 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  20:13:37
 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 cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.637  0.984  0.975-
   2  0.003  0.989  0.631- 214 2.68
   3  0.024  0.636  0.975-
   4  0.496  0.005  0.139- 120 2.11 123 2.11 117 2.12 122 2.16 213 2.60  10 3.65   9 3.65
   5  0.497  0.002  0.864- 121 2.10 118 2.11 119 2.18 124 2.19 213 2.54  10 3.61   9 3.65
   6  0.998  0.864  0.498- 126 2.09 129 2.10 132 2.13 127 2.16 214 2.53  13 3.58  14 3.59
   7  0.136  0.498  0.000- 136 2.10 139 2.12 138 2.16 133 2.20 215 2.58  12 3.64
   8  0.859  0.498  0.002- 137 2.11 134 2.12 140 2.13 135 2.15 215 2.59  11 3.64
   9  0.497  0.140  0.001- 141 2.10 146 2.10 144 2.12 147 2.14 213 2.59   4 3.65   5 3.65
  10  0.497  0.869  0.002- 148 2.07 143 2.10 142 2.11 145 2.18 213 2.57   5 3.61   4 3.65
  11  0.997  0.502  0.140- 152 2.11 155 2.11 149 2.13 154 2.15 215 2.61   8 3.64
  12  0.998  0.499  0.863- 153 2.10 150 2.11 151 2.16 156 2.19 215 2.56   7 3.64
  13  0.865  0.000  0.500- 160 2.10 163 2.13 162 2.14 157 2.18 214 2.50   6 3.58
  14  0.132  0.999  0.497- 161 2.11 158 2.12 159 2.16 164 2.17 214 2.50   6 3.59
  15  0.999  0.151  0.499- 216 1.70 128 2.03 131 2.03 125 2.05 130 2.06
  16  0.733  0.267  0.107-  44 1.09
  17  0.275  0.726  0.888-  45 1.09
  18  0.723  0.725  0.890-  46 1.09
  19  0.270  0.277  0.113-  47 1.09
  20  0.269  0.270  0.890-  48 1.09
  21  0.730  0.737  0.101-  49 1.09
  22  0.273  0.730  0.107-  50 1.09
  23  0.727  0.272  0.889-  51 1.09
  24  0.265  0.107  0.729-  52 1.09
  25  0.730  0.895  0.267-  53 1.09
  26  0.722  0.883  0.725-  54 1.09
  27  0.263  0.110  0.268-  55 1.09
  28  0.278  0.881  0.278-  56 1.09
  29  0.742  0.101  0.739-  57 1.09
  30  0.730  0.109  0.271-  58 1.09
  31  0.269  0.890  0.731-  59 1.09
  32  0.106  0.730  0.267-  60 1.09
  33  0.891  0.274  0.726-  61 1.09
  34  0.893  0.732  0.733-  62 1.09
  35  0.107  0.277  0.277-  63 1.09
  36  0.897  0.266  0.270-  64 1.09
  37  0.113  0.723  0.722-  65 1.09
  38  0.098  0.264  0.734-  66 1.09
  39  0.882  0.725  0.275-  67 1.09
  40  0.001  0.322  0.588- 116 1.10
  41  0.943  0.386  0.628- 116 1.10
  42  0.033  0.409  0.603- 116 1.10
  43  0.018  0.352  0.678- 116 1.10
  44  0.756  0.244  0.154-  16 1.09  92 1.40 112 1.40
  45  0.251  0.749  0.840-  17 1.09  93 1.40 113 1.40
  46  0.747  0.748  0.842-  18 1.09  94 1.40 110 1.40
  47  0.245  0.253  0.160-  19 1.09  95 1.40 111 1.40
  48  0.244  0.246  0.843-  20 1.09 114 1.40  96 1.40
  49  0.752  0.758  0.151-  21 1.09  97 1.40 115 1.40
  50  0.250  0.751  0.156-  22 1.09  98 1.40 108 1.40
  51  0.753  0.248  0.843-  23 1.09  99 1.40 109 1.40
  52  0.241  0.154  0.753-  24 1.09  96 1.40 100 1.40
  53  0.752  0.847  0.244-  25 1.09 101 1.40  97 1.40
  54  0.747  0.837  0.750-  26 1.09  94 1.40 102 1.40
  55  0.241  0.159  0.247-  27 1.09  95 1.40 103 1.40
  56  0.252  0.836  0.252-  28 1.09 104 1.40  98 1.40
  57  0.761  0.151  0.759-  29 1.09  99 1.40 105 1.40
  58  0.755  0.155  0.247-  30 1.09  92 1.40 106 1.40
  59  0.248  0.841  0.752-  31 1.09 107 1.40  93 1.40
  60  0.156  0.751  0.246-  32 1.09 104 1.40 108 1.40
  61  0.845  0.248  0.752-  33 1.09 109 1.40 105 1.40
  62  0.843  0.752  0.754-  34 1.09 102 1.40 110 1.40
  63  0.154  0.253  0.252-  35 1.09 111 1.40 103 1.40
  64  0.849  0.244  0.246-  36 1.09 112 1.40 106 1.40
  65  0.160  0.747  0.747-  37 1.09 107 1.40 113 1.40
  66  0.147  0.243  0.756-  38 1.09 114 1.40 100 1.40
  67  0.837  0.751  0.249-  39 1.09 101 1.40 115 1.40
  68  0.661  0.154  0.154- 192 1.35 165 1.35  92 1.46
  69  0.338  0.847  0.847- 191 1.35 166 1.35  93 1.46
  70  0.653  0.840  0.842- 190 1.35 167 1.35  94 1.46
  71  0.334  0.156  0.153- 189 1.35 168 1.35  95 1.46
  72  0.340  0.156  0.842- 194 1.35 169 1.35  96 1.46
  73  0.666  0.858  0.145- 193 1.35 170 1.36  97 1.46
  74  0.347  0.840  0.160- 196 1.35 171 1.35  98 1.46
  75  0.667  0.149  0.852- 172 1.35 195 1.36  99 1.46
  76  0.144  0.149  0.664- 212 1.35 173 1.35 100 1.46
  77  0.840  0.844  0.342- 174 1.35 211 1.35 101 1.46
  78  0.845  0.846  0.662- 175 1.35 210 1.36 102 1.46
  79  0.149  0.156  0.341- 176 1.35 209 1.36 103 1.46
  80  0.156  0.841  0.342- 177 1.35 206 1.35 104 1.46
  81  0.855  0.150  0.666- 205 1.35 178 1.35 105 1.46
  82  0.848  0.153  0.341- 179 1.35 208 1.35 106 1.46
  83  0.154  0.844  0.659- 180 1.35 207 1.35 107 1.46
  84  0.149  0.665  0.147- 181 1.35 202 1.36 108 1.46
  85  0.840  0.345  0.840- 201 1.35 182 1.35 109 1.46
  86  0.847  0.663  0.851- 204 1.35 183 1.36 110 1.46
  87  0.156  0.349  0.162- 203 1.35 184 1.35 111 1.46
  88  0.850  0.336  0.152- 200 1.35 185 1.35 112 1.46
  89  0.160  0.654  0.840- 199 1.35 186 1.36 113 1.46
  90  0.148  0.335  0.848- 198 1.35 187 1.35 114 1.46
  91  0.840  0.661  0.154- 188 1.35 197 1.35 115 1.46
  92  0.725  0.185  0.186-  58 1.40  44 1.40  68 1.46
  93  0.279  0.811  0.812-  59 1.40  45 1.40  69 1.46
  94  0.715  0.807  0.810-  54 1.40  46 1.40  70 1.46
  95  0.273  0.190  0.187-  55 1.40  47 1.40  71 1.46
  96  0.274  0.186  0.812-  52 1.40  48 1.40  72 1.46
  97  0.724  0.820  0.180-  53 1.40  49 1.40  73 1.46
  98  0.283  0.808  0.190-  56 1.40  50 1.40  74 1.46
  99  0.728  0.183  0.817-  57 1.40  51 1.40  75 1.46
 100  0.178  0.183  0.725-  52 1.40  66 1.40  76 1.46
 101  0.809  0.813  0.278-  53 1.40  67 1.40  77 1.46
 102  0.811  0.810  0.722-  54 1.40  62 1.40  78 1.46
 103  0.182  0.190  0.279-  55 1.40  63 1.40  79 1.46
 104  0.189  0.808  0.280-  56 1.40  60 1.40  80 1.46
 105  0.820  0.184  0.726-  57 1.40  61 1.40  81 1.46
 106  0.817  0.184  0.277-  58 1.40  64 1.40  82 1.46
 107  0.188  0.809  0.719-  59 1.40  65 1.40  83 1.46
 108  0.186  0.723  0.184-  60 1.40  50 1.40  84 1.46
 109  0.812  0.280  0.810-  51 1.40  61 1.40  85 1.46
 110  0.811  0.721  0.815-  62 1.40  46 1.40  86 1.46
 111  0.186  0.284  0.192-  63 1.40  47 1.40  87 1.46
 112  0.818  0.274  0.185-  64 1.40  44 1.40  88 1.46
 113  0.192  0.717  0.808-  45 1.40  65 1.40  89 1.46
 114  0.180  0.274  0.815-  66 1.40  48 1.40  90 1.46
 115  0.809  0.724  0.185-  49 1.40  67 1.40  91 1.46
 116  0.999  0.367  0.624-  43 1.10  40 1.10  41 1.10  42 1.10
 117  0.572  0.086  0.136- 165 1.32 144 1.35   4 2.12
 118  0.418  0.923  0.870- 166 1.32 143 1.35   5 2.11
 119  0.573  0.916  0.867- 167 1.33 142 1.35   5 2.18
 120  0.416  0.083  0.131- 168 1.32 141 1.35   4 2.11
 121  0.429  0.090  0.860- 169 1.32 146 1.35   5 2.10
 122  0.583  0.931  0.126- 170 1.32 145 1.35   4 2.16
 123  0.430  0.914  0.142- 171 1.32 148 1.35   4 2.11
 124  0.588  0.073  0.880- 172 1.34 147 1.35   5 2.19
 125  0.074  0.132  0.576- 173 1.32 164 1.35  15 2.05
 126  0.910  0.863  0.429- 174 1.32 163 1.35   6 2.09
 127  0.921  0.876  0.584- 175 1.33 162 1.35   6 2.16
 128  0.078  0.134  0.425- 176 1.32 161 1.35  15 2.03
 129  0.083  0.864  0.425- 177 1.32 158 1.35   6 2.10
 130  0.923  0.134  0.577- 178 1.31 157 1.35  15 2.06
 131  0.919  0.134  0.427- 179 1.31 160 1.35  15 2.03
 132  0.078  0.871  0.579- 180 1.32 159 1.35   6 2.13
 133  0.119  0.589  0.070- 181 1.34 154 1.35   7 2.20
 134  0.857  0.430  0.911- 182 1.32 153 1.35   8 2.12
 135  0.868  0.581  0.924- 183 1.32 156 1.35   8 2.15
 136  0.138  0.435  0.092- 184 1.32 155 1.35   7 2.10
 137  0.868  0.421  0.081- 185 1.32 152 1.35   8 2.11
 138  0.139  0.571  0.912- 186 1.32 151 1.36   7 2.16
 139  0.128  0.419  0.920- 187 1.32 150 1.35   7 2.12
 140  0.860  0.575  0.085- 188 1.33 149 1.35   8 2.13
 141  0.418  0.134  0.081- 189 1.32 120 1.35   9 2.10
 142  0.568  0.862  0.914- 190 1.32 119 1.35  10 2.11
 143  0.416  0.876  0.924- 191 1.32 118 1.35  10 2.10
 144  0.574  0.135  0.083- 192 1.32 117 1.35   9 2.12
 145  0.591  0.892  0.067- 193 1.34 122 1.35  10 2.18
 146  0.427  0.139  0.912- 194 1.32 121 1.35   9 2.10
 147  0.581  0.130  0.923- 195 1.32 124 1.35   9 2.14
 148  0.435  0.863  0.093- 196 1.32 123 1.35  10 2.07
 149  0.911  0.575  0.136- 197 1.32 140 1.35  11 2.13
 150  0.077  0.420  0.870- 198 1.32 139 1.35  12 2.11
 151  0.085  0.573  0.863- 199 1.33 138 1.36  12 2.16
 152  0.918  0.422  0.133- 200 1.32 137 1.35  11 2.11
 153  0.907  0.433  0.859- 201 1.32 134 1.35  12 2.10
 154  0.073  0.585  0.125- 202 1.32 133 1.35  11 2.15
 155  0.087  0.435  0.143- 203 1.32 136 1.35  11 2.11
 156  0.926  0.588  0.881- 204 1.33 135 1.35  12 2.19
 157  0.884  0.075  0.586- 205 1.33 130 1.35  13 2.18
 158  0.134  0.914  0.425- 206 1.32 129 1.35  14 2.12
 159  0.130  0.920  0.580- 207 1.32 132 1.35  14 2.16
 160  0.865  0.086  0.430- 208 1.32 131 1.35  13 2.10
 161  0.130  0.085  0.426- 209 1.32 128 1.35  14 2.11
 162  0.865  0.921  0.581- 210 1.32 127 1.35  13 2.14
 163  0.861  0.915  0.426- 211 1.32 126 1.35  13 2.13
 164  0.118  0.076  0.582- 212 1.33 125 1.35  14 2.17
 165  0.626  0.097  0.180- 117 1.32  68 1.35
 166  0.369  0.906  0.822- 118 1.32  69 1.35
 167  0.627  0.903  0.821- 119 1.33  70 1.35
 168  0.364  0.096  0.177- 120 1.32  71 1.35
 169  0.374  0.099  0.816- 121 1.32  72 1.35
 170  0.628  0.911  0.176- 122 1.32  73 1.36
 171  0.375  0.901  0.185- 123 1.32  74 1.35
 172  0.642  0.084  0.835- 124 1.34  75 1.35
 173  0.089  0.178  0.626- 125 1.32  76 1.35
 174  0.898  0.818  0.376- 126 1.32  77 1.35
 175  0.909  0.828  0.635- 127 1.33  78 1.35
 176  0.088  0.179  0.373- 128 1.32  79 1.35
 177  0.095  0.818  0.374- 129 1.32  80 1.35
 178  0.907  0.181  0.626- 130 1.31  81 1.35
 179  0.909  0.176  0.372- 131 1.31  82 1.35
 180  0.092  0.823  0.629- 132 1.32  83 1.35
 181  0.167  0.640  0.082- 133 1.34  84 1.35
 182  0.815  0.376  0.901- 134 1.32  85 1.35
 183  0.819  0.627  0.907- 135 1.32  86 1.36
 184  0.182  0.381  0.103- 136 1.32  87 1.35
 185  0.824  0.367  0.093- 137 1.32  88 1.35
 186  0.185  0.622  0.899- 138 1.32  89 1.36
 187  0.173  0.367  0.908- 139 1.32  90 1.35
 188  0.815  0.628  0.095- 140 1.33  91 1.35
 189  0.367  0.180  0.094- 141 1.32  71 1.35
 190  0.617  0.814  0.899- 142 1.32  70 1.35
 191  0.367  0.828  0.911- 143 1.32  69 1.35
 192  0.630  0.177  0.093- 144 1.32  68 1.35
 193  0.644  0.846  0.077- 145 1.34  73 1.35
 194  0.372  0.181  0.902- 146 1.32  72 1.35
 195  0.629  0.177  0.907- 147 1.32  75 1.36
 196  0.384  0.816  0.103- 148 1.32  74 1.35
 197  0.900  0.629  0.179- 149 1.32  91 1.35
 198  0.088  0.368  0.824- 150 1.32  90 1.35
 199  0.097  0.625  0.817- 151 1.33  89 1.35
 200  0.908  0.370  0.178- 152 1.32  88 1.35
 201  0.897  0.381  0.814- 153 1.32  85 1.35
 202  0.091  0.632  0.174- 154 1.32  84 1.36
 203  0.097  0.382  0.187- 155 1.32  87 1.35
 204  0.913  0.639  0.834- 156 1.33  86 1.35
 205  0.841  0.085  0.642- 157 1.33  81 1.35
 206  0.180  0.901  0.373- 158 1.32  80 1.35
 207  0.178  0.905  0.630- 159 1.32  83 1.35
 208  0.821  0.097  0.376- 160 1.32  82 1.35
 209  0.175  0.098  0.373- 161 1.32  79 1.36
 210  0.817  0.903  0.629- 162 1.32  78 1.36
 211  0.817  0.904  0.372- 163 1.32  77 1.35
 212  0.162  0.086  0.637- 164 1.33  76 1.35
 213  0.491  0.004  0.000-   5 2.54  10 2.57   9 2.59   4 2.60
 214  0.998  0.997  0.488-  13 2.50  14 2.50   6 2.53   2 2.68
 215  0.998  0.496  0.000-  12 2.56   7 2.58   8 2.59  11 2.61
 216  0.999  0.241  0.496-  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=    560
   number of dos      NEDOS =    301   number of ions     NIONS =    216
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  28  73  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 =     880.0000    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.               =      30.74       207.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.834708  1.577370  9.479697  0.696738
  Thomas-Fermi vector in A             =   1.948145
 
