   0.75315824  0.84777797  0.24282030
   0.24546518  0.15514117  0.75696567
   0.75409269  0.24781277  0.84587639
   0.24611202  0.75670255  0.15280692
   0.24169984  0.24239725  0.15326092
   0.75174772  0.75319053  0.84852897
   0.75373952  0.75515397  0.15386188
   0.24432218  0.24495003  0.84868423
   0.24926572  0.75368351  0.84866460
   0.75729042  0.24471036  0.15543501
   0.84580393  0.84962738  0.33754697
   0.15407363  0.15383895  0.66303325
   0.14961332  0.14956466  0.33703551
   0.84315929  0.84703802  0.66437953
   0.15714749  0.84721237  0.66442553
   0.85052556  0.15047710  0.33781668
   0.84619390  0.15477598  0.66231550
   0.15289186  0.85121434  0.33596904
   0.34171787  0.84627555  0.85401053
   0.66293850  0.15364261  0.15476951
   0.33498108  0.15023444  0.15155944
   0.65969384  0.84581008  0.85472618
   0.66104128  0.15551660  0.84770516
   0.33887268  0.84904668  0.14763017
   0.66093166  0.84724654  0.14826199
   0.33683555  0.15205914  0.85099321
   0.84782197  0.33936533  0.84853713
   0.15427084  0.66319364  0.15377630
   0.14948242  0.33553832  0.15187933
   0.84495529  0.66129243  0.84837286
   0.84616123  0.66231598  0.15467653
   0.15156889  0.33753356  0.85028480
   0.15627338  0.66136350  0.84860437
   0.85096084  0.33636915  0.15261539
   0.81327145  0.81776930  0.27456375
   0.18546224  0.18568927  0.72608004
   0.18125983  0.18167874  0.27418224
   0.81037515  0.81502925  0.72698436
   0.18988573  0.81556227  0.72729658
   0.81849649  0.18318961  0.27547033
   0.81413500  0.18737807  0.72459950
   0.18560757  0.81962674  0.27294887
   0.27955888  0.81475341  0.81975361
   0.72645763  0.18471840  0.18597812
   0.27196821  0.18187285  0.18336443
   0.72130948  0.81424374  0.81987464
   0.72339463  0.18772038  0.81536400
   0.27600294  0.81822960  0.18123198
   0.72338093  0.81636199  0.18235058
   0.27480381  0.18468388  0.81827136
   0.81493736  0.27752561  0.81575678
   0.18600555  0.72675582  0.18412529
   0.18116965  0.27254200  0.18361337
   0.81159380  0.72332128  0.81676760
   0.81377458  0.72533921  0.18541605
   0.18419821  0.27540033  0.81781523
   0.18914740  0.72382500  0.81724720
   0.81870245  0.27395273  0.18493448
   0.86625992  0.91826090  0.42436549
   0.13496931  0.08367007  0.57794196
   0.13102562  0.07985614  0.42292208
   0.86498769  0.91677873  0.57934116
   0.13552944  0.91650556  0.57901083
   0.86975448  0.07975443  0.42290207
   0.86562123  0.08410358  0.57769504
   0.13292641  0.91883358  0.42347978
   0.42774598  0.86335234  0.92397608
   0.57674223  0.13530421  0.08573544
   0.42162886  0.13210545  0.08267172
   0.57547117  0.86323141  0.92595160
   0.57685720  0.13526833  0.91870223
   0.42603616  0.86484214  0.07889874
   0.57546614  0.86359002  0.07824431
   0.42232003  0.13264530  0.92110450
   0.91890441  0.42391220  0.86932812
   0.08460730  0.57742752  0.13614006
   0.08097686  0.42235801  0.13340785
   0.91709649  0.57800518  0.86821145
   0.91695653  0.57763399  0.13613240
   0.08086417  0.42233798  0.87065374
   0.08520672  0.57698909  0.86750166
   0.91989679  0.42287124  0.13373066
   0.91498857  0.86593458  0.58003576
   0.08054468  0.13008366  0.42323580
   0.08428480  0.13373461  0.57784669
   0.91685247  0.86793560  0.42328386
   0.91982872  0.13043511  0.42381833
   0.08588846  0.86524696  0.57942766
   0.08190897  0.86897339  0.42172080
   0.91699979  0.13347153  0.57823803
   0.87081246  0.42137686  0.08201714
   0.13484810  0.57684558  0.91871379
   0.13165169  0.42256303  0.92073723
   0.86614082  0.57621328  0.08609428
   0.13493143  0.57663180  0.08562086
   0.86860661  0.42362302  0.91991374
   0.86707624  0.57732616  0.91897358
   0.13075481  0.42154230  0.08240781
   0.42488073  0.91837416  0.12625539
   0.57661395  0.08493518  0.86821447
   0.42105706  0.08084761  0.87211737
   0.57553908  0.91669127  0.12619438
   0.57555599  0.91644858  0.87814863
   0.42107701  0.08097019  0.13230217
   0.57701778  0.08449645  0.13572747
   0.42580851  0.91757636  0.87742223
   0.82153507  0.90801831  0.37114903
   0.17923999  0.09519771  0.63086491
   0.17472550  0.09080793  0.36919013
   0.81960475  0.90599227  0.63154361
   0.18054841  0.90625397  0.63166744
   0.82594446  0.09103568  0.36920843
   0.82072924  0.09637189  0.62987155
   0.17764554  0.90891998  0.37032338
   0.37576156  0.81848636  0.91078734
   0.63007405  0.17913939  0.09661717
   0.36805015  0.17589456  0.09350678
   0.62733242  0.81874516  0.91264239
   0.62927256  0.17998350  0.90692654
   0.37269802  0.82118881  0.09080500
   0.62814155  0.81981586  0.09075631
   0.37000426  0.17761996  0.90910409
   0.90715192  0.37140994  0.82428072
   0.09566717  0.63121927  0.17938911
   0.09146878  0.36881055  0.17735272
   0.90433406  0.63015413  0.82343590
   0.90551013  0.63116052  0.17963908
   0.09208074  0.36926955  0.82614336
   0.09755728  0.62946503  0.82303980
   0.90871433  0.37003311  0.17834923
   0.90237232  0.82177450  0.63281289
   0.09092917  0.17416263  0.36976366
   0.09517445  0.17821831  0.63066354
   0.90529282  0.82466298  0.36915075
   0.90906049  0.17510436  0.37091830
   0.09839571  0.82136247  0.63245040
   0.09316686  0.82629408  0.36705269
   0.90593386  0.17824818  0.63079201
   0.82728877  0.36735973  0.09255077
   0.17984593  0.62922661  0.90796771
   0.17630065  0.36982845  0.90924146
   0.82131037  0.62871515  0.09664126
   0.17907097  0.62986827  0.09560733
   0.82376711  0.37098621  0.90816548
   0.82140818  0.62896414  0.90765319
   0.17405636  0.36742622  0.09270894
   0.37036580  0.90948800  0.16944795
   0.62884763  0.09656177  0.82321970
   0.36766927  0.09177265  0.82783618
   0.62889990  0.90721489  0.17030122
   0.62814280  0.90630073  0.83333357
   0.36707111  0.09111150  0.17586184
   0.63055573  0.09494251  0.17951333
   0.37186893  0.90789115  0.83349622
   0.00021996  0.99871159  0.50386011
   0.50082471  0.00263883  0.00201805
   0.00066948  0.50252493  0.00191962
   0.50089834  0.76787333  0.00236559
 
 position of ions in cartesian coordinates  (Angst):
  18.74828721 18.74685558  5.77127031
   5.72491351 18.77777893 18.78706778
  18.75260769  5.76345545 18.76150893
  16.31772129 18.92281934  9.53920798
   2.56424016 18.92115831  9.52868853
   9.49582099  2.59518332  0.03770962
  -0.00092161  9.53553695 16.36985500
   0.00557604  9.52838759  2.60040485
  18.89857747 16.35512102  9.54836911
   0.00078309  2.54400134  9.52885325
  16.34907833  9.52002415  0.03357172
   2.56538302  9.50904134  0.03521247
   9.50029345  0.01699470  2.52219802
   9.50559931  0.01196144 16.45668139
   9.49556745 16.16420343  0.03272597
  16.82384971 13.87993028  5.10937130
   2.03905393  5.10036301 13.85036584
   1.96927134  5.03633054  5.07029273
  16.77284714 13.83599918 13.83705658
   2.12188119 13.84827677 13.85565941
  16.95451372  5.04223934  5.07489112
  16.86602719  5.11834482 13.83541487
   2.06147245 13.90798584  5.07506899
   5.16417501 16.90700748 13.92386719
  13.85988937  2.03198908  5.10124598
   5.02101028  1.98440964  5.06119604
  13.74225447 16.90627721 13.93726071
  13.79645981  2.08895573 13.83035929
   5.08927867 16.98711466  4.99355922
  13.78769456 16.95190787  5.01239430
   5.08380164  2.04742507 13.86669996
  13.81201110  5.12967294 16.88909667
   5.09487176 13.85944891  2.01262335
   5.01839863  5.04224118  2.01542176
  13.78090578 13.80641795 16.94239038
  13.81485974 13.83969342  2.02143617
   5.04839007  5.07318203 16.94617481
   5.13777975 13.80870517 16.93708389
  13.86635615  5.08587408  2.05763768
  15.94338458 14.32417138  4.64665439
   2.92165202  4.65190621 14.30536851
   2.85224737  4.58610153  4.61737760
  15.88791104 14.27375078 14.29698687
   3.00969396 14.28611755 14.31033093
  16.05816362  4.60598455  4.63492849
  15.97150552  4.68174387 14.27828068
   2.94211556 14.35522881  4.61526398
   4.71704218 16.01013813 14.35225112
  14.31444356  2.91436815  4.65210727
   4.56992821  2.86856577  4.61173174
  14.18392377 16.00125099 14.35354844
  14.24102161  2.97964391 14.27267032
   4.64195998 16.08962586  4.56629493
  14.23619920 16.05202249  4.59192559
   4.63563998  2.93357305 14.31482475
  14.25298149  4.68789662 15.99619747
   4.64875971 14.32792992  2.88970080
   4.56824267  4.58914552  2.89828624
  14.20574471 14.25761371 16.04635992
  14.24835247 14.29860066  2.90965098
   4.61286055  4.63367293 16.04929587
   4.70345462 14.26694803 16.04892478
  14.31839278  4.63293423  2.93940009
  15.98750835 16.08652336  6.38328261
   2.90803877  2.90942932 12.53848776
   2.82603970  2.83027907  6.37361043
  15.93518089 16.03570029 12.56394706
   2.96221624 16.03900154 12.56481681
  16.08076988  2.84755254  6.38838299
  15.99651738  2.92717663 12.52491463
   2.88405824 16.11658233  6.35344252
   6.45122501 16.02022287 16.15002046
  12.53465435  2.90849734  2.92681491
   6.33279226  2.84397855  2.86610986
  12.46437077 16.01140501 16.16355400
  12.49382590  2.94018480 16.03078090
   6.40244071 16.07656820  2.79180422
  12.49280721 16.04247761  2.80375256
   6.36286478  2.87469689 16.09296060
  16.02492850  6.42150288 16.04651407
   2.91250334 12.55725868  2.90803249
   2.82382710  6.35285373  2.87215936
  15.96888867 12.51745063 16.04340774
  15.99663355 12.54063461  2.92505663
   2.85829319  6.38680731 16.07956407
   2.94542957 12.51879521 16.04778577
  16.08926504  6.36858221  2.88607870
  15.37292639 15.48361033  5.19221956
   3.50098878  3.51219502 13.73075291
   3.42476284  3.43872932  5.18500500
  15.31494557 15.42924551 13.74785423
   3.58105109 15.43933701 13.75375854
  15.47533629  3.46733172  5.20936380
  15.38963186  3.54418192 13.70275466
   3.50336403 15.51879131  5.16168083
   5.27617856 15.42351387 15.50219482
  13.73544638  3.49677118  3.51699456
   5.14076820  3.44290268  3.46756774
  13.62999356 15.41386221 15.50448355
  13.67301879  3.55016629 15.41918383
   5.21346558 15.49283801  3.42724140
  13.67369921 15.45746727  3.44839499
   5.18984894  3.49265185 15.47416424
  15.40364272  5.25069792 15.42661151
   3.51205128 13.76069295  3.48195620
   3.42318660  5.15979422  3.47227535
  15.33787220 13.69218972 15.44572702
  15.38360198 13.73386138  3.50636545
   3.47592124  5.21044287 15.46553852
   3.56696883 13.70172538 15.45479670
  15.47936068  5.18650015  3.49725854
  16.37333624 17.38567805  8.02508993
   2.54776816  1.58119184 10.92934354
   2.47431722  1.50982177  7.99779398
  16.34818115 17.35676242 10.95580353
   2.55361876 17.35159155 10.94955672
  16.44419781  1.50789598  7.99741559
  16.36490685  1.58940208 10.92467413
   2.50548941 17.39652691  8.00834060
   8.07748108 16.34320216 17.47312479
  10.90521894  2.56162338  1.62132563
   7.97195654  2.50106922  1.56338821
  10.87105436 16.34090142 17.51048360
  10.90145498  2.55637852 17.37339213
   8.05116336 16.37604470  1.49203805
  10.87700070 16.35233838  1.47966238
   7.97904654  2.50669612 17.41882097
  17.36851838  8.02235143 16.43968833
   1.59573030 10.93330530  2.57451710
   1.52797714  7.99695522  2.52284886
  17.33346130 10.94023119 16.41857131
  17.33603587 10.93721511  2.57437224
   1.52059018  7.99253510 16.46475697
   1.60185421 10.92099476 16.40514855
  17.39253513  8.00667185  2.52895340
  17.29401673 16.39398416 10.96893904
   1.51939951  2.46091826  8.00372663
   1.58900483  2.52920459 10.92754192
  17.33037060 16.43273417  8.00463554
  17.39084211  2.46757005  8.01474282
   1.61516165 16.38096682 10.95743933
   1.54100983 16.45239409  7.97507673
  17.33622678  2.52422069 10.93494248
  16.46469318  7.97865800  1.55100960
   2.54024322 10.91799650 17.37361071
   2.48065943  7.99652210 17.41187558
  16.37544001 10.91058709  1.62811154
   2.54775947 10.91851465  1.61915874
  16.41699273  8.01659837 17.39630287
  16.38718532 10.92709531 17.37852361
   2.46968125  7.98178861  1.55839740
   8.02867146 17.38945666  2.38759015
  10.89750092  1.60355686 16.41862838
   7.95580671  1.52613392 16.49243520
  10.87773635 17.35759009  2.38643647
  10.87269655 17.34887302 16.60649118
   7.96145755  1.53251007  2.50193967
  10.91036220  1.59926393  2.56671479
   8.04086565 17.37023252 16.59275445
  15.52799569 17.19201813  7.01872433
   3.38451489  1.79918686 11.93015872
   3.30103333  1.71749711  6.98167992
  15.48964714 17.15222611 11.94299362
   3.40464193 17.15718103 11.94533534
  15.61603827  1.72180969  6.98202598
  15.51552610  1.82142642 11.91137355
   3.35159472 17.20909639  7.00311050
   7.09476836 15.49370117 17.22371521
  11.91343426  3.39161803  1.82710776
   6.95841940  3.33019146  1.76828772
  11.85213474 15.49859171 17.25879578
  11.89249580  3.40316046 17.15070453
   7.04266499 15.54936873  1.71719497
  11.87328921 15.52337110  1.71627428
   6.98954869  3.35839300 17.19188365
  17.14689007  7.02842618 15.58780601
   1.80426617 11.95165811  3.39239115
   1.72637788  6.98275038  3.35388151
  17.09213760 11.92795878 15.57182988
  17.11896186 11.95054431  3.39711842
   1.73332247  6.98788594 15.62303018
   1.83543074 11.91491231 15.56433925
  17.18104907  7.00589508  3.37272624
  17.05530952 15.55748841 11.96699672
   1.71590812  3.29588187  6.99252578
   1.79430622  3.37124944 11.92635071
  17.11240142 15.61362924  6.98093523
  17.18733041  3.31370797  7.01436091
   1.85155387 15.54968824 11.96014168
   1.75453667 15.64452693  6.94125916
  17.12633324  3.37181428 11.92878015
  15.64186169  6.95574280  1.75020893
   3.39096245 11.90993214 17.17039383
   3.32538427  6.99801371 17.19448153
  15.52729114 11.90469409  1.82756326
   3.38209533 11.92653507  1.80801085
  15.56942929  7.01994267 17.17413376
  15.52335758 11.90496378 17.16444603
   3.28877806  6.95700102  1.75320009
   6.99749856 17.22095339  3.20439593
  11.88553104  1.82396222 15.56774143
   6.94645985  1.73325111 15.65504271
  11.88656616 17.17790553  3.22053198
  11.86752715 17.15696096 15.75900273
   6.93980000  1.72430523  3.32568765
  11.92243083  1.79682846  3.39474023
   7.02119875 17.18707600 15.76207851
  -0.00510960 18.90864043  9.52839668
   9.47091643  0.04995730  0.03816288
   0.00979003  9.51570064  0.03630151
   9.46795642 14.54028210  0.04473525
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   91161

