 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.27  18:08:54
 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 Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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 Ni 02Aug2007                  :
 energy of atom  3       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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 Ni  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 Ni  H  C  N Cl  O                 
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.637  0.984  0.974-
   2  0.002  0.990  0.631- 209 2.68
   3  0.024  0.637  0.974-
   4  0.496  0.005  0.140- 115 2.11 118 2.11 112 2.12 117 2.16 208 2.60   9 3.65  10 3.65
   5  0.497  0.003  0.865- 116 2.10 113 2.12 114 2.18 119 2.19 208 2.54  10 3.60
   6  0.998  0.864  0.499- 121 2.09 124 2.10 127 2.13 122 2.16 209 2.54  13 3.58  14 3.60
   7  0.136  0.498  0.001- 131 2.10 134 2.12 133 2.16 128 2.20 210 2.58  12 3.64
   8  0.858  0.498  0.002- 132 2.11 129 2.12 135 2.13 130 2.15 210 2.59  11 3.64
   9  0.497  0.140  0.001- 136 2.10 141 2.10 139 2.12 142 2.14 208 2.59   4 3.65
  10  0.497  0.870  0.002- 143 2.07 138 2.10 137 2.11 140 2.18 208 2.57   5 3.60   4 3.65
  11  0.997  0.503  0.140- 147 2.11 150 2.11 144 2.13 149 2.15 210 2.61   8 3.64
  12  0.998  0.499  0.864- 148 2.10 145 2.11 146 2.16 151 2.20 210 2.56   7 3.64
  13  0.865  0.000  0.501- 155 2.10 158 2.13 157 2.14 152 2.19 209 2.49   6 3.58
  14  0.132  1.000  0.498- 156 2.11 153 2.12 154 2.16 159 2.17 209 2.49   6 3.60
  15  0.999  0.152  0.500- 211 1.70 126 2.03 123 2.03 120 2.05 125 2.05
  16  0.734  0.267  0.107-  40 1.09
  17  0.276  0.725  0.888-  41 1.09
  18  0.722  0.724  0.889-  42 1.09
  19  0.270  0.278  0.113-  43 1.09
  20  0.269  0.271  0.890-  44 1.09
  21  0.729  0.737  0.102-  45 1.09
  22  0.274  0.729  0.108-  46 1.09
  23  0.725  0.274  0.888-  47 1.09
  24  0.266  0.109  0.729-  48 1.09
  25  0.729  0.895  0.267-  49 1.09
  26  0.720  0.882  0.724-  50 1.09
  27  0.262  0.110  0.268-  51 1.09
  28  0.279  0.880  0.280-  52 1.09
  29  0.741  0.102  0.739-  53 1.09
  30  0.731  0.109  0.273-  54 1.09
  31  0.269  0.890  0.730-  55 1.09
  32  0.107  0.729  0.268-  56 1.09
  33  0.890  0.275  0.726-  57 1.09
  34  0.892  0.731  0.732-  58 1.09
  35  0.107  0.278  0.278-  59 1.09
  36  0.898  0.266  0.270-  60 1.09
  37  0.115  0.722  0.722-  61 1.09
  38  0.099  0.265  0.734-  62 1.09
  39  0.880  0.724  0.276-  63 1.09
  40  0.757  0.244  0.155-  16 1.09  88 1.40 108 1.40
  41  0.252  0.748  0.840-  17 1.09  89 1.40 109 1.40
  42  0.745  0.747  0.841-  18 1.09  90 1.40 106 1.40
  43  0.245  0.254  0.160-  19 1.09  91 1.40 107 1.40
  44  0.244  0.247  0.844-  20 1.09 110 1.40  92 1.40
  45  0.751  0.758  0.151-  21 1.09  93 1.40 111 1.40
  46  0.251  0.750  0.157-  22 1.09  94 1.40 104 1.40
  47  0.751  0.249  0.842-  23 1.09  95 1.40 105 1.40
  48  0.242  0.156  0.753-  24 1.09  96 1.40  92 1.40
  49  0.751  0.847  0.245-  25 1.09  97 1.40  93 1.40
  50  0.745  0.836  0.748-  26 1.09  90 1.40  98 1.40
  51  0.241  0.159  0.247-  27 1.09  99 1.40  91 1.40
  52  0.254  0.835  0.254-  28 1.09 100 1.40  94 1.40
  53  0.760  0.152  0.758-  29 1.09 101 1.40  95 1.40
  54  0.755  0.155  0.248-  30 1.09 102 1.40  88 1.40
  55  0.249  0.840  0.751-  31 1.09 103 1.40  89 1.40
  56  0.157  0.750  0.247-  32 1.09 100 1.40 104 1.40
  57  0.844  0.250  0.751-  33 1.09 105 1.40 101 1.40
  58  0.841  0.751  0.753-  34 1.09  98 1.40 106 1.40
  59  0.154  0.254  0.253-  35 1.09 107 1.40  99 1.40
  60  0.850  0.244  0.246-  36 1.09 108 1.40 102 1.40
  61  0.161  0.746  0.746-  37 1.09 103 1.40 109 1.40
  62  0.148  0.243  0.756-  38 1.09 110 1.40  96 1.40
  63  0.836  0.751  0.250-  39 1.09  97 1.40 111 1.40
  64  0.662  0.154  0.154- 187 1.35 160 1.35  88 1.46
  65  0.338  0.847  0.847- 186 1.35 161 1.35  89 1.46
  66  0.651  0.839  0.841- 185 1.35 162 1.35  90 1.46
  67  0.334  0.157  0.153- 184 1.35 163 1.35  91 1.46
  68  0.340  0.157  0.843- 164 1.35 189 1.35  92 1.46
  69  0.665  0.858  0.145- 188 1.35 165 1.36  93 1.46
  70  0.348  0.840  0.162- 191 1.35 166 1.35  94 1.46
  71  0.666  0.150  0.852- 167 1.35 190 1.36  95 1.46
  72  0.144  0.150  0.664- 207 1.35 168 1.35  96 1.46
  73  0.839  0.844  0.343- 169 1.35 206 1.35  97 1.46
  74  0.843  0.845  0.661- 170 1.35 205 1.36  98 1.46
  75  0.149  0.157  0.341- 171 1.35 204 1.36  99 1.46
  76  0.157  0.840  0.343- 172 1.35 201 1.35 100 1.46
  77  0.855  0.151  0.666- 200 1.35 173 1.35 101 1.46
  78  0.849  0.154  0.342- 174 1.35 203 1.35 102 1.46
  79  0.154  0.844  0.659- 175 1.35 202 1.35 103 1.46
  80  0.150  0.665  0.148- 176 1.35 197 1.36 104 1.46
  81  0.839  0.347  0.840- 196 1.35 177 1.35 105 1.46
  82  0.846  0.663  0.850- 199 1.35 178 1.36 106 1.46
  83  0.156  0.350  0.163- 198 1.35 179 1.35 107 1.46
  84  0.851  0.335  0.152- 195 1.35 180 1.35 108 1.46
  85  0.161  0.654  0.839- 194 1.35 181 1.36 109 1.46
  86  0.148  0.336  0.849- 193 1.35 182 1.35 110 1.46
  87  0.839  0.660  0.155- 183 1.35 192 1.35 111 1.46
  88  0.726  0.185  0.186-  40 1.40  54 1.40  64 1.46
  89  0.280  0.810  0.812-  55 1.40  41 1.40  65 1.46
  90  0.714  0.806  0.809-  50 1.40  42 1.40  66 1.46
  91  0.273  0.191  0.187-  51 1.40  43 1.40  67 1.46
  92  0.275  0.187  0.812-  48 1.40  44 1.40  68 1.46
  93  0.723  0.820  0.181-  49 1.40  45 1.40  69 1.46
  94  0.284  0.807  0.192-  52 1.40  46 1.40  70 1.46
  95  0.727  0.185  0.816-  53 1.40  47 1.40  71 1.46
  96  0.179  0.184  0.725-  48 1.40  62 1.40  72 1.46
  97  0.807  0.812  0.279-  49 1.40  63 1.40  73 1.46
  98  0.809  0.809  0.721-  50 1.40  58 1.40  74 1.46
  99  0.182  0.191  0.280-  51 1.40  59 1.40  75 1.46
 100  0.190  0.807  0.281-  52 1.40  56 1.40  76 1.46
 101  0.819  0.185  0.726-  53 1.40  57 1.40  77 1.46
 102  0.817  0.185  0.278-  54 1.40  60 1.40  78 1.46
 103  0.189  0.809  0.718-  55 1.40  61 1.40  79 1.46
 104  0.187  0.722  0.185-  46 1.40  56 1.40  80 1.46
 105  0.810  0.282  0.810-  47 1.40  57 1.40  81 1.46
 106  0.810  0.720  0.814-  58 1.40  42 1.40  82 1.46
 107  0.186  0.285  0.193-  43 1.40  59 1.40  83 1.46
 108  0.819  0.273  0.185-  40 1.40  60 1.40  84 1.46
 109  0.193  0.716  0.807-  41 1.40  61 1.40  85 1.46
 110  0.180  0.275  0.815-  44 1.40  62 1.40  86 1.46
 111  0.807  0.723  0.186-  45 1.40  63 1.40  87 1.46
 112  0.572  0.087  0.137- 160 1.32 139 1.35   4 2.12
 113  0.417  0.923  0.870- 161 1.32 138 1.35   5 2.12
 114  0.573  0.916  0.866- 162 1.33 137 1.35   5 2.18
 115  0.416  0.084  0.131- 163 1.32 136 1.35   4 2.11
 116  0.429  0.091  0.860- 164 1.32 141 1.35   5 2.10
 117  0.583  0.932  0.126- 165 1.32 140 1.35   4 2.16
 118  0.430  0.914  0.143- 166 1.32 143 1.35   4 2.11
 119  0.588  0.074  0.881- 167 1.34 142 1.35   5 2.19
 120  0.075  0.133  0.576- 168 1.32 159 1.35  15 2.05
 121  0.910  0.864  0.429- 169 1.32 158 1.35   6 2.09
 122  0.920  0.875  0.583- 170 1.33 157 1.35   6 2.16
 123  0.078  0.136  0.426- 171 1.32 156 1.35  15 2.03
 124  0.083  0.864  0.426- 172 1.32 153 1.35   6 2.10
 125  0.924  0.134  0.578- 173 1.31 152 1.35  15 2.05
 126  0.919  0.135  0.428- 174 1.31 155 1.35  15 2.03
 127  0.077  0.871  0.580- 175 1.32 154 1.35   6 2.13
 128  0.119  0.590  0.069- 176 1.34 149 1.35   7 2.20
 129  0.856  0.431  0.911- 177 1.32 148 1.35   8 2.12
 130  0.868  0.582  0.925- 178 1.32 151 1.35   8 2.15
 131  0.138  0.436  0.093- 179 1.32 150 1.35   7 2.10
 132  0.868  0.420  0.081- 180 1.32 147 1.35   8 2.11
 133  0.139  0.570  0.912- 181 1.32 146 1.36   7 2.16
 134  0.128  0.419  0.921- 182 1.32 145 1.35   7 2.12
 135  0.859  0.574  0.086- 183 1.33 144 1.35   8 2.13
 136  0.418  0.135  0.081- 184 1.32 115 1.35   9 2.10
 137  0.567  0.862  0.913- 185 1.32 114 1.35  10 2.11
 138  0.416  0.876  0.924- 186 1.32 113 1.35  10 2.10
 139  0.574  0.135  0.084- 187 1.32 112 1.35   9 2.12
 140  0.592  0.893  0.066- 188 1.34 117 1.35  10 2.18
 141  0.428  0.140  0.912- 189 1.32 116 1.35   9 2.10
 142  0.581  0.130  0.924- 190 1.32 119 1.35   9 2.14
 143  0.436  0.863  0.094- 191 1.32 118 1.35  10 2.07
 144  0.910  0.575  0.137- 192 1.32 135 1.35  11 2.13
 145  0.076  0.420  0.870- 193 1.32 134 1.35  12 2.11
 146  0.086  0.573  0.863- 194 1.33 133 1.36  12 2.16
 147  0.919  0.422  0.133- 195 1.32 132 1.35  11 2.11
 148  0.906  0.435  0.859- 196 1.32 129 1.35  12 2.10
 149  0.072  0.587  0.125- 197 1.32 128 1.35  11 2.15
 150  0.087  0.436  0.144- 198 1.32 131 1.35  11 2.11
 151  0.925  0.589  0.881- 199 1.33 130 1.35  12 2.20
 152  0.885  0.075  0.588- 200 1.33 125 1.35  13 2.19
 153  0.135  0.914  0.425- 201 1.32 124 1.35  14 2.12
 154  0.129  0.920  0.580- 202 1.32 127 1.35  14 2.16
 155  0.866  0.087  0.431- 203 1.32 126 1.35  13 2.10
 156  0.129  0.086  0.426- 204 1.32 123 1.35  14 2.11
 157  0.865  0.921  0.581- 205 1.32 122 1.35  13 2.14
 158  0.861  0.916  0.426- 206 1.32 121 1.35  13 2.13
 159  0.118  0.076  0.582- 207 1.33 120 1.35  14 2.17
 160  0.626  0.098  0.182- 112 1.32  64 1.35
 161  0.369  0.906  0.822- 113 1.32  65 1.35
 162  0.625  0.902  0.820- 114 1.33  66 1.35
 163  0.363  0.096  0.177- 115 1.32  67 1.35
 164  0.375  0.101  0.816- 116 1.32  68 1.35
 165  0.628  0.911  0.176- 117 1.32  69 1.36
 166  0.376  0.901  0.187- 118 1.32  70 1.35
 167  0.642  0.085  0.835- 119 1.34  71 1.35
 168  0.090  0.179  0.627- 120 1.32  72 1.35
 169  0.897  0.818  0.377- 121 1.32  73 1.35
 170  0.907  0.827  0.633- 122 1.33  74 1.35
 171  0.089  0.181  0.374- 123 1.32  75 1.35
 172  0.096  0.817  0.375- 124 1.32  76 1.35
 173  0.907  0.182  0.626- 125 1.31  77 1.35
 174  0.910  0.177  0.373- 126 1.31  78 1.35
 175  0.092  0.822  0.629- 127 1.32  79 1.35
 176  0.168  0.640  0.083- 128 1.34  80 1.35
 177  0.814  0.377  0.900- 129 1.32  81 1.35
 178  0.818  0.627  0.906- 130 1.32  82 1.36
 179  0.182  0.382  0.104- 131 1.32  83 1.35
 180  0.825  0.366  0.092- 132 1.32  84 1.35
 181  0.187  0.621  0.898- 133 1.32  85 1.36
 182  0.173  0.367  0.909- 134 1.32  86 1.35
 183  0.814  0.627  0.096- 135 1.33  87 1.35
 184  0.367  0.181  0.094- 136 1.32  67 1.35
 185  0.616  0.814  0.898- 137 1.32  66 1.35
 186  0.367  0.828  0.911- 138 1.32  65 1.35
 187  0.630  0.177  0.094- 139 1.32  64 1.35
 188  0.644  0.846  0.077- 140 1.34  69 1.35
 189  0.373  0.182  0.902- 141 1.32  68 1.35
 190  0.629  0.178  0.907- 142 1.32  71 1.36
 191  0.384  0.816  0.104- 143 1.32  70 1.35
 192  0.899  0.629  0.180- 144 1.32  87 1.35
 193  0.088  0.368  0.824- 145 1.32  86 1.35
 194  0.098  0.624  0.817- 146 1.33  85 1.35
 195  0.910  0.369  0.177- 147 1.32  84 1.35
 196  0.896  0.382  0.813- 148 1.32  81 1.35
 197  0.091  0.633  0.174- 149 1.32  80 1.36
 198  0.097  0.383  0.188- 150 1.32  83 1.35
 199  0.912  0.640  0.834- 151 1.33  82 1.35
 200  0.842  0.085  0.643- 152 1.33  77 1.35
 201  0.181  0.900  0.374- 153 1.32  76 1.35
 202  0.178  0.905  0.630- 154 1.32  79 1.35
 203  0.821  0.098  0.377- 155 1.32  78 1.35
 204  0.174  0.098  0.373- 156 1.32  75 1.36
 205  0.816  0.903  0.629- 157 1.32  74 1.36
 206  0.816  0.904  0.373- 158 1.32  73 1.35
 207  0.162  0.086  0.637- 159 1.33  72 1.35
 208  0.491  0.005  0.001-   5 2.54  10 2.57   9 2.59   4 2.60
 209  0.999  0.997  0.488-  13 2.49  14 2.49   6 2.54   2 2.68
 210  0.998  0.497  0.000-  12 2.56   7 2.58   8 2.59  11 2.61
 211  1.000  0.242  0.500-  15 1.70
 