 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          120
 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) 
   0.63650814  0.98401893  0.97473308
   0.00284943  0.98941728  0.63092552
   0.02377012  0.63590059  0.97545530
   0.49560154  0.00461329  0.13917674
   0.49701556  0.00204030  0.86437487
   0.99771369  0.86424951  0.49838835
   0.13626468  0.49771922  0.00021345
   0.85863621  0.49801962  0.00152842
   0.49665566  0.13955726  0.00065534
   0.49722430  0.86904479  0.00152735
   0.99673185  0.50188978  0.13952340
   0.99779841  0.49864896  0.86311393
   0.86482636  0.00009389  0.50010722
   0.13222131  0.99941795  0.49721408
   0.99869585  0.15126719  0.49856756
   0.73291399  0.26723625  0.10655776
   0.27462339  0.72574793  0.88835722
   0.72334398  0.72499912  0.88983375
   0.26981257  0.27709682  0.11284049
   0.26872070  0.26989971  0.88976528
   0.73031355  0.73734343  0.10082016
   0.27286999  0.72957806  0.10676854
   0.72709559  0.27205609  0.88899759
   0.26499143  0.10746984  0.72917513
   0.72968906  0.89490732  0.26676058
   0.72225757  0.88347015  0.72518476
   0.26251470  0.10988378  0.26782893
   0.27756159  0.88143108  0.27774842
   0.74186929  0.10081421  0.73864792
   0.73041460  0.10884550  0.27122548
   0.26867462  0.89036430  0.73056232
   0.10599746  0.72999833  0.26704680
   0.89123446  0.27364645  0.72643820
   0.89343336  0.73168553  0.73332492
   0.10687531  0.27711435  0.27680098
   0.89675737  0.26647990  0.26967191
   0.11328275  0.72269565  0.72244943
   0.09825375  0.26445688  0.73361381
   0.88215162  0.72522875  0.27472582
   0.00123046  0.32157991  0.58819606
   0.94339686  0.38559651  0.62770979
   0.03328413  0.40884229  0.60316518
   0.01755913  0.35161163  0.67760897
   0.75638755  0.24407472  0.15437856
   0.25098520  0.74859040  0.84042943
   0.74724991  0.74822427  0.84223978
   0.24545994  0.25311105  0.15979090
   0.24350088  0.24571156  0.84330545
   0.75208740  0.75831015  0.15054066
   0.24968802  0.75107882  0.15556407
   0.75277764  0.24759435  0.84300319
   0.24130624  0.15415057  0.75308045
   0.75152646  0.84680190  0.24412904
   0.74666122  0.83746272  0.74962184
   0.24128585  0.15899307  0.24695317
   0.25240298  0.83646007  0.25194127
   0.76134265  0.15101350  0.75872122
   0.75494572  0.15496325  0.24701950
   0.24764497  0.84120472  0.75157931
   0.15583643  0.75140568  0.24581046
   0.84526025  0.24846462  0.75169915
   0.84310466  0.75218579  0.75431249
   0.15370286  0.25314477  0.25195303
   0.84855121  0.24376138  0.24610898
   0.16012558  0.74695628  0.74709141
   0.14745906  0.24253800  0.75571734
   0.83733677  0.75139583  0.24853027
   0.66116499  0.15372890  0.15366437
   0.33784080  0.84722542  0.84736857
   0.65272512  0.83971893  0.84186637
   0.33404623  0.15634137  0.15316471
   0.33956639  0.15620280  0.84214616
   0.66586329  0.85750550  0.14481697
   0.34685717  0.84042141  0.16033978
   0.66710280  0.14869478  0.85189820
   0.14352364  0.14921051  0.66381359
   0.84002841  0.84392729  0.34190733
   0.84457584  0.84586983  0.66199575
   0.14874257  0.15645651  0.34079031
   0.15585400  0.84131130  0.34180248
   0.85535526  0.15014076  0.66555279
   0.84824491  0.15289823  0.34066726
   0.15376446  0.84432192  0.65917590
   0.14927092  0.66545481  0.14714304
   0.84015307  0.34532576  0.84039465
   0.84706606  0.66295115  0.85053134
   0.15578756  0.34861702  0.16163174
   0.84993949  0.33577340  0.15220550
   0.15950110  0.65431660  0.83989017
   0.14769073  0.33549669  0.84849844
   0.84041422  0.66091116  0.15364458
   0.72502948  0.18482293  0.18555686
   0.27870816  0.81100456  0.81223254
   0.71546938  0.80669674  0.80989096
   0.27302506  0.19036906  0.18726021
   0.27410836  0.18599756  0.81208703
   0.72367355  0.81970272  0.18040292
   0.28264539  0.80788878  0.19002603
   0.72772712  0.18310564  0.81710295
   0.17800385  0.18252218  0.72510933
   0.80867953  0.81283899  0.27790463
   0.81060638  0.81034199  0.72210117
   0.18171642  0.19036958  0.27919017
   0.18891059  0.80843665  0.27963955
   0.82005741  0.18382870  0.72616055
   0.81677697  0.18444175  0.27703209
   0.18829212  0.80936756  0.71932625
   0.18610085  0.72302990  0.18359404
   0.81175349  0.28014410  0.81047676
   0.81140281  0.72128703  0.81450725
   0.18573332  0.28444462  0.19215790
   0.81807966  0.27362327  0.18481645
   0.19153610  0.71679867  0.80783933
   0.18014830  0.27393878  0.81514655
   0.80900876  0.72409627  0.18486888
   0.99892822  0.36693084  0.62422818
   0.57245851  0.08641941  0.13581068
   0.41791363  0.92268376  0.87016008
   0.57340626  0.91580130  0.86668970
   0.41640695  0.08310165  0.13099270
   0.42879569  0.08970820  0.85988002
   0.58257934  0.93112348  0.12649036
   0.42997244  0.91422959  0.14245131
   0.58785524  0.07326549  0.88002179
   0.07440611  0.13232553  0.57601791
   0.91014170  0.86329265  0.42856084
   0.92068165  0.87563134  0.58356533
   0.07764254  0.13446004  0.42540503
   0.08276600  0.86399718  0.42506639
   0.92333178  0.13399293  0.57694556
   0.91868999  0.13382908  0.42655416
   0.07782867  0.87062089  0.57934064
   0.11903386  0.58920580  0.06950652
   0.85703571  0.43047398  0.91135309
   0.86822661  0.58098518  0.92417214
   0.13832644  0.43468147  0.09202839
   0.86764519  0.42068553  0.08146373
   0.13872077  0.57074957  0.91213148
   0.12821711  0.41922526  0.92040325
   0.85975780  0.57465135  0.08463933
   0.41825573  0.13388059  0.08092340
   0.56790261  0.86192120  0.91351866
   0.41629397  0.87554127  0.92373025
   0.57433585  0.13453098  0.08315638
   0.59131338  0.89240243  0.06656095
   0.42742118  0.13902536  0.91170403
   0.58081812  0.12976977  0.92322470
   0.43519896  0.86270364  0.09317110
   0.91078390  0.57538410  0.13577270
   0.07684379  0.41976920  0.86958070
   0.08544470  0.57251791  0.86277904
   0.91848497  0.42222161  0.13274260
   0.90689285  0.43343035  0.85897698
   0.07294497  0.58542416  0.12527864
   0.08669957  0.43491395  0.14272950
   0.92565288  0.58783155  0.88057549
   0.88387997  0.07532805  0.58589995
   0.13400195  0.91406876  0.42454158
   0.12975806  0.92016211  0.57976220
   0.86534711  0.08595326  0.42974742
   0.12960651  0.08519912  0.42603363
   0.86477610  0.92055825  0.58064758
   0.86126471  0.91543536  0.42601972
   0.11783424  0.07602157  0.58157950
   0.62646398  0.09717164  0.18048102
   0.36910678  0.90609709  0.82165237
   0.62666792  0.90281992  0.82136616
   0.36405093  0.09604555  0.17680200
   0.37408248  0.09945243  0.81576177
   0.62825422  0.91050643  0.17583745
   0.37519310  0.90122530  0.18510694
   0.64231398  0.08418120  0.83493792
   0.08885185  0.17837168  0.62648951
   0.89786476  0.81799573  0.37644259
   0.90905367  0.82840171  0.63452643
   0.08837999  0.17939086  0.37309526
   0.09538833  0.81795156  0.37375381
   0.90709177  0.18113817  0.62562286
   0.90922171  0.17607480  0.37185840
   0.09175099  0.82274708  0.62876048
   0.16723563  0.63958576  0.08228866
   0.81472216  0.37587131  0.90062525
   0.81870464  0.62716629  0.90651585
   0.18207732  0.38109064  0.10286911
   0.82413828  0.36694792  0.09251094
   0.18535745  0.62154089  0.89881971
   0.17316446  0.36694541  0.90826789
   0.81522003  0.62792986  0.09462783
   0.36717984  0.18030309  0.09370768
   0.61687262  0.81403966  0.89907329
   0.36661463  0.82770147  0.91060359
   0.62963137  0.17716055  0.09307801
   0.64392752  0.84584284  0.07714809
   0.37222287  0.18115033  0.90157269
   0.62938684  0.17727424  0.90671914
   0.38357796  0.81603361  0.10331581
   0.89986396  0.62896531  0.17946350
   0.08791922  0.36775240  0.82404584
   0.09743871  0.62464281  0.81728056
   0.90848945  0.36951920  0.17760607
   0.89728259  0.38054985  0.81407018
   0.09064789  0.63231396  0.17405491
   0.09672744  0.38164755  0.18677660
   0.91333911  0.63947260  0.83402846
   0.84077799  0.08457012  0.64205138
   0.18038490  0.90084733  0.37284329
   0.17776853  0.90478295  0.62954903
   0.82068527  0.09698470  0.37589050
   0.17463222  0.09802118  0.37297489
   0.81663559  0.90313325  0.62924731
   0.81676930  0.90428863  0.37215370
   0.16163904  0.08568925  0.63705151
   0.49108577  0.00387471  0.00022629
   0.99837301  0.99683199  0.48803553
   0.99777283  0.49622969  0.00015675
   0.99932976  0.24057163  0.49598471
 