 maximum and minimum number of plane-waves per node :      9119     9109

 maximum number of plane-waves:     91161
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 142
 NGY is ok and might be reduce to 142
 NGZ is ok and might be reduce to 142

 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   192080. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41250. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      48576. kBytes
 
     INWAV:  cpu time    5.4134: real time    5.5743
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          837 (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    0.0127: real time    0.0127


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


    POTLOK:  cpu time    0.7096: real time    0.7099
    SETDIJ:  cpu time    0.0406: real time    0.0406
    TRIAL :  cpu time    9.7699: real time    9.7731
    CORREC:  cpu time    3.4592: real time    3.4598
    CHARGE:  cpu time    0.9310: real time    0.9313
    --------------------------------------------
      LOOP:  cpu time   14.9273: real time   14.9317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574296E+04  (-0.9747441E-08)
 number of electron     870.0000008 magnetization       2.0000001
 augmentation part       41.8244913 magnetization       1.1635745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       537.55169671
  Ewald energy   TEWEN  =     50404.44545726
  -Hartree energ DENC   =    -86142.82519053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2646.22084878
  PAW double counting   =     83790.74930795   -83676.12276399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10231.55888627
  atomic energy  EATOM  =     41097.24321801
  ---------------------------------------------------
  free energy    TOTEN  =     -1574.29631209 eV

  energy without entropy =    -1574.29631209  energy(sigma->0) =    -1574.29631209


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




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


    POTLOK:  cpu time    0.7054: real time    0.7060
    SETDIJ:  cpu time    0.0402: real time    0.0402
    TRIAL :  cpu time    9.7734: real time    9.7784
    CORREC:  cpu time   23.5211: real time   26.4341
    CHARGE:  cpu time    1.8303: real time    2.0017
    --------------------------------------------
      LOOP:  cpu time   35.8714: real time   38.9614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9924406E-08  (-0.8101805E-07)
 number of electron     870.0000008 magnetization       2.0000001
 augmentation part       41.8245702 magnetization       1.1635639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       537.55169671
  Ewald energy   TEWEN  =     50404.44545726
  -Hartree energ DENC   =    -86142.82691878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2646.22092814
  PAW double counting   =     83790.75116066   -83676.12454687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10231.55730722
  atomic energy  EATOM  =     41097.24321801
  ---------------------------------------------------
  free energy    TOTEN  =     -1574.29631210 eV

  energy without entropy =    -1574.29631210  energy(sigma->0) =    -1574.29631210


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


  average scaling for gradient   0.9639


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0103  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.7358       2 -55.7559       3 -55.7207       4 -43.9598       5 -44.0036
       6 -43.9513       7 -43.9336       8 -43.9762       9 -44.1856      10 -43.9666
      11 -43.9070      12 -43.9534      13 -43.9704      14 -43.9373      15 -53.1446
      16 -39.9306      17 -40.0902      18 -40.3131      19 -39.5950      20 -39.8021
      21 -40.1927      22 -39.9249      23 -40.0920      24 -39.9741      25 -40.0982
      26 -40.3146      27 -39.6561      28 -39.8085      29 -40.2341      30 -39.9828
      31 -40.0902      32 -39.9147      33 -40.0728      34 -40.3059      35 -39.5872
      36 -39.7961      37 -40.1760      38 -39.9058      39 -40.0884      40 -56.8658
      41 -57.0583      42 -57.2703      43 -56.5424      44 -56.8016      45 -57.1133
      46 -56.8489      47 -57.0695      48 -56.9119      49 -57.0613      50 -57.2663
      51 -56.6040      52 -56.7917      53 -57.1699      54 -56.9221      55 -57.0542
      56 -56.8444      57 -57.0700      58 -57.2653      59 -56.5475      60 -56.8128
      61 -57.1001      62 -56.8588      63 -57.0610      64 -58.4283      65 -58.1804
      66 -58.5448      67 -57.9134      68 -58.0731      69 -58.4844      70 -58.0472
      71 -58.5103      72 -58.5047      73 -58.1780      74 -58.5378      75 -58.0525
      76 -58.0414      77 -58.5804      78 -58.1864      79 -58.4683      80 -58.3818
      81 -58.1647      82 -58.5347      83 -57.8676      84 -58.0345      85 -58.4688
      86 -58.0273      87 -58.4734      88 -57.3499      89 -57.4304      90 -57.6837
      91 -56.9778      92 -57.2505      93 -57.5158      94 -57.2045      95 -57.5591
      96 -57.3499      97 -57.4349      98 -57.6817      99 -56.9960     100 -57.2029
     101 -57.5657     102 -57.2702     103 -57.5053     104 -57.2932     105 -57.4396
     106 -57.6830     107 -56.9369     108 -57.2188     109 -57.5078     110 -57.2099
     111 -57.5157     112 -73.3264     113 -73.1164     114 -73.4181     115 -72.8920
     116 -73.0139     117 -73.3808     118 -73.0144     119 -73.3789     120 -73.8799
     121 -73.1073     122 -73.4045     123 -73.6027     124 -73.0060     125 -73.8920
     126 -73.6634     127 -73.3634     128 -73.3062     129 -73.0941     130 -73.4006
     131 -72.8683     132 -72.9980     133 -73.3595     134 -72.9875     135 -73.3649
     136 -72.9161     137 -73.4150     138 -73.1136     139 -73.3456     140 -73.3804
     141 -73.0337     142 -73.3953     143 -73.0152     144 -73.3622     145 -72.9875
     146 -73.3625     147 -72.9920     148 -73.0914     149 -73.3061     150 -72.8649
     151 -73.4012     152 -73.4809     153 -73.0109     154 -73.3655     155 -73.1653
     156 -73.0750     157 -73.4094     158 -73.1146     159 -73.4402     160 -72.2311
     161 -72.0019     162 -72.3407     163 -71.7521     164 -71.9008     165 -72.2902
     166 -71.8758     167 -72.3013     168 -72.3054     169 -72.0003     170 -72.3360
     171 -71.9073     172 -71.8835     173 -72.3662     174 -72.0111     175 -72.2788
     176 -72.2020     177 -71.9870     178 -72.3279     179 -71.7194     180 -71.8754
     181 -72.2746     182 -71.8562     183 -72.2769     184 -71.7434     185 -72.3413
     186 -72.0034     187 -72.2276     188 -72.2924     189 -71.8795     190 -72.2952
     191 -71.8896     192 -72.2788     193 -71.8626     194 -72.2751     195 -71.8566
     196 -71.9804     197 -72.2005     198 -71.7138     199 -72.3302     200 -72.3984
     201 -71.8730     202 -72.2791     203 -72.0384     204 -71.9196     205 -72.3365
     206 -72.0021     207 -72.3408     208 -99.1833     209 -99.0881     210 -99.1243
     211 -78.5099
 
 
 