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=  18257
   dimension x,y,z NGX =   140 NGY =  144 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  288 NGZF=  280
   support grid    NGXF=   280 NGYF=  288 NGZF=  280
   ions per type =               3  11   1  24  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.49, 12.56, 12.45 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.98, 25.12, 24.90 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   139 NGY =  142 NGZ =  139
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Ni  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.  34.65 35.44 34.76*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=  -0.794E-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 58.69  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 10.00  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 =     872.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.45E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.46       212.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.832171  1.572576  9.422157  0.692509
  Thomas-Fermi vector in A             =   1.945182
 
 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          114
 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 :     6639.00
      direct lattice vectors                 reciprocal lattice vectors
    18.634100000  0.000000000  0.000000000     0.053665055  0.000056947  0.000037689
    -0.020225922 19.060189269  0.000000000     0.000000000  0.052465376  0.000033279
    -0.013115075 -0.011856641 18.692491639     0.000000000  0.000000000  0.053497416

  length of vectors
    18.634100000 19.060200000 18.692500000     0.053665098  0.052465387  0.053497416


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6639.00
      direct lattice vectors                 reciprocal lattice vectors
    18.634100000  0.000000000  0.000000000     0.053665055  0.000056947  0.000037689
    -0.020225922 19.060189269  0.000000000     0.000000000  0.052465376  0.000033279
    -0.013115075 -0.011856641 18.692491639     0.000000000  0.000000000  0.053497416

  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) 
   0.63651710  0.98393174  0.97400001
   0.00219433  0.98998483  0.63097769
   0.02421336  0.63672375  0.97445353
   0.49550500  0.00527246  0.13961109
   0.49677494  0.00267663  0.86475513
   0.99761417  0.86396493  0.49856153
   0.13620248  0.49811529  0.00064195
   0.85844819  0.49826575  0.00190002
   0.49692255  0.14025853  0.00144179
   0.49698869  0.86976584  0.00173446
   0.99659034  0.50262339  0.13982306
   0.99757609  0.49918309  0.86365606
   0.86541731  0.00044182  0.50075396
   0.13198694  0.99962995  0.49757355
   0.99906443  0.15249169  0.49963843
   0.73401551  0.26661745  0.10665224
   0.27582159  0.72507073  0.88757333
   0.72165919  0.72429133  0.88892681
   0.26968411  0.27785070  0.11340111
   0.26883929  0.27078022  0.89027558
   0.72904313  0.73693507  0.10165966
   0.27389104  0.72924413  0.10769719
   0.72535406  0.27384104  0.88784475
   0.26630715  0.10901175  0.72892443
   0.72904660  0.89512374  0.26699781
   0.72022614  0.88207628  0.72359987
   0.26173567  0.11014822  0.26785528
   0.27934889  0.87981278  0.27983556
   0.74146558  0.10176830  0.73857943
   0.73074795  0.10939462  0.27252428
   0.26932848  0.88980591  0.72992121
   0.10713233  0.72915655  0.26808847
   0.89003779  0.27513757  0.72582947
   0.89176798  0.73074326  0.73244173
   0.10717787  0.27823833  0.27782946
   0.89787854  0.26620035  0.26975414
   0.11459455  0.72155782  0.72155159
   0.09876680  0.26521787  0.73371887
   0.88009555  0.72427497  0.27621689
   0.75742559  0.24361231  0.15460146
   0.25218963  0.74781369  0.83958560
   0.74547276  0.74730076  0.84116854
   0.24525820  0.25381815  0.16031137
   0.24388128  0.24671843  0.84358863
   0.75069591  0.75781843  0.15147552
   0.25090733  0.75034868  0.15676660
   0.75121870  0.24930816  0.84197888
   0.24242474  0.15554437  0.75292189
   0.75050884  0.84668721  0.24473443
   0.74467182  0.83613384  0.74814013
   0.24080282  0.15946909  0.24719225
   0.25402526  0.83506644  0.25376858
   0.76045817  0.15228660  0.75828775
   0.75547684  0.15520827  0.24792227
   0.24855562  0.84047897  0.75079575
   0.15713051  0.75042222  0.24709482
   0.84392349  0.25006109  0.75092818
   0.84130874  0.75111177  0.75321723
   0.15378139  0.25409927  0.25275480
   0.84955471  0.24357986  0.24633616
   0.16142026  0.74590374  0.74614473
   0.14810763  0.24348796  0.75572121
   0.83550647  0.75064269  0.24985700
   0.66158687  0.15386813  0.15444523
   0.33828156  0.84711973  0.84704975
   0.65114984  0.83909599  0.84085084
   0.33355244  0.15676343  0.15328367
   0.34020833  0.15747827  0.84250060
   0.66537154  0.85777924  0.14496396
   0.34804912  0.83981724  0.16170537
   0.66633490  0.14979264  0.85164120
   0.14449335  0.15009644  0.66383791
   0.83900031  0.84379352  0.34269683
   0.84317315  0.84493897  0.66106695
   0.14855114  0.15722873  0.34138697
   0.15713651  0.84020136  0.34331880
   0.85507002  0.15101623  0.66573889
   0.84874320  0.15354151  0.34168904
   0.15425302  0.84380213  0.65877986
   0.14983092  0.66541983  0.14761522
   0.83885249  0.34693529  0.83959820
   0.84589840  0.66260389  0.85010042
   0.15597240  0.34970658  0.16254922
   0.85115596  0.33516546  0.15190153
   0.16062282  0.65350326  0.83919838
   0.14757869  0.33601186  0.84899427
   0.83880907  0.66018260  0.15487234
   0.72571685  0.18472438  0.18616681
   0.27965791  0.81040427  0.81151157
   0.71353823  0.80560657  0.80858920
   0.27257456  0.19084617  0.18746953
   0.27487753  0.18729980  0.81221327
   0.72264257  0.81953341  0.18098970
   0.28410903  0.80684566  0.19158367
   0.72654180  0.18454137  0.81641637
   0.17902609  0.18369123  0.72497303
   0.80729011  0.81246143  0.27889974
   0.80872683  0.80912080  0.72077410
   0.18154129  0.19109769  0.27972515
   0.19040560  0.80715273  0.28130150
   0.81909607  0.18517428  0.72569675
   0.81741552  0.18467973  0.27775467
   0.18928355  0.80851370  0.71849016
   0.18722393  0.72233093  0.18463844
   0.81021791  0.28188782  0.80951407
   0.80970137  0.72037696  0.81356045
   0.18578005  0.28537475  0.19289359
   0.81923963  0.27314648  0.18479345
   0.19289995  0.71579002  0.80689904
   0.18047547  0.27479173  0.81539607
   0.80727939  0.72334987  0.18611655
   0.57210567  0.08738758  0.13712309
   0.41745154  0.92335111  0.87047446
   0.57280976  0.91599707  0.86630197
   0.41599995  0.08356713  0.13116428
   0.42925319  0.09081409  0.86046783
   0.58279494  0.93207402  0.12615351
   0.43045474  0.91435721  0.14343602
   0.58796292  0.07377689  0.88061066
   0.07496123  0.13283048  0.57646997
   0.90996397  0.86355627  0.42861302
   0.91999710  0.87478543  0.58333887
   0.07756381  0.13551627  0.42618514
   0.08334595  0.86350067  0.42584677
   0.92385884  0.13444404  0.57785254
   0.91904691  0.13505669  0.42784171
   0.07748990  0.87068932  0.57990212
   0.11878681  0.59014603  0.06926881
   0.85643143  0.43149929  0.91112101
   0.86802987  0.58166740  0.92471327
   0.13849131  0.43580571  0.09296167
   0.86844741  0.42023530  0.08120937
   0.13944127  0.57040982  0.91192099
   0.12755569  0.41927994  0.92130817
   0.85863512  0.57421030  0.08560577
   0.41811740  0.13457598  0.08134402
   0.56724849  0.86226171  0.91331188
   0.41579746  0.87625137  0.92409164
   0.57448947  0.13510336  0.08410318
   0.59160138  0.89332352  0.06624189
   0.42778039  0.14006242  0.91236233
   0.58094700  0.13025046  0.92387508
   0.43562900  0.86309482  0.09384895
   0.90978635  0.57519067  0.13662213
   0.07637756  0.41996313  0.87028365
   0.08578169  0.57259752  0.86298504
   0.91923295  0.42202000  0.13254189
   0.90619100  0.43454378  0.85865259
   0.07246869  0.58653165  0.12488397
   0.08707745  0.43624273  0.14389702
   0.92542318  0.58872330  0.88107106
   0.88528411  0.07531640  0.58750941
   0.13454840  0.91364383  0.42530950
   0.12927264  0.92037730  0.58036531
   0.86583517  0.08698680  0.43112273
   0.12911510  0.08577050  0.42645917
   0.86480585  0.92057936  0.58097814
   0.86109283  0.91573998  0.42627968
   0.11821208  0.07642542  0.58218573
   0.62625368  0.09788915  0.18168867
   0.36923908  0.90625109  0.82154686
   0.62548513  0.90240646  0.82047462
   0.36341299  0.09633674  0.17677673
   0.37473066  0.10071408  0.81616314
   0.62797915  0.91106280  0.17576541
   0.37616345  0.90072346  0.18651837
   0.64186493  0.08509825  0.83495699
   0.08978382  0.17918462  0.62655124
   0.89714472  0.81800799  0.37685381
   0.90748275  0.82696648  0.63346422
   0.08850732  0.18053107  0.37400847
   0.09644187  0.81705595  0.37502109
   0.90655687  0.18213068  0.62559153
   0.90956020  0.17703512  0.37295337
   0.09202190  0.82235923  0.62869105
   0.16763918  0.63979682  0.08260721
   0.81376044  0.37722214  0.90009784
   0.81795183  0.62705918  0.90647385
   0.18210744  0.38207255  0.10364850
   0.82525201  0.36622938  0.09217861
   0.18655737  0.62060778  0.89804702
   0.17271224  0.36720371  0.90904761
   0.81372075  0.62714279  0.09583328
   0.36698613  0.18096322  0.09408580
   0.61560152  0.81389143  0.89848164
   0.36668853  0.82793921  0.91056917
   0.63028343  0.17719877  0.09368182
   0.64378927  0.84634811  0.07714191
   0.37268544  0.18229060  0.90208735
   0.62896310  0.17810610  0.90684217
   0.38446102  0.81599094  0.10423005
   0.89855749  0.62859164  0.18046402
   0.08779841  0.36823278  0.82448535
   0.09803701  0.62444906  0.81719433
   0.90950240  0.36921893  0.17735879
   0.89613535  0.38202879  0.81337878
   0.09066844  0.63282390  0.17407131
   0.09713479  0.38296336  0.18793015
   0.91248453  0.63971392  0.83392765
   0.84166739  0.08485904  0.64327901
   0.18135063  0.90002322  0.37407929
   0.17778608  0.90463836  0.62956005
   0.82127637  0.09768033  0.37708459
   0.17404250  0.09844072  0.37325273
   0.81623037  0.90310675  0.62918446
   0.81608009  0.90433407  0.37286506
   0.16228552  0.08633261  0.63742480
   0.49098025  0.00453495  0.00058012
   0.99852885  0.99657135  0.48795105
   0.99760041  0.49716689  0.00043404
   0.99973277  0.24178642  0.50044314
 