 position of ions in cartesian coordinates  (Angst):
  11.82807000 18.74403000 18.22019000
   0.02481000 18.85100000 11.79357000
   0.41728000 12.10882000 18.23369000
   9.23317000  0.08628000  2.60156000
   9.25006000  0.02864000 16.15732000
  18.56748000 16.46685000  9.31612000
   2.52910000  9.48662000  0.00399000
  15.98982000  9.49233000  0.02857000
   9.25190000  2.65998000  0.01225000
   9.24773000 16.56414000  0.02855000
  18.56122000  9.56446000  2.60804000
  18.57167000  9.49411000 16.13375000
  16.10870000 -0.00414000  9.34825000
   2.43709000 19.04320000  9.29417000
  18.60020000  2.87727000  9.31947000
  13.65039000  5.09231000  1.99183000
   5.09103000 13.82236000 16.60561000
  13.45253000 13.80807000 16.63321000
   5.02063000  5.28018000  2.10927000
   4.99024000  5.13379000 16.63193000
  13.59250000 14.05271000  1.88458000
   5.06853000 13.90463000  1.99577000
  13.53161000  5.17490000 16.61758000
   4.92614000  2.03975000 13.63010000
  13.57550000 17.05394000  4.98642000
  13.43124000 16.83051000 13.55551000
   4.88599000  2.09123000  5.00639000
   5.15064000 16.79695000  5.19181000
  13.81234000  1.91278000 13.80717000
  13.60486000  2.07140000  5.06988000
   4.97892000 16.96185000 13.65603000
   1.95690000 13.91074000  4.99177000
  16.59229000  5.20714000 13.57894000
  16.62391000 13.93737000 13.70767000
   1.98229000  5.27857000  5.17410000
  16.70134000  5.07596000  5.04084000
   2.08683000 13.76615000 13.50438000
   1.81590000  5.03190000 13.71307000
  16.41983000 13.81974000  5.13531000
   0.00871000  6.12240000 10.99485000
  17.56332000  7.34210000 11.73346000
   0.60404000  7.78546000 11.27466000
   0.31120000  6.69375000 12.66620000
  14.08764000  4.65028000  2.88572000
   4.65072000 14.25831000 15.70972000
  13.89815000 14.25131000 15.74356000
   4.56671000  4.82245000  2.98689000
   4.52139000  4.67331000 15.76348000
  13.99716000 14.45175000  2.81398000
   4.63548000 14.31386000  2.90788000
  14.01127000  4.70920000 15.75783000
   4.48353000  2.92921000 14.07695000
  13.98369000 16.13731000  4.56338000
  13.88659000 15.95331000 14.01230000
   4.48969000  3.02751000  4.61617000
   4.68308000 15.94010000  4.70941000
  14.17393000  2.86935000 14.18239000
  14.06136000  2.95070000  4.61741000
   4.58777000 16.02461000 14.04889000
   2.88545000 14.31902000  4.59481000
  15.73578000  4.72687000 14.05113000
  15.68539000 14.32786000 14.09998000
   2.85569000  4.82200000  4.70963000
  15.80383000  4.64322000  4.60039000
   2.95889000 14.22827000 13.96500000
   2.73295000  4.61386000 14.12624000
  15.58456000 14.31880000  4.64565000
  12.31509000  2.92828000  2.87237000
   6.26711000 16.13823000 15.83943000
  12.13492000 15.99522000 15.73658000
   6.21948000  2.97808000  2.86303000
   6.31331000  2.96727000 15.74181000
  12.38852000 16.34250000  2.70699000
   6.44427000 16.01669000  2.99715000
  12.41668000  2.82405000 15.92410000
   2.66271000  2.83611000 12.40833000
  15.63162000 16.08136000  6.39110000
  15.71212000 16.11459000 12.37435000
   2.76405000  2.97805000  6.37022000
   2.88270000 16.03150000  6.38914000
  15.92701000  2.85382000 12.44084000
  15.79872000  2.91023000  6.36792000
   2.83954000 16.08512000 12.32164000
   2.76614000 12.68195000  2.75047000
  15.63749000  6.57201000 15.70907000
  15.75975000 12.62589000 15.89855000
   2.89379000  6.64279000  3.02130000
  15.82907000  6.39810000  2.84510000
   2.94791000 12.46144000 15.69964000
   2.73417000  6.38457000 15.86055000
  15.64498000 12.59527000  2.87200000
  13.50410000  3.52056000  3.46852000
   5.16642000 15.44827000 15.18265000
  13.30519000 15.36619000 15.13888000
   5.08127000  3.62625000  3.50036000
   5.09335000  3.53552000 15.17993000
  13.46606000 15.62155000  3.37218000
   5.24801000 15.39626000  3.55206000
  13.54612000  3.48034000 15.27369000
   3.30374000  3.47031000 13.55410000
  15.04893000 15.48957000  5.19473000
  15.07906000 15.43671000 13.49787000
   3.37861000  3.62517000  5.21876000
   3.50016000 15.40564000  5.22716000
  15.26779000  3.49520000 13.57375000
  15.21254000  3.51221000  5.17842000
   3.48285000 15.41817000 13.44600000
   3.45079000 13.77891000  3.43183000
  15.11000000  5.32999000 15.14983000
  15.09449000 13.73821000 15.22517000
   3.45270000  5.41929000  3.59191000
  15.23622000  5.21312000  3.45468000
   3.54401000 13.65274000 15.10053000
   3.34067000  5.21166000 15.23712000
  15.05808000 13.79922000  3.45566000
  18.59852000  6.98637000 11.66838000
  10.66372000  1.64556000  2.53864000
   7.75737000 17.57621000 16.26546000
  10.65502000 17.44507000 16.20059000
   7.75597000  1.58238000  2.44858000
   7.97713000  1.69966000 16.07330000
  10.83535000 17.74589000  2.36442000
   7.99179000 17.42370000  2.66277000
  10.94113000  1.38602000 16.44980000
   1.37626000  2.51532000 10.76721000
  16.93659000 16.44944000  8.01087000
  17.13071000 16.68278000 10.90829000
   1.43850000  2.55779000  7.95188000
   1.51922000 16.46291000  7.94555000
  17.19518000  2.54709000 10.78455000
  17.11066000  2.54575000  7.97336000
   1.42506000 16.58733000 10.82932000
   2.20526000 11.22955000  1.29925000
  15.94943000  8.19411000 17.03546000
  16.15475000 11.06273000 17.27508000
   2.56759000  8.28402000  1.72024000
  16.15821000  8.01738000  1.52276000
   2.56143000 10.86778000 17.05001000
   2.36866000  7.97960000 17.20463000
  16.00808000 10.95196000  1.58212000
   7.79005000  2.55083000  1.51266000
  10.55294000 16.41755000 17.07594000
   7.72744000 16.67703000 17.26682000
  10.69842000  2.56320000  1.55440000
  10.99967000 17.00857000  1.24419000
   7.94984000  2.63904000 17.04202000
  10.80829000  2.46249000 17.25737000
   8.09087000 16.44219000  1.74160000
  16.95822000 10.96532000  2.53793000
   1.41202000  7.99057000 16.25463000
   1.56929000 10.90207000 16.12749000
  17.10486000  8.04605000  2.48129000
  16.87910000  8.25108000 16.05642000
   1.34578000 11.15681000  2.34177000
   1.60490000  8.28785000  2.66797000
  17.22527000 11.19374000 16.46015000
  16.46110000  1.42882000 10.95193000
   2.47295000 17.41729000  7.93574000
   2.39171000 17.53159000 10.83720000
  16.11759000  1.63319000  8.03305000
   2.40779000  1.61886000  7.96363000
  16.08809000 17.53913000 10.85375000
  16.02479000 17.44332000  7.96337000
   2.18657000  1.44209000 10.87117000
  11.66926000  1.84997000  3.37364000
   6.84887000 17.26064000 15.35873000
  11.64836000 17.19818000 15.35338000
   6.77950000  1.82855000  3.30487000
   6.95798000  1.88591000 15.24862000
  11.68623000 17.35234000  3.28684000
   6.97073000 17.17533000  3.46011000
  11.95629000  1.59461000 15.60707000
   1.64385000  3.39237000 11.71065000
  16.70942000 15.58669000  7.03665000
  16.91432000 15.78197000 11.86088000
   1.63836000  3.41480000  6.97408000
   1.75603000 15.58588000  6.98639000
  16.89097000  3.44511000 11.69445000
  16.93409000  3.35161000  6.95096000
   1.68481000 15.67426000 11.75310000
   3.10227000 12.18965000  1.53818000
  15.16220000  7.15350000 16.83493000
  15.23125000 11.94316000 16.94504000
   3.38379000  7.26244000  1.92288000
  15.34844000  6.99300000  1.72926000
   3.42961000 11.83603000 16.80118000
   3.20743000  6.98328000 16.97779000
  15.17695000 11.96734000  1.76883000
   6.83719000  3.43550000  1.75163000
  11.46661000 15.50509000 16.80592000
   6.80285000 15.76535000 17.02145000
  11.72781000  3.37561000  1.73986000
  11.98089000 16.12101000  1.44209000
   6.92055000  3.44207000 16.85264000
  11.71258000  3.36813000 16.94884000
   7.12977000 15.55253000  1.93123000
  16.75308000 11.98607000  3.35462000
   1.62005000  6.99966000 15.40347000
   1.79233000 11.89612000 15.27701000
  16.91908000  7.04100000  3.31990000
  16.70168000  7.24370000 15.21700000
   1.67407000 12.04996000  3.25352000
   1.79226000  7.27206000  3.49132000
  16.99538000 12.17858000 15.59007000
  15.65701000  1.60431000 12.00154000
   3.33820000 17.16590000  6.96937000
   3.28600000 17.23787000 11.76784000
  15.28584000  1.84409000  7.02633000
   3.24724000  1.86388000  6.97183000
  15.19075000 17.20643000 11.76220000
  15.19659000 17.23150000  6.95648000
   3.00191000  1.62570000 11.90808000
   9.15086000  0.07385000  0.00423000
  18.57722000 18.99402000  9.12260000
  18.58256000  9.45823000  0.00293000
  18.61024000  4.57946000  9.27119000
 