 E-fermi :  -3.3047     XC(G=0):  -3.8281     alpha+bet : -2.8676


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.9192      1.00000
      2     -29.9161      1.00000
      3     -29.9113      1.00000
      4     -29.8983      1.00000
      5     -29.8946      1.00000
      6     -29.8932      1.00000
      7     -29.8828      1.00000
      8     -29.8797      1.00000
      9     -29.8783      1.00000
     10     -26.6055      1.00000
     11     -26.5491      1.00000
     12     -26.5116      1.00000
     13     -26.4975      1.00000
     14     -26.4940      1.00000
     15     -26.4600      1.00000
     16     -26.4405      1.00000
     17     -26.4397      1.00000
     18     -26.4374      1.00000
     19     -26.4235      1.00000
     20     -26.3648      1.00000
     21     -26.3556      1.00000
     22     -26.2897      1.00000
     23     -26.1917      1.00000
     24     -26.1897      1.00000
     25     -26.1836      1.00000
     26     -26.1675      1.00000
     27     -26.0774      1.00000
     28     -26.0682      1.00000
     29     -26.0572      1.00000
     30     -26.0509      1.00000
     31     -26.0441      1.00000
     32     -25.9205      1.00000
     33     -25.9147      1.00000
     34     -21.6274      1.00000
     35     -21.5394      1.00000
     36     -21.5016      1.00000
     37     -21.4875      1.00000
     38     -21.4861      1.00000
     39     -21.4351      1.00000
     40     -21.4198      1.00000
     41     -21.4173      1.00000
     42     -21.4158      1.00000
     43     -21.4095      1.00000
     44     -21.3455      1.00000
     45     -21.3372      1.00000
     46     -21.3352      1.00000
     47     -21.2211      1.00000
     48     -21.1957      1.00000
     49     -21.1914      1.00000
     50     -21.1778      1.00000
     51     -21.0764      1.00000
     52     -21.0702      1.00000
     53     -21.0603      1.00000
     54     -21.0533      1.00000
     55     -21.0519      1.00000
     56     -21.0289      1.00000
     57     -20.9165      1.00000
     58     -20.9143      1.00000
     59     -20.4864      1.00000
     60     -20.3338      1.00000
     61     -20.3243      1.00000
     62     -20.3161      1.00000
     63     -20.1415      1.00000
     64     -20.1146      1.00000
     65     -20.1013      1.00000
     66     -19.9120      1.00000
     67     -19.9010      1.00000
     68     -19.8689      1.00000
     69     -19.8318      1.00000
     70     -19.8294      1.00000
     71     -19.8177      1.00000
     72     -19.6716      1.00000
     73     -19.6508      1.00000
     74     -19.6373      1.00000
     75     -19.6354      1.00000
     76     -19.6275      1.00000
     77     -19.6041      1.00000
     78     -19.4561      1.00000
     79     -19.4093      1.00000
     80     -19.3904      1.00000
     81     -19.3531      1.00000
     82     -19.2432      1.00000
     83     -19.1610      1.00000
     84     -18.9957      1.00000
     85     -18.9243      1.00000
     86     -18.9120      1.00000
     87     -18.8786      1.00000
     88     -18.8337      1.00000
     89     -18.7935      1.00000
     90     -18.7218      1.00000
     91     -18.6998      1.00000
     92     -18.6461      1.00000
     93     -18.4668      1.00000
     94     -17.2395      1.00000
     95     -17.2371      1.00000
     96     -17.1176      1.00000
     97     -17.0911      1.00000
     98     -17.0816      1.00000
     99     -17.0301      1.00000
    100     -17.0251      1.00000
    101     -17.0231      1.00000
    102     -16.8913      1.00000
    103     -16.8864      1.00000
    104     -16.8558      1.00000
    105     -16.8143      1.00000
    106     -16.7928      1.00000
    107     -16.7895      1.00000
    108     -16.5948      1.00000
    109     -16.5437      1.00000
    110     -14.8119      1.00000
    111     -14.8076      1.00000
    112     -14.6949      1.00000
    113     -14.6704      1.00000
    114     -14.6613      1.00000
    115     -14.6496      1.00000
    116     -14.6457      1.00000
    117     -14.6433      1.00000
    118     -14.4978      1.00000
    119     -14.4924      1.00000
    120     -14.4832      1.00000
    121     -14.4586      1.00000
    122     -14.4429      1.00000
    123     -14.4384      1.00000
    124     -14.4346      1.00000
    125     -14.3024      1.00000
    126     -14.2790      1.00000
    127     -14.2677      1.00000
    128     -14.2194      1.00000
    129     -14.2067      1.00000
    130     -14.1467      1.00000
    131     -14.1189      1.00000
    132     -14.0796      1.00000
    133     -14.0645      1.00000
    134     -14.0421      1.00000
    135     -13.9915      1.00000
    136     -13.9850      1.00000
    137     -13.8776      1.00000
    138     -13.8581      1.00000
    139     -13.8366      1.00000
    140     -13.8240      1.00000
    141     -13.8210      1.00000
    142     -13.7820      1.00000
    143     -13.7090      1.00000
    144     -13.6669      1.00000
    145     -13.6539      1.00000
    146     -13.6142      1.00000
    147     -13.6105      1.00000
    148     -13.5990      1.00000
    149     -13.5927      1.00000
    150     -13.5202      1.00000
    151     -13.4598      1.00000
    152     -13.4530      1.00000
    153     -13.4310      1.00000
    154     -13.4210      1.00000
    155     -13.4081      1.00000
    156     -13.2677      1.00000
    157     -13.2258      1.00000
    158     -12.6743      1.00000
    159     -12.6667      1.00000
    160     -12.5487      1.00000
    161     -12.5038      1.00000
    162     -12.5031      1.00000
    163     -12.4944      1.00000
    164     -12.4805      1.00000
    165     -12.4719      1.00000
    166     -12.3568      1.00000
    167     -12.3424      1.00000
    168     -12.3179      1.00000
    169     -12.2911      1.00000
    170     -12.2608      1.00000
    171     -12.2475      1.00000
    172     -12.1054      1.00000
    173     -12.0378      1.00000
    174     -11.7404      1.00000
    175     -11.5646      1.00000
    176     -11.5363      1.00000
    177     -11.5308      1.00000
    178     -11.3653      1.00000
    179     -11.3388      1.00000
    180     -11.3091      1.00000
    181     -11.1157      1.00000
    182     -10.5814      1.00000
    183     -10.5479      1.00000
    184     -10.4818      1.00000
    185     -10.4564      1.00000
    186     -10.4399      1.00000
    187     -10.4222      1.00000
    188     -10.4071      1.00000
    189     -10.3685      1.00000
    190     -10.3633      1.00000
    191     -10.3476      1.00000
    192     -10.3114      1.00000
    193     -10.3007      1.00000
    194     -10.2836      1.00000
    195     -10.2703      1.00000
    196     -10.2567      1.00000
    197     -10.2094      1.00000
    198     -10.2054      1.00000
    199     -10.1682      1.00000
    200     -10.1461      1.00000
    201     -10.1081      1.00000
    202     -10.0899      1.00000
    203     -10.0045      1.00000
    204      -9.9826      1.00000
    205      -9.9695      1.00000
    206      -9.9409      1.00000
    207      -9.9288      1.00000
    208      -9.8830      1.00000
    209      -9.8671      1.00000
    210      -9.8593      1.00000
    211      -9.8455      1.00000
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    459       0.0282      0.00000
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    476       0.6649      0.00000
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    478       0.6991      0.00000
    479       0.7874      0.00000
    480       0.8298      0.00000
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    550       3.3804      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.9191      1.00000
      2     -29.9161      1.00000
      3     -29.9113      1.00000
      4     -29.8983      1.00000
      5     -29.8946      1.00000
      6     -29.8932      1.00000
      7     -29.8828      1.00000
      8     -29.8797      1.00000
      9     -29.8783      1.00000
     10     -26.6067      1.00000
     11     -26.5510      1.00000
     12     -26.5116      1.00000
     13     -26.4975      1.00000
     14     -26.4940      1.00000
     15     -26.4600      1.00000
     16     -26.4405      1.00000
     17     -26.4397      1.00000
     18     -26.4374      1.00000
     19     -26.4235      1.00000
     20     -26.3648      1.00000
     21     -26.3556      1.00000
     22     -26.2938      1.00000
     23     -26.1966      1.00000
     24     -26.1897      1.00000
     25     -26.1836      1.00000
     26     -26.1676      1.00000
     27     -26.0774      1.00000
     28     -26.0682      1.00000
     29     -26.0573      1.00000
     30     -26.0509      1.00000
     31     -26.0442      1.00000
     32     -25.9205      1.00000
     33     -25.9147      1.00000
     34     -21.6153      1.00000
     35     -21.5379      1.00000
     36     -21.5016      1.00000
     37     -21.4874      1.00000
     38     -21.4859      1.00000
     39     -21.4351      1.00000
     40     -21.4198      1.00000
     41     -21.4172      1.00000
     42     -21.4158      1.00000
     43     -21.4095      1.00000
     44     -21.3372      1.00000
     45     -21.3353      1.00000
     46     -21.3292      1.00000
     47     -21.2155      1.00000
     48     -21.1957      1.00000
     49     -21.1914      1.00000
     50     -21.1778      1.00000
     51     -21.0764      1.00000
     52     -21.0695      1.00000
     53     -21.0603      1.00000
     54     -21.0534      1.00000
     55     -21.0519      1.00000
     56     -20.9165      1.00000
     57     -20.9144      1.00000
     58     -20.4864      1.00000
     59     -20.3355      1.00000
     60     -20.3244      1.00000
     61     -20.3161      1.00000
     62     -20.1458      1.00000
     63     -20.1155      1.00000
     64     -20.1013      1.00000
     65     -19.9230      1.00000
     66     -19.9026      1.00000
     67     -19.8824      1.00000
     68     -19.8415      1.00000
     69     -19.8294      1.00000
     70     -19.8178      1.00000
     71     -19.8128      1.00000
     72     -19.6700      1.00000
     73     -19.6492      1.00000
     74     -19.6374      1.00000
     75     -19.6355      1.00000
     76     -19.6278      1.00000
     77     -19.6042      1.00000
     78     -19.4568      1.00000
     79     -19.4093      1.00000
     80     -19.3904      1.00000
     81     -19.3550      1.00000
     82     -19.2433      1.00000
     83     -19.1609      1.00000
     84     -18.9956      1.00000
     85     -18.9245      1.00000
     86     -18.9120      1.00000
     87     -18.8788      1.00000
     88     -18.8346      1.00000
     89     -18.7947      1.00000
     90     -18.7227      1.00000
     91     -18.6999      1.00000
     92     -18.6468      1.00000
     93     -18.4677      1.00000
     94     -17.2395      1.00000
     95     -17.2371      1.00000
     96     -17.1177      1.00000
     97     -17.0911      1.00000
     98     -17.0816      1.00000
     99     -17.0301      1.00000
    100     -17.0250      1.00000
    101     -17.0231      1.00000
    102     -16.8915      1.00000
    103     -16.8868      1.00000
    104     -16.8558      1.00000
    105     -16.8145      1.00000
    106     -16.7928      1.00000
    107     -16.7895      1.00000
    108     -16.5954      1.00000
    109     -16.5436      1.00000
    110     -14.8119      1.00000
    111     -14.8076      1.00000
    112     -14.6941      1.00000
    113     -14.6701      1.00000
    114     -14.6613      1.00000
    115     -14.6496      1.00000
    116     -14.6457      1.00000
    117     -14.6432      1.00000
    118     -14.4968      1.00000
    119     -14.4922      1.00000
    120     -14.4835      1.00000
    121     -14.4589      1.00000
    122     -14.4429      1.00000
    123     -14.4384      1.00000
    124     -14.4346      1.00000
    125     -14.3024      1.00000
    126     -14.2790      1.00000
    127     -14.2678      1.00000
    128     -14.2195      1.00000
    129     -14.2071      1.00000
    130     -14.1465      1.00000
    131     -14.1194      1.00000
    132     -14.0797      1.00000
    133     -14.0645      1.00000
    134     -14.0405      1.00000
    135     -13.9915      1.00000
    136     -13.9850      1.00000
    137     -13.8781      1.00000
    138     -13.8565      1.00000
    139     -13.8370      1.00000
    140     -13.8240      1.00000
    141     -13.8210      1.00000
    142     -13.7820      1.00000
    143     -13.7085      1.00000
    144     -13.6669      1.00000
    145     -13.6539      1.00000
    146     -13.6139      1.00000
    147     -13.6105      1.00000
    148     -13.5990      1.00000
    149     -13.5929      1.00000
    150     -13.5200      1.00000
    151     -13.4597      1.00000
    152     -13.4531      1.00000
    153     -13.4310      1.00000
    154     -13.4209      1.00000
    155     -13.4081      1.00000
    156     -13.2676      1.00000
    157     -13.2262      1.00000
    158     -12.6743      1.00000
    159     -12.6667      1.00000
    160     -12.5477      1.00000
    161     -12.5034      1.00000
    162     -12.5030      1.00000
    163     -12.4943      1.00000
    164     -12.4804      1.00000
    165     -12.4719      1.00000
    166     -12.3558      1.00000
    167     -12.3424      1.00000
    168     -12.3174      1.00000
    169     -12.2911      1.00000
    170     -12.2606      1.00000
    171     -12.2476      1.00000
    172     -12.1051      1.00000
    173     -12.0377      1.00000
    174     -11.7399      1.00000
    175     -11.5622      1.00000
    176     -11.5362      1.00000
    177     -11.5306      1.00000
    178     -11.3632      1.00000
    179     -11.3379      1.00000
    180     -11.3089      1.00000
    181     -11.1137      1.00000
    182     -10.5674      1.00000
    183     -10.5450      1.00000
    184     -10.4817      1.00000
    185     -10.4544      1.00000
    186     -10.4391      1.00000
    187     -10.4205      1.00000
    188     -10.4064      1.00000
    189     -10.3680      1.00000
    190     -10.3630      1.00000
    191     -10.3468      1.00000
    192     -10.3114      1.00000
    193     -10.3005      1.00000
    194     -10.2834      1.00000
    195     -10.2702      1.00000
    196     -10.2560      1.00000
    197     -10.2087      1.00000
    198     -10.2053      1.00000
    199     -10.1679      1.00000
    200     -10.1437      1.00000
    201     -10.1064      1.00000
    202     -10.0889      1.00000
    203     -10.0035      1.00000
    204      -9.9819      1.00000
    205      -9.9695      1.00000
    206      -9.9392      1.00000
    207      -9.9245      1.00000
    208      -9.8803      1.00000
    209      -9.8624      1.00000
    210      -9.8588      1.00000
    211      -9.8423      1.00000
    212      -9.8200      1.00000
    213      -9.8133      1.00000
    214      -9.7911      1.00000
    215      -9.7817      1.00000
    216      -9.7694      1.00000
    217      -9.7556      1.00000
    218      -9.7532      1.00000
    219      -9.7140      1.00000
    220      -9.6991      1.00000
    221      -9.6769      1.00000
    222      -9.6662      1.00000
    223      -9.6512      1.00000
    224      -9.6344      1.00000
    225      -9.5838      1.00000
    226      -9.5582      1.00000
    227      -9.5438      1.00000
    228      -9.5402      1.00000
    229      -9.4612      1.00000
    230      -9.4292      1.00000
    231      -9.3787      1.00000
    232      -9.3505      1.00000
    233      -9.3390      1.00000
    234      -9.2568      1.00000
    235      -9.1625      1.00000
    236      -9.1470      1.00000
    237      -9.1290      1.00000
    238      -9.1138      1.00000
    239      -9.1080      1.00000
    240      -9.0454      1.00000
    241      -8.8704      1.00000
    242      -8.5845      1.00000
    243      -8.5532      1.00000
    244      -8.5344      1.00000
    245      -8.5265      1.00000
    246      -8.5156      1.00000
    247      -8.4762      1.00000
    248      -8.3560      1.00000
    249      -8.3377      1.00000
    250      -8.2684      1.00000
    251      -8.1689      1.00000
    252      -8.1559      1.00000
    253      -8.0988      1.00000
    254      -8.0653      1.00000
    255      -8.0469      1.00000
    256      -8.0058      1.00000
    257      -7.9679      1.00000
    258      -7.9660      1.00000
    259      -7.9077      1.00000
    260      -7.9028      1.00000
    261      -7.8864      1.00000
    262      -7.8777      1.00000
    263      -7.8651      1.00000
    264      -7.8525      1.00000
    265      -7.8494      1.00000
    266      -7.7421      1.00000
    267      -7.6990      1.00000
    268      -7.6976      1.00000
    269      -7.6716      1.00000
    270      -7.6577      1.00000
    271      -7.6505      1.00000
    272      -7.6137      1.00000
    273      -7.5150      1.00000
    274      -7.4949      1.00000
    275      -7.4827      1.00000
    276      -7.4675      1.00000
    277      -7.4448      1.00000
    278      -7.4018      1.00000
    279      -7.3242      1.00000
    280      -7.2130      1.00000
    281      -7.1744      1.00000
    282      -7.1719      1.00000
    283      -7.1412      1.00000
    284      -7.1388      1.00000
    285      -7.1187      1.00000
    286      -7.0820      1.00000
    287      -7.0397      1.00000
    288      -7.0221      1.00000
    289      -6.9834      1.00000
    290      -6.9737      1.00000
    291      -6.9501      1.00000
    292      -6.9100      1.00000
    293      -6.8968      1.00000
    294      -6.8773      1.00000
    295      -6.8647      1.00000
    296      -6.8386      1.00000
    297      -6.8280      1.00000
    298      -6.7826      1.00000
    299      -6.7782      1.00000
    300      -6.7424      1.00000
    301      -6.7416      1.00000
    302      -6.7285      1.00000
    303      -6.6928      1.00000
    304      -6.6744      1.00000
    305      -6.6659      1.00000