 position of ions in cartesian coordinates  (Angst):
  11.82824831 18.74237690 18.20648710
   0.01259071 18.86181697 11.79454521
   0.42553581 12.12452143 18.21496449
   9.23135198  0.09883879  2.60967904
   9.24555841  0.04076390 16.16442804
  18.56562913 16.46142381  9.31935727
   2.52792733  9.49416412  0.01199969
  15.98630656  9.49701693  0.03551618
   9.25684880  2.67333694  0.02695065
   9.24332244 16.57788097  0.03242146
  18.55856433  9.57843909  2.61364134
  18.56750935  9.50428405 16.14388363
  16.11969639  0.00248393  9.36033915
   2.43271375 19.04723646  9.30088937
  18.60702940  2.90059637  9.33948717
  13.67092714  5.08051448  1.99359606
   5.11338119 13.80946175 16.59095697
  13.42116173 13.79459020 16.61625696
   5.01821359  5.29454242  2.11974933
   4.99242538  5.15056662 16.64146877
  13.56882403 14.04491662  1.90027228
   5.08755089 13.89825413  2.01312879
  13.49913724  5.20893527 16.59603053
   4.95062921  2.06914197 13.62541382
  13.56352077 17.05806216  4.99085437
  13.39343502 16.80396137 13.52588450
   4.87146785  2.09627011  5.00688260
   5.18394999 16.76608026  5.23082394
  13.80479888  1.93096608 13.80588981
  13.61104359  2.08185098  5.09415786
   4.99112370 16.95121468 13.64404620
   1.97805073 13.89468326  5.01124143
  16.56996896  5.23556823 13.56756138
  16.59290771 13.91942054 13.69116100
   1.98789179  5.29998112  5.19332494
  16.72223657  5.07063065  5.04237706
   2.11130889 13.74447342 13.48759715
   1.82544334  5.04640333 13.71503391
  16.38151671 13.80154301  5.16318199
  14.10698926  4.64146361  2.88988653
   4.67319034 14.24351573 15.69394678
  13.86506712 14.23372042 15.72353582
   4.56292970  4.83592128  2.99661887
   4.52845424  4.69249792 15.76877333
  13.97122846 14.44236679  2.83145484
   4.65819977 14.29992912  2.93035841
  13.98219925  4.74187764 15.73868319
   4.50434623  2.95577794 14.07398622
  13.96472202 16.13511676  4.57469626
  13.84956559 15.92799874 13.98460319
   4.48067656  3.03658015  4.62063898
   4.71331390 15.91351552  4.74356699
  14.15742848  2.89362065 14.17428740
  14.07124024  2.95535938  4.63428504
   4.60476404 16.01078638 14.03424329
   2.90956695 14.30025992  4.61881791
  15.71084845  4.75730819 14.03671875
  15.65196078 14.30740179 14.07950684
   2.85712343  4.84018335  4.72461692
  15.82253014  4.63975747  4.60463659
   2.98304888 14.20821977 13.94730420
   2.74501637  4.63196625 14.12631232
  15.55045175 14.30442929  4.67044990
  12.32293829  2.93092457  2.88696613
   6.27532951 16.13621924 15.83347041
  12.10559198 15.98335876 15.71759723
   6.21026845  2.98612328  2.86525380
   6.32524149  2.99157640 15.74843536
  12.37934918 16.34771594  2.70973760
   6.46647522 16.00515832  3.02267626
  12.40235216  2.84497841 15.91929602
   2.68076139  2.85299560 12.40878451
  15.61245459 16.07880089  6.40585770
  15.68601320 16.09685860 12.35698841
   2.76045938  2.99276166  6.38137301
   2.90660088 16.01032639  6.41748384
  15.92167452  2.87050442 12.44431863
  15.80797880  2.92247893  6.38701948
   2.84865953 16.07521736 12.31423702
   2.77656963 12.68127772  2.75929618
  15.61323264  6.60269752 15.69418235
  15.73800441 12.61927616 15.89049498
   2.89720029  6.66354633  3.03844997
  15.85175407  6.38651600  2.83941808
   2.96883775 12.44594572 15.68670864
   2.73206521  6.39438346 15.86981836
  15.61506820 12.58136905  2.89494993
  13.51690245  3.51867435  3.47992153
   5.18413922 15.43683700 15.16917315
  13.26924380 15.34542648 15.11454689
   5.07286294  3.63534144  3.50427266
   5.10765477  3.56033960 15.18228981
  13.44684440 15.61831601  3.38314845
   5.27528425 15.37635945  3.58117615
  13.52401269  3.50771345 15.26085610
   3.32276662  3.49259383 13.55155223
  15.02303400 15.48236178  5.21333100
  15.04407834 15.41344969 13.47306388
   3.37532486  3.63904157  5.22875997
   3.52802226 15.38114858  5.25822588
  15.24985523  3.52085253 13.56508052
  15.22442441  3.51673739  5.19192690
   3.50135263 15.40190529 13.43037133
   3.47171809 13.76557514  3.45135247
  15.08136325  5.36323710 15.13183494
  15.06281615 13.72087505 15.20747184
   3.45354232  5.43700976  3.60566181
  15.25784489  5.20403251  3.45424998
   3.56945686 13.63352618 15.08295352
   3.34674614  5.22791451 15.24178417
  15.02585358 13.78497867  3.47898197
  10.65710842  1.66399798  2.56317227
   7.74874172 17.58892605 16.27133664
  10.64390584 17.44880600 16.19334231
   7.74837419  1.59125022  2.45178712
   7.98562506  1.72073143 16.08428778
  10.83935261 17.76401156  2.35812351
   8.00076169 17.42612073  2.68117666
  10.94311828  1.39576040 16.46080733
   1.38658799  2.52493901 10.77566016
  16.93327205 16.45446403  8.01184537
  17.11797402 16.66665942 10.90405687
   1.43700140  2.57791257  7.96646217
   1.53002665 16.45343710  7.96013719
  17.20498014  2.55567751 10.80150374
  17.11726925  2.56913332  7.99742763
   1.41873855 16.58862757 10.83981560
   2.20064067 11.24747378  1.29480673
  15.93815193  8.21365534 17.03112177
  16.15106292 11.07572676 17.28519510
   2.57062723  8.30543711  1.73768525
  16.17317115  8.00880157  1.51800548
   2.57486560 10.86130690 17.04607541
   2.35632211  7.98063145 17.22154527
  15.98715603 10.94354197  1.60018511
   7.78745262  2.56407910  1.52052237
  10.54074687 16.42404258 17.07207475
   7.71816891 16.69056040 17.27357524
  10.70125869  2.57409845  1.57209798
  11.00502230 17.02612992  1.23822597
   7.95650400  2.65879873 17.05432529
  10.81067331  2.47164432 17.26952714
   8.09886661 16.44963784  1.75427071
  16.93962422 10.96162322  2.55380803
   1.40331906  7.99425812 16.26776979
   1.57556510 10.90358508 16.13134068
  17.11880471  8.04220962  2.47753810
  16.86600330  8.27230586 16.05035640
   1.33688774 11.17792357  2.33439254
   1.61189933  8.31316280  2.68979376
  17.22096536 11.21073104 16.46941343
  16.48724399  1.42857891 10.98201467
   2.48313106 17.40918153  7.95009426
   2.38265227 17.53568428 10.84847365
  16.12664557  1.65287315  8.05875807
   2.39861594  1.62974553  7.97158455
  16.08863960 17.53952845 10.85992900
  16.02157754 17.44912308  7.96822933
   2.19359446  1.44978016 10.88250182
  11.66531099  1.86363151  3.39621386
   6.85133355 17.26357642 15.35675773
  11.62633991 17.19030983 15.33671503
   6.76760707  1.83410049  3.30439751
   6.97002755  1.90995251 15.25612266
  11.68109410 17.36294548  3.28549342
   6.98880317 17.16574819  3.48649298
  11.94790358  1.61208888 15.60742661
   1.66119930  3.40786404 11.71180383
  16.69599698 15.58691898  7.04433664
  16.88509025 15.75462682 11.84102460
   1.64069762  3.43652183  6.99115023
   1.77566330 15.56879460  7.01007867
  16.88098302  3.46402784 11.69386450
  16.94036379  3.36990085  6.97142774
   1.68986691 15.66686834 11.75180215
   3.10978129 12.19366895  1.54413467
  15.14425896  7.17925334 16.82507143
  15.21722481 11.94111883 16.94425483
   3.38432111  7.28114621  1.93744878
  15.36921223  6.97930829  1.72304795
   3.45199835 11.81825391 16.78673641
   3.19898798  6.98819395 16.99236487
  15.14901244 11.95232399  1.79136283
   6.83356218  3.44807767  1.75869812
  11.44293500 15.50227182 16.79486055
   6.80422274 15.76988182 17.02080668
  11.73995177  3.37633133  1.75114656
  11.97830377 16.13064050  1.44197444
   6.92913982  3.46379752 16.86226024
  11.70466568  3.38398390 16.95113969
   7.14621399 15.55170598  1.94831926
  16.72872955 11.97893600  3.37332223
   1.61778325  7.00881083 15.41168547
   1.80348390 11.89242806 15.27539810
  16.93796475  7.03527986  3.31527772
  16.68028138  7.27189718 15.20407603
   1.67444231 12.05967931  3.25382655
   1.79980891  7.29712583  3.51288285
  16.97945208 12.18318089 15.58818564
  15.67356137  1.60980219 12.02448755
   3.35619590 17.15017757  6.99247406
   3.28632976 17.23511394 11.76804595
  15.29682480  1.85733467  7.04865048
   3.23623902  1.87187317  6.97702358
  15.18320046 17.20592552 11.76102526
  15.18373695 17.23235763  6.96977697
   3.01393859  1.63795821 11.91505767
   9.14887565  0.08643010  0.01084395
  18.58013035 18.98905302  9.12102086
  18.57932442  9.47608978  0.00811321
  18.61766671  4.60256138  9.35452927
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   89405

 maximum and minimum number of plane-waves per node :      8945     8936

 maximum number of plane-waves:     89405
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   35   IZMAX=   34
   IXMIN=  -34   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 138
 NGY is ok and might be reduce to 142
 NGZ is ok and might be reduce to 138

 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   186351. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40480. kBytes
   fftplans  :      14050. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      47676. kBytes
 
     INWAV:  cpu time    5.2127: real time    5.2280
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 71   NGZ = 69
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 338031 points

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


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


 Maximum index for augmentation-charges          813 (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    0.0137: real time    0.0138


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


    POTLOK:  cpu time    0.6903: real time    0.6908
    SETDIJ:  cpu time    0.0406: real time    0.0421
    TRIAL :  cpu time    9.4959: real time    9.5017
    CORREC:  cpu time    3.2872: real time    3.2894
    CHARGE:  cpu time    0.8767: real time    0.8770
    --------------------------------------------
      LOOP:  cpu time   14.4069: real time   14.4173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1570649E+04  (-0.9595479E-07)
 number of electron     871.9999990 magnetization       3.9999995
 augmentation part       43.8204980 magnetization       2.0055970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       544.91211925
  Ewald energy   TEWEN  =     50339.13360987
  -Hartree energ DENC   =    -86478.74458189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2676.20661547
  PAW double counting   =     84609.68813211   -84557.84759904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10284.59827194
  atomic energy  EATOM  =     41580.60145670
  ---------------------------------------------------
  free energy    TOTEN  =     -1570.64851946 eV

  energy without entropy =    -1570.64851946  energy(sigma->0) =    -1570.64851946


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




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


    POTLOK:  cpu time    0.6859: real time    0.6862
    SETDIJ:  cpu time    0.0394: real time    0.0394
    TRIAL :  cpu time    9.5337: real time    9.5364
    CORREC:  cpu time    3.2818: real time    3.2828
    CHARGE:  cpu time    0.8570: real time    0.8573
    --------------------------------------------
      LOOP:  cpu time   14.3983: real time   14.4028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9083305E-07  (-0.9250303E-07)
 number of electron     871.9999990 magnetization       3.9999995
 augmentation part       43.8205256 magnetization       2.0055882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       544.91211925
  Ewald energy   TEWEN  =     50339.13360987
  -Hartree energ DENC   =    -86478.73455551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2676.20656386
  PAW double counting   =     84609.68053163   -84557.83852987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10284.60971549
  atomic energy  EATOM  =     41580.60145670
  ---------------------------------------------------
  free energy    TOTEN  =     -1570.64851955 eV

  energy without entropy =    -1570.64851955  energy(sigma->0) =    -1570.64851955


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


  average scaling for gradient   1.0129


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  0.9791  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.7105       2 -53.7861       3 -53.8098       4 -43.9611       5 -44.2926
       6 -43.9450       7 -44.2055       8 -44.0091       9 -43.8858      10 -44.1108
      11 -43.9426      12 -44.2525      13 -44.1434      14 -44.1133      15 -96.4432
      16 -39.8149      17 -40.1449      18 -40.3109      19 -39.7093      20 -39.8618
      21 -40.1024      22 -39.9901      23 -40.0698      24 -39.9881      25 -39.9891
      26 -40.2943      27 -39.7154      28 -39.8507      29 -40.2217      30 -39.8609
      31 -40.0849      32 -39.9229      33 -40.0758      34 -40.3189      35 -39.7063
      36 -39.7669      37 -40.2033      38 -39.9456      39 -39.9631      40 -56.7480
      41 -57.0999      42 -57.2769      43 -56.6558      44 -56.8434      45 -57.0015
      46 -56.9064      47 -57.0566      48 -56.8955      49 -56.9329      50 -57.2384
      51 -56.6417      52 -56.8139      53 -57.1145      54 -56.7688      55 -57.0467
      56 -56.8693      57 -57.0656      58 -57.2694      59 -56.6657      60 -56.7418
      61 -57.1269      62 -56.8865      63 -56.9341      64 -58.1781      65 -58.2386
      66 -58.7020      67 -57.9559      68 -58.1488      69 -58.5364      70 -58.1795
      71 -58.5839      72 -58.5120      73 -58.1488      74 -58.5864      75 -58.1279
      76 -58.0898      77 -58.5967      78 -58.1974      79 -58.5065      80 -58.4744
      81 -58.2425      82 -58.6471      83 -58.0303      84 -57.9984      85 -58.6689
      86 -58.1165      87 -58.2730      88 -57.1572      89 -57.4275      90 -57.6562
      91 -57.0249      92 -57.2415      93 -57.3811      94 -57.2356      95 -57.4927
      96 -57.3160      97 -57.2997      98 -57.6357      99 -57.0618     100 -57.2111
     101 -57.4945     102 -57.1564     103 -57.4847     104 -57.3129     105 -57.4229
     106 -57.6645     107 -57.0538     108 -57.1225     109 -57.5392     110 -57.2395
     111 -57.3543     112 -73.1625     113 -73.2008     114 -73.6857     115 -72.9570
     116 -73.1669     117 -73.5030     118 -73.1984     119 -73.5314     120 -73.8503
     121 -73.1197     122 -73.4991     123 -73.4971     124 -73.0666     125 -73.8894
     126 -73.5656     127 -73.4617     128 -73.4229     129 -73.2096     130 -73.5620
     131 -73.0772     132 -72.9886     133 -73.6524     134 -73.0988     135 -73.2221
     136 -72.9463     137 -73.6752     138 -73.1720     139 -73.1614     140 -73.4437
     141 -73.1337     142 -73.5354     143 -73.2026     144 -73.2232     145 -73.1006
     146 -73.6587     147 -72.9722     148 -73.2256     149 -73.4488     150 -73.0442
     151 -73.5473     152 -73.5517     153 -73.0829     154 -73.4797     155 -73.2654
     156 -73.1991     157 -73.5466     158 -73.1291     159 -73.5244     160 -72.0249
     161 -72.0829     162 -72.5567     163 -71.8154     164 -72.0174     165 -72.3710
     166 -72.0250     167 -72.4450     168 -72.3678     169 -72.0086     170 -72.4196
     171 -71.9944     172 -71.9526     173 -72.4342     174 -72.0578     175 -72.3570
     176 -72.3296     177 -72.0752     178 -72.4633     179 -71.8997     180 -71.8538
     181 -72.5058     182 -71.9598     183 -72.1042     184 -71.8177     185 -72.5473
     186 -72.0842     187 -72.0244     188 -72.4044     189 -71.9922     190 -72.4087
     191 -72.0595     192 -72.0930     193 -71.9675     194 -72.5218     195 -71.8377
     196 -72.0868     197 -72.3110     198 -71.8775     199 -72.4825     200 -72.4573
     201 -71.9436     202 -72.3359     203 -72.1010     204 -72.0293     205 -72.4156
     206 -71.9968     207 -72.3834     208 -99.3406     209 -99.1640     210 -99.3745
     211 -79.6503
 
 
 