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


 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   187960. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41195. kBytes
   fftplans  :      14050. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48570. kBytes
 
     INWAV:  cpu time    6.2164: real time    6.2404
 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          819 (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    0.0275: real time    0.0275


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


    POTLOK:  cpu time    0.8332: real time    0.8345
    SETDIJ:  cpu time    0.0413: real time    0.0413
    TRIAL :  cpu time   11.9404: real time   12.0122
    CORREC:  cpu time    4.3324: real time    4.3662
    CHARGE:  cpu time    1.1152: real time    1.1208
    --------------------------------------------
      LOOP:  cpu time   18.2843: real time   18.3970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1594699E+04  (-0.1900625E-08)
 number of electron     880.0000008 magnetization       3.9999999
 augmentation part       44.0181377 magnetization       2.0033957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.92510687
  Ewald energy   TEWEN  =     50477.44629641
  -Hartree energ DENC   =    -86820.74263910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2701.35287008
  PAW double counting   =     85122.40312475   -85071.36277656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10335.41962660
  atomic energy  EATOM  =     41777.69823353
  ---------------------------------------------------
  free energy    TOTEN  =     -1594.69941060 eV

  energy without entropy =    -1594.69941060  energy(sigma->0) =    -1594.69941060


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




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


    POTLOK:  cpu time    0.7828: real time    0.7849
    SETDIJ:  cpu time    0.0415: real time    0.0415
    TRIAL :  cpu time   11.9260: real time   12.0247
    CORREC:  cpu time    4.2719: real time    4.3122
    CHARGE:  cpu time    1.1134: real time    1.1278
    --------------------------------------------
      LOOP:  cpu time   18.1367: real time   18.2922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1651642E-08  (-0.1651817E-08)
 number of electron     880.0000008 magnetization       3.9999999
 augmentation part       44.0181384 magnetization       2.0033954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.92510687
  Ewald energy   TEWEN  =     50477.44629641
  -Hartree energ DENC   =    -86820.74256355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2701.35286073
  PAW double counting   =     85122.40843993   -85071.36806697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10335.41971756
  atomic energy  EATOM  =     41777.69823353
  ---------------------------------------------------
  free energy    TOTEN  =     -1594.69941060 eV

  energy without entropy =    -1594.69941060  energy(sigma->0) =    -1594.69941060


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


  average scaling for gradient   1.1213


 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 -53.7060       2 -53.7813       3 -53.7982       4 -43.9299       5 -44.2588
       6 -43.9161       7 -44.1807       8 -43.9810       9 -43.8631      10 -44.0779
      11 -43.9117      12 -44.2144      13 -44.0917      14 -44.0722      15 -96.4142
      16 -39.8006      17 -40.1228      18 -40.2933      19 -39.6940      20 -39.8485
      21 -40.0841      22 -39.9676      23 -40.0469      24 -39.9697      25 -39.9715
      26 -40.2781      27 -39.6960      28 -39.8296      29 -40.1967      30 -39.8387
      31 -40.0664      32 -39.9016      33 -40.0414      34 -40.3024      35 -39.6842
      36 -39.7444      37 -40.1825      38 -39.9433      39 -39.9452      40 -38.5940
      41 -38.7261      42 -38.7409      43 -38.6613      44 -56.7284      45 -57.0756
      46 -57.2562      47 -56.6360      48 -56.8279      49 -56.9819      50 -56.8819
      51 -57.0299      52 -56.8794      53 -56.9126      54 -57.2195      55 -56.6205
      56 -56.7904      57 -57.0889      58 -56.7450      59 -57.0248      60 -56.8463
      61 -57.0361      62 -57.2530      63 -56.6452      64 -56.7195      65 -57.1044
      66 -56.8725      67 -56.9149      68 -58.1599      69 -58.2145      70 -58.6793
      71 -57.9354      72 -58.1301      73 -58.5144      74 -58.1540      75 -58.5603
      76 -58.4969      77 -58.1298      78 -58.5722      79 -58.1056      80 -58.0667
      81 -58.5652      82 -58.1685      83 -58.4894      84 -58.4495      85 -58.2138
      86 -58.6261      87 -58.0078      88 -57.9796      89 -58.6415      90 -58.1034
      91 -58.2563      92 -57.1341      93 -57.4033      94 -57.6348      95 -57.0033
      96 -57.2255      97 -57.3609      98 -57.2105      99 -57.4668     100 -57.3007
     101 -57.2778     102 -57.6172     103 -57.0413     104 -57.1863     105 -57.4682
     106 -57.1332     107 -57.4621     108 -57.2885     109 -57.3951     110 -57.6443
     111 -57.0324     112 -57.1007     113 -57.5145     114 -57.2246     115 -57.3348
     116 -55.0757     117 -73.1472     118 -73.1796     119 -73.6625     120 -72.9378
     121 -73.1469     122 -73.4835     123 -73.1736     124 -73.5112     125 -73.8300
     126 -73.1047     127 -73.4841     128 -73.4753     129 -73.0461     130 -73.8555
     131 -73.5363     132 -73.4497     133 -73.4028     134 -73.1824     135 -73.5456
     136 -73.0548     137 -72.9731     138 -73.6265     139 -73.0864     140 -73.2049
     141 -72.9272     142 -73.6525     143 -73.1515     144 -73.1442     145 -73.4269
     146 -73.1152     147 -73.5143     148 -73.1779     149 -73.2058     150 -73.0873
     151 -73.6316     152 -72.9570     153 -73.1968     154 -73.4275     155 -73.0217
     156 -73.5301     157 -73.5234     158 -73.0619     159 -73.4680     160 -73.2355
     161 -73.1784     162 -73.5332     163 -73.1140     164 -73.5055     165 -72.0097
     166 -72.0612     167 -72.5355     168 -71.7969     169 -71.9971     170 -72.3504
     171 -72.0017     172 -72.4217     173 -72.3496     174 -71.9913     175 -72.4079
     176 -71.9720     177 -71.9305     178 -72.3986     179 -72.0282     180 -72.3420
     181 -72.3065     182 -72.0481     183 -72.4443     184 -71.8782     185 -71.8374
     186 -72.4800     187 -71.9449     188 -72.0881     189 -71.7990     190 -72.5259
     191 -72.0623     192 -72.0081     193 -72.3839     194 -71.9733     195 -72.3854
     196 -72.0351     197 -72.0765     198 -71.9584     199 -72.4934     200 -71.8212
     201 -72.0570     202 -72.2875     203 -71.8567     204 -72.4634     205 -72.4260
     206 -71.9228     207 -72.3221     208 -72.0722     209 -72.0076     210 -72.4026
     211 -71.9812     212 -72.3680     213 -99.3193     214 -99.1393     215 -99.3487
     216 -79.6240
 
 
 