    306      -6.6514      1.00000
    307      -6.6348      1.00000
    308      -6.6229      1.00000
    309      -6.6114      1.00000
    310      -6.5380      1.00000
    311      -6.5020      1.00000
    312      -6.4915      1.00000
    313      -6.4590      1.00000
    314      -6.4520      1.00000
    315      -6.4344      1.00000
    316      -6.4115      1.00000
    317      -6.3838      1.00000
    318      -6.3717      1.00000
    319      -6.3574      1.00000
    320      -6.3533      1.00000
    321      -6.3310      1.00000
    322      -6.3194      1.00000
    323      -6.2962      1.00000
    324      -6.2842      1.00000
    325      -6.2776      1.00000
    326      -6.2697      1.00000
    327      -6.2072      1.00000
    328      -6.1924      1.00000
    329      -6.1807      1.00000
    330      -6.1670      1.00000
    331      -6.1633      1.00000
    332      -6.1406      1.00000
    333      -6.1194      1.00000
    334      -6.0978      1.00000
    335      -6.0905      1.00000
    336      -6.0863      1.00000
    337      -6.0723      1.00000
    338      -6.0589      1.00000
    339      -6.0440      1.00000
    340      -6.0401      1.00000
    341      -5.9915      1.00000
    342      -5.9431      1.00000
    343      -5.9400      1.00000
    344      -5.9172      1.00000
    345      -5.9037      1.00000
    346      -5.8872      1.00000
    347      -5.8623      1.00000
    348      -5.8495      1.00000
    349      -5.8232      1.00000
    350      -5.8060      1.00000
    351      -5.7852      1.00000
    352      -5.7813      1.00000
    353      -5.7712      1.00000
    354      -5.7650      1.00000
    355      -5.7365      1.00000
    356      -5.6635      1.00000
    357      -5.6520      1.00000
    358      -5.6433      1.00000
    359      -5.6303      1.00000
    360      -5.6289      1.00000
    361      -5.6092      1.00000
    362      -5.5822      1.00000
    363      -5.5245      1.00000
    364      -5.4850      1.00000
    365      -5.4751      1.00000
    366      -5.4625      1.00000
    367      -5.4614      1.00000
    368      -5.4445      1.00000
    369      -5.4407      1.00000
    370      -5.3795      1.00000
    371      -5.3721      1.00000
    372      -5.3085      1.00000
    373      -5.2887      1.00000
    374      -5.2793      1.00000
    375      -5.2677      1.00000
    376      -5.2615      1.00000
    377      -5.2440      1.00000
    378      -5.2266      1.00000
    379      -5.2132      1.00000
    380      -5.2021      1.00000
    381      -5.1977      1.00000
    382      -5.1505      1.00000
    383      -5.0998      1.00000
    384      -5.0877      1.00000
    385      -5.0723      1.00000
    386      -5.0658      1.00000
    387      -5.0447      1.00000
    388      -5.0290      1.00000
    389      -5.0246      1.00000
    390      -5.0104      1.00000
    391      -5.0039      1.00000
    392      -5.0001      1.00000
    393      -4.9807      1.00000
    394      -4.9554      1.00000
    395      -4.9164      1.00000
    396      -4.8967      1.00000
    397      -4.8822      1.00000
    398      -4.8640      1.00000
    399      -4.8570      1.00000
    400      -4.8444      1.00000
    401      -4.8419      1.00000
    402      -4.8344      1.00000
    403      -4.8059      1.00000
    404      -4.7998      1.00000
    405      -4.7603      1.00000
    406      -4.7298      1.00000
    407      -4.6990      1.00000
    408      -4.6712      1.00000
    409      -4.6608      1.00000
    410      -4.6509      1.00000
    411      -4.6354      1.00000
    412      -4.6309      1.00000
    413      -4.6096      1.00000
    414      -4.4923      1.00000
    415      -4.4594      1.00000
    416      -4.4324      1.00000
    417      -4.3993      1.00000
    418      -4.2229      1.00000
    419      -4.2214      1.00000
    420      -4.1347      1.00000
    421      -4.0735      1.00000
    422      -4.0661      1.00000
    423      -3.9671      1.00000
    424      -3.9501      1.00000
    425      -3.9448      1.00000
    426      -3.8837      1.00000
    427      -3.8348      1.00000
    428      -3.8037      1.00000
    429      -3.7649      1.00000
    430      -3.7253      1.00000
    431      -3.7103      1.00000
    432      -3.5742      1.00000
    433      -3.4885      1.00000
    434      -3.3767      1.00000
    435      -1.8293      0.00000
    436      -1.7708      0.00000
    437      -1.5135      0.00000
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    440      -1.2234      0.00000
    441      -1.1372      0.00000
    442      -0.6019      0.00000
    443      -0.5854      0.00000
    444      -0.4228      0.00000
    445      -0.4121      0.00000
    446      -0.3859      0.00000
    447      -0.3510      0.00000
    448      -0.3459      0.00000
    449      -0.3386      0.00000
    450      -0.3170      0.00000
    451      -0.1945      0.00000
    452      -0.1648      0.00000
    453      -0.1504      0.00000
    454      -0.1372      0.00000
    455      -0.1260      0.00000
    456      -0.1065      0.00000
    457      -0.0781      0.00000
    458      -0.0743      0.00000
    459       0.0296      0.00000
    460       0.0322      0.00000
    461       0.0640      0.00000
    462       0.0772      0.00000
    463       0.1035      0.00000
    464       0.1398      0.00000
    465       0.1958      0.00000
    466       0.2117      0.00000
    467       0.2838      0.00000
    468       0.3153      0.00000
    469       0.3420      0.00000
    470       0.4231      0.00000
    471       0.4296      0.00000
    472       0.4467      0.00000
    473       0.5834      0.00000
    474       0.5981      0.00000
    475       0.6176      0.00000
    476       0.6646      0.00000
    477       0.6824      0.00000
    478       0.6991      0.00000
    479       0.7878      0.00000
    480       0.8289      0.00000
    481       0.8996      0.00000
    482       0.9058      0.00000
    483       0.9517      0.00000
    484       1.0149      0.00000
    485       1.0309      0.00000
    486       1.0462      0.00000
    487       1.0619      0.00000
    488       1.0726      0.00000
    489       1.1971      0.00000
    490       1.2502      0.00000
    491       1.2602      0.00000
    492       1.2898      0.00000
    493       1.3013      0.00000
    494       1.3178      0.00000
    495       1.3561      0.00000
    496       1.3779      0.00000
    497       1.4969      0.00000
    498       1.5074      0.00000
    499       1.5685      0.00000
    500       1.6100      0.00000
    501       1.6178      0.00000
    502       1.6479      0.00000
    503       1.6536      0.00000
    504       1.6971      0.00000
    505       1.7111      0.00000
    506       1.7229      0.00000
    507       1.7423      0.00000
    508       1.7754      0.00000
    509       1.8287      0.00000
    510       1.9999      0.00000
    511       2.3208      0.00000
    512       2.3299      0.00000
    513       2.3329      0.00000
    514       2.3523      0.00000
    515       2.4121      0.00000
    516       2.4265      0.00000
    517       2.4524      0.00000
    518       2.5015      0.00000
    519       2.5178      0.00000
    520       2.5786      0.00000
    521       2.6781      0.00000
    522       2.7329      0.00000
    523       2.7651      0.00000
    524       2.7682      0.00000
    525       2.8371      0.00000
    526       2.8460      0.00000
    527       2.8712      0.00000
    528       2.8865      0.00000
    529       2.9204      0.00000
    530       2.9400      0.00000
    531       2.9845      0.00000
    532       3.0008      0.00000
    533       3.0113      0.00000
    534       3.0219      0.00000
    535       3.0332      0.00000
    536       3.0493      0.00000
    537       3.0633      0.00000
    538       3.0805      0.00000
    539       3.1016      0.00000
    540       3.1340      0.00000
    541       3.1470      0.00000
    542       3.1591      0.00000
    543       3.1769      0.00000
    544       3.1983      0.00000
    545       3.2150      0.00000
    546       3.2738      0.00000
    547       3.2904      0.00000
    548       3.3310      0.00000
    549       3.3495      0.00000
    550       3.3910      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
-31.834  -0.000  -0.000   5.715   0.000   0.000   0.002   0.008
 -0.000 -31.835   0.000   0.000   5.716  -0.000  -0.010  -0.033
 -0.000   0.000 -31.834   0.000  -0.000   5.715   0.002   0.006
  5.715   0.000   0.000   5.437  -0.000  -0.000  -0.000   0.001
  0.000   5.716  -0.000  -0.000   5.437   0.000   0.000  -0.003
  0.000  -0.000   5.715  -0.000   0.000   5.437  -0.000   0.001
  0.002  -0.010   0.002  -0.000   0.000  -0.000   1.412   7.134
  0.008  -0.033   0.006   0.001  -0.003   0.001   7.134  35.431
 pseudopotential strength for first ion, spin component:           2
-31.834  -0.000  -0.000   5.715   0.000   0.000   0.002   0.008
 -0.000 -31.835   0.000   0.000   5.716  -0.000  -0.010  -0.033
 -0.000   0.000 -31.834   0.000  -0.000   5.715   0.002   0.006
  5.715   0.000   0.000   5.437  -0.000  -0.000  -0.000   0.001
  0.000   5.716  -0.000  -0.000   5.437   0.000   0.000  -0.003
  0.000  -0.000   5.715  -0.000   0.000   5.437  -0.000   0.001
  0.002  -0.010   0.002  -0.000   0.000  -0.000   1.412   7.134
  0.008  -0.033   0.006   0.001  -0.003   0.001   7.134  35.431
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.008  -0.000   0.000  -0.009   0.003
 -0.000   2.000  -0.000  -0.000  -0.008  -0.000   0.039  -0.013
  0.000  -0.000   2.000   0.000  -0.000  -0.008  -0.007   0.002
 -0.008  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000
 -0.000  -0.008  -0.000  -0.000   0.001  -0.000   0.004   0.000
  0.000  -0.000  -0.008  -0.000  -0.000   0.001  -0.000  -0.000
 -0.009   0.039  -0.007  -0.001   0.004  -0.000   0.020  -0.000
  0.003  -0.013   0.002  -0.000   0.000  -0.000  -0.000   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        0.002   5.945   0.000   5.947
  2        0.002   5.945   0.000   5.948
  3        0.002   5.945   0.000   5.948
  4        0.142   0.146   0.052   0.340
  5        0.142   0.147   0.052   0.341
  6        0.142   0.149   0.053   0.344
  7        0.142   0.146   0.052   0.340
  8        0.142   0.147   0.052   0.341
  9        0.135   0.136   0.047   0.318
 10        0.143   0.149   0.053   0.345
 11        0.142   0.148   0.052   0.342
 12        0.142   0.148   0.053   0.343
 13        0.142   0.151   0.054   0.346
 14        0.141   0.150   0.054   0.345
 15        0.456   0.632   6.357   7.444
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.684
 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   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 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        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.636   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.869   1.772   0.000   2.641
 41        0.869   1.771   0.000   2.640
 42        0.869   1.771   0.000   2.640
 43        0.870   1.772   0.000   2.642
 44        0.870   1.770   0.000   2.640
 45        0.868   1.772   0.000   2.640
 46        0.869   1.772   0.000   2.641
 47        0.870   1.771   0.000   2.641
 48        0.866   1.765   0.000   2.631
 49        0.870   1.772   0.000   2.641
 50        0.869   1.772   0.000   2.641
 51        0.867   1.765   0.000   2.632
 52        0.870   1.771   0.000   2.641
 53        0.866   1.765   0.000   2.631
 54        0.866   1.765   0.000   2.631
 55        0.870   1.772   0.000   2.641
 56        0.869   1.772   0.000   2.641
 57        0.870   1.770   0.000   2.640
 58        0.869   1.771   0.000   2.640
 59        0.870   1.772   0.000   2.642
 60        0.870   1.770   0.000   2.640
 61        0.869   1.772   0.000   2.640
 62        0.869   1.772   0.000   2.641
 63        0.869   1.771   0.000   2.640
 64        0.873   1.762   0.000   2.634
 65        0.874   1.777   0.000   2.650
 66        0.874   1.773   0.000   2.647
 67        0.872   1.766   0.000   2.639
 68        0.872   1.768   0.000   2.640
 69        0.874   1.771   0.000   2.645
 70        0.874   1.775   0.000   2.648
 71        0.872   1.764   0.000   2.637
 72        0.872   1.762   0.000   2.634
 73        0.874   1.777   0.000   2.650
 74        0.874   1.773   0.000   2.647
 75        0.871   1.766   0.000   2.637
 76        0.874   1.774   0.000   2.648
 77        0.871   1.765   0.000   2.637
 78        0.871   1.769   0.000   2.640
 79        0.874   1.771   0.000   2.645
 80        0.874   1.768   0.000   2.642
 81        0.873   1.777   0.000   2.650
 82        0.874   1.773   0.000   2.647
 83        0.874   1.773   0.000   2.647
 84        0.874   1.775   0.000   2.648
 85        0.874   1.771   0.000   2.645
 86        0.874   1.775   0.000   2.649
 87        0.874   1.771   0.000   2.645
 88        0.859   1.779   0.000   2.638
 89        0.863   1.783   0.000   2.646
 90        0.862   1.783   0.000   2.645
 91        0.860   1.779   0.000   2.639
 92        0.860   1.777   0.000   2.637
 93        0.862   1.785   0.000   2.647
 94        0.862   1.785   0.000   2.647
 95        0.859   1.777   0.000   2.636
 96        0.859   1.780   0.000   2.639
 97        0.863   1.784   0.000   2.646
 98        0.862   1.784   0.000   2.645
 99        0.860   1.780   0.000   2.641
100        0.862   1.785   0.000   2.647
101        0.859   1.778   0.000   2.637
102        0.860   1.778   0.000   2.638
103        0.862   1.785   0.000   2.647
104        0.861   1.786   0.000   2.647
105        0.863   1.783   0.000   2.646
106        0.862   1.783   0.000   2.644
107        0.862   1.787   0.000   2.649
108        0.862   1.784   0.000   2.647
109        0.861   1.784   0.000   2.646
110        0.862   1.785   0.000   2.647
111        0.861   1.784   0.000   2.645
112        1.266   2.570   0.000   3.836
113        1.264   2.582   0.000   3.846
114        1.267   2.573   0.000   3.840
115        1.263   2.583   0.000   3.846
116        1.263   2.581   0.000   3.844
117        1.267   2.571   0.000   3.838
118        1.264   2.584   0.000   3.847
119        1.267   2.571   0.000   3.838
120        1.253   2.563   0.000   3.816
121        1.264   2.582   0.000   3.846
122        1.267   2.573   0.000   3.840
123        1.248   2.575   0.000   3.824
124        1.264   2.584   0.000   3.847
125        1.254   2.561   0.000   3.814
126        1.249   2.573   0.000   3.822
127        1.267   2.574   0.000   3.841
128        1.267   2.572   0.000   3.838
129        1.264   2.581   0.000   3.846
130        1.267   2.573   0.000   3.840
131        1.263   2.585   0.000   3.848
132        1.264   2.583   0.000   3.846
133        1.267   2.571   0.000   3.837
134        1.264   2.583   0.000   3.847
135        1.267   2.574   0.000   3.840
136        1.262   2.578   0.000   3.840
137        1.267   2.574   0.000   3.841
138        1.264   2.583   0.000   3.847
139        1.266   2.564   0.000   3.830
140        1.267   2.575   0.000   3.842
141        1.263   2.575   0.000   3.838
142        1.266   2.562   0.000   3.828
143        1.264   2.585   0.000   3.848
144        1.267   2.571   0.000   3.838
145        1.264   2.584   0.000   3.848
146        1.267   2.574   0.000   3.841
147        1.264   2.584   0.000   3.848
148        1.264   2.582   0.000   3.847
149        1.267   2.573   0.000   3.840
150        1.263   2.587   0.000   3.850
151        1.267   2.573   0.000   3.840
152        1.267   2.570   0.000   3.837
153        1.263   2.584   0.000   3.847
154        1.266   2.571   0.000   3.837
155        1.265   2.578   0.000   3.843
156        1.265   2.579   0.000   3.844
157        1.266   2.572   0.000   3.839
158        1.264   2.582   0.000   3.846
159        1.267   2.568   0.000   3.836
160        1.278   2.561   0.000   3.840
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.843
163        1.278   2.565   0.000   3.843
164        1.278   2.565   0.000   3.843
165        1.279   2.563   0.000   3.842
166        1.279   2.566   0.000   3.845
167        1.278   2.563   0.000   3.841
168        1.279   2.558   0.000   3.837
169        1.279   2.567   0.000   3.846
170        1.279   2.565   0.000   3.844
171        1.279   2.564   0.000   3.842
172        1.278   2.567   0.000   3.846
173        1.279   2.558   0.000   3.837
174        1.279   2.563   0.000   3.842
175        1.279   2.565   0.000   3.844
176        1.279   2.562   0.000   3.841
177        1.279   2.566   0.000   3.845
178        1.279   2.564   0.000   3.843
179        1.278   2.566   0.000   3.844
180        1.278   2.566   0.000   3.845
181        1.279   2.563   0.000   3.841
182        1.279   2.566   0.000   3.844
183        1.279   2.564   0.000   3.843
184        1.278   2.563   0.000   3.841
185        1.279   2.565   0.000   3.844
186        1.279   2.567   0.000   3.846
187        1.278   2.559   0.000   3.837
188        1.279   2.565   0.000   3.844
189        1.278   2.562   0.000   3.841
190        1.278   2.559   0.000   3.837
191        1.278   2.567   0.000   3.846
192        1.279   2.563   0.000   3.842
193        1.279   2.567   0.000   3.846
194        1.279   2.565   0.000   3.843
195        1.279   2.566   0.000   3.846
196        1.279   2.567   0.000   3.846
197        1.279   2.563   0.000   3.842
198        1.279   2.567   0.000   3.846
199        1.279   2.565   0.000   3.843
200        1.279   2.565   0.000   3.844
201        1.279   2.566   0.000   3.845
202        1.279   2.563   0.000   3.841
203        1.279   2.568   0.000   3.847
204        1.279   2.567   0.000   3.846
205        1.279   2.564   0.000   3.843
206        1.279   2.567   0.000   3.845
207        1.279   2.564   0.000   3.842
208        1.589   3.622   0.000   5.211
209        1.591   3.615   0.000   5.206
210        1.589   3.624   0.000   5.213
211        1.611   3.222   0.000   4.833
------------------------------------------------
tot      208.208 409.830   6.930 624.968
 