 E-fermi :  -3.4794     XC(G=0):  -3.8771     alpha+bet : -2.9285


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.0146      1.00000
      2     -27.9987      1.00000
      3     -27.9787      1.00000
      4     -27.9667      1.00000
      5     -27.9661      1.00000
      6     -27.9581      1.00000
      7     -27.9161      1.00000
      8     -27.9032      1.00000
      9     -27.8663      1.00000
     10     -26.7584      1.00000
     11     -26.7446      1.00000
     12     -26.6987      1.00000
     13     -26.6857      1.00000
     14     -26.6293      1.00000
     15     -26.6276      1.00000
     16     -26.5998      1.00000
     17     -26.5612      1.00000
     18     -26.5593      1.00000
     19     -26.4808      1.00000
     20     -26.3994      1.00000
     21     -26.3217      1.00000
     22     -26.2996      1.00000
     23     -26.2943      1.00000
     24     -26.2660      1.00000
     25     -26.2570      1.00000
     26     -26.2543      1.00000
     27     -26.2108      1.00000
     28     -26.2011      1.00000
     29     -26.1642      1.00000
     30     -26.1455      1.00000
     31     -26.0867      1.00000
     32     -26.0534      1.00000
     33     -26.0301      1.00000
     34     -22.5237      1.00000
     35     -21.7728      1.00000
     36     -21.7177      1.00000
     37     -21.7085      1.00000
     38     -21.6374      1.00000
     39     -21.6323      1.00000
     40     -21.6200      1.00000
     41     -21.6042      1.00000
     42     -21.5617      1.00000
     43     -21.5388      1.00000
     44     -21.4885      1.00000
     45     -21.4083      1.00000
     46     -21.3159      1.00000
     47     -21.3005      1.00000
     48     -21.2929      1.00000
     49     -21.2774      1.00000
     50     -21.2647      1.00000
     51     -21.2287      1.00000
     52     -21.2224      1.00000
     53     -21.2195      1.00000
     54     -21.1666      1.00000
     55     -21.1580      1.00000
     56     -21.1077      1.00000
     57     -21.0465      1.00000
     58     -21.0266      1.00000
     59     -20.5627      1.00000
     60     -20.4146      1.00000
     61     -20.4018      1.00000
     62     -20.2673      1.00000
     63     -20.2317      1.00000
     64     -20.1740      1.00000
     65     -20.0782      1.00000
     66     -20.0661      1.00000
     67     -20.0175      1.00000
     68     -19.9809      1.00000
     69     -19.9662      1.00000
     70     -19.9611      1.00000
     71     -19.8155      1.00000
     72     -19.7733      1.00000
     73     -19.7435      1.00000
     74     -19.7249      1.00000
     75     -19.7049      1.00000
     76     -19.6155      1.00000
     77     -19.5904      1.00000
     78     -19.5124      1.00000
     79     -19.5065      1.00000
     80     -19.4738      1.00000
     81     -19.4563      1.00000
     82     -19.3601      1.00000
     83     -19.2892      1.00000
     84     -19.1209      1.00000
     85     -19.0914      1.00000
     86     -18.9934      1.00000
     87     -18.9765      1.00000
     88     -18.9437      1.00000
     89     -18.8207      1.00000
     90     -18.7818      1.00000
     91     -18.7454      1.00000
     92     -18.6701      1.00000
     93     -18.5769      1.00000
     94     -17.2950      1.00000
     95     -17.2755      1.00000
     96     -17.1616      1.00000
     97     -17.1415      1.00000
     98     -17.0774      1.00000
     99     -17.0622      1.00000
    100     -17.0061      1.00000
    101     -16.9524      1.00000
    102     -16.9395      1.00000
    103     -16.9188      1.00000
    104     -16.8627      1.00000
    105     -16.8468      1.00000
    106     -16.8157      1.00000
    107     -16.7703      1.00000
    108     -16.7103      1.00000
    109     -16.6625      1.00000
    110     -14.9180      1.00000
    111     -14.9034      1.00000
    112     -14.7925      1.00000
    113     -14.7757      1.00000
    114     -14.7516      1.00000
    115     -14.7313      1.00000
    116     -14.6367      1.00000
    117     -14.6061      1.00000
    118     -14.5878      1.00000
    119     -14.5678      1.00000
    120     -14.5614      1.00000
    121     -14.5541      1.00000
    122     -14.5006      1.00000
    123     -14.4637      1.00000
    124     -14.4342      1.00000
    125     -14.3984      1.00000
    126     -14.3827      1.00000
    127     -14.3413      1.00000
    128     -14.3347      1.00000
    129     -14.3014      1.00000
    130     -14.2414      1.00000
    131     -14.1942      1.00000
    132     -14.1769      1.00000
    133     -14.1637      1.00000
    134     -14.1370      1.00000
    135     -14.1001      1.00000
    136     -13.9994      1.00000
    137     -13.9972      1.00000
    138     -13.9711      1.00000
    139     -13.9643      1.00000
    140     -13.9448      1.00000
    141     -13.8964      1.00000
    142     -13.8391      1.00000
    143     -13.8025      1.00000
    144     -13.7761      1.00000
    145     -13.7204      1.00000
    146     -13.7177      1.00000
    147     -13.7061      1.00000
    148     -13.6355      1.00000
    149     -13.5942      1.00000
    150     -13.5637      1.00000
    151     -13.5521      1.00000
    152     -13.5387      1.00000
    153     -13.4963      1.00000
    154     -13.4862      1.00000
    155     -13.4441      1.00000
    156     -13.3729      1.00000
    157     -13.3392      1.00000
    158     -12.7761      1.00000
    159     -12.7585      1.00000
    160     -12.6181      1.00000
    161     -12.5972      1.00000
    162     -12.5763      1.00000
    163     -12.5563      1.00000
    164     -12.4722      1.00000
    165     -12.4424      1.00000
    166     -12.4313      1.00000
    167     -12.3767      1.00000
    168     -12.3561      1.00000
    169     -12.3317      1.00000
    170     -12.3195      1.00000
    171     -12.2537      1.00000
    172     -12.2037      1.00000
    173     -12.1545      1.00000
    174     -11.8660      1.00000
    175     -11.6729      1.00000
    176     -11.6429      1.00000
    177     -11.5356      1.00000
    178     -11.4681      1.00000
    179     -11.3996      1.00000
    180     -11.3705      1.00000
    181     -11.2423      1.00000
    182     -10.7449      1.00000
    183     -10.7151      1.00000
    184     -10.6864      1.00000
    185     -10.6737      1.00000
    186     -10.6449      1.00000
    187     -10.6142      1.00000
    188     -10.5821      1.00000
    189     -10.5208      1.00000
    190     -10.5148      1.00000
    191     -10.4913      1.00000
    192     -10.4720      1.00000
    193     -10.4407      1.00000
    194     -10.4202      1.00000
    195     -10.3971      1.00000
    196     -10.3321      1.00000
    197     -10.2274      1.00000
    198     -10.2082      1.00000
    199     -10.2013      1.00000
    200     -10.1750      1.00000
    201     -10.1261      1.00000
    202     -10.1037      1.00000
    203     -10.0590      1.00000
    204     -10.0416      1.00000
    205     -10.0107      1.00000
    206     -10.0050      1.00000
    207      -9.9673      1.00000
    208      -9.9555      1.00000
    209      -9.9472      1.00000
    210      -9.9278      1.00000
    211      -9.9160      1.00000
    212      -9.8993      1.00000
    213      -9.8861      1.00000
    214      -9.8817      1.00000
    215      -9.8560      1.00000
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    481       0.8095      0.00000
    482       0.8486      0.00000
    483       0.9895      0.00000
    484       1.0034      0.00000
    485       1.1230      0.00000
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    488       1.2717      0.00000
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    500       1.7544      0.00000
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    550       3.4233      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.0146      1.00000
      2     -27.9987      1.00000
      3     -27.9788      1.00000
      4     -27.9667      1.00000
      5     -27.9662      1.00000
      6     -27.9581      1.00000
      7     -27.9161      1.00000
      8     -27.9032      1.00000
      9     -27.8663      1.00000
     10     -26.7584      1.00000
     11     -26.6987      1.00000
     12     -26.6971      1.00000
     13     -26.6375      1.00000
     14     -26.6293      1.00000
     15     -26.6271      1.00000
     16     -26.5998      1.00000
     17     -26.5612      1.00000
     18     -26.5589      1.00000
     19     -26.4808      1.00000
     20     -26.3456      1.00000
     21     -26.2996      1.00000
     22     -26.2943      1.00000
     23     -26.2662      1.00000
     24     -26.2660      1.00000
     25     -26.2570      1.00000
     26     -26.2543      1.00000
     27     -26.2108      1.00000
     28     -26.2008      1.00000
     29     -26.1642      1.00000
     30     -26.1452      1.00000
     31     -26.0866      1.00000
     32     -26.0533      1.00000
     33     -26.0300      1.00000
     34     -21.7728      1.00000
     35     -21.7177      1.00000
     36     -21.6888      1.00000
     37     -21.6323      1.00000
     38     -21.6187      1.00000
     39     -21.6062      1.00000
     40     -21.6042      1.00000
     41     -21.5617      1.00000
     42     -21.5360      1.00000
     43     -21.4885      1.00000
     44     -21.3774      1.00000
     45     -21.3005      1.00000
     46     -21.2929      1.00000
     47     -21.2779      1.00000
     48     -21.2774      1.00000
     49     -21.2647      1.00000
     50     -21.2287      1.00000
     51     -21.2224      1.00000
     52     -21.2191      1.00000
     53     -21.1666      1.00000
     54     -21.1575      1.00000
     55     -21.1076      1.00000
     56     -21.0464      1.00000
     57     -21.0266      1.00000
     58     -20.5627      1.00000
     59     -20.4143      1.00000
     60     -20.3930      1.00000
     61     -20.2672      1.00000
     62     -20.2188      1.00000
     63     -20.1739      1.00000
     64     -20.1328      1.00000
     65     -20.0671      1.00000
     66     -20.0602      1.00000
     67     -20.0118      1.00000
     68     -19.9650      1.00000
     69     -19.9618      1.00000
     70     -19.9503      1.00000
     71     -19.8151      1.00000
     72     -19.7532      1.00000
     73     -19.7421      1.00000
     74     -19.7198      1.00000
     75     -19.7037      1.00000
     76     -19.5993      1.00000
     77     -19.5822      1.00000
     78     -19.5118      1.00000
     79     -19.5042      1.00000
     80     -19.4491      1.00000
     81     -19.4447      1.00000
     82     -19.3594      1.00000
     83     -19.2868      1.00000
     84     -19.1202      1.00000
     85     -19.0911      1.00000
     86     -18.9896      1.00000
     87     -18.9661      1.00000
     88     -18.9349      1.00000
     89     -18.8171      1.00000
     90     -18.7768      1.00000
     91     -18.7420      1.00000
     92     -18.6583      1.00000
     93     -18.5650      1.00000
     94     -17.2950      1.00000
     95     -17.2755      1.00000
     96     -17.1615      1.00000
     97     -17.1342      1.00000
     98     -17.0774      1.00000
     99     -17.0598      1.00000
    100     -17.0061      1.00000
    101     -16.9439      1.00000
    102     -16.9383      1.00000
    103     -16.9187      1.00000
    104     -16.8620      1.00000
    105     -16.8467      1.00000
    106     -16.8058      1.00000
    107     -16.7670      1.00000
    108     -16.6977      1.00000
    109     -16.6608      1.00000
    110     -14.9179      1.00000
    111     -14.9030      1.00000
    112     -14.7777      1.00000
    113     -14.7753      1.00000
    114     -14.7511      1.00000
    115     -14.7193      1.00000
    116     -14.6366      1.00000
    117     -14.5875      1.00000
    118     -14.5865      1.00000
    119     -14.5675      1.00000
    120     -14.5541      1.00000
    121     -14.5440      1.00000
    122     -14.5003      1.00000
    123     -14.4467      1.00000
    124     -14.4220      1.00000
    125     -14.3977      1.00000
    126     -14.3738      1.00000
    127     -14.3234      1.00000
    128     -14.3213      1.00000
    129     -14.2999      1.00000
    130     -14.2409      1.00000
    131     -14.1855      1.00000
    132     -14.1636      1.00000
    133     -14.1530      1.00000
    134     -14.1362      1.00000
    135     -14.0895      1.00000
    136     -13.9973      1.00000
    137     -13.9873      1.00000
    138     -13.9643      1.00000
    139     -13.9464      1.00000
    140     -13.9421      1.00000
    141     -13.8959      1.00000
    142     -13.8131      1.00000
    143     -13.7941      1.00000
    144     -13.7705      1.00000
    145     -13.7125      1.00000
    146     -13.7060      1.00000
    147     -13.6909      1.00000
    148     -13.6349      1.00000
    149     -13.5927      1.00000
    150     -13.5582      1.00000
    151     -13.5490      1.00000
    152     -13.5323      1.00000
    153     -13.4956      1.00000
    154     -13.4706      1.00000
    155     -13.4354      1.00000
    156     -13.3565      1.00000
    157     -13.3309      1.00000
    158     -12.7746      1.00000
    159     -12.7581      1.00000
    160     -12.6038      1.00000
    161     -12.5960      1.00000
    162     -12.5698      1.00000
    163     -12.5518      1.00000
    164     -12.4711      1.00000
    165     -12.4395      1.00000
    166     -12.4163      1.00000
    167     -12.3750      1.00000
    168     -12.3483      1.00000
    169     -12.3279      1.00000
    170     -12.3044      1.00000
    171     -12.2470      1.00000
    172     -12.1806      1.00000
    173     -12.1482      1.00000
    174     -11.8619      1.00000
    175     -11.6518      1.00000
    176     -11.6398      1.00000
    177     -11.5323      1.00000
    178     -11.4458      1.00000
    179     -11.3969      1.00000
    180     -11.3524      1.00000
    181     -11.2142      1.00000
    182     -10.6923      1.00000
    183     -10.6768      1.00000
    184     -10.6712      1.00000
    185     -10.6547      1.00000
    186     -10.6444      1.00000
    187     -10.6052      1.00000
    188     -10.5586      1.00000
    189     -10.5190      1.00000
    190     -10.5123      1.00000
    191     -10.4885      1.00000
    192     -10.4562      1.00000
    193     -10.4214      1.00000
    194     -10.4152      1.00000
    195     -10.3872      1.00000
    196     -10.3305      1.00000
    197     -10.2122      1.00000
    198     -10.2041      1.00000
    199     -10.1761      1.00000
    200     -10.1545      1.00000
    201     -10.1219      1.00000
    202     -10.1011      1.00000
    203     -10.0464      1.00000
    204     -10.0309      1.00000
    205      -9.9938      1.00000
    206      -9.9652      1.00000
    207      -9.9611      1.00000
    208      -9.9356      1.00000
    209      -9.9214      1.00000
    210      -9.9184      1.00000
    211      -9.8957      1.00000
    212      -9.8851      1.00000
    213      -9.8708      1.00000
    214      -9.8554      1.00000
    215      -9.8383      1.00000
    216      -9.8155      1.00000
    217      -9.7944      1.00000
    218      -9.7784      1.00000
    219      -9.7741      1.00000
    220      -9.7411      1.00000
    221      -9.7395      1.00000
    222      -9.7162      1.00000
    223      -9.7081      1.00000
    224      -9.6650      1.00000
    225      -9.6451      1.00000
    226      -9.6262      1.00000
    227      -9.6176      1.00000
    228      -9.5691      1.00000
    229      -9.5490      1.00000
    230      -9.4968      1.00000
    231      -9.4004      1.00000
    232      -9.3752      1.00000
    233      -9.3673      1.00000
    234      -9.2623      1.00000
    235      -9.2245      1.00000
    236      -9.1937      1.00000
    237      -9.1862      1.00000
    238      -9.1563      1.00000
    239      -9.1012      1.00000
    240      -9.0736      1.00000
    241      -8.9686      1.00000
    242      -8.6622      1.00000
    243      -8.6284      1.00000
    244      -8.6020      1.00000
    245      -8.5867      1.00000
    246      -8.5651      1.00000
    247      -8.5177      1.00000
    248      -8.4425      1.00000
    249      -8.3733      1.00000
    250      -8.3006      1.00000
    251      -8.2574      1.00000
    252      -8.2326      1.00000
    253      -8.1506      1.00000
    254      -8.1085      1.00000
    255      -8.0920      1.00000
    256      -8.0748      1.00000
    257      -8.0405      1.00000
    258      -8.0339      1.00000
    259      -7.9973      1.00000
    260      -7.9608      1.00000
    261      -7.9436      1.00000
    262      -7.9276      1.00000
    263      -7.9034      1.00000
    264      -7.8775      1.00000
    265      -7.8677      1.00000
    266      -7.7932      1.00000
    267      -7.7810      1.00000
    268      -7.7178      1.00000
    269      -7.6973      1.00000
    270      -7.6849      1.00000
    271      -7.6678      1.00000
    272      -7.6447      1.00000
    273      -7.6014      1.00000
    274      -7.5684      1.00000
    275      -7.5482      1.00000
    276      -7.5362      1.00000
    277      -7.5121      1.00000
    278      -7.4813      1.00000
    279      -7.4324      1.00000
    280      -7.3400      1.00000
    281      -7.3251      1.00000
    282      -7.2847      1.00000
    283      -7.2501      1.00000
    284      -7.2329      1.00000
    285      -7.2151      1.00000
    286      -7.1592      1.00000
    287      -7.1359      1.00000
    288      -7.0862      1.00000
    289      -7.0747      1.00000
    290      -7.0380      1.00000
    291      -7.0220      1.00000
    292      -7.0110      1.00000
    293      -6.9933      1.00000
    294      -6.9760      1.00000
    295      -6.9650      1.00000
    296      -6.9498      1.00000
    297      -6.9384      1.00000
    298      -6.9085      1.00000
    299      -6.8967      1.00000
    300      -6.8758      1.00000
    301      -6.8365      1.00000