 E-fermi :  -3.4296     XC(G=0):  -3.9246     alpha+bet : -2.9603


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.0021      1.00000
      2     -27.9865      1.00000
      3     -27.9731      1.00000
      4     -27.9608      1.00000
      5     -27.9560      1.00000
      6     -27.9546      1.00000
      7     -27.9107      1.00000
      8     -27.8979      1.00000
      9     -27.8627      1.00000
     10     -26.7413      1.00000
     11     -26.7185      1.00000
     12     -26.6763      1.00000
     13     -26.6679      1.00000
     14     -26.6186      1.00000
     15     -26.6175      1.00000
     16     -26.5803      1.00000
     17     -26.5499      1.00000
     18     -26.5448      1.00000
     19     -26.4633      1.00000
     20     -26.3770      1.00000
     21     -26.3086      1.00000
     22     -26.2828      1.00000
     23     -26.2812      1.00000
     24     -26.2453      1.00000
     25     -26.2409      1.00000
     26     -26.2352      1.00000
     27     -26.1927      1.00000
     28     -26.1917      1.00000
     29     -26.1530      1.00000
     30     -26.1325      1.00000
     31     -26.0692      1.00000
     32     -26.0411      1.00000
     33     -26.0145      1.00000
     34     -22.5053      1.00000
     35     -21.7552      1.00000
     36     -21.6949      1.00000
     37     -21.6870      1.00000
     38     -21.6222      1.00000
     39     -21.6176      1.00000
     40     -21.6090      1.00000
     41     -21.5828      1.00000
     42     -21.5438      1.00000
     43     -21.5281      1.00000
     44     -21.4686      1.00000
     45     -21.3788      1.00000
     46     -21.2947      1.00000
     47     -21.2831      1.00000
     48     -21.2683      1.00000
     49     -21.2624      1.00000
     50     -21.2446      1.00000
     51     -21.2158      1.00000
     52     -21.2090      1.00000
     53     -21.2025      1.00000
     54     -21.1541      1.00000
     55     -21.1416      1.00000
     56     -21.0892      1.00000
     57     -21.0335      1.00000
     58     -21.0111      1.00000
     59     -20.5493      1.00000
     60     -20.3970      1.00000
     61     -20.3770      1.00000
     62     -20.2543      1.00000
     63     -20.2165      1.00000
     64     -20.1565      1.00000
     65     -20.0610      1.00000
     66     -20.0497      1.00000
     67     -20.0019      1.00000
     68     -19.9590      1.00000
     69     -19.9501      1.00000
     70     -19.9448      1.00000
     71     -19.8001      1.00000
     72     -19.7562      1.00000
     73     -19.7262      1.00000
     74     -19.7021      1.00000
     75     -19.6862      1.00000
     76     -19.5982      1.00000
     77     -19.5772      1.00000
     78     -19.4969      1.00000
     79     -19.4896      1.00000
     80     -19.4574      1.00000
     81     -19.4404      1.00000
     82     -19.3423      1.00000
     83     -19.2705      1.00000
     84     -19.1034      1.00000
     85     -19.0689      1.00000
     86     -18.9710      1.00000
     87     -18.9532      1.00000
     88     -18.9220      1.00000
     89     -18.8054      1.00000
     90     -18.7658      1.00000
     91     -18.7265      1.00000
     92     -18.6516      1.00000
     93     -18.5587      1.00000
     94     -17.2793      1.00000
     95     -17.2616      1.00000
     96     -17.1433      1.00000
     97     -17.1170      1.00000
     98     -17.0590      1.00000
     99     -17.0375      1.00000
    100     -16.9926      1.00000
    101     -16.9374      1.00000
    102     -16.9251      1.00000
    103     -16.8995      1.00000
    104     -16.8494      1.00000
    105     -16.8284      1.00000
    106     -16.7972      1.00000
    107     -16.7537      1.00000
    108     -16.6923      1.00000
    109     -16.6454      1.00000
    110     -14.9049      1.00000
    111     -14.8887      1.00000
    112     -14.7667      1.00000
    113     -14.7586      1.00000
    114     -14.7336      1.00000
    115     -14.7092      1.00000
    116     -14.6215      1.00000
    117     -14.5885      1.00000
    118     -14.5749      1.00000
    119     -14.5535      1.00000
    120     -14.5493      1.00000
    121     -14.5348      1.00000
    122     -14.4833      1.00000
    123     -14.4427      1.00000
    124     -14.4170      1.00000
    125     -14.3811      1.00000
    126     -14.3613      1.00000
    127     -14.3219      1.00000
    128     -14.3188      1.00000
    129     -14.2860      1.00000
    130     -14.2290      1.00000
    131     -14.1770      1.00000
    132     -14.1530      1.00000
    133     -14.1452      1.00000
    134     -14.1187      1.00000
    135     -14.0836      1.00000
    136     -14.0519      1.00000
    137     -13.9825      1.00000
    138     -13.9801      1.00000
    139     -13.9533      1.00000
    140     -13.9479      1.00000
    141     -13.9296      1.00000
    142     -13.8774      1.00000
    143     -13.8186      1.00000
    144     -13.7798      1.00000
    145     -13.7557      1.00000
    146     -13.6998      1.00000
    147     -13.6939      1.00000
    148     -13.6873      1.00000
    149     -13.6190      1.00000
    150     -13.5789      1.00000
    151     -13.5461      1.00000
    152     -13.5313      1.00000
    153     -13.5226      1.00000
    154     -13.4772      1.00000
    155     -13.4668      1.00000
    156     -13.4259      1.00000
    157     -13.3539      1.00000
    158     -13.3199      1.00000
    159     -12.7579      1.00000
    160     -12.7432      1.00000
    161     -12.5947      1.00000
    162     -12.5763      1.00000
    163     -12.5530      1.00000
    164     -12.5348      1.00000
    165     -12.4542      1.00000
    166     -12.4247      1.00000
    167     -12.4143      1.00000
    168     -12.3552      1.00000
    169     -12.3381      1.00000
    170     -12.3121      1.00000
    171     -12.2990      1.00000
    172     -12.2344      1.00000
    173     -12.1850      1.00000
    174     -12.1339      1.00000
    175     -11.8514      1.00000
    176     -11.6513      1.00000
    177     -11.6255      1.00000
    178     -11.5210      1.00000
    179     -11.4500      1.00000
    180     -11.3813      1.00000
    181     -11.3528      1.00000
    182     -11.2242      1.00000
    183     -10.7215      1.00000
    184     -10.6947      1.00000
    185     -10.6652      1.00000
    186     -10.6568      1.00000
    187     -10.6257      1.00000
    188     -10.5927      1.00000
    189     -10.5583      1.00000
    190     -10.5006      1.00000
    191     -10.4974      1.00000
    192     -10.4729      1.00000
    193     -10.4578      1.00000
    194     -10.4179      1.00000
    195     -10.4021      1.00000
    196     -10.3826      1.00000
    197     -10.3203      1.00000
    198     -10.2093      1.00000
    199     -10.1897      1.00000
    200     -10.1821      1.00000
    201     -10.1583      1.00000
    202     -10.1127      1.00000
    203     -10.0921      1.00000
    204     -10.0390      1.00000
    205     -10.0238      1.00000
    206      -9.9907      1.00000
    207      -9.9840      1.00000
    208      -9.9511      1.00000
    209      -9.9384      1.00000
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    560       4.7063      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.0021      1.00000
      2     -27.9865      1.00000
      3     -27.9731      1.00000
      4     -27.9608      1.00000
      5     -27.9560      1.00000
      6     -27.9546      1.00000
      7     -27.9107      1.00000
      8     -27.8979      1.00000
      9     -27.8627      1.00000
     10     -26.7413      1.00000
     11     -26.6763      1.00000
     12     -26.6723      1.00000
     13     -26.6213      1.00000
     14     -26.6186      1.00000
     15     -26.6165      1.00000
     16     -26.5803      1.00000
     17     -26.5494      1.00000
     18     -26.5448      1.00000
     19     -26.4633      1.00000
     20     -26.3224      1.00000
     21     -26.2828      1.00000
     22     -26.2812      1.00000
     23     -26.2523      1.00000
     24     -26.2453      1.00000
     25     -26.2409      1.00000
     26     -26.2352      1.00000
     27     -26.1924      1.00000
     28     -26.1917      1.00000
     29     -26.1530      1.00000
     30     -26.1322      1.00000
     31     -26.0691      1.00000
     32     -26.0410      1.00000
     33     -26.0144      1.00000
     34     -21.7552      1.00000
     35     -21.6949      1.00000
     36     -21.6675      1.00000
     37     -21.6176      1.00000
     38     -21.6081      1.00000
     39     -21.5903      1.00000
     40     -21.5828      1.00000
     41     -21.5438      1.00000
     42     -21.5247      1.00000
     43     -21.4686      1.00000
     44     -21.3495      1.00000
     45     -21.2831      1.00000
     46     -21.2683      1.00000
     47     -21.2624      1.00000
     48     -21.2564      1.00000
     49     -21.2446      1.00000
     50     -21.2158      1.00000
     51     -21.2086      1.00000
     52     -21.2025      1.00000
     53     -21.1540      1.00000
     54     -21.1410      1.00000
     55     -21.0891      1.00000
     56     -21.0334      1.00000
     57     -21.0110      1.00000
     58     -20.5493      1.00000
     59     -20.3968      1.00000
     60     -20.3686      1.00000
     61     -20.2542      1.00000
     62     -20.2049      1.00000
     63     -20.1564      1.00000
     64     -20.1319      1.00000
     65     -20.0507      1.00000
     66     -20.0447      1.00000
     67     -19.9978      1.00000
     68     -19.9472      1.00000
     69     -19.9402      1.00000
     70     -19.9340      1.00000
     71     -19.7997      1.00000
     72     -19.7361      1.00000
     73     -19.7251      1.00000
     74     -19.6972      1.00000
     75     -19.6845      1.00000
     76     -19.5855      1.00000
     77     -19.5658      1.00000
     78     -19.4962      1.00000
     79     -19.4872      1.00000
     80     -19.4325      1.00000
     81     -19.4282      1.00000
     82     -19.3417      1.00000
     83     -19.2682      1.00000
     84     -19.1027      1.00000
     85     -19.0686      1.00000
     86     -18.9679      1.00000
     87     -18.9422      1.00000
     88     -18.9126      1.00000
     89     -18.8015      1.00000
     90     -18.7607      1.00000
     91     -18.7230      1.00000
     92     -18.6396      1.00000
     93     -18.5466      1.00000
     94     -17.2793      1.00000
     95     -17.2615      1.00000
     96     -17.1432      1.00000
     97     -17.1099      1.00000
     98     -17.0590      1.00000
     99     -17.0349      1.00000
    100     -16.9925      1.00000
    101     -16.9292      1.00000
    102     -16.9237      1.00000
    103     -16.8994      1.00000
    104     -16.8487      1.00000
    105     -16.8283      1.00000
    106     -16.7875      1.00000
    107     -16.7500      1.00000
    108     -16.6795      1.00000
    109     -16.6436      1.00000
    110     -14.9048      1.00000
    111     -14.8883      1.00000
    112     -14.7587      1.00000
    113     -14.7517      1.00000
    114     -14.7331      1.00000
    115     -14.6974      1.00000
    116     -14.6214      1.00000
    117     -14.5745      1.00000
    118     -14.5696      1.00000
    119     -14.5532      1.00000
    120     -14.5349      1.00000
    121     -14.5321      1.00000
    122     -14.4830      1.00000
    123     -14.4260      1.00000
    124     -14.4048      1.00000
    125     -14.3806      1.00000
    126     -14.3523      1.00000
    127     -14.3058      1.00000
    128     -14.3033      1.00000
    129     -14.2847      1.00000
    130     -14.2284      1.00000
    131     -14.1695      1.00000
    132     -14.1451      1.00000
    133     -14.1280      1.00000
    134     -14.1179      1.00000
    135     -14.0727      1.00000
    136     -14.0355      1.00000
    137     -13.9811      1.00000
    138     -13.9695      1.00000
    139     -13.9479      1.00000
    140     -13.9302      1.00000
    141     -13.9260      1.00000
    142     -13.8768      1.00000
    143     -13.7923      1.00000
    144     -13.7730      1.00000
    145     -13.7485      1.00000
    146     -13.6888      1.00000
    147     -13.6862      1.00000
    148     -13.6712      1.00000
    149     -13.6184      1.00000
    150     -13.5773      1.00000
    151     -13.5396      1.00000
    152     -13.5291      1.00000
    153     -13.5165      1.00000
    154     -13.4765      1.00000
    155     -13.4504      1.00000
    156     -13.4171      1.00000
    157     -13.3372      1.00000
    158     -13.3115      1.00000
    159     -12.7565      1.00000
    160     -12.7429      1.00000
    161     -12.5806      1.00000
    162     -12.5746      1.00000
    163     -12.5480      1.00000
    164     -12.5292      1.00000
    165     -12.4530      1.00000
    166     -12.4218      1.00000
    167     -12.3999      1.00000
    168     -12.3535      1.00000
    169     -12.3308      1.00000
    170     -12.3076      1.00000
    171     -12.2836      1.00000
    172     -12.2277      1.00000
    173     -12.1616      1.00000
    174     -12.1274      1.00000
    175     -11.8476      1.00000
    176     -11.6301      1.00000
    177     -11.6225      1.00000
    178     -11.5178      1.00000
    179     -11.4284      1.00000
    180     -11.3785      1.00000
    181     -11.3343      1.00000
    182     -11.1959      1.00000
    183     -10.6713      1.00000
    184     -10.6596      1.00000
    185     -10.6547      1.00000
    186     -10.6296      1.00000
    187     -10.6253      1.00000
    188     -10.5830      1.00000
    189     -10.5351      1.00000
    190     -10.4980      1.00000
    191     -10.4946      1.00000
    192     -10.4713      1.00000
    193     -10.4421      1.00000
    194     -10.3994      1.00000
    195     -10.3966      1.00000
    196     -10.3722      1.00000
    197     -10.3190      1.00000
    198     -10.1948      1.00000
    199     -10.1873      1.00000
    200     -10.1591      1.00000
    201     -10.1373      1.00000
    202     -10.1084      1.00000
    203     -10.0895      1.00000
    204     -10.0254      1.00000
    205     -10.0134      1.00000
    206      -9.9723      1.00000
    207      -9.9472      1.00000
    208      -9.9444      1.00000
    209      -9.9204      1.00000
    210      -9.9050      1.00000
    211      -9.9007      1.00000
    212      -9.8780      1.00000
    213      -9.8667      1.00000
    214      -9.8543      1.00000
    215      -9.8361      1.00000
    216      -9.8207      1.00000
    217      -9.7997      1.00000
    218      -9.7782      1.00000
    219      -9.7604      1.00000
    220      -9.7567      1.00000
    221      -9.7250      1.00000
    222      -9.7204      1.00000
    223      -9.6984      1.00000
    224      -9.6911      1.00000
    225      -9.6480      1.00000
    226      -9.6277      1.00000
    227      -9.6075      1.00000
    228      -9.5984      1.00000
    229      -9.5527      1.00000
    230      -9.5300      1.00000
    231      -9.4769      1.00000
    232      -9.3809      1.00000
    233      -9.3517      1.00000
    234      -9.3496      1.00000
    235      -9.2461      1.00000
    236      -9.2064      1.00000
    237      -9.1770      1.00000
    238      -9.1689      1.00000
    239      -9.1365      1.00000
    240      -9.0840      1.00000
    241      -9.0545      1.00000
    242      -8.9493      1.00000
    243      -8.6408      1.00000
    244      -8.6075      1.00000
    245      -8.5824      1.00000
    246      -8.5675      1.00000
    247      -8.5452      1.00000
    248      -8.4988      1.00000
    249      -8.4219      1.00000
    250      -8.3527      1.00000
    251      -8.2783      1.00000
    252      -8.2361      1.00000
    253      -8.2102      1.00000
    254      -8.1312      1.00000
    255      -8.0901      1.00000
    256      -8.0755      1.00000
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    258      -8.0204      1.00000
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    260      -7.9786      1.00000
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    262      -7.9247      1.00000
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    264      -7.8858      1.00000
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    266      -7.8482      1.00000
    267      -7.7762      1.00000
    268      -7.7640      1.00000
    269      -7.6954      1.00000
    270      -7.6778      1.00000
    271      -7.6688      1.00000
    272      -7.6470      1.00000
    273      -7.6268      1.00000
    274      -7.5822      1.00000
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    276      -7.5433      1.00000
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    278      -7.5018      1.00000
    279      -7.4917      1.00000
    280      -7.4209      1.00000
    281      -7.3200      1.00000
    282      -7.3007      1.00000
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    284      -7.2268      1.00000
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    286      -7.1979      1.00000
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    288      -7.1177      1.00000
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    290      -7.0577      1.00000
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    292      -7.0069      1.00000
    293      -6.9933      1.00000
    294      -6.9842      1.00000
    295      -6.9703      1.00000
    296      -6.9580      1.00000
    297      -6.9342      1.00000
    298      -6.9181      1.00000
    299      -6.8888      1.00000
    300      -6.8804      1.00000
    301      -6.8685      1.00000
    302      -6.8177      1.00000
    303      -6.7965      1.00000
    304      -6.7635      1.00000