 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        0.002  -0.001   1.158   1.159
 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        0.001  -0.001   0.000   0.000
121       -0.000  -0.000   0.000  -0.000
122       -0.000  -0.000   0.000  -0.000
123       -0.001  -0.007   0.000  -0.008
124       -0.000  -0.000   0.000  -0.000
125        0.001   0.001   0.000   0.002
126       -0.001  -0.005   0.000  -0.006
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  -0.000   0.000  -0.000
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  -0.002   0.000  -0.002
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000  -0.002   0.000  -0.002
156       -0.000  -0.002   0.000  -0.002
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000  -0.002   0.000  -0.003
160       -0.000  -0.000   0.000  -0.000
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  -0.000   0.000  -0.000
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       -0.001  -0.001   0.000  -0.001
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.001  -0.001   0.000  -0.002
172       -0.000  -0.000   0.000  -0.000
173       -0.001  -0.001   0.000  -0.001
174       -0.001  -0.001   0.000  -0.002
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  -0.003   0.000  -0.003
201        0.000  -0.000   0.000  -0.000
202        0.000  -0.000   0.000  -0.000
203       -0.000  -0.003   0.000  -0.003
204       -0.000  -0.004   0.000  -0.004
205        0.000  -0.000   0.000  -0.000
206        0.000  -0.000   0.000  -0.000
207       -0.000  -0.003   0.000  -0.003
208       -0.000  -0.000   0.000  -0.000
209       -0.000  -0.003   0.000  -0.003
210       -0.000  -0.000   0.000  -0.000
211        0.008   0.668   0.000   0.675
------------------------------------------------
tot        0.004   0.629   1.158   1.791
 
    FORLOC:  cpu time    0.3605: real time    0.3605
    FORNL :  cpu time   18.2738: real time   20.8621
    STRESS:  cpu time   27.4199: real time   32.4166
    FORCOR:  cpu time    2.8406: real time    3.2920
    OFIELD:  cpu time    0.0020: real time    0.0020

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

         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)  -14.67767

 E6    (eV) :   -10.0033
 E8    (eV) :    -4.6744
 % E8        : 31.85
    FORVDW:  cpu time    1.6754: real time    1.8793

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   537.55170   537.55170   537.55170
  Ewald   19264.81571 16867.63328 14271.68969  -232.41070    83.24587    34.00800
  Hartree 31190.81590 28657.62625 26294.41140  -206.65648    65.93194    26.44449
  E(xc)   -3536.24781 -3536.12568 -3536.58742    -0.06049     0.10667     0.05103
  Local  -61301.43895-56348.49165-51417.02775   438.27049  -148.22670   -60.06603
  n-local -1264.82860 -1264.43278 -1261.56376     0.21016    -0.68657    -0.37084
  augment   176.10981   171.79080   175.51666    -0.15310     0.09995     0.02282
  Kinetic 14929.37345 14916.62201 14931.24564     0.66893    -0.43155     0.06384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.53152    -2.40451    -2.28325    -0.24861    -0.31617    -0.34460
  -------------------------------------------------------------------------------------
  Total      -6.38030    -0.23058    -7.04709    -0.37979    -0.27656    -0.19128
  in kB      -1.50956    -0.05456    -1.66732    -0.08986    -0.06543    -0.04526
  external pressure =       -1.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6771.75
      direct lattice vectors                 reciprocal lattice vectors
    18.910700000  0.000000000  0.000000000     0.052880115  0.000015874  0.000019940
    -0.005684463 18.935799147  0.000000000     0.000000000  0.052810024  0.000015306
    -0.007129203 -0.005481065 18.910797862     0.000000000  0.000000000  0.052879842

  length of vectors
    18.910700000 18.935800000 18.910800000     0.052880122  0.052810026  0.052879842