    302      -6.8100      1.00000
    303      -6.7787      1.00000
    304      -6.7378      1.00000
    305      -6.7196      1.00000
    306      -6.7090      1.00000
    307      -6.6953      1.00000
    308      -6.6692      1.00000
    309      -6.6449      1.00000
    310      -6.6360      1.00000
    311      -6.6121      1.00000
    312      -6.6062      1.00000
    313      -6.5927      1.00000
    314      -6.5766      1.00000
    315      -6.5507      1.00000
    316      -6.5400      1.00000
    317      -6.5210      1.00000
    318      -6.4992      1.00000
    319      -6.4673      1.00000
    320      -6.4510      1.00000
    321      -6.4436      1.00000
    322      -6.4300      1.00000
    323      -6.4244      1.00000
    324      -6.4103      1.00000
    325      -6.3696      1.00000
    326      -6.3398      1.00000
    327      -6.3044      1.00000
    328      -6.2995      1.00000
    329      -6.2903      1.00000
    330      -6.2822      1.00000
    331      -6.2695      1.00000
    332      -6.2453      1.00000
    333      -6.2332      1.00000
    334      -6.2133      1.00000
    335      -6.1948      1.00000
    336      -6.1806      1.00000
    337      -6.1773      1.00000
    338      -6.1571      1.00000
    339      -6.1308      1.00000
    340      -6.0896      1.00000
    341      -6.0421      1.00000
    342      -6.0294      1.00000
    343      -6.0063      1.00000
    344      -5.9869      1.00000
    345      -5.9546      1.00000
    346      -5.9364      1.00000
    347      -5.9318      1.00000
    348      -5.9151      1.00000
    349      -5.9114      1.00000
    350      -5.8974      1.00000
    351      -5.8896      1.00000
    352      -5.8745      1.00000
    353      -5.8565      1.00000
    354      -5.8319      1.00000
    355      -5.8269      1.00000
    356      -5.8111      1.00000
    357      -5.8029      1.00000
    358      -5.7688      1.00000
    359      -5.7535      1.00000
    360      -5.7317      1.00000
    361      -5.6943      1.00000
    362      -5.6767      1.00000
    363      -5.6314      1.00000
    364      -5.6071      1.00000
    365      -5.5785      1.00000
    366      -5.5769      1.00000
    367      -5.5689      1.00000
    368      -5.5613      1.00000
    369      -5.5474      1.00000
    370      -5.5050      1.00000
    371      -5.4486      1.00000
    372      -5.4001      1.00000
    373      -5.3849      1.00000
    374      -5.3803      1.00000
    375      -5.3650      1.00000
    376      -5.3423      1.00000
    377      -5.3269      1.00000
    378      -5.3164      1.00000
    379      -5.3123      1.00000
    380      -5.2903      1.00000
    381      -5.2685      1.00000
    382      -5.2198      1.00000
    383      -5.2106      1.00000
    384      -5.1855      1.00000
    385      -5.1846      1.00000
    386      -5.1672      1.00000
    387      -5.1483      1.00000
    388      -5.1293      1.00000
    389      -5.1189      1.00000
    390      -5.1128      1.00000
    391      -5.1029      1.00000
    392      -5.0925      1.00000
    393      -5.0670      1.00000
    394      -5.0380      1.00000
    395      -4.9954      1.00000
    396      -4.9737      1.00000
    397      -4.9623      1.00000
    398      -4.9465      1.00000
    399      -4.9347      1.00000
    400      -4.9238      1.00000
    401      -4.9054      1.00000
    402      -4.8995      1.00000
    403      -4.8950      1.00000
    404      -4.8236      1.00000
    405      -4.8059      1.00000
    406      -4.7947      1.00000
    407      -4.7858      1.00000
    408      -4.7830      1.00000
    409      -4.7668      1.00000
    410      -4.7503      1.00000
    411      -4.7377      1.00000
    412      -4.7192      1.00000
    413      -4.6858      1.00000
    414      -4.6404      1.00000
    415      -4.5883      1.00000
    416      -4.5421      1.00000
    417      -4.5327      1.00000
    418      -4.4944      1.00000
    419      -4.2701      1.00000
    420      -4.2411      1.00000
    421      -4.1271      1.00000
    422      -4.1073      1.00000
    423      -3.9875      1.00000
    424      -3.9776      1.00000
    425      -3.9744      1.00000
    426      -3.8763      1.00000
    427      -3.8646      1.00000
    428      -3.8507      1.00000
    429      -3.7707      1.00000
    430      -3.7619      1.00000
    431      -3.7323      1.00000
    432      -3.6675      1.00000
    433      -3.6066      1.00000
    434      -3.5672      1.00000
    435      -3.3739      0.00000
    436      -3.3194      0.00000
    437      -2.8337      0.00000
    438      -2.4291      0.00000
    439      -0.6746      0.00000
    440      -0.6444      0.00000
    441      -0.5043      0.00000
    442      -0.4618      0.00000
    443      -0.4451      0.00000
    444      -0.4269      0.00000
    445      -0.4001      0.00000
    446      -0.3659      0.00000
    447      -0.3252      0.00000
    448      -0.2691      0.00000
    449      -0.2387      0.00000
    450      -0.2278      0.00000
    451      -0.1850      0.00000
    452      -0.1584      0.00000
    453      -0.1393      0.00000
    454      -0.1219      0.00000
    455      -0.0825      0.00000
    456      -0.0555      0.00000
    457      -0.0383      0.00000
    458      -0.0234      0.00000
    459      -0.0020      0.00000
    460       0.0360      0.00000
    461       0.0544      0.00000
    462       0.0822      0.00000
    463       0.1150      0.00000
    464       0.1389      0.00000
    465       0.1958      0.00000
    466       0.2152      0.00000
    467       0.2383      0.00000
    468       0.2699      0.00000
    469       0.2858      0.00000
    470       0.3329      0.00000
    471       0.3419      0.00000
    472       0.4017      0.00000
    473       0.4380      0.00000
    474       0.4944      0.00000
    475       0.5342      0.00000
    476       0.5655      0.00000
    477       0.5789      0.00000
    478       0.6149      0.00000
    479       0.7640      0.00000
    480       0.7804      0.00000
    481       0.8121      0.00000
    482       0.8514      0.00000
    483       0.9906      0.00000
    484       1.0047      0.00000
    485       1.1238      0.00000
    486       1.2246      0.00000
    487       1.2551      0.00000
    488       1.2733      0.00000
    489       1.3521      0.00000
    490       1.3715      0.00000
    491       1.4233      0.00000
    492       1.4642      0.00000
    493       1.4902      0.00000
    494       1.5016      0.00000
    495       1.5197      0.00000
    496       1.5583      0.00000
    497       1.5774      0.00000
    498       1.6176      0.00000
    499       1.7097      0.00000
    500       1.7546      0.00000
    501       1.8835      0.00000
    502       1.9332      0.00000
    503       1.9871      0.00000
    504       2.0236      0.00000
    505       2.2090      0.00000
    506       2.2525      0.00000
    507       2.3247      0.00000
    508       2.3366      0.00000
    509       2.3588      0.00000
    510       2.3803      0.00000
    511       2.4272      0.00000
    512       2.4587      0.00000
    513       2.5080      0.00000
    514       2.5418      0.00000
    515       2.5547      0.00000
    516       2.5782      0.00000
    517       2.6498      0.00000
    518       2.6840      0.00000
    519       2.7025      0.00000
    520       2.7375      0.00000
    521       2.7579      0.00000
    522       2.8611      0.00000
    523       2.8723      0.00000
    524       2.8876      0.00000
    525       2.8954      0.00000
    526       2.9338      0.00000
    527       2.9661      0.00000
    528       2.9822      0.00000
    529       2.9946      0.00000
    530       3.0128      0.00000
    531       3.0425      0.00000
    532       3.0732      0.00000
    533       3.0902      0.00000
    534       3.1154      0.00000
    535       3.1368      0.00000
    536       3.1446      0.00000
    537       3.1478      0.00000
    538       3.1856      0.00000
    539       3.1885      0.00000
    540       3.2105      0.00000
    541       3.2238      0.00000
    542       3.2427      0.00000
    543       3.2603      0.00000
    544       3.3076      0.00000
    545       3.3154      0.00000
    546       3.3279      0.00000
    547       3.3515      0.00000
    548       3.3761      0.00000
    549       3.3880      0.00000
    550       3.4575      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-30.305  -0.014  -0.001   4.971   0.006   0.000   0.004   0.011
 -0.014 -30.300  -0.002   0.006   4.969   0.001   0.002   0.008
 -0.001  -0.002 -30.312   0.000   0.001   4.974   0.020   0.063
  4.971   0.006   0.000   5.706  -0.001  -0.000  -0.000   0.000
  0.006   4.969   0.001  -0.001   5.707  -0.000  -0.000   0.000
  0.000   0.001   4.974  -0.000  -0.000   5.706  -0.002  -0.000
  0.004   0.002   0.020  -0.000  -0.000  -0.002   1.417   7.109
  0.011   0.008   0.063   0.000   0.000  -0.000   7.109  35.128
 pseudopotential strength for first ion, spin component:           2
-30.305  -0.014  -0.001   4.971   0.006   0.000   0.004   0.011
 -0.014 -30.300  -0.002   0.006   4.969   0.001   0.002   0.008
 -0.001  -0.002 -30.312   0.000   0.001   4.974   0.020   0.063
  4.971   0.006   0.000   5.706  -0.001  -0.000  -0.000   0.000
  0.006   4.969   0.001  -0.001   5.707  -0.000  -0.000   0.000
  0.000   0.001   4.974  -0.000  -0.000   5.706  -0.002  -0.000
  0.004   0.002   0.020  -0.000  -0.000  -0.002   1.417   7.109
  0.011   0.008   0.063   0.000   0.000  -0.000   7.109  35.128
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.000  -0.005   0.002   0.000  -0.012   0.004
  0.000   2.000   0.000   0.002  -0.005   0.000  -0.008   0.003
  0.000   0.000   2.000   0.000   0.000  -0.004  -0.064   0.022
 -0.005   0.002   0.000   0.010  -0.004  -0.000  -0.006   0.000
  0.002  -0.005   0.000  -0.004   0.011   0.000  -0.003   0.000
  0.000   0.000  -0.004  -0.000   0.000   0.011  -0.043   0.000
 -0.012  -0.008  -0.064  -0.006  -0.003  -0.043   0.259  -0.001
  0.004   0.003   0.022   0.000   0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.029   5.966   0.000   5.995
  2        0.027   5.964   0.000   5.991
  3        0.027   5.965   0.000   5.992
  4        0.144   0.150   0.054   0.348
  5        0.142   0.147   0.052   0.340
  6        0.146   0.156   0.057   0.359
  7        0.142   0.146   0.052   0.340
  8        0.143   0.149   0.053   0.346
  9        0.146   0.154   0.056   0.355
 10        0.147   0.155   0.056   0.358
 11        0.144   0.150   0.054   0.347
 12        0.142   0.147   0.052   0.342
 13        0.142   0.149   0.053   0.344
 14        0.141   0.148   0.053   0.342
 15        0.456   0.637   8.138   9.232
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.686
 30        0.638   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.686
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.685
 37        0.638   0.048   0.000   0.686
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.774   0.000   2.645
 41        0.869   1.771   0.000   2.641
 42        0.869   1.771   0.000   2.640
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.642
 45        0.869   1.772   0.000   2.640
 46        0.868   1.771   0.000   2.639
 47        0.870   1.771   0.000   2.641
 48        0.870   1.774   0.000   2.644
 49        0.871   1.776   0.000   2.647
 50        0.872   1.777   0.000   2.648
 51        0.871   1.776   0.000   2.647
 52        0.872   1.775   0.000   2.647
 53        0.870   1.774   0.000   2.644
 54        0.870   1.775   0.000   2.645
 55        0.872   1.776   0.000   2.648
 56        0.870   1.772   0.000   2.641
 57        0.870   1.770   0.000   2.639
 58        0.869   1.771   0.000   2.641
 59        0.869   1.770   0.000   2.639
 60        0.870   1.771   0.000   2.641
 61        0.869   1.772   0.000   2.641
 62        0.870   1.772   0.000   2.641
 63        0.870   1.771   0.000   2.641
 64        0.876   1.776   0.000   2.651
 65        0.875   1.780   0.000   2.655
 66        0.876   1.774   0.000   2.650
 67        0.875   1.777   0.000   2.652
 68        0.875   1.776   0.000   2.651
 69        0.877   1.770   0.000   2.647
 70        0.875   1.776   0.000   2.651
 71        0.876   1.770   0.000   2.646
 72        0.875   1.771   0.000   2.646
 73        0.875   1.778   0.000   2.653
 74        0.876   1.776   0.000   2.652
 75        0.874   1.774   0.000   2.648
 76        0.875   1.777   0.000   2.652
 77        0.875   1.772   0.000   2.646
 78        0.874   1.776   0.000   2.650
 79        0.876   1.774   0.000   2.650
 80        0.875   1.766   0.000   2.641
 81        0.874   1.775   0.000   2.649
 82        0.875   1.771   0.000   2.646
 83        0.874   1.772   0.000   2.646
 84        0.875   1.776   0.000   2.651
 85        0.875   1.768   0.000   2.643
 86        0.874   1.775   0.000   2.649
 87        0.874   1.773   0.000   2.647
 88        0.863   1.793   0.000   2.656
 89        0.864   1.791   0.000   2.655
 90        0.863   1.793   0.000   2.656
 91        0.864   1.792   0.000   2.655
 92        0.863   1.789   0.000   2.653
 93        0.863   1.793   0.000   2.656
 94        0.863   1.790   0.000   2.653
 95        0.862   1.790   0.000   2.653
 96        0.862   1.792   0.000   2.654
 97        0.864   1.790   0.000   2.654
 98        0.864   1.792   0.000   2.656
 99        0.863   1.790   0.000   2.653
100        0.864   1.791   0.000   2.655
101        0.862   1.790   0.000   2.652
102        0.863   1.791   0.000   2.654
103        0.863   1.792   0.000   2.656
104        0.861   1.787   0.000   2.648
105        0.863   1.785   0.000   2.648
106        0.862   1.786   0.000   2.648
107        0.862   1.786   0.000   2.648
108        0.863   1.788   0.000   2.651
109        0.861   1.788   0.000   2.649
110        0.863   1.787   0.000   2.650
111        0.862   1.785   0.000   2.647
112        1.266   2.585   0.000   3.851
113        1.264   2.587   0.000   3.851
114        1.265   2.575   0.000   3.841
115        1.264   2.587   0.000   3.851
116        1.262   2.586   0.000   3.848
117        1.270   2.576   0.000   3.846
118        1.264   2.583   0.000   3.847
119        1.264   2.575   0.000   3.839
120        1.260   2.573   0.000   3.833
121        1.264   2.589   0.000   3.853
122        1.267   2.579   0.000   3.846
123        1.257   2.574   0.000   3.831
124        1.264   2.587   0.000   3.851
125        1.261   2.572   0.000   3.834
126        1.257   2.575   0.000   3.832
127        1.267   2.583   0.000   3.850
128        1.265   2.572   0.000   3.837
129        1.264   2.581   0.000   3.845
130        1.269   2.574   0.000   3.843
131        1.262   2.586   0.000   3.848
132        1.263   2.587   0.000   3.851
133        1.267   2.574   0.000   3.841
134        1.264   2.585   0.000   3.849
135        1.265   2.580   0.000   3.845
136        1.264   2.589   0.000   3.853
137        1.268   2.582   0.000   3.851
138        1.265   2.589   0.000   3.854
139        1.265   2.585   0.000   3.850
140        1.266   2.578   0.000   3.844
141        1.265   2.586   0.000   3.851
142        1.270   2.577   0.000   3.847
143        1.262   2.592   0.000   3.854
144        1.265   2.581   0.000   3.847
145        1.263   2.586   0.000   3.849
146        1.266   2.576   0.000   3.841
147        1.264   2.586   0.000   3.850
148        1.262   2.584   0.000   3.846
149        1.269   2.576   0.000   3.844
150        1.264   2.583   0.000   3.846
151        1.265   2.572   0.000   3.838
152        1.267   2.569   0.000   3.836
153        1.263   2.583   0.000   3.846
154        1.267   2.577   0.000   3.844
155        1.263   2.582   0.000   3.845
156        1.264   2.580   0.000   3.843
157        1.267   2.581   0.000   3.848
158        1.264   2.581   0.000   3.844
159        1.267   2.572   0.000   3.839
160        1.279   2.568   0.000   3.847
161        1.279   2.568   0.000   3.846
162        1.280   2.562   0.000   3.841
163        1.279   2.568   0.000   3.847
164        1.278   2.566   0.000   3.845
165        1.281   2.565   0.000   3.846
166        1.280   2.567   0.000   3.847
167        1.278   2.560   0.000   3.839
168        1.282   2.568   0.000   3.850
169        1.279   2.570   0.000   3.849
170        1.279   2.566   0.000   3.845
171        1.281   2.571   0.000   3.852
172        1.279   2.569   0.000   3.848
173        1.282   2.567   0.000   3.849
174        1.281   2.572   0.000   3.854
175        1.280   2.567   0.000   3.846
176        1.278   2.559   0.000   3.837
177        1.279   2.567   0.000   3.847
178        1.280   2.565   0.000   3.846
179        1.279   2.566   0.000   3.845
180        1.279   2.568   0.000   3.847
181        1.280   2.562   0.000   3.842
182        1.279   2.566   0.000   3.845
183        1.278   2.566   0.000   3.844
184        1.279   2.568   0.000   3.847
185        1.281   2.567   0.000   3.848
186        1.279   2.569   0.000   3.849
187        1.279   2.568   0.000   3.847
188        1.278   2.562   0.000   3.840
189        1.280   2.569   0.000   3.849
190        1.281   2.566   0.000   3.847
191        1.279   2.568   0.000   3.847
192        1.279   2.567   0.000   3.846
193        1.279   2.567   0.000   3.845
194        1.280   2.562   0.000   3.842
195        1.279   2.567   0.000   3.846
196        1.279   2.566   0.000   3.845
197        1.281   2.565   0.000   3.846
198        1.280   2.566   0.000   3.846
199        1.279   2.561   0.000   3.840
200        1.279   2.559   0.000   3.838
201        1.279   2.567   0.000   3.845
202        1.280   2.563   0.000   3.843
203        1.279   2.563   0.000   3.842
204        1.279   2.563   0.000   3.842
205        1.280   2.565   0.000   3.845
206        1.279   2.567   0.000   3.845
207        1.279   2.559   0.000   3.838
208        1.591   3.631   0.000   5.221
209        1.593   3.624   0.000   5.218
210        1.591   3.629   0.000   5.219
211        1.613   3.126   0.000   4.740
------------------------------------------------
tot      208.504 410.443   8.729 627.676
 