    305      -6.7387      1.00000
    306      -6.7194      1.00000
    307      -6.6987      1.00000
    308      -6.6823      1.00000
    309      -6.6567      1.00000
    310      -6.6304      1.00000
    311      -6.6189      1.00000
    312      -6.5957      1.00000
    313      -6.5883      1.00000
    314      -6.5743      1.00000
    315      -6.5624      1.00000
    316      -6.5329      1.00000
    317      -6.5245      1.00000
    318      -6.5096      1.00000
    319      -6.4864      1.00000
    320      -6.4831      1.00000
    321      -6.4675      1.00000
    322      -6.4379      1.00000
    323      -6.4323      1.00000
    324      -6.4281      1.00000
    325      -6.4166      1.00000
    326      -6.4079      1.00000
    327      -6.3782      1.00000
    328      -6.3755      1.00000
    329      -6.3509      1.00000
    330      -6.2895      1.00000
    331      -6.2830      1.00000
    332      -6.2706      1.00000
    333      -6.2621      1.00000
    334      -6.2486      1.00000
    335      -6.2247      1.00000
    336      -6.2153      1.00000
    337      -6.1923      1.00000
    338      -6.1779      1.00000
    339      -6.1696      1.00000
    340      -6.1600      1.00000
    341      -6.1533      1.00000
    342      -6.1365      1.00000
    343      -6.1160      1.00000
    344      -6.0760      1.00000
    345      -6.0221      1.00000
    346      -6.0084      1.00000
    347      -5.9830      1.00000
    348      -5.9699      1.00000
    349      -5.9370      1.00000
    350      -5.9169      1.00000
    351      -5.9136      1.00000
    352      -5.8924      1.00000
    353      -5.8845      1.00000
    354      -5.8788      1.00000
    355      -5.8696      1.00000
    356      -5.8562      1.00000
    357      -5.8395      1.00000
    358      -5.8151      1.00000
    359      -5.8107      1.00000
    360      -5.7922      1.00000
    361      -5.7844      1.00000
    362      -5.7484      1.00000
    363      -5.7337      1.00000
    364      -5.7105      1.00000
    365      -5.6769      1.00000
    366      -5.6517      1.00000
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    368      -5.5894      1.00000
    369      -5.5596      1.00000
    370      -5.5578      1.00000
    371      -5.5498      1.00000
    372      -5.5412      1.00000
    373      -5.5302      1.00000
    374      -5.4851      1.00000
    375      -5.4298      1.00000
    376      -5.3788      1.00000
    377      -5.3631      1.00000
    378      -5.3590      1.00000
    379      -5.3454      1.00000
    380      -5.3227      1.00000
    381      -5.3051      1.00000
    382      -5.2980      1.00000
    383      -5.2919      1.00000
    384      -5.2732      1.00000
    385      -5.2488      1.00000
    386      -5.2002      1.00000
    387      -5.1885      1.00000
    388      -5.1686      1.00000
    389      -5.1649      1.00000
    390      -5.1449      1.00000
    391      -5.1253      1.00000
    392      -5.1060      1.00000
    393      -5.0996      1.00000
    394      -5.0910      1.00000
    395      -5.0823      1.00000
    396      -5.0719      1.00000
    397      -5.0457      1.00000
    398      -5.0163      1.00000
    399      -4.9756      1.00000
    400      -4.9515      1.00000
    401      -4.9410      1.00000
    402      -4.9265      1.00000
    403      -4.9116      1.00000
    404      -4.9012      1.00000
    405      -4.8850      1.00000
    406      -4.8788      1.00000
    407      -4.8759      1.00000
    408      -4.8019      1.00000
    409      -4.7858      1.00000
    410      -4.7754      1.00000
    411      -4.7655      1.00000
    412      -4.7643      1.00000
    413      -4.7459      1.00000
    414      -4.7293      1.00000
    415      -4.7172      1.00000
    416      -4.6978      1.00000
    417      -4.6694      1.00000
    418      -4.6192      1.00000
    419      -4.5645      1.00000
    420      -4.5215      1.00000
    421      -4.5117      1.00000
    422      -4.4768      1.00000
    423      -4.2532      1.00000
    424      -4.2247      1.00000
    425      -4.1070      1.00000
    426      -4.0811      1.00000
    427      -3.9689      1.00000
    428      -3.9564      1.00000
    429      -3.9499      1.00000
    430      -3.8585      1.00000
    431      -3.8445      1.00000
    432      -3.8318      1.00000
    433      -3.7562      1.00000
    434      -3.7406      1.00000
    435      -3.7118      1.00000
    436      -3.6463      1.00000
    437      -3.5852      1.00000
    438      -3.5472      1.00000
    439      -3.3690      0.00000
    440      -3.3065      0.00000
    441      -2.7951      0.00000
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    443      -0.6576      0.00000
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    458      -0.0987      0.00000
    459      -0.0627      0.00000
    460      -0.0362      0.00000
    461      -0.0168      0.00000
    462      -0.0014      0.00000
    463       0.0180      0.00000
    464       0.0605      0.00000
    465       0.0765      0.00000
    466       0.1033      0.00000
    467       0.1314      0.00000
    468       0.1559      0.00000
    469       0.2119      0.00000
    470       0.2300      0.00000
    471       0.2536      0.00000
    472       0.2851      0.00000
    473       0.3062      0.00000
    474       0.3528      0.00000
    475       0.3613      0.00000
    476       0.4205      0.00000
    477       0.4593      0.00000
    478       0.5167      0.00000
    479       0.5588      0.00000
    480       0.5848      0.00000
    481       0.6023      0.00000
    482       0.6352      0.00000
    483       0.7876      0.00000
    484       0.7998      0.00000
    485       0.8355      0.00000
    486       0.8753      0.00000
    487       1.0132      0.00000
    488       1.0291      0.00000
    489       1.1423      0.00000
    490       1.2441      0.00000
    491       1.2765      0.00000
    492       1.2887      0.00000
    493       1.3719      0.00000
    494       1.3820      0.00000
    495       1.4470      0.00000
    496       1.4833      0.00000
    497       1.5070      0.00000
    498       1.5238      0.00000
    499       1.5375      0.00000
    500       1.5763      0.00000
    501       1.5959      0.00000
    502       1.6405      0.00000
    503       1.7265      0.00000
    504       1.7725      0.00000
    505       1.9059      0.00000
    506       1.9541      0.00000
    507       2.0003      0.00000
    508       2.0422      0.00000
    509       2.2324      0.00000
    510       2.2702      0.00000
    511       2.3364      0.00000
    512       2.3486      0.00000
    513       2.3690      0.00000
    514       2.3975      0.00000
    515       2.4442      0.00000
    516       2.4662      0.00000
    517       2.5255      0.00000
    518       2.5589      0.00000
    519       2.5827      0.00000
    520       2.6064      0.00000
    521       2.6591      0.00000
    522       2.6721      0.00000
    523       2.7165      0.00000
    524       2.7269      0.00000
    525       2.7777      0.00000
    526       2.8794      0.00000
    527       2.8921      0.00000
    528       2.9038      0.00000
    529       2.9121      0.00000
    530       2.9541      0.00000
    531       2.9891      0.00000
    532       3.0091      0.00000
    533       3.0155      0.00000
    534       3.0384      0.00000
    535       3.0615      0.00000
    536       3.0756      0.00000
    537       3.1183      0.00000
    538       3.1266      0.00000
    539       3.1579      0.00000
    540       3.1634      0.00000
    541       3.1798      0.00000
    542       3.2057      0.00000
    543       3.2080      0.00000
    544       3.2221      0.00000
    545       3.2374      0.00000
    546       3.2616      0.00000
    547       3.2815      0.00000
    548       3.3087      0.00000
    549       3.3252      0.00000
    550       3.3443      0.00000
    551       3.6241      0.00000
    552       3.9542      0.00000
    553       3.9346      0.00000
    554       4.0788      0.00000
    555       4.1686      0.00000
    556       4.2540      0.00000
    557       4.3032      0.00000
    558       4.4250      0.00000
    559       4.3454      0.00000
    560       4.6967      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
-30.302  -0.014  -0.001   4.969   0.006   0.000   0.004   0.011
 -0.014 -30.297  -0.002   0.006   4.967   0.001   0.003   0.008
 -0.001  -0.002 -30.309   0.000   0.001   4.972   0.020   0.063
  4.969   0.006   0.000   5.707  -0.001  -0.000  -0.000   0.000
  0.006   4.967   0.001  -0.001   5.707  -0.000  -0.000   0.000
  0.000   0.001   4.972  -0.000  -0.000   5.707  -0.002  -0.000
  0.004   0.003   0.020  -0.000  -0.000  -0.002   1.417   7.108
  0.011   0.008   0.063   0.000   0.000  -0.000   7.108  35.127
 pseudopotential strength for first ion, spin component:           2
-30.302  -0.014  -0.001   4.969   0.006   0.000   0.004   0.011
 -0.014 -30.297  -0.002   0.006   4.967   0.001   0.003   0.008
 -0.001  -0.002 -30.309   0.000   0.001   4.972   0.020   0.063
  4.969   0.006   0.000   5.707  -0.001  -0.000  -0.000   0.000
  0.006   4.967   0.001  -0.001   5.707  -0.000  -0.000   0.000
  0.000   0.001   4.972  -0.000  -0.000   5.707  -0.002  -0.000
  0.004   0.003   0.020  -0.000  -0.000  -0.002   1.417   7.108
  0.011   0.008   0.063   0.000   0.000  -0.000   7.108  35.127
 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  -0.004   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  -0.004  -0.043   0.256  -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        0.028   5.966   0.000   5.994
  2        0.026   5.964   0.000   5.991
  3        0.027   5.965   0.000   5.992
  4        0.144   0.151   0.054   0.349
  5        0.142   0.147   0.052   0.341
  6        0.146   0.157   0.057   0.360
  7        0.142   0.147   0.052   0.341
  8        0.144   0.150   0.053   0.347
  9        0.146   0.154   0.056   0.356
 10        0.147   0.156   0.056   0.360
 11        0.144   0.150   0.054   0.348
 12        0.142   0.148   0.053   0.343
 13        0.142   0.150   0.054   0.347
 14        0.142   0.149   0.054   0.345
 15        0.455   0.635   8.137   9.227
 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   0.686
 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   0.685
 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   0.684
 37        0.638   0.048   0.000   0.686
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.635   0.045   0.000   0.680
 41        0.641   0.043   0.000   0.684
 42        0.641   0.043   0.000   0.684
 43        0.639   0.044   0.000   0.683
 44        0.870   1.774   0.000   2.645
 45        0.870   1.772   0.000   2.641
 46        0.870   1.771   0.000   2.641
 47        0.870   1.772   0.000   2.642
 48        0.870   1.771   0.000   2.641
 49        0.869   1.772   0.000   2.640
 50        0.868   1.771   0.000   2.640
 51        0.870   1.771   0.000   2.641
 52        0.870   1.775   0.000   2.644
 53        0.872   1.777   0.000   2.648
 54        0.872   1.777   0.000   2.649
 55        0.871   1.776   0.000   2.647
 56        0.872   1.776   0.000   2.648
 57        0.870   1.774   0.000   2.644
 58        0.870   1.776   0.000   2.646
 59        0.872   1.777   0.000   2.649
 60        0.870   1.772   0.000   2.642
 61        0.870   1.770   0.000   2.640
 62        0.869   1.772   0.000   2.641
 63        0.869   1.770   0.000   2.639
 64        0.870   1.772   0.000   2.641
 65        0.869   1.773   0.000   2.642
 66        0.870   1.772   0.000   2.642
 67        0.870   1.772   0.000   2.642
 68        0.876   1.776   0.000   2.652
 69        0.876   1.781   0.000   2.656
 70        0.876   1.775   0.000   2.651
 71        0.875   1.777   0.000   2.653
 72        0.875   1.776   0.000   2.651
 73        0.877   1.771   0.000   2.648
 74        0.875   1.777   0.000   2.652
 75        0.876   1.770   0.000   2.646
 76        0.875   1.771   0.000   2.646
 77        0.875   1.779   0.000   2.654
 78        0.876   1.776   0.000   2.653
 79        0.874   1.775   0.000   2.649
 80        0.875   1.778   0.000   2.653
 81        0.875   1.772   0.000   2.647
 82        0.874   1.776   0.000   2.651
 83        0.876   1.775   0.000   2.651
 84        0.875   1.766   0.000   2.642
 85        0.874   1.776   0.000   2.650
 86        0.875   1.772   0.000   2.647
 87        0.874   1.772   0.000   2.647
 88        0.875   1.777   0.000   2.652
 89        0.875   1.769   0.000   2.644
 90        0.874   1.775   0.000   2.649
 91        0.874   1.773   0.000   2.648
 92        0.864   1.794   0.000   2.658
 93        0.865   1.792   0.000   2.657
 94        0.864   1.794   0.000   2.657
 95        0.864   1.792   0.000   2.656
 96        0.863   1.790   0.000   2.653
 97        0.863   1.794   0.000   2.657
 98        0.863   1.791   0.000   2.655
 99        0.862   1.791   0.000   2.653
100        0.862   1.792   0.000   2.655
101        0.864   1.792   0.000   2.656
102        0.864   1.793   0.000   2.656
103        0.863   1.791   0.000   2.654
104        0.864   1.792   0.000   2.656
105        0.862   1.790   0.000   2.652
106        0.863   1.791   0.000   2.655
107        0.864   1.794   0.000   2.657
108        0.861   1.788   0.000   2.649
109        0.863   1.786   0.000   2.648
110        0.862   1.787   0.000   2.649
111        0.862   1.786   0.000   2.648
112        0.863   1.789   0.000   2.652
113        0.862   1.789   0.000   2.650
114        0.863   1.787   0.000   2.650
115        0.862   1.786   0.000   2.649
116        0.841   1.806   0.000   2.647
117        1.266   2.586   0.000   3.851
118        1.264   2.588   0.000   3.852
119        1.265   2.576   0.000   3.841
120        1.264   2.587   0.000   3.851
121        1.262   2.585   0.000   3.847
122        1.270   2.577   0.000   3.847
123        1.264   2.584   0.000   3.848
124        1.264   2.575   0.000   3.840
125        1.260   2.573   0.000   3.833
126        1.264   2.590   0.000   3.854
127        1.267   2.579   0.000   3.847
128        1.257   2.574   0.000   3.831
129        1.264   2.588   0.000   3.852
130        1.261   2.573   0.000   3.833
131        1.257   2.575   0.000   3.832
132        1.267   2.584   0.000   3.851
133        1.265   2.573   0.000   3.838
134        1.264   2.581   0.000   3.845
135        1.269   2.575   0.000   3.845
136        1.262   2.587   0.000   3.848
137        1.263   2.588   0.000   3.851
138        1.267   2.574   0.000   3.841
139        1.264   2.585   0.000   3.849
140        1.265   2.580   0.000   3.845
141        1.264   2.589   0.000   3.853
142        1.268   2.583   0.000   3.851
143        1.265   2.589   0.000   3.855
144        1.266   2.586   0.000   3.851
145        1.266   2.578   0.000   3.844
146        1.265   2.586   0.000   3.851
147        1.270   2.577   0.000   3.847
148        1.262   2.592   0.000   3.854
149        1.266   2.581   0.000   3.847
150        1.263   2.586   0.000   3.850
151        1.266   2.576   0.000   3.842
152        1.264   2.587   0.000   3.851
153        1.262   2.584   0.000   3.847
154        1.269   2.576   0.000   3.845
155        1.264   2.583   0.000   3.847
156        1.265   2.573   0.000   3.839
157        1.267   2.571   0.000   3.838
158        1.263   2.584   0.000   3.848
159        1.267   2.577   0.000   3.844
160        1.263   2.583   0.000   3.846
161        1.264   2.581   0.000   3.845
162        1.268   2.581   0.000   3.848
163        1.264   2.582   0.000   3.846
164        1.267   2.573   0.000   3.840
165        1.279   2.569   0.000   3.847
166        1.279   2.568   0.000   3.847
167        1.280   2.562   0.000   3.842
168        1.279   2.568   0.000   3.847
169        1.278   2.566   0.000   3.844
170        1.281   2.565   0.000   3.846
171        1.280   2.567   0.000   3.847
172        1.278   2.560   0.000   3.839
173        1.282   2.568   0.000   3.850
174        1.279   2.570   0.000   3.849
175        1.280   2.566   0.000   3.845
176        1.281   2.571   0.000   3.852
177        1.279   2.569   0.000   3.848
178        1.282   2.567   0.000   3.849
179        1.282   2.572   0.000   3.854
180        1.280   2.567   0.000   3.847
181        1.278   2.559   0.000   3.837
182        1.279   2.567   0.000   3.847
183        1.280   2.566   0.000   3.846
184        1.279   2.566   0.000   3.845
185        1.279   2.568   0.000   3.847
186        1.280   2.562   0.000   3.842
187        1.279   2.566   0.000   3.845
188        1.278   2.566   0.000   3.844
189        1.279   2.569   0.000   3.847
190        1.281   2.567   0.000   3.848
191        1.279   2.570   0.000   3.849
192        1.279   2.568   0.000   3.847
193        1.279   2.562   0.000   3.840
194        1.280   2.569   0.000   3.849
195        1.281   2.566   0.000   3.847
196        1.279   2.568   0.000   3.847
197        1.279   2.567   0.000   3.846
198        1.279   2.568   0.000   3.846
199        1.280   2.562   0.000   3.842
200        1.279   2.567   0.000   3.846
201        1.279   2.566   0.000   3.845
202        1.281   2.565   0.000   3.846
203        1.280   2.566   0.000   3.846
204        1.279   2.562   0.000   3.840
205        1.279   2.560   0.000   3.839
206        1.279   2.567   0.000   3.846
207        1.280   2.564   0.000   3.844
208        1.279   2.564   0.000   3.843
209        1.279   2.563   0.000   3.842
210        1.280   2.566   0.000   3.846
211        1.279   2.568   0.000   3.846
212        1.279   2.560   0.000   3.839
213        1.591   3.631   0.000   5.222
214        1.594   3.624   0.000   5.217
215        1.591   3.629   0.000   5.219
216        1.614   3.130   0.000   4.743
------------------------------------------------
tot      211.921 412.515   8.732 633.168
 