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.180E+01 -.116E+01 0.285E+03   0.129E+01 0.528E+00 -.282E+03   0.420E+00 0.516E+00 -.227E+01
   0.336E+03 -.344E+02 0.365E+01   -.333E+03 0.341E+02 -.424E+01   -.229E+01 0.236E+00 0.483E+00
   -.125E+01 0.294E+03 0.130E+01   0.707E+00 -.292E+03 -.186E+01   0.448E+00 -.233E+01 0.454E+00
   0.104E+03 0.177E+00 -.937E+01   -.103E+03 -.298E+00 0.982E+01   -.139E+01 0.143E+00 -.582E+00
   -.103E+03 0.561E+00 -.915E+01   0.102E+03 -.659E+00 0.950E+01   0.137E+01 0.116E+00 -.439E+00
   -.841E+01 -.116E+03 -.789E+00   0.875E+01 0.115E+03 0.705E+00   -.427E+00 0.157E+01 0.101E+00
   -.605E+00 -.846E+01 0.108E+03   0.501E+00 0.892E+01 -.107E+03   0.123E+00 -.586E+00 -.142E+01
   -.346E+00 -.806E+01 -.107E+03   0.270E+00 0.841E+01 0.106E+03   0.904E-01 -.430E+00 0.140E+01
   -.549E+00 0.107E+03 -.908E+01   0.428E+00 -.106E+03 0.958E+01   0.145E+00 -.147E+01 -.639E+00
   -.300E+00 -.104E+03 -.948E+01   0.221E+00 0.103E+03 0.982E+01   0.931E-01 0.137E+01 -.422E+00
   0.104E+03 -.589E+01 -.111E+01   -.103E+03 0.635E+01 0.987E+00   -.147E+01 -.601E+00 0.145E+00
   -.103E+03 -.572E+01 -.902E+00   0.101E+03 0.609E+01 0.811E+00   0.145E+01 -.462E+00 0.110E+00
   -.858E+01 -.171E+02 -.121E+03   0.888E+01 0.170E+02 0.119E+03   -.382E+00 0.311E-01 0.180E+01
   -.926E+01 -.172E+02 0.121E+03   0.965E+01 0.172E+02 -.120E+03   -.510E+00 0.135E-01 -.182E+01
   -.217E+02 0.197E+03 -.488E+01   0.224E+02 -.199E+03 0.481E+01   -.862E+00 0.358E+01 0.107E+00
   -.413E+02 0.499E+02 -.485E+02   0.461E+02 -.523E+02 0.511E+02   -.481E+01 0.245E+01 -.252E+01
   0.416E+02 -.474E+02 0.509E+02   -.464E+02 0.498E+02 -.534E+02   0.483E+01 -.245E+01 0.251E+01
   0.407E+02 -.493E+02 -.498E+02   -.455E+02 0.518E+02 0.522E+02   0.482E+01 -.248E+01 -.249E+01
   -.429E+02 0.469E+02 0.489E+02   0.477E+02 -.493E+02 -.514E+02   -.485E+01 0.239E+01 0.252E+01
   0.441E+02 0.469E+02 0.488E+02   -.490E+02 -.493E+02 -.513E+02   0.488E+01 0.240E+01 0.249E+01
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   -.398E+03 -.525E+02 0.278E+02   0.429E+03 0.720E+02 -.379E+02   -.315E+02 -.195E+02 0.101E+02
   0.112E+03 0.420E+03 0.261E+02   -.123E+03 -.455E+03 -.871E+01   0.105E+02 0.342E+02 -.174E+02
   -.549E+02 -.393E+03 0.614E+02   0.663E+02 0.425E+03 -.809E+02   -.114E+02 -.313E+02 0.195E+02
   0.444E+02 -.411E+03 0.482E+02   -.553E+02 0.443E+03 -.674E+02   0.109E+02 -.315E+02 0.192E+02
   -.140E+03 0.391E+03 0.960E+01   0.152E+03 -.425E+03 0.827E+01   -.119E+02 0.337E+02 -.179E+02
   -.586E+02 -.390E+03 -.607E+02   0.701E+02 0.421E+03 0.800E+02   -.115E+02 -.312E+02 -.194E+02
   0.118E+03 0.411E+03 -.160E+02   -.129E+03 -.445E+03 -.206E+01   0.110E+02 0.336E+02 0.181E+02
   -.138E+03 0.390E+03 -.539E+01   0.150E+03 -.424E+03 -.129E+02   -.120E+02 0.334E+02 0.183E+02
   0.406E+02 -.416E+03 -.425E+02   -.510E+02 0.448E+03 0.611E+02   0.104E+02 -.320E+02 -.186E+02
   -.550E+02 0.429E+02 0.410E+03   0.741E+02 -.537E+02 -.442E+03   -.192E+02 0.108E+02 0.315E+02
   0.746E+02 -.505E+02 -.385E+03   -.942E+02 0.625E+02 0.416E+03   0.196E+02 -.120E+02 -.310E+02
   0.558E+02 0.383E+02 -.404E+03   -.752E+02 -.491E+02 0.435E+03   0.194E+02 0.108E+02 -.314E+02
   -.738E+02 -.590E+02 0.389E+03   0.928E+02 0.707E+02 -.420E+03   -.190E+02 -.117E+02 0.314E+02
   -.741E+02 -.550E+02 -.382E+03   0.936E+02 0.672E+02 0.412E+03   -.196E+02 -.122E+02 -.307E+02
   0.608E+02 0.468E+02 0.404E+03   -.803E+02 -.579E+02 -.436E+03   0.196E+02 0.111E+02 0.312E+02
   0.741E+02 -.533E+02 0.393E+03   -.931E+02 0.648E+02 -.424E+03   0.190E+02 -.115E+02 0.316E+02
   -.499E+02 0.353E+02 -.408E+03   0.688E+02 -.456E+02 0.440E+03   -.189E+02 0.103E+02 -.319E+02
   -.718E+02 0.378E+03 -.543E+02   0.907E+02 -.409E+03 0.662E+02   -.189E+02 0.313E+02 -.119E+02
   0.583E+02 -.398E+03 0.378E+02   -.781E+02 0.430E+03 -.488E+02   0.197E+02 -.312E+02 0.110E+02
   0.720E+02 -.380E+03 -.486E+02   -.918E+02 0.411E+03 0.600E+02   0.198E+02 -.311E+02 -.114E+02
   -.581E+02 0.400E+03 0.405E+02   0.773E+02 -.431E+03 -.522E+02   -.192E+02 0.310E+02 0.117E+02
   -.539E+02 -.402E+03 0.354E+02   0.733E+02 0.434E+03 -.459E+02   -.194E+02 -.315E+02 0.106E+02
   0.732E+02 0.381E+03 -.498E+02   -.920E+02 -.413E+03 0.616E+02   0.188E+02 0.315E+02 -.118E+02
   0.642E+02 0.394E+03 0.449E+02   -.837E+02 -.424E+03 -.570E+02   0.195E+02 0.307E+02 0.121E+02
   -.726E+02 -.375E+03 -.539E+02   0.925E+02 0.406E+03 0.655E+02   -.199E+02 -.308E+02 -.116E+02
   0.390E+03 0.548E+02 0.612E+02   -.420E+03 -.667E+02 -.812E+02   0.305E+02 0.118E+02 0.201E+02
   -.363E+03 -.444E+02 -.634E+02   0.394E+03 0.557E+02 0.834E+02   -.309E+02 -.113E+02 -.200E+02
   -.397E+03 0.417E+02 -.503E+02   0.428E+03 -.526E+02 0.695E+02   -.315E+02 0.109E+02 -.192E+02
   0.372E+03 -.408E+02 0.622E+02   -.404E+03 0.517E+02 -.818E+02   0.316E+02 -.109E+02 0.196E+02
   -.367E+03 -.398E+02 0.631E+02   0.398E+03 0.510E+02 -.830E+02   -.311E+02 -.112E+02 0.200E+02
   0.401E+03 0.462E+02 -.514E+02   -.432E+03 -.573E+02 0.707E+02   0.314E+02 0.111E+02 -.193E+02
   0.367E+03 -.476E+02 -.628E+02   -.399E+03 0.586E+02 0.824E+02   0.313E+02 -.110E+02 -.196E+02
   -.389E+03 0.476E+02 0.576E+02   0.420E+03 -.592E+02 -.775E+02   -.308E+02 0.116E+02 0.199E+02
   0.824E+02 -.815E+02 -.422E+03   -.943E+02 0.103E+03 0.451E+03   0.119E+02 -.210E+02 -.296E+02
   -.614E+02 0.597E+02 0.398E+03   0.727E+02 -.791E+02 -.429E+03   -.113E+02 0.195E+02 0.314E+02
   0.585E+02 0.527E+02 0.408E+03   -.701E+02 -.728E+02 -.438E+03   0.116E+02 0.201E+02 0.307E+02
   -.944E+02 -.935E+02 -.405E+03   0.106E+03 0.114E+03 0.435E+03   -.118E+02 -.207E+02 -.299E+02
   -.103E+03 -.970E+02 0.408E+03   0.114E+03 0.118E+03 -.438E+03   -.118E+02 -.206E+02 0.300E+02
   0.512E+02 0.490E+02 -.406E+03   -.626E+02 -.691E+02 0.437E+03   0.115E+02 0.201E+02 -.308E+02
   -.581E+02 0.588E+02 -.391E+03   0.698E+02 -.788E+02 0.422E+03   -.117E+02 0.199E+02 -.309E+02
   0.882E+02 -.839E+02 0.426E+03   -.100E+03 0.105E+03 -.455E+03   0.122E+02 -.210E+02 0.294E+02
   0.110E+01 0.914E+01 -.682E+02   -.113E+01 -.912E+01 0.685E+02   0.254E-01 -.315E-01 -.490E+00
   -.572E+02 -.123E+03 0.736E+00   0.575E+02 0.123E+03 -.750E+00   -.423E+00 -.424E+00 0.601E-02
   0.674E+00 -.602E+02 0.923E+00   -.700E+00 0.606E+02 -.946E+00   0.195E-01 -.498E+00 0.165E-01
   -.400E+01 0.713E+03 -.635E+01   0.372E+01 -.740E+03 0.650E+01   0.283E+00 0.266E+02 -.150E+00
 -----------------------------------------------------------------------------------------------
   0.109E+02 -.253E+02 0.110E+02   -.167E-12 0.227E-12 -.346E-13   -.108E+02 0.253E+02 -.110E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.74829     18.74686      5.77127         0.001266     -0.006872     -0.005100
      5.72491     18.77778     18.78707         0.000946      0.010080     -0.001249
     18.75261      5.76346     18.76151        -0.000159     -0.004663      0.000487
     16.31772     18.92282      9.53921         0.000994     -0.001321     -0.000265
      2.56424     18.92116      9.52869         0.000678     -0.000335     -0.000715
      9.49582      2.59518      0.03771         0.001369      0.000178      0.000138
     -0.00092      9.53554     16.36985        -0.000275      0.000863     -0.000462
      0.00558      9.52839      2.60040        -0.000356      0.000145      0.000864
     18.89858     16.35512      9.54837         0.000470     -0.000879     -0.000856
      0.00078      2.54400      9.52885        -0.000134      0.000689     -0.000780
     16.34908      9.52002      0.03357        -0.000346     -0.000570      0.000121
      2.56538      9.50904      0.03521        -0.000193     -0.000049      0.000327
      9.50029      0.01699      2.52220         0.000177      0.003275      0.001448
      9.50560      0.01196     16.45668         0.000115      0.003207     -0.001906
      9.49557     16.16420      0.03273        -0.001826      0.016451     -0.000755
     16.82385     13.87993      5.10937         0.004991      0.000793     -0.001281
      2.03905      5.10036     13.85037        -0.004306     -0.004371      0.003478
      1.96927      5.03633      5.07029        -0.004234     -0.005271     -0.003870
     16.77285     13.83600     13.83706         0.005613      0.002336      0.003624
      2.12188     13.84828     13.85566        -0.004700      0.000623      0.002565
     16.95451      5.04224      5.07489         0.002959     -0.002878     -0.002125
     16.86603      5.11834     13.83541         0.001805     -0.002337      0.001890
      2.06147     13.90799      5.07507        -0.004538      0.000469     -0.002132
      5.16418     16.90701     13.92387        -0.006272      0.002949      0.001636
     13.85989      2.03199      5.10125         0.001599     -0.002961     -0.003414
      5.02101      1.98441      5.06120        -0.002337     -0.005082     -0.005172
     13.74225     16.90628     13.93726         0.004653      0.002341      0.002046
     13.79646      2.08896     13.83036         0.001134     -0.003057      0.003202
      5.08928     16.98711      4.99356        -0.005205      0.003515     -0.001400
     13.78769     16.95191      5.01239         0.002088      0.002657      0.000144
      5.08380      2.04743     13.86670        -0.002263     -0.004281      0.003965
     13.81201      5.12967     16.88910         0.001551     -0.002794      0.001056
      5.09487     13.85945      2.01262        -0.002600      0.003649     -0.002665
      5.01840      5.04224      2.01542        -0.002672     -0.003528     -0.003422
     13.78091     13.80642     16.94239         0.005046      0.004731      0.003819
     13.81486     13.83969      2.02144         0.003914      0.003338     -0.001805
      5.04839      5.07318     16.94617        -0.002671     -0.004056      0.002769
      5.13778     13.80871     16.93708        -0.002317      0.004083      0.002674
     13.86636      5.08587      2.05764         0.001471     -0.002015     -0.003907
     15.94338     14.32417      4.64665         0.002768      0.001528     -0.002221
      2.92165      4.65191     14.30537        -0.004048     -0.005647      0.003940
      2.85225      4.58610      4.61738        -0.004313     -0.006236     -0.005699
     15.88791     14.27375     14.29699         0.004568      0.004359      0.005309
      3.00969     14.28612     14.31033        -0.003306      0.002140      0.002952
     16.05816      4.60598      4.63493         0.002214     -0.002827     -0.003062
     15.97151      4.68174     14.27828         0.001439     -0.002025      0.002288
      2.94212     14.35523      4.61526        -0.003934      0.003040     -0.003006
      4.71704     16.01014     14.35225        -0.003437      0.002605      0.002441
     14.31444      2.91437      4.65211         0.003449     -0.003526     -0.003436
      4.56993      2.86857      4.61173        -0.004143     -0.005428     -0.005344
     14.18392     16.00125     14.35355         0.004141      0.002959      0.002838
     14.24102      2.97964     14.27267         0.002259     -0.002052      0.002332
      4.64196     16.08963      4.56629        -0.002908      0.001963     -0.002851
     14.23620     16.05202      4.59193         0.002193      0.000403     -0.000822
      4.63564      2.93357     14.31482        -0.004162     -0.004483      0.003660
     14.25298      4.68790     15.99620         0.002829     -0.001988      0.002118
      4.64876     14.32793      2.88970        -0.002832      0.003052     -0.002639
      4.56824      4.58915      2.89829        -0.004021     -0.004227     -0.004570
     14.20574     14.25761     16.04636         0.003131      0.004505      0.003655
     14.24835     14.29860      2.90965         0.003120      0.002910     -0.002752
      4.61286      4.63367     16.04930        -0.002358     -0.003790      0.002798
      4.70345     14.26695     16.04892        -0.002358      0.004389      0.002274
     14.31839      4.63293      2.93940         0.002436     -0.003064     -0.002582
     15.98751     16.08652      6.38328         0.002047      0.000155     -0.001321
      2.90804      2.90943     12.53849        -0.002845     -0.003117      0.002997
      2.82604      2.83028      6.37361        -0.004127     -0.005446     -0.005544
     15.93518     16.03570     12.56395         0.004847      0.002676      0.004797