 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   0.001
  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       -0.006   0.056   1.737   1.788
 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   0.002   0.000   0.002
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000   0.003   0.000   0.003
 44        0.000   0.001   0.000   0.001
 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   0.001   0.000   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.002
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.001
 54        0.000   0.001   0.000   0.002
 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   0.001   0.000   0.001
 60        0.000   0.000   0.000   0.001
 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        0.002   0.003   0.000   0.005
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.002   0.005   0.000   0.007
 76        0.000   0.000   0.000   0.000
 77        0.002   0.003   0.000   0.005
 78        0.002   0.005   0.000   0.007
 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   0.001   0.000   0.001
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.001   0.000   0.001
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.001
102        0.000   0.001   0.000   0.001
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        0.023   0.075   0.000   0.098
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.023   0.082   0.000   0.106
124        0.000   0.000   0.000   0.000
125        0.023   0.075   0.000   0.098
126        0.024   0.081   0.000   0.104
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        0.002   0.005   0.000   0.006
153       -0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.002   0.008   0.000   0.010
156        0.002   0.009   0.000   0.010
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.000   0.000   0.000
159        0.002   0.006   0.000   0.007
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        0.002   0.001   0.000   0.003
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.002   0.002   0.000   0.004
172        0.000   0.000   0.000   0.000
173        0.002   0.001   0.000   0.003
174        0.002   0.000   0.000   0.003
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   0.011   0.000   0.011
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.016   0.000   0.017
204        0.000   0.018   0.000   0.018
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207        0.000   0.013   0.000   0.013
208       -0.000   0.000   0.000   0.000
209        0.001   0.016   0.000   0.017
210        0.000   0.000   0.000   0.000
211        0.014   1.207   0.000   1.221
------------------------------------------------
tot        0.127   1.713   1.738   3.578
 
    FORLOC:  cpu time    0.2345: real time    0.2347
    FORNL :  cpu time   12.8301: real time   12.8346
    STRESS:  cpu time   17.4860: real time   17.4909
    FORCOR:  cpu time    0.8899: real time    0.8908
    OFIELD:  cpu time    0.0016: real time    0.0019

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -14.45583

 E6    (eV) :    -9.8735
 E8    (eV) :    -4.5823
 % E8        : 31.70
    FORVDW:  cpu time    1.6857: real time    1.7443

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   544.91212   544.91212   544.91212
  Ewald   14074.55325 17414.78339 18849.48391   -13.39584  -932.53565   -94.04178
  Hartree 26378.59791 29093.02219 31007.12021    -6.86314  -658.84249    -5.92055
  E(xc)   -3556.16959 -3553.54594 -3555.63504    -0.04594    -1.25157    -0.57390
  Local  -51466.75265-57468.83696-60861.81147    19.54592  1569.99718    91.72359
  n-local -1236.44835 -1240.95442 -1238.47253     0.01498     3.32274     2.57304
  augment   313.77272   307.93365   315.14118    -0.02387    -0.14738    -0.11779
  Kinetic 14965.51308 14912.05825 14956.20249     0.85257    19.40278     6.35456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.74658    -6.77523    -6.69973    -0.00425    -0.06650    -0.01451
  -------------------------------------------------------------------------------------
  Total      11.23191     2.59704    10.24114     0.08043    -0.12089    -0.01734
  in kB       2.71057     0.62674     2.47147     0.01941    -0.02917    -0.00419
  external pressure =        1.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6639.00
      direct lattice vectors                 reciprocal lattice vectors
    18.634100000  0.000000000  0.000000000     0.053665055  0.000056947  0.000037689
    -0.020225922 19.060189269  0.000000000     0.000000000  0.052465376  0.000033279
    -0.013115075 -0.011856641 18.692491639     0.000000000  0.000000000  0.053497416

  length of vectors
    18.634100000 19.060200000 18.692500000     0.053665098  0.052465387  0.053497416