 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   0.055   1.738   1.787
 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        0.002   0.001   0.000   0.003
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.002   0.000   0.002
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.003   0.000   0.003
 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   0.000   0.000   0.000
 52        0.000   0.001   0.000   0.001
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.002   0.000   0.002
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.001
 58        0.000   0.001   0.000   0.002
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.001   0.000   0.001
 64        0.000   0.000   0.000   0.001
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.002   0.003   0.000   0.005
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.002   0.005   0.000   0.007
 80        0.000   0.000   0.000   0.000
 81        0.002   0.003   0.000   0.005
 82        0.002   0.005   0.000   0.007
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.001   0.000   0.001
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.001   0.000   0.002
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.001
106        0.000   0.001   0.000   0.001
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        0.001   0.008   0.000   0.008
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.023   0.074   0.000   0.097
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.024   0.083   0.000   0.107
129        0.000   0.000   0.000   0.000
130        0.023   0.074   0.000   0.096
131        0.024   0.082   0.000   0.106
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000  -0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138       -0.000   0.000   0.000   0.000
139        0.000  -0.000   0.000  -0.000
140        0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000  -0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000   0.000   0.000  -0.000
148        0.000  -0.000   0.000  -0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000  -0.000   0.000   0.000
157        0.002   0.005   0.000   0.006
158       -0.000   0.000   0.000   0.000
159       -0.000  -0.000   0.000  -0.000
160        0.002   0.008   0.000   0.010
161        0.002   0.009   0.000   0.010
162       -0.000  -0.000   0.000  -0.000
163       -0.000   0.000   0.000   0.000
164        0.001   0.005   0.000   0.007
165       -0.000  -0.000   0.000  -0.000
166        0.000   0.000   0.000   0.000
167        0.000   0.000   0.000   0.000
168       -0.000  -0.000   0.000  -0.000
169        0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000  -0.000   0.000  -0.000
173        0.002   0.000   0.000   0.002
174        0.000   0.000   0.000   0.000
175        0.000   0.000   0.000   0.000
176        0.002   0.003   0.000   0.005
177        0.000   0.000   0.000   0.000
178        0.002   0.000   0.000   0.002
179        0.002   0.001   0.000   0.003
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000   0.000   0.000   0.000
184        0.000   0.000   0.000   0.000
185        0.000   0.000   0.000   0.000
186        0.000   0.000   0.000   0.000
187        0.000   0.000   0.000   0.000
188        0.000  -0.000   0.000  -0.000
189        0.000   0.000   0.000   0.000
190        0.000   0.000   0.000   0.000
191        0.000   0.000   0.000   0.000
192        0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000   0.000   0.000   0.000
195        0.000   0.000   0.000   0.000
196        0.000  -0.000   0.000  -0.000
197        0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199        0.000   0.000   0.000   0.000
200       -0.000   0.000   0.000   0.000
201        0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.000
203       -0.000   0.000   0.000   0.000
204        0.000   0.000   0.000   0.000
205        0.000   0.010   0.000   0.010
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.017   0.000   0.017
209        0.000   0.018   0.000   0.018
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212        0.000   0.012   0.000   0.012
213       -0.000   0.000   0.000   0.000
214        0.002   0.017   0.000   0.018
215        0.000   0.000   0.000   0.000
216        0.014   1.199   0.000   1.213
------------------------------------------------
tot        0.131   1.713   1.738   3.582
 