      2.96222     16.03900     12.56482        -0.003396      0.001888      0.003476
     16.08077      2.84755      6.38838         0.002077     -0.004996     -0.002747
     15.99652      2.92718     12.52491         0.001515     -0.001923      0.001158
      2.88406     16.11658      6.35344        -0.003315      0.001560     -0.003395
      6.45123     16.02022     16.15002        -0.002997      0.005258      0.000065
     12.53465      2.90850      2.92681         0.002149     -0.002155     -0.002143
      6.33279      2.84398      2.86611        -0.003420     -0.003325     -0.003928
     12.46437     16.01141     16.16355         0.002742      0.005583      0.000047
     12.49383      2.94018     16.03078         0.002497     -0.001943      0.002683
      6.40244     16.07657      2.79180        -0.004012      0.006329     -0.000703
     12.49281     16.04248      2.80375         0.001460      0.005032      0.001845
      6.36286      2.87470     16.09296        -0.003006     -0.002563      0.001994
     16.02493      6.42150     16.04651         0.002474     -0.002110      0.000993
      2.91250     12.55726      2.90803        -0.002310      0.001876     -0.002038
      2.82383      6.35285      2.87216        -0.003466     -0.004403     -0.003527
     15.96889     12.51745     16.04341         0.004025      0.004925      0.004252
     15.99663     12.54063      2.92506         0.001769      0.002144     -0.001892
      2.85829      6.38681     16.07956        -0.004004     -0.003757      0.002370
      2.94543     12.51880     16.04779        -0.002093      0.002959      0.003408
     16.08927      6.36858      2.88608         0.003039     -0.003178     -0.001638
     15.37293     15.48361      5.19222         0.002662      0.002361     -0.003770
      3.50099      3.51220     13.73075        -0.003144     -0.003174      0.004575
      3.42476      3.43873      5.18501        -0.003006     -0.004126     -0.004429
     15.31495     15.42925     13.74785         0.003389      0.001603      0.004392
      3.58105     15.43934     13.75376        -0.002694      0.001569      0.004886
     15.47534      3.46733      5.20936         0.001335     -0.002755     -0.003238
     15.38963      3.54418     13.70275         0.001940     -0.003315      0.002964
      3.50336     15.51879      5.16168        -0.002569      0.001828     -0.004698
      5.27618     15.42351     15.50219        -0.003971      0.003786      0.003108
     13.73545      3.49677      3.51699         0.003680     -0.002215     -0.002351
      5.14077      3.44290      3.46757        -0.004103     -0.003840     -0.003409
     13.62999     15.41386     15.50448         0.003423      0.003755      0.002834
     13.67302      3.55017     15.41918         0.003882     -0.002384      0.001763
      5.21347     15.49284      3.42724        -0.003566      0.004543     -0.003742
     13.67370     15.45747      3.44839         0.002603      0.002947     -0.001549
      5.18985      3.49265     15.47416        -0.004486     -0.003136      0.003844
     15.40364      5.25070     15.42661         0.001632     -0.002880      0.001179
      3.51205     13.76069      3.48196        -0.000453      0.004101     -0.002415
      3.42319      5.15979      3.47228        -0.003581     -0.004891     -0.002584
     15.33787     13.69219     15.44573         0.004418      0.004350      0.002254
     15.38360     13.73386      3.50637         0.001866      0.004338     -0.002031
      3.47592      5.21044     15.46554        -0.004069     -0.005153      0.003496
      3.56697     13.70173     15.45480        -0.002134      0.004316      0.001692
     15.47936      5.18650      3.49726         0.003518     -0.003825     -0.001286
     16.37334     17.38568      8.02509         0.000159     -0.002284      0.000278
      2.54777      1.58119     10.92934         0.000046     -0.000680      0.000472
      2.47432      1.50982      7.99779        -0.000520     -0.001782     -0.001037
     16.34818     17.35676     10.95580         0.003405      0.000960      0.002938
      2.55362     17.35159     10.94956        -0.000935      0.000956      0.001063
     16.44420      1.50790      7.99742         0.001557     -0.002677     -0.001400
     16.36491      1.58940     10.92467         0.000699     -0.000880      0.000363
      2.50549     17.39653      8.00834         0.002067     -0.001290      0.000651
      8.07748     16.34320     17.47312         0.000631     -0.001734      0.003058
     10.90522      2.56162      1.62133         0.000486     -0.001392      0.000776
      7.97196      2.50107      1.56339        -0.001476     -0.001536     -0.001253
     10.87105     16.34090     17.51048        -0.000461      0.002290      0.003872
     10.90145      2.55638     17.37339         0.001266     -0.001517     -0.000225
      8.05116     16.37604      1.49204        -0.000315     -0.001131     -0.005154
     10.87700     16.35234      1.47966         0.000463      0.002688     -0.004840
      7.97905      2.50670     17.41882         0.000458     -0.000381     -0.000330
     17.36852      8.02235     16.43969        -0.000003      0.000709     -0.000919
      1.59573     10.93331      2.57452         0.000072     -0.000151     -0.000018
      1.52798      7.99696      2.52285        -0.000409     -0.000598     -0.000165
     17.33346     10.94023     16.41857         0.000694      0.000757      0.001582
     17.33604     10.93722      2.57437        -0.000019      0.000352     -0.000279
      1.52059      7.99254     16.46476        -0.000903     -0.000676      0.000770
      1.60185     10.92099     16.40515         0.000579     -0.000333      0.000510
     17.39254      8.00667      2.52895         0.000163     -0.000464      0.000854
     17.29402     16.39398     10.96894         0.002980      0.000429      0.001481
      1.51940      2.46092      8.00373        -0.000300     -0.001746     -0.001008
      1.58900      2.52920     10.92754        -0.000182     -0.000692      0.000281
     17.33037     16.43273      8.00464         0.000632     -0.001864      0.000194
     17.39084      2.46757      8.01474        -0.000191     -0.000940      0.000231
      1.61516     16.38097     10.95744         0.000035      0.000168     -0.001180
      1.54101     16.45239      7.97508         0.000022      0.001245      0.000140
     17.33623      2.52422     10.93494         0.000750     -0.000796      0.001241
     16.46469      7.97866      1.55101         0.001360     -0.001653     -0.000326
      2.54024     10.91800     17.37361         0.000589     -0.000035      0.000532
      2.48066      7.99652     17.41188        -0.000437     -0.000957      0.000234
     16.37544     10.91059      1.62811        -0.000615      0.000147      0.000095
      2.54776     10.91851      1.61916         0.000712     -0.000123      0.000351
     16.41699      8.01660     17.39630         0.000443      0.000030     -0.000380
     16.38719     10.92710     17.37852         0.000602      0.000948      0.001432
      2.46968      7.98179      1.55840        -0.000836     -0.001160     -0.000394
      8.02867     17.38946      2.38759        -0.001870      0.002689      0.002475
     10.89750      1.60356     16.41863         0.001674     -0.000646     -0.000568
      7.95581      1.52613     16.49244         0.001574      0.001308     -0.002046
     10.87774     17.35759      2.38644        -0.000268      0.001921      0.005705
     10.87270     17.34887     16.60649        -0.000058      0.001670     -0.005666
      7.96146      1.53251      2.50194         0.000728      0.001297      0.001550
     10.91036      1.59926      2.56671         0.001400     -0.000655      0.001289
      8.04087     17.37023     16.59275        -0.001562      0.002411     -0.003714
     15.52800     17.19202      7.01872         0.002702     -0.001304     -0.000586
      3.38451      1.79919     11.93016        -0.001891     -0.003437      0.003249
      3.30103      1.71750      6.98168        -0.002122     -0.003902     -0.003505
     15.48965     17.15223     11.94299         0.005790      0.002825      0.005198
      3.40464     17.15718     11.94534        -0.003921      0.002218      0.003770
     15.61604      1.72181      6.98203         0.004035     -0.003898     -0.002397
     15.51553      1.82143     11.91137         0.001584     -0.001719      0.001474
      3.35159     17.20910      7.00311        -0.000913     -0.000634     -0.001519
      7.09477     15.49370     17.22372         0.003153      0.007955      0.003632
     11.91343      3.39162      1.82711         0.001667     -0.002790     -0.001732
      6.95842      3.33019      1.76829        -0.003561     -0.004846     -0.003702
     11.85213     15.49859     17.25880         0.002010      0.007974      0.003852
     11.89250      3.40316     17.15070         0.001746     -0.003341      0.001522
      7.04266     15.54937      1.71719         0.003402      0.008442     -0.004588
     11.87329     15.52337      1.71627         0.002427      0.009169     -0.004405
      6.98955      3.35839     17.19188        -0.001820     -0.002850      0.001722
     17.14689      7.02843     15.58781         0.000944      0.000092      0.000241
      1.80427     11.95166      3.39239        -0.001905      0.001675     -0.003117
      1.72638      6.98275      3.35388        -0.002285     -0.002547     -0.001536
     17.09214     11.92796     15.57183         0.002903      0.002834      0.003223
     17.11896     11.95054      3.39712         0.002418      0.002164     -0.001826
      1.73332      6.98789     15.62303        -0.002695     -0.001857      0.002649
      1.83543     11.91491     15.56434        -0.001560      0.002457      0.002269
     17.18105      7.00590      3.37273         0.000760     -0.001165      0.000338
     17.05531     15.55749     11.96700         0.004833      0.001071      0.003524
      1.71591      3.29588      6.99253        -0.002103     -0.003705     -0.002898
      1.79431      3.37125     11.92635        -0.002683     -0.003347      0.002717
     17.11240     15.61363      6.98094         0.001782     -0.000718     -0.001980
     17.18733      3.31371      7.01436         0.000057     -0.000602     -0.000935
      1.85155     15.54969     11.96014        -0.002167      0.000585      0.000456
      1.75454     15.64453      6.94126        -0.003524      0.003699     -0.002119
     17.12633      3.37181     11.92878         0.001565     -0.002027      0.002384
     15.64186      6.95574      1.75021         0.002773     -0.003083     -0.001707
      3.39096     11.90993     17.17039        -0.002458      0.002129      0.001844
      3.32538      6.99801     17.19448        -0.002110     -0.003254      0.001087
     15.52729     11.90469      1.82756         0.001633      0.002273     -0.001092
      3.38210     11.92654      1.80801        -0.001702      0.002468     -0.001491
     15.56943      7.01994     17.17413         0.001070     -0.001630      0.000773
     15.52336     11.90496     17.16445         0.003078      0.003285      0.002640
      3.28878      6.95700      1.75320        -0.003071     -0.002954     -0.002358
      6.99750     17.22095      3.20440        -0.002098      0.002943      0.000973
     11.88553      1.82396     15.56774         0.002839     -0.001906      0.000374
      6.94646      1.73325     15.65504         0.000422     -0.000113     -0.000866
     11.88657     17.17791      3.22053        -0.002892     -0.001024      0.004652
     11.86753     17.15696     15.75900        -0.002045     -0.000772     -0.003624
      6.93980      1.72431      3.32569         0.000062      0.000428      0.000617
     11.92243      1.79683      3.39474         0.002994     -0.001874     -0.000657
      7.02120     17.18708     15.76208        -0.003326      0.002991     -0.001037
     -0.00511     18.90864      9.52840         0.000338     -0.001565     -0.001265
      9.47092      0.04996      0.03816         0.001271      0.005155     -0.000323
      0.00979      9.51570      0.03630        -0.000039     -0.002154      0.000682
      9.46796     14.54028      0.04474         0.001367      0.001101     -0.001406
 -----------------------------------------------------------------------------------
    total drift:                                0.003653      0.008706      0.000092