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.323E+03 -.229E+02 -.125E+02   0.319E+03 0.220E+02 0.119E+02   0.484E+01 0.848E+00 0.597E+00
   -.748E+01 0.578E+02 -.363E+03   0.744E+01 -.582E+02 0.358E+03   0.375E-01 0.441E+00 0.511E+01
   0.184E+02 -.326E+03 -.209E+02   -.176E+02 0.322E+03 0.204E+02   -.794E+00 0.498E+01 0.537E+00
   0.158E+02 -.237E+01 -.111E+03   -.160E+02 0.263E+01 0.110E+03   0.155E+00 -.325E+00 0.152E+01
   0.139E+02 -.531E+01 0.111E+03   -.147E+02 0.535E+01 -.110E+03   0.898E+00 -.454E-01 -.166E+01
   0.135E+01 0.121E+03 0.170E+02   -.124E+01 -.120E+03 -.174E+02   -.131E+00 -.180E+01 0.531E+00
   -.114E+03 0.142E+02 -.507E+01   0.112E+03 -.148E+02 0.504E+01   0.156E+01 0.749E+00 0.444E-01
   0.111E+03 0.104E+02 -.376E+01   -.110E+03 -.106E+02 0.397E+01   -.150E+01 0.245E+00 -.246E+00
   0.118E+02 -.113E+03 -.189E+01   -.121E+02 0.112E+03 0.210E+01   0.318E+00 0.163E+01 -.242E+00
   0.165E+02 0.107E+03 -.831E+01   -.171E+02 -.106E+03 0.813E+01   0.714E+00 -.140E+01 0.233E+00
   0.226E+01 0.448E+01 -.110E+03   -.237E+01 -.486E+01 0.109E+03   0.139E+00 0.447E+00 0.153E+01
   0.314E+01 0.105E+02 0.108E+03   -.300E+01 -.112E+02 -.107E+03   -.164E+00 0.849E+00 -.159E+01
   0.126E+03 0.124E+02 0.142E+02   -.125E+03 -.126E+02 -.146E+02   -.169E+01 0.256E+00 0.493E+00
   -.128E+03 0.139E+02 0.172E+02   0.126E+03 -.140E+02 -.176E+02   0.182E+01 0.116E+00 0.457E+00
   -.751E+00 -.340E+03 0.593E+02   0.840E+00 0.343E+03 -.602E+02   -.962E-01 -.295E+01 0.908E+00
   0.451E+02 -.469E+02 0.432E+02   -.475E+02 0.493E+02 -.481E+02   0.238E+01 -.241E+01 0.491E+01
   -.513E+02 0.469E+02 -.425E+02   0.537E+02 -.492E+02 0.474E+02   -.242E+01 0.236E+01 -.491E+01
   0.498E+02 0.512E+02 -.410E+02   -.522E+02 -.536E+02 0.459E+02   0.244E+01 0.242E+01 -.488E+01
   -.499E+02 -.471E+02 0.421E+02   0.524E+02 0.496E+02 -.469E+02   -.249E+01 -.250E+01 0.481E+01
   -.485E+02 -.482E+02 -.431E+02   0.510E+02 0.507E+02 0.479E+02   -.254E+01 -.250E+01 -.480E+01
   0.441E+02 0.450E+02 0.437E+02   -.463E+02 -.472E+02 -.487E+02   0.218E+01 0.218E+01 0.507E+01
   -.473E+02 0.446E+02 0.433E+02   0.497E+02 -.468E+02 -.483E+02   -.235E+01 0.218E+01 0.500E+01
   0.515E+02 -.516E+02 -.399E+02   -.541E+02 0.541E+02 0.446E+02   0.264E+01 -.257E+01 -.471E+01
   -.513E+02 0.418E+02 0.432E+02   0.537E+02 -.467E+02 -.456E+02   -.245E+01 0.485E+01 0.243E+01
   0.427E+02 -.434E+02 -.449E+02   -.449E+02 0.484E+02 0.472E+02   0.220E+01 -.506E+01 -.231E+01
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   0.632E+02 0.398E+03 0.653E+02   -.823E+02 -.430E+03 -.760E+02   0.191E+02 0.317E+02 0.108E+02
   0.663E+02 -.445E+03 -.982E+02   -.534E+02 0.482E+03 0.104E+03   -.129E+02 -.372E+02 -.616E+01
   -.685E+01 -.367E+03 0.171E+03   0.277E+02 0.398E+03 -.185E+03   -.209E+02 -.310E+02 0.136E+02
   0.455E+02 0.422E+03 -.547E+02   -.646E+02 -.454E+03 0.649E+02   0.191E+02 0.320E+02 -.102E+02
   -.378E+03 -.892E+02 0.709E+02   0.408E+03 0.101E+03 -.916E+02   -.297E+02 -.120E+02 0.208E+02
   0.388E+03 0.559E+02 -.751E+02   -.418E+03 -.694E+02 0.953E+02   0.300E+02 0.135E+02 -.203E+02
   0.431E+03 -.186E+02 -.302E+02   -.466E+03 0.254E+02 0.450E+02   0.352E+02 -.680E+01 -.148E+02
   -.398E+03 0.512E+02 0.641E+02   0.429E+03 -.634E+02 -.837E+02   -.308E+02 0.122E+02 0.195E+02
   0.368E+03 0.693E+02 0.782E+02   -.399E+03 -.819E+02 -.978E+02   0.306E+02 0.126E+02 0.195E+02
   -.444E+03 -.251E+02 -.359E+02   0.477E+03 0.352E+02 0.539E+02   -.329E+02 -.101E+02 -.181E+02
   -.378E+03 0.717E+02 -.862E+02   0.409E+03 -.835E+02 0.105E+03   -.313E+02 0.118E+02 -.193E+02
   0.406E+03 -.399E+02 0.518E+02   -.437E+03 0.509E+02 -.715E+02   0.311E+02 -.110E+02 0.197E+02
   0.558E+02 -.383E+03 0.698E+02   -.659E+02 0.415E+03 -.884E+02   0.101E+02 -.322E+02 0.187E+02
   -.707E+01 0.452E+03 -.287E+02   0.153E+02 -.486E+03 0.459E+02   -.819E+01 0.340E+02 -.173E+02
   0.800E+02 0.363E+03 -.949E+02   -.911E+02 -.394E+03 0.115E+03   0.111E+02 0.309E+02 -.202E+02
   -.630E+02 -.392E+03 0.644E+02   0.758E+02 0.422E+03 -.851E+02   -.128E+02 -.298E+02 0.207E+02
   -.123E+03 0.340E+03 0.882E+02   0.137E+03 -.367E+03 -.111E+03   -.142E+02 0.265E+02 0.231E+02
   0.623E+02 -.384E+03 -.737E+02   -.749E+02 0.414E+03 0.938E+02   0.127E+02 -.305E+02 -.202E+02
   -.214E+02 -.433E+03 -.279E+02   0.287E+02 0.469E+03 0.428E+02   -.729E+01 -.353E+02 -.149E+02
   0.307E+02 0.406E+03 0.516E+02   -.395E+02 -.438E+03 -.707E+02   0.884E+01 0.322E+02 0.192E+02
   -.536E+02 -.528E+02 -.397E+03   0.731E+02 0.649E+02 0.428E+03   -.195E+02 -.121E+02 -.309E+02
   0.668E+02 0.570E+02 0.358E+03   -.861E+02 -.680E+02 -.389E+03   0.194E+02 0.110E+02 0.314E+02
   0.487E+02 -.474E+02 0.412E+03   -.689E+02 0.597E+02 -.442E+03   0.203E+02 -.123E+02 0.305E+02
   -.685E+02 0.521E+02 -.364E+03   0.882E+02 -.629E+02 0.396E+03   -.197E+02 0.108E+02 -.315E+02
   -.477E+02 0.244E+02 0.389E+03   0.671E+02 -.347E+02 -.421E+03   -.194E+02 0.103E+02 0.317E+02
   0.381E+02 -.480E+02 -.413E+03   -.538E+02 0.566E+02 0.447E+03   0.157E+02 -.858E+01 -.344E+02
   0.538E+02 0.409E+02 -.382E+03   -.738E+02 -.526E+02 0.413E+03   0.200E+02 0.117E+02 -.310E+02
   -.774E+02 -.945E+02 0.357E+03   0.990E+02 0.108E+03 -.386E+03   -.217E+02 -.137E+02 0.283E+02
   0.372E+03 0.111E+03 -.151E+03   -.397E+03 -.134E+03 0.167E+03   0.254E+02 0.234E+02 -.157E+02
   -.395E+03 -.615E+02 0.723E+02   0.426E+03 0.805E+02 -.838E+02   -.315E+02 -.190E+02 0.115E+02
   -.427E+03 -.393E+02 -.582E+02   0.460E+03 0.576E+02 0.691E+02   -.324E+02 -.183E+02 -.109E+02
   0.432E+03 0.756E+02 0.814E+02   -.464E+03 -.941E+02 -.921E+02   0.317E+02 0.185E+02 0.107E+02
   -.424E+03 0.882E+02 0.101E+03   0.455E+03 -.107E+03 -.113E+03   -.312E+02 0.186E+02 0.117E+02
   0.436E+03 -.235E+02 -.378E+02   -.470E+03 0.398E+02 0.473E+02   0.339E+02 -.163E+02 -.953E+01
   0.384E+03 -.658E+02 0.754E+02   -.415E+03 0.861E+02 -.881E+02   0.302E+02 -.203E+02 0.127E+02
   -.404E+03 0.994E+02 -.132E+03   0.432E+03 -.122E+03 0.146E+03   -.277E+02 0.222E+02 -.142E+02
   0.135E+03 -.198E+02 -.191E+02   -.135E+03 0.199E+02 0.192E+02   0.925E+00 -.142E+00 -.132E+00
   -.138E+01 0.121E+03 0.162E+03   0.137E+01 -.120E+03 -.164E+03   0.957E-02 -.428E+00 0.130E+01
   0.141E+02 0.109E+03 -.199E+02   -.141E+02 -.110E+03 0.200E+02   0.760E-01 0.812E+00 -.154E+00
   -.289E+01 -.744E+03 0.987E+01   0.305E+01 0.765E+03 -.985E+01   -.159E+00 -.209E+02 -.196E-01
 -----------------------------------------------------------------------------------------------
   -.105E+02 0.255E+02 -.560E+01   0.109E-12 -.216E-11 -.140E-11   0.105E+02 -.255E+02 0.559E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.82825     18.74238     18.20649        -0.000752     -0.001081      0.004130
      0.01259     18.86182     11.79455         0.000593     -0.001150      0.002137
      0.42554     12.12452     18.21496        -0.002174     -0.003153      0.004437
      9.23135      0.09884      2.60968        -0.000015     -0.004594      0.000938
      9.24556      0.04076     16.16443         0.000901     -0.003891     -0.001919
     18.56563     16.46142      9.31936         0.000259      0.010948     -0.000949
      2.52793      9.49416      0.01200        -0.000048      0.001823     -0.000534
     15.98631      9.49702      0.03552         0.001082      0.002583     -0.000208
      9.25685      2.67334      0.02695        -0.001543     -0.005222     -0.000989
      9.24332     16.57788      0.03242        -0.000357     -0.001082     -0.000495
     18.55856      9.57844      2.61364         0.000054     -0.001927     -0.000107
     18.56751      9.50428     16.14388         0.000675     -0.001643      0.001215
     16.11970      0.00248      9.36034        -0.007538     -0.000105     -0.000901
      2.43271     19.04724      9.30089         0.006685      0.000923     -0.000299
     18.60703      2.90060      9.33949        -0.001089     -0.013633      0.001098
     13.67093      5.08051      1.99360        -0.000462     -0.001990      0.000834
      5.11338     13.80946     16.59096        -0.006982      0.002448      0.002250
     13.42116     13.79459     16.61626         0.007765      0.003134      0.003003
      5.01821      5.29454      2.11975        -0.002257     -0.003820     -0.000058
      4.99243      5.15057     16.64147        -0.002749     -0.003847     -0.001670
     13.56882     14.04492      1.90027         0.005481     -0.000400     -0.000696
      5.08755     13.89825      2.01313        -0.004526     -0.001505      0.000284
     13.49914      5.20894     16.59603         0.006937     -0.005596      0.004888
      4.95063      2.06914     13.62541         0.000706     -0.003421      0.003691
     13.56352     17.05806      4.99085         0.002162      0.000914     -0.002040
     13.39344     16.80396     13.52588         0.006345      0.005274      0.005195
      4.87147      2.09627      5.00688         0.007640      0.001740     -0.000195
      5.18395     16.76608      5.23082        -0.005788      0.005678     -0.006235
     13.80480      1.93097     13.80589        -0.003726     -0.001589      0.004540
     13.61104      2.08185      5.09416        -0.003920     -0.002140     -0.005228
      4.99112     16.95121     13.64405        -0.001831      0.001948      0.001260
      1.97805     13.89468      5.01124        -0.005363      0.005690     -0.000628
     16.56997      5.23557     13.56756         0.004726     -0.002278      0.004457
     16.59291     13.91942     13.69116         0.005545      0.005545     -0.000034
      1.98789      5.29998      5.19332        -0.001027      0.002179     -0.003511
     16.72224      5.07063      5.04238        -0.003199      0.005967     -0.001378
      2.11131     13.74447     13.48760        -0.005808      0.006720      0.000846
      1.82544      5.04640     13.71503        -0.003863      0.000113      0.002148
     16.38152     13.80154      5.16318         0.008074      0.006536     -0.002744
     14.10699      4.64146      2.88989        -0.006075      0.002570     -0.011202
      4.67319     14.24352     15.69395        -0.006506      0.003770      0.001629
     13.86507     14.23372     15.72354         0.007702      0.004914      0.002423
      4.56293      4.83592      2.99662         0.004824     -0.001113     -0.010881
      4.52845      4.69250     15.76877        -0.000259      0.000699      0.008147
     13.97123     14.44237      2.83145         0.005128      0.001394     -0.001269
      4.65820     14.29993      2.93036        -0.004808      0.001056     -0.000606
     13.98220      4.74188     15.73868         0.004749     -0.002081      0.010554
      4.50435      2.95578     14.07399         0.002113     -0.003672      0.010508
     13.96472     16.13512      4.57470         0.003023      0.001899     -0.002948
     13.84957     15.92800     13.98460         0.005873      0.006233      0.005424
      4.48068      3.03658      4.62064         0.008208     -0.001216     -0.008987
      4.71331     15.91352      4.74357        -0.005173      0.004939     -0.005460
     14.15743      2.89362     14.17429        -0.002660     -0.003921      0.010231
     14.07124      2.95536      4.63429        -0.006131     -0.001337     -0.013329
      4.60476     16.01079     14.03424        -0.002846      0.003278      0.002526
      2.90957     14.30026      4.61882        -0.005604      0.003927     -0.001912
     15.71085      4.75731     14.03672         0.001207     -0.003249      0.011774
     15.65196     14.30740     14.07951         0.006699      0.005007      0.002196
      2.85712      4.84018      4.72462         0.004468     -0.004426     -0.007365
     15.82253      4.63976      4.60464        -0.006405      0.001709     -0.009440
      2.98305     14.20822     13.94730        -0.006030      0.004716      0.001958
      2.74502      4.63197     14.12631         0.001116     -0.002223      0.010521
     15.55045     14.30443      4.67045         0.006924      0.004253     -0.003196
     12.32294      2.93092      2.88697         0.000177     -0.000643      0.002263
      6.27533     16.13622     15.83347        -0.002180      0.000747      0.000632
     12.10559     15.98336     15.71760         0.005311      0.002432      0.003750
      6.21027      2.98612      2.86525         0.000004     -0.001796      0.004474
      6.32524      2.99158     15.74844        -0.000048     -0.002617     -0.002622
     12.37935     16.34772      2.70974         0.001322     -0.001795      0.000115
      6.46648     16.00516      3.02268        -0.004107      0.000286     -0.003126
     12.40235      2.84498     15.91930         0.001706     -0.004035      0.000402
      2.68076      2.85300     12.40878        -0.003193     -0.002479      0.006630
     15.61245     16.07880      6.40586         0.003869      0.003750     -0.003794
     15.68601     16.09686     12.35699         0.003500      0.005090      0.003263
      2.76046      2.99276      6.38137         0.003000     -0.008949      0.002561
      2.90660     16.01033      6.41748        -0.004892      0.005909     -0.005483
     15.92167      2.87050     12.44432         0.000776      0.001855      0.003715
     15.80798      2.92248      6.38702        -0.001107     -0.008945     -0.001229
      2.84866     16.07522     12.31424        -0.001486      0.003216      0.001535
      2.77657     12.68128      2.75930        -0.002273      0.000863      0.001923
     15.61323      6.60270     15.69418         0.002730     -0.005265      0.002133
     15.73800     12.61928     15.89049         0.003916      0.002840     -0.000303
      2.89720      6.66355      3.03845         0.003363     -0.003127     -0.000956
     15.85175      6.38652      2.83942        -0.007342      0.002152      0.002088
      2.96884     12.44595     15.68671        -0.004937      0.004813      0.001061
      2.73207      6.39438     15.86982         0.002056     -0.001018     -0.001659
     15.61507     12.58137      2.89495         0.005257      0.004145     -0.001236
     13.51690      3.51867      3.47992         0.003823     -0.007057      0.007914
      5.18414     15.43684     15.16917        -0.004728      0.002433      0.001910
     13.26924     15.34543     15.11455         0.007550      0.004156      0.004719
      5.07286      3.63534      3.50427        -0.005535     -0.004666      0.007557
      5.10765      3.56034     15.18229        -0.004977     -0.009357     -0.006486
     13.44684     15.61832      3.38315         0.003941      0.000655     -0.000971
      5.27528     15.37636      3.58118        -0.005360      0.002267     -0.003048
     13.52401      3.50771     15.26086         0.005954     -0.008519     -0.000450
      3.32277      3.49259     13.55155        -0.009705     -0.007096      0.001225
     15.02303     15.48236      5.21333         0.005294      0.003355     -0.003307
     15.04408     15.41345     13.47306         0.006540      0.005246      0.004361
      3.37532      3.63904      5.22876        -0.006486      0.005990     -0.005291
      3.52802     15.38115      5.25823        -0.005382      0.005341     -0.004676
     15.24986      3.52085     13.56508         0.007485     -0.007063      0.000828
     15.22442      3.51674      5.19193         0.005123      0.000163     -0.005811
      3.50135     15.40191     13.43037        -0.004088      0.003941      0.002280
      3.47172     13.76558      3.45135        -0.004253      0.002250      0.000080
     15.08136      5.36324     15.13183         0.007829     -0.008752      0.000774
     15.06282     13.72088     15.20747         0.006140      0.004526      0.001937
      3.45354      5.43701      3.60566        -0.006106     -0.003963      0.004814
     15.25784      5.20403      3.45425         0.002848     -0.002002      0.008222
      3.56946     13.63353     15.08295        -0.005781      0.005002      0.002002
      3.34675      5.22791     15.24178        -0.005944     -0.005983     -0.005034
     15.02585     13.78498      3.47898         0.006399      0.003951     -0.001180
     10.65711      1.66400      2.56317         0.005139     -0.005396     -0.003029
      7.74874     17.58893     16.27134         0.000501     -0.002770     -0.001446
     10.64391     17.44881     16.19334         0.001773     -0.002024      0.001188
      7.74837      1.59125      2.45179        -0.004101     -0.002895      0.000655
      7.98563      1.72073     16.08429        -0.002974     -0.004707     -0.001330
     10.83935     17.76401      2.35812        -0.001453     -0.004997      0.001566
      8.00076     17.42612      2.68118        -0.002807     -0.002119     -0.003389
     10.94312      1.39576     16.46081         0.001903     -0.004559      0.000806
      1.38659      2.52494     10.77566        -0.001199     -0.000338      0.004483
     16.93327     16.45446      8.01185         0.001627      0.003397     -0.002708
     17.11797     16.66666     10.90406         0.002396      0.005202      0.001903
      1.43700      2.57791      7.96646         0.006596     -0.000951     -0.001081
      1.53003     16.45344      7.96014        -0.003241      0.005947     -0.005233
     17.20498      2.55568     10.80150        -0.004815      0.004151      0.003033
     17.11727      2.56913      7.99743        -0.008437     -0.000276     -0.005332
      1.41874     16.58863     10.83982         0.000278      0.001972     -0.000844
      2.20064     11.24747      1.29481        -0.000664      0.000081      0.002856
     15.93815      8.21366     17.03112         0.001481     -0.002898      0.004478
     16.15106     11.07573     17.28520         0.000740      0.001306     -0.001312
      2.57063      8.30544      1.73769        -0.000189     -0.004505     -0.003488
     16.17317      8.00880      1.51801        -0.003463      0.000518      0.000174
      2.57487     10.86131     17.04608        -0.003521      0.004848      0.001514
      2.35632      7.98063     17.22155         0.002665      0.000310      0.000827
     15.98716     10.94354      1.60019         0.004448      0.004930     -0.001145
      7.78745      2.56408      1.52052        -0.001875     -0.005736     -0.000829
     10.54075     16.42404     17.07207         0.001784     -0.001959      0.001106
      7.71817     16.69056     17.27358         0.001935     -0.003491     -0.002138
     10.70126      2.57410      1.57210         0.000005     -0.003241     -0.000095
     11.00502     17.02613      1.23823        -0.003043     -0.006502      0.002470
      7.95650      2.65880     17.05433        -0.001271     -0.003745     -0.002750
     10.81067      2.47164     17.26953         0.002071     -0.003904     -0.000356
      8.09887     16.44964      1.75427        -0.002407     -0.003199     -0.001949
     16.93962     10.96162      2.55381         0.003556      0.001913     -0.000254
      1.40332      7.99426     16.26777         0.002467     -0.002436      0.001508
      1.57557     10.90359     16.13134        -0.001938      0.001565     -0.000467
     17.11880      8.04221      2.47754        -0.003177     -0.000941     -0.001505
     16.86600      8.27231     16.05036         0.001730     -0.006644      0.005082
      1.33689     11.17792      2.33439         0.001071     -0.003481      0.004118
      1.61190      8.31316      2.68979        -0.001308     -0.006664     -0.006720
     17.22097     11.21073     16.46941         0.000273     -0.001799     -0.002410
     16.48724      1.42858     10.98201        -0.007354      0.006528     -0.012056
      2.48313     17.40918      7.95009        -0.002040      0.004458     -0.005958
      2.38265     17.53568     10.84847         0.003935     -0.000211     -0.001539
     16.12665      1.65287      8.05876        -0.004885      0.009681     -0.014286
      2.39862      1.62975      7.97158         0.005100      0.011766     -0.012319
     16.08864     17.53953     10.85993        -0.003728     -0.000371     -0.000881
     16.02158     17.44912      7.96823         0.000683      0.002125     -0.004517
      2.19359      1.44978     10.88250         0.003015      0.005926     -0.007021
     11.66531      1.86363      3.39621         0.000272     -0.006631     -0.003114
      6.85133     17.26358     15.35676        -0.002046     -0.000426      0.000735
     11.62634     17.19031     15.33672         0.003817      0.000655      0.003580
      6.76761      1.83410      3.30440         0.003440     -0.003230      0.000077
      6.97003      1.90995     15.25612        -0.001541     -0.004951     -0.001993
     11.68109     17.36295      3.28549         0.001594     -0.002302      0.000223
      6.98880     17.16575      3.48649        -0.003884     -0.000060     -0.004482
     11.94790      1.61209     15.60743         0.002671     -0.003919      0.000558
      1.66120      3.40786     11.71180        -0.007288     -0.006287      0.009550
     16.69600     15.58692      7.04434         0.003941      0.003812     -0.002863
     16.88509     15.75463     11.84102         0.006017      0.007945      0.005943
      1.64070      3.43652      6.99115        -0.001037     -0.000331      0.001918
      1.77566     15.56879      7.01008        -0.005302      0.006678     -0.005399
     16.88098      3.46403     11.69386         0.001952     -0.004846      0.006128
     16.94036      3.36990      6.97143         0.002264     -0.002770      0.001346
      1.68987     15.66687     11.75180        -0.002398      0.004018      0.001753
      3.10978     12.19367      1.54413        -0.003406      0.002344      0.001745
     15.14426      7.17925     16.82507        -0.000047     -0.003203      0.003689
     15.21722     11.94112     16.94425         0.003088      0.004188     -0.000010
      3.38432      7.28115      1.93745         0.000993      0.000508     -0.000396
     15.36921      6.97931      1.72305        -0.004830      0.005191      0.001991
      3.45200     11.81825     16.78674        -0.005470      0.007148      0.002421
      3.19899      6.98819     16.99236         0.003596      0.000723     -0.000904
     15.14901     11.95232      1.79136         0.006455      0.005704     -0.001701
      6.83356      3.44808      1.75870         0.001743     -0.003592     -0.000274
     11.44294     15.50227     16.79486         0.004994     -0.000286      0.002633
      6.80422     15.76988     17.02081        -0.000463     -0.002188     -0.000883
     11.73995      3.37633      1.75115        -0.005099     -0.000110      0.001512
     11.97830     16.13064      1.44197        -0.001319     -0.004853      0.001396
      6.92914      3.46380     16.86226         0.001629     -0.003087     -0.003965
     11.70467      3.38398     16.95114        -0.000013     -0.004179      0.000596
      7.14621     15.55171      1.94832        -0.003610     -0.002296     -0.001915
     16.72873     11.97894      3.37332         0.004206      0.002616      0.000477
      1.61778      7.00881     15.41169         0.000069      0.001228      0.001700
      1.80348     11.89243     15.27540        -0.002904      0.001839     -0.000670
     16.93796      7.03528      3.31528        -0.003336      0.003548     -0.000247
     16.68028      7.27190     15.20408         0.004521     -0.003191      0.006060
      1.67444     12.05968      3.25383         0.000436     -0.002197      0.004317
      1.79981      7.29713      3.51288        -0.001805     -0.001817     -0.005657
     16.97945     12.18318     15.58819         0.002301     -0.000796     -0.001786
     15.67356      1.60980     12.02449        -0.011478      0.001386     -0.004776
      3.35620     17.15018      6.99247        -0.004113      0.004844     -0.005693
      3.28633     17.23511     11.76805         0.000951      0.000143     -0.001115
     15.29682      1.85733      7.04865         0.008152     -0.003634      0.003788
      3.23624      1.87187      6.97702        -0.008981      0.000018      0.007451
     15.18320     17.20593     11.76103        -0.000389     -0.000683     -0.001528
     15.18374     17.23236      6.96978         0.003382      0.002528     -0.004270
      3.01394      1.63796     11.91506         0.005898      0.000978     -0.003033
      9.14888      0.08643      0.01084         0.000527     -0.007309     -0.000672
     18.58013     18.98905      9.12102        -0.000487      0.005224      0.006652
     18.57932      9.47609      0.00811         0.000549     -0.000621      0.000454
     18.61767      4.60256      9.35453        -0.001647      0.007194      0.002933
 -----------------------------------------------------------------------------------
    total drift:                               -0.004040      0.001543     -0.003672