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1588.97398480 eV

  energy  without entropy=    -1588.97398480  energy(sigma->0) =    -1588.97398480
 


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


    POTLOK:  cpu time    2.2429: real time    2.5685


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


 stress matrix after NEB project (eV)
     -6.38030     -0.37979     -0.19128
     -0.37979     -0.23058     -0.27656
     -0.19128     -0.27656     -7.04709
  FORCES: max atom, RMS     0.016569    0.004979
  FORCE total and by dimension    0.072318    0.016451
  Stress total and by dimension    9.536119    7.047094
 writing wavefunctions
     LOOP+:  cpu time  198.3971: real time  227.0303
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   5.945   0.000   5.947
  2        0.002   5.945   0.000   5.948
  3        0.002   5.945   0.000   5.948
  4        0.142   0.146   0.052   0.340
  5        0.142   0.147   0.052   0.341
  6        0.142   0.149   0.053   0.344
  7        0.142   0.146   0.052   0.340
  8        0.142   0.147   0.052   0.341
  9        0.135   0.136   0.047   0.318
 10        0.143   0.149   0.053   0.345
 11        0.142   0.148   0.052   0.342
 12        0.142   0.148   0.053   0.343
 13        0.142   0.151   0.054   0.346
 14        0.141   0.150   0.054   0.345
 15        0.456   0.632   6.357   7.444
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.684
 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   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 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        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.636   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.869   1.772   0.000   2.641
 41        0.869   1.771   0.000   2.640
 42        0.869   1.771   0.000   2.640
 43        0.870   1.772   0.000   2.642
 44        0.870   1.770   0.000   2.640
 45        0.868   1.772   0.000   2.640
 46        0.869   1.772   0.000   2.641
 47        0.870   1.771   0.000   2.641
 48        0.866   1.765   0.000   2.631
 49        0.870   1.772   0.000   2.641
 50        0.869   1.772   0.000   2.641
 51        0.867   1.765   0.000   2.632
 52        0.870   1.771   0.000   2.641
 53        0.866   1.765   0.000   2.631
 54        0.866   1.765   0.000   2.631
 55        0.870   1.772   0.000   2.641
 56        0.869   1.772   0.000   2.641
 57        0.870   1.770   0.000   2.640
 58        0.869   1.771   0.000   2.640
 59        0.870   1.772   0.000   2.642
 60        0.870   1.770   0.000   2.640
 61        0.869   1.772   0.000   2.640
 62        0.869   1.772   0.000   2.641
 63        0.869   1.771   0.000   2.640
 64        0.873   1.762   0.000   2.634
 65        0.874   1.777   0.000   2.650
 66        0.874   1.773   0.000   2.647
 67        0.872   1.766   0.000   2.639
 68        0.872   1.768   0.000   2.640
 69        0.874   1.771   0.000   2.645
 70        0.874   1.775   0.000   2.648
 71        0.872   1.764   0.000   2.637
 72        0.872   1.762   0.000   2.634
 73        0.874   1.777   0.000   2.650
 74        0.874   1.773   0.000   2.647
 75        0.871   1.766   0.000   2.637
 76        0.874   1.774   0.000   2.648
 77        0.871   1.765   0.000   2.637
 78        0.871   1.769   0.000   2.640
 79        0.874   1.771   0.000   2.645
 80        0.874   1.768   0.000   2.642
 81        0.873   1.777   0.000   2.650
 82        0.874   1.773   0.000   2.647
 83        0.874   1.773   0.000   2.647
 84        0.874   1.775   0.000   2.648
 85        0.874   1.771   0.000   2.645
 86        0.874   1.775   0.000   2.649
 87        0.874   1.771   0.000   2.645
 88        0.859   1.779   0.000   2.638
 89        0.863   1.783   0.000   2.646
 90        0.862   1.783   0.000   2.645
 91        0.860   1.779   0.000   2.639
 92        0.860   1.777   0.000   2.637
 93        0.862   1.785   0.000   2.647
 94        0.862   1.785   0.000   2.647
 95        0.859   1.777   0.000   2.636
 96        0.859   1.780   0.000   2.639
 97        0.863   1.784   0.000   2.646
 98        0.862   1.784   0.000   2.645
 99        0.860   1.780   0.000   2.641
100        0.862   1.785   0.000   2.647
101        0.859   1.778   0.000   2.637
102        0.860   1.778   0.000   2.638
103        0.862   1.785   0.000   2.647
104        0.861   1.786   0.000   2.647
105        0.863   1.783   0.000   2.646
106        0.862   1.783   0.000   2.644
107        0.862   1.787   0.000   2.649
108        0.862   1.784   0.000   2.647
109        0.861   1.784   0.000   2.646
110        0.862   1.785   0.000   2.647
111        0.861   1.784   0.000   2.645
112        1.266   2.570   0.000   3.836
113        1.264   2.582   0.000   3.846
114        1.267   2.573   0.000   3.840
115        1.263   2.583   0.000   3.846
116        1.263   2.581   0.000   3.844
117        1.267   2.571   0.000   3.838
118        1.264   2.584   0.000   3.847
119        1.267   2.571   0.000   3.838
120        1.253   2.563   0.000   3.816
121        1.264   2.582   0.000   3.846
122        1.267   2.573   0.000   3.840
123        1.248   2.575   0.000   3.824
124        1.264   2.584   0.000   3.847
125        1.254   2.561   0.000   3.814
126        1.249   2.573   0.000   3.822
127        1.267   2.574   0.000   3.841
128        1.267   2.572   0.000   3.838
129        1.264   2.581   0.000   3.846
130        1.267   2.573   0.000   3.840
131        1.263   2.585   0.000   3.848
132        1.264   2.583   0.000   3.846
133        1.267   2.571   0.000   3.837
134        1.264   2.583   0.000   3.847
135        1.267   2.574   0.000   3.840
136        1.262   2.578   0.000   3.840
137        1.267   2.574   0.000   3.841
138        1.264   2.583   0.000   3.847
139        1.266   2.564   0.000   3.830
140        1.267   2.575   0.000   3.842
141        1.263   2.575   0.000   3.838
142        1.266   2.562   0.000   3.828
143        1.264   2.585   0.000   3.848
144        1.267   2.571   0.000   3.838
145        1.264   2.584   0.000   3.848
146        1.267   2.574   0.000   3.841
147        1.264   2.584   0.000   3.848
148        1.264   2.582   0.000   3.847
149        1.267   2.573   0.000   3.840
150        1.263   2.587   0.000   3.850
151        1.267   2.573   0.000   3.840
152        1.267   2.570   0.000   3.837
153        1.263   2.584   0.000   3.847
154        1.266   2.571   0.000   3.837
155        1.265   2.578   0.000   3.843
156        1.265   2.579   0.000   3.844
157        1.266   2.572   0.000   3.839
158        1.264   2.582   0.000   3.846
159        1.267   2.568   0.000   3.836
160        1.278   2.561   0.000   3.840
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.843
163        1.278   2.565   0.000   3.843
164        1.278   2.565   0.000   3.843
165        1.279   2.563   0.000   3.842
166        1.279   2.566   0.000   3.845
167        1.278   2.563   0.000   3.841
168        1.279   2.558   0.000   3.837
169        1.279   2.567   0.000   3.846
170        1.279   2.565   0.000   3.844
171        1.279   2.564   0.000   3.842
172        1.278   2.567   0.000   3.846
173        1.279   2.558   0.000   3.837
174        1.279   2.563   0.000   3.842
175        1.279   2.565   0.000   3.844
176        1.279   2.562   0.000   3.841
177        1.279   2.566   0.000   3.845
178        1.279   2.564   0.000   3.843
179        1.278   2.566   0.000   3.844
180        1.278   2.566   0.000   3.845
181        1.279   2.563   0.000   3.841
182        1.279   2.566   0.000   3.844
183        1.279   2.564   0.000   3.843
184        1.278   2.563   0.000   3.841
185        1.279   2.565   0.000   3.844
186        1.279   2.567   0.000   3.846
187        1.278   2.559   0.000   3.837
188        1.279   2.565   0.000   3.844
189        1.278   2.562   0.000   3.841
190        1.278   2.559   0.000   3.837
191        1.278   2.567   0.000   3.846
192        1.279   2.563   0.000   3.842
193        1.279   2.567   0.000   3.846
194        1.279   2.565   0.000   3.843
195        1.279   2.566   0.000   3.846
196        1.279   2.567   0.000   3.846
197        1.279   2.563   0.000   3.842
198        1.279   2.567   0.000   3.846
199        1.279   2.565   0.000   3.843
200        1.279   2.565   0.000   3.844
201        1.279   2.566   0.000   3.845
202        1.279   2.563   0.000   3.841
203        1.279   2.568   0.000   3.847
204        1.279   2.567   0.000   3.846
205        1.279   2.564   0.000   3.843
206        1.279   2.567   0.000   3.845
207        1.279   2.564   0.000   3.842
208        1.589   3.622   0.000   5.211
209        1.591   3.615   0.000   5.206
210        1.589   3.624   0.000   5.213
211        1.611   3.222   0.000   4.833
------------------------------------------------
tot      208.208 409.830   6.930 624.968
 


 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        0.002  -0.001   1.158   1.159
 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        0.001  -0.001   0.000   0.000
121       -0.000  -0.000   0.000  -0.000
122       -0.000  -0.000   0.000  -0.000
123       -0.001  -0.007   0.000  -0.008
124       -0.000  -0.000   0.000  -0.000
125        0.001   0.001   0.000   0.002
126       -0.001  -0.005   0.000  -0.006
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  -0.000   0.000  -0.000
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  -0.002   0.000  -0.002
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000  -0.002   0.000  -0.002
156       -0.000  -0.002   0.000  -0.002
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000  -0.002   0.000  -0.003
160       -0.000  -0.000   0.000  -0.000
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  -0.000   0.000  -0.000
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       -0.001  -0.001   0.000  -0.001
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.001  -0.001   0.000  -0.002
172       -0.000  -0.000   0.000  -0.000
173       -0.001  -0.001   0.000  -0.001
174       -0.001  -0.001   0.000  -0.002
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  -0.003   0.000  -0.003
201        0.000  -0.000   0.000  -0.000
202        0.000  -0.000   0.000  -0.000
203       -0.000  -0.003   0.000  -0.003
204       -0.000  -0.004   0.000  -0.004
205        0.000  -0.000   0.000  -0.000
206        0.000  -0.000   0.000  -0.000
207       -0.000  -0.003   0.000  -0.003
208       -0.000  -0.000   0.000  -0.000
209       -0.000  -0.003   0.000  -0.003
210       -0.000  -0.000   0.000  -0.000
211        0.008   0.668   0.000   0.675
------------------------------------------------
tot        0.004   0.629   1.158   1.791
 

 total amount of memory used by VASP on root node   192080. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41250. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      48576. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      322.845
                            User time (sec):      319.293
                          System time (sec):        3.552
                         Elapsed time (sec):      353.686
  
                   Maximum memory used (kb):      469152.
                   Average memory used (kb):           0.
  
                          Minor page faults:       136039
                          Major page faults:           10
                 Voluntary context switches:         6700