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1585.10435153 eV

  energy  without entropy=    -1585.10435153  energy(sigma->0) =    -1585.10435153
 


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


    POTLOK:  cpu time    0.7861: real time    0.7865


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


 stress matrix after NEB project (eV)
     11.23191      0.08043     -0.01734
      0.08043      2.59704     -0.12089
     -0.01734     -0.12089     10.24114
  FORCES: max atom, RMS     0.017935    0.007347
  FORCE total and by dimension    0.106727    0.014286
  Stress total and by dimension   15.421550   11.231909
 writing wavefunctions
     LOOP+:  cpu time  110.7869: real time  110.9379
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.029   5.966   0.000   5.995
  2        0.027   5.964   0.000   5.991
  3        0.027   5.965   0.000   5.992
  4        0.144   0.150   0.054   0.348
  5        0.142   0.147   0.052   0.340
  6        0.146   0.156   0.057   0.359
  7        0.142   0.146   0.052   0.340
  8        0.143   0.149   0.053   0.346
  9        0.146   0.154   0.056   0.355
 10        0.147   0.155   0.056   0.358
 11        0.144   0.150   0.054   0.347
 12        0.142   0.147   0.052   0.342
 13        0.142   0.149   0.053   0.344
 14        0.141   0.148   0.053   0.342
 15        0.456   0.637   8.138   9.232
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.686
 30        0.638   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.686
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.685
 37        0.638   0.048   0.000   0.686
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.774   0.000   2.645
 41        0.869   1.771   0.000   2.641
 42        0.869   1.771   0.000   2.640
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.642
 45        0.869   1.772   0.000   2.640
 46        0.868   1.771   0.000   2.639
 47        0.870   1.771   0.000   2.641
 48        0.870   1.774   0.000   2.644
 49        0.871   1.776   0.000   2.647
 50        0.872   1.777   0.000   2.648
 51        0.871   1.776   0.000   2.647
 52        0.872   1.775   0.000   2.647
 53        0.870   1.774   0.000   2.644
 54        0.870   1.775   0.000   2.645
 55        0.872   1.776   0.000   2.648
 56        0.870   1.772   0.000   2.641
 57        0.870   1.770   0.000   2.639
 58        0.869   1.771   0.000   2.641
 59        0.869   1.770   0.000   2.639
 60        0.870   1.771   0.000   2.641
 61        0.869   1.772   0.000   2.641
 62        0.870   1.772   0.000   2.641
 63        0.870   1.771   0.000   2.641
 64        0.876   1.776   0.000   2.651
 65        0.875   1.780   0.000   2.655
 66        0.876   1.774   0.000   2.650
 67        0.875   1.777   0.000   2.652
 68        0.875   1.776   0.000   2.651
 69        0.877   1.770   0.000   2.647
 70        0.875   1.776   0.000   2.651
 71        0.876   1.770   0.000   2.646
 72        0.875   1.771   0.000   2.646
 73        0.875   1.778   0.000   2.653
 74        0.876   1.776   0.000   2.652
 75        0.874   1.774   0.000   2.648
 76        0.875   1.777   0.000   2.652
 77        0.875   1.772   0.000   2.646
 78        0.874   1.776   0.000   2.650
 79        0.876   1.774   0.000   2.650
 80        0.875   1.766   0.000   2.641
 81        0.874   1.775   0.000   2.649
 82        0.875   1.771   0.000   2.646
 83        0.874   1.772   0.000   2.646
 84        0.875   1.776   0.000   2.651
 85        0.875   1.768   0.000   2.643
 86        0.874   1.775   0.000   2.649
 87        0.874   1.773   0.000   2.647
 88        0.863   1.793   0.000   2.656
 89        0.864   1.791   0.000   2.655
 90        0.863   1.793   0.000   2.656
 91        0.864   1.792   0.000   2.655
 92        0.863   1.789   0.000   2.653
 93        0.863   1.793   0.000   2.656
 94        0.863   1.790   0.000   2.653
 95        0.862   1.790   0.000   2.653
 96        0.862   1.792   0.000   2.654
 97        0.864   1.790   0.000   2.654
 98        0.864   1.792   0.000   2.656
 99        0.863   1.790   0.000   2.653
100        0.864   1.791   0.000   2.655
101        0.862   1.790   0.000   2.652
102        0.863   1.791   0.000   2.654
103        0.863   1.792   0.000   2.656
104        0.861   1.787   0.000   2.648
105        0.863   1.785   0.000   2.648
106        0.862   1.786   0.000   2.648
107        0.862   1.786   0.000   2.648
108        0.863   1.788   0.000   2.651
109        0.861   1.788   0.000   2.649
110        0.863   1.787   0.000   2.650
111        0.862   1.785   0.000   2.647
112        1.266   2.585   0.000   3.851
113        1.264   2.587   0.000   3.851
114        1.265   2.575   0.000   3.841
115        1.264   2.587   0.000   3.851
116        1.262   2.586   0.000   3.848
117        1.270   2.576   0.000   3.846
118        1.264   2.583   0.000   3.847
119        1.264   2.575   0.000   3.839
120        1.260   2.573   0.000   3.833
121        1.264   2.589   0.000   3.853
122        1.267   2.579   0.000   3.846
123        1.257   2.574   0.000   3.831
124        1.264   2.587   0.000   3.851
125        1.261   2.572   0.000   3.834
126        1.257   2.575   0.000   3.832
127        1.267   2.583   0.000   3.850
128        1.265   2.572   0.000   3.837
129        1.264   2.581   0.000   3.845
130        1.269   2.574   0.000   3.843
131        1.262   2.586   0.000   3.848
132        1.263   2.587   0.000   3.851
133        1.267   2.574   0.000   3.841
134        1.264   2.585   0.000   3.849
135        1.265   2.580   0.000   3.845
136        1.264   2.589   0.000   3.853
137        1.268   2.582   0.000   3.851
138        1.265   2.589   0.000   3.854
139        1.265   2.585   0.000   3.850
140        1.266   2.578   0.000   3.844
141        1.265   2.586   0.000   3.851
142        1.270   2.577   0.000   3.847
143        1.262   2.592   0.000   3.854
144        1.265   2.581   0.000   3.847
145        1.263   2.586   0.000   3.849
146        1.266   2.576   0.000   3.841
147        1.264   2.586   0.000   3.850
148        1.262   2.584   0.000   3.846
149        1.269   2.576   0.000   3.844
150        1.264   2.583   0.000   3.846
151        1.265   2.572   0.000   3.838
152        1.267   2.569   0.000   3.836
153        1.263   2.583   0.000   3.846
154        1.267   2.577   0.000   3.844
155        1.263   2.582   0.000   3.845
156        1.264   2.580   0.000   3.843
157        1.267   2.581   0.000   3.848
158        1.264   2.581   0.000   3.844
159        1.267   2.572   0.000   3.839
160        1.279   2.568   0.000   3.847
161        1.279   2.568   0.000   3.846
162        1.280   2.562   0.000   3.841
163        1.279   2.568   0.000   3.847
164        1.278   2.566   0.000   3.845
165        1.281   2.565   0.000   3.846
166        1.280   2.567   0.000   3.847
167        1.278   2.560   0.000   3.839
168        1.282   2.568   0.000   3.850
169        1.279   2.570   0.000   3.849
170        1.279   2.566   0.000   3.845
171        1.281   2.571   0.000   3.852
172        1.279   2.569   0.000   3.848
173        1.282   2.567   0.000   3.849
174        1.281   2.572   0.000   3.854
175        1.280   2.567   0.000   3.846
176        1.278   2.559   0.000   3.837
177        1.279   2.567   0.000   3.847
178        1.280   2.565   0.000   3.846
179        1.279   2.566   0.000   3.845
180        1.279   2.568   0.000   3.847
181        1.280   2.562   0.000   3.842
182        1.279   2.566   0.000   3.845
183        1.278   2.566   0.000   3.844
184        1.279   2.568   0.000   3.847
185        1.281   2.567   0.000   3.848
186        1.279   2.569   0.000   3.849
187        1.279   2.568   0.000   3.847
188        1.278   2.562   0.000   3.840
189        1.280   2.569   0.000   3.849
190        1.281   2.566   0.000   3.847
191        1.279   2.568   0.000   3.847
192        1.279   2.567   0.000   3.846
193        1.279   2.567   0.000   3.845
194        1.280   2.562   0.000   3.842
195        1.279   2.567   0.000   3.846
196        1.279   2.566   0.000   3.845
197        1.281   2.565   0.000   3.846
198        1.280   2.566   0.000   3.846
199        1.279   2.561   0.000   3.840
200        1.279   2.559   0.000   3.838
201        1.279   2.567   0.000   3.845
202        1.280   2.563   0.000   3.843
203        1.279   2.563   0.000   3.842
204        1.279   2.563   0.000   3.842
205        1.280   2.565   0.000   3.845
206        1.279   2.567   0.000   3.845
207        1.279   2.559   0.000   3.838
208        1.591   3.631   0.000   5.221
209        1.593   3.624   0.000   5.218
210        1.591   3.629   0.000   5.219
211        1.613   3.126   0.000   4.740
------------------------------------------------
tot      208.504 410.443   8.729 627.676
 


 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   0.001
  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       -0.006   0.056   1.737   1.788
 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   0.002   0.000   0.002
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000   0.003   0.000   0.003
 44        0.000   0.001   0.000   0.001
 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   0.001   0.000   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.002
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.001
 54        0.000   0.001   0.000   0.002
 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   0.001   0.000   0.001
 60        0.000   0.000   0.000   0.001
 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        0.002   0.003   0.000   0.005
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.002   0.005   0.000   0.007
 76        0.000   0.000   0.000   0.000
 77        0.002   0.003   0.000   0.005
 78        0.002   0.005   0.000   0.007
 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   0.001   0.000   0.001
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.001   0.000   0.001
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.001
102        0.000   0.001   0.000   0.001
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        0.023   0.075   0.000   0.098
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.023   0.082   0.000   0.106
124        0.000   0.000   0.000   0.000
125        0.023   0.075   0.000   0.098
126        0.024   0.081   0.000   0.104
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        0.002   0.005   0.000   0.006
153       -0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.002   0.008   0.000   0.010
156        0.002   0.009   0.000   0.010
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.000   0.000   0.000
159        0.002   0.006   0.000   0.007
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        0.002   0.001   0.000   0.003
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.002   0.002   0.000   0.004
172        0.000   0.000   0.000   0.000
173        0.002   0.001   0.000   0.003
174        0.002   0.000   0.000   0.003
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   0.011   0.000   0.011
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.016   0.000   0.017
204        0.000   0.018   0.000   0.018
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207        0.000   0.013   0.000   0.013
208       -0.000   0.000   0.000   0.000
209        0.001   0.016   0.000   0.017
210        0.000   0.000   0.000   0.000
211        0.014   1.207   0.000   1.221
------------------------------------------------
tot        0.127   1.713   1.738   3.578
 

 total amount of memory used by VASP on root node   186351. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40480. kBytes
   fftplans  :      14050. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      47676. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      220.138
                            User time (sec):      217.676
                          System time (sec):        2.462
                         Elapsed time (sec):      222.524
  
                   Maximum memory used (kb):      444336.
                   Average memory used (kb):           0.
  
                          Minor page faults:       111177
                          Major page faults:           10
                 Voluntary context switches:        13153