    FORLOC:  cpu time    0.2372: real time    0.2375
    FORNL :  cpu time   14.2773: real time   14.3257
    STRESS:  cpu time   18.1329: real time   18.1923
    FORCOR:  cpu time    0.9229: real time    0.9231
    OFIELD:  cpu time    0.0021: real time    0.0021

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

         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)  -14.64190

 E6    (eV) :   -10.0181
 E8    (eV) :    -4.6238
 % E8        : 31.58
    FORVDW:  cpu time    1.9709: real time    1.9711

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   553.92511   553.92511   553.92511
  Ewald   12132.35284 18540.50964 19804.26506    11.26319  -243.38618  -125.88870
  Hartree 24552.80034 30254.30827 32013.63394    11.82648    -3.62187   -44.16510
  E(xc)   -3583.73228 -3581.20899 -3583.27344    -0.02685    -1.22748    -0.51053
  Local  -47764.73320-59823.76401-62890.78687   -23.24545   225.25604   162.76243
  n-local -1252.90228 -1256.79070 -1254.52450     0.01108     3.19875     2.35012
  augment   313.88470   308.10636   315.26159    -0.02332     0.12099    -0.12200
  Kinetic 15067.70970 15016.34576 15059.88269     0.36168    19.90851     5.60372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.86773    -7.01755    -6.92461     0.00099    -0.09457    -0.00517
  -------------------------------------------------------------------------------------
  Total      12.43719     4.41389    11.45897     0.16781     0.15419     0.02477
  in kB       3.00144     1.06520     2.76537     0.04050     0.03721     0.00598
  external pressure =        2.28 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
 -----------------------------------------------------------------------------------------------
   -.320E+03 -.220E+02 -.159E+02   0.315E+03 0.211E+02 0.153E+02   0.484E+01 0.859E+00 0.625E+00
   -.675E+01 0.648E+02 -.362E+03   0.681E+01 -.654E+02 0.357E+03   -.525E-01 0.560E+00 0.515E+01
   0.179E+02 -.328E+03 -.265E+02   -.170E+02 0.323E+03 0.260E+02   -.865E+00 0.497E+01 0.516E+00
   0.156E+02 -.175E+01 -.112E+03   -.157E+02 0.201E+01 0.110E+03   0.168E+00 -.307E+00 0.154E+01
   0.138E+02 -.461E+01 0.111E+03   -.145E+02 0.463E+01 -.110E+03   0.887E+00 -.275E-01 -.167E+01
   0.139E+01 0.122E+03 0.173E+02   -.127E+01 -.121E+03 -.178E+02   -.141E+00 -.179E+01 0.558E+00
   -.116E+03 0.133E+02 -.678E+01   0.114E+03 -.140E+02 0.675E+01   0.157E+01 0.737E+00 0.366E-01
   0.113E+03 0.950E+01 -.523E+01   -.112E+03 -.972E+01 0.543E+01   -.151E+01 0.247E+00 -.243E+00
   0.122E+02 -.113E+03 -.156E+01   -.125E+02 0.112E+03 0.177E+01   0.304E+00 0.164E+01 -.250E+00
   0.162E+02 0.108E+03 -.844E+01   -.168E+02 -.107E+03 0.826E+01   0.709E+00 -.141E+01 0.235E+00
   0.199E+01 0.450E+01 -.110E+03   -.210E+01 -.486E+01 0.109E+03   0.130E+00 0.430E+00 0.154E+01
   0.321E+01 0.662E+01 0.103E+03   -.308E+01 -.732E+01 -.101E+03   -.160E+00 0.826E+00 -.160E+01
   0.128E+03 0.151E+02 0.150E+02   -.127E+03 -.153E+02 -.154E+02   -.169E+01 0.215E+00 0.481E+00
   -.130E+03 0.163E+02 0.177E+02   0.128E+03 -.163E+02 -.181E+02   0.181E+01 0.104E+00 0.489E+00
   0.241E+00 -.299E+03 0.750E+02   -.173E+00 0.301E+03 -.759E+02   -.749E-01 -.299E+01 0.956E+00
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   0.395E+03 0.555E+02 -.848E+02   -.425E+03 -.690E+02 0.105E+03   0.300E+02 0.135E+02 -.203E+02
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   0.133E+02 0.108E+03 -.279E+02   -.133E+02 -.109E+03 0.280E+02   0.784E-01 0.837E+00 -.146E+00
   -.211E+01 -.702E+03 0.571E+02   0.225E+01 0.723E+03 -.584E+02   -.137E+00 -.207E+02 0.131E+01
 -----------------------------------------------------------------------------------------------
   -.103E+02 0.229E+02 -.829E+01   -.697E-12 -.227E-12 0.108E-11   0.103E+02 -.230E+02 0.829E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.82807     18.74403     18.22019        -0.000611     -0.001630      0.002298
      0.02481     18.85100     11.79357         0.002925     -0.001196      0.001035
      0.41728     12.10882     18.23369        -0.000542     -0.000422      0.002428
      9.23317      0.08628      2.60156         0.001837     -0.001791     -0.001258
      9.25006      0.02864     16.15732        -0.000161     -0.002792     -0.000960
     18.56748     16.46685      9.31612        -0.000020      0.003307      0.000758
      2.52910      9.48662      0.00399        -0.000121     -0.000486      0.000011
     15.98982      9.49233      0.02857         0.000173      0.000035      0.000070
      9.25190      2.65998      0.01225        -0.001136     -0.002495      0.000943
      9.24773     16.56414      0.02855        -0.001015     -0.002968      0.000041
     18.56122      9.56446      2.60804         0.000935     -0.001471     -0.000356
     18.57167      9.49411     16.13375         0.000591     -0.001952     -0.001178
     16.10870     -0.00414      9.34825        -0.000419      0.002210     -0.001114
      2.43709     19.04320      9.29417        -0.001126      0.000914     -0.000661
     18.60020      2.87727      9.31947        -0.000529     -0.003572      0.000433
     13.65039      5.09231      1.99183        -0.003588      0.003398     -0.004934
      5.09103     13.82236     16.60561        -0.002735     -0.000501      0.002217
     13.45253     13.80807     16.63321         0.002167     -0.000311      0.003247
      5.02063      5.28018      2.10927         0.005019      0.000135     -0.006269
      4.99024      5.13379     16.63193         0.002666     -0.000344      0.004186
     13.59250     14.05271      1.88458         0.003155      0.001612     -0.003687
      5.06853     13.90463      1.99577        -0.002470      0.000973      0.000216
     13.53161      5.17490     16.61758         0.000466     -0.001862      0.007210
      4.92614      2.03975     13.63010        -0.004020     -0.001506      0.000957
     13.57550     17.05394      4.98642         0.002460      0.002835     -0.001902
     13.43124     16.83051     13.55551         0.002053      0.005793      0.003021
      4.88599      2.09123      5.00639         0.001554     -0.001898      0.000894
      5.15064     16.79695      5.19181        -0.001481      0.004557     -0.001271
     13.81234      1.91278     13.80717         0.000853     -0.004914      0.001624
     13.60486      2.07140      5.06988         0.000497     -0.001960     -0.003919
      4.97892     16.96185     13.65603         0.000624      0.002383     -0.000635
      1.95690     13.91074      4.99177        -0.001799      0.005608     -0.004159
     16.59229      5.20714     13.57894         0.007435     -0.001728      0.000756
     16.62391     13.93737     13.70767        -0.001360      0.005121      0.002542
      1.98229      5.27857      5.17410         0.002742     -0.001380     -0.003860
     16.70134      5.07596      5.04084        -0.001379      0.001254     -0.001701
      2.08683     13.76615     13.50438        -0.006085      0.004354      0.000510
      1.81590      5.03190     13.71307         0.000540     -0.002909      0.003015
     16.41983     13.81974      5.13531         0.005436      0.005639     -0.005554
      0.00871      6.12240     10.99485         0.002522      0.000264      0.029067
     17.56332      7.34210     11.73346        -0.002684      0.005982      0.007639
      0.60404      7.78546     11.27466         0.001116      0.008390      0.006362
      0.31120      6.69375     12.66620        -0.006163      0.022569      0.018718
     14.08764      4.65028      2.88572         0.009271     -0.003842      0.009011
      4.65072     14.25831     15.70972        -0.005582      0.011177      0.001180
     13.89815     14.25131     15.74356         0.018783      0.005101     -0.000492
      4.56671      4.82245      2.98689        -0.009310     -0.007967      0.011789
      4.52139      4.67331     15.76348        -0.008707     -0.011433     -0.009908
     13.99716     14.45175      2.81398         0.001014     -0.003207      0.002370
      4.63548     14.31386      2.90788        -0.011085     -0.009771      0.000242
     14.01127      4.70920     15.75783         0.006100     -0.003891     -0.000318
      4.48353      2.92921     14.07695         0.002505     -0.013929     -0.012844
     13.98369     16.13731      4.56338         0.002837      0.004805      0.001069
     13.88659     15.95331     14.01230         0.018387     -0.009051      0.002653
      4.48969      3.02751      4.61617        -0.000079      0.001854      0.011291
      4.68308     15.94010      4.70941        -0.016813      0.003838     -0.002991
     14.17393      2.86935     14.18239         0.004663      0.003556     -0.000072
     14.06136      2.95070      4.61741         0.004227     -0.008142      0.002504
      4.58777     16.02461     14.04889         0.000767     -0.004676     -0.002708
      2.88545     14.31902      4.59481        -0.008613     -0.005017     -0.001237
     15.73578      4.72687     14.05113        -0.004936      0.005590      0.003458
     15.68539     14.32786     14.09998         0.014925     -0.001144     -0.001536
      2.85569      4.82200      4.70963        -0.010200     -0.004487      0.009756
     15.80383      4.64322      4.60039         0.004754      0.002379     -0.001807
      2.95889     14.22827     13.96500        -0.004229     -0.004685      0.002842
      2.73295      4.61386     14.12624        -0.005524      0.004883      0.000820
     15.58456     14.31880      4.64565         0.006643     -0.001123      0.008287
     12.31509      2.92828      2.87237        -0.005964     -0.014158     -0.000849
      6.26711     16.13823     15.83943        -0.005597      0.001245      0.003953
     12.13492     15.99522     15.73658         0.007448      0.001061     -0.000130
      6.21948      2.97808      2.86303         0.001427     -0.002512      0.000717
      6.31331      2.96727     15.74181        -0.003487     -0.005588      0.002773
     12.38852     16.34250      2.70699        -0.002989     -0.001176     -0.008179
      6.44427     16.01669      2.99715        -0.006125     -0.000955     -0.003470
     12.41668      2.82405     15.92410        -0.007268     -0.009047      0.006204
      2.66271      2.83611     12.40833        -0.005650     -0.002703      0.000679
     15.63162     16.08136      6.39110         0.007857      0.004868      0.010108
     15.71212     16.11459     12.37435        -0.001465      0.010243      0.003171
      2.76405      2.97805      6.37022        -0.000866      0.001501      0.006774
      2.88270     16.03150      6.38914         0.000761     -0.001194     -0.004698
     15.92701      2.85382     12.44084         0.006711      0.007676     -0.000299
     15.79872      2.91023      6.36792         0.006737     -0.001310      0.000903
      2.83954     16.08512     12.32164        -0.000774      0.003917     -0.001109
      2.76614     12.68195      2.75047        -0.004665      0.003659      0.004091
     15.63749      6.57201     15.70907         0.003947     -0.003570      0.010675
     15.75975     12.62589     15.89855         0.001126      0.006454     -0.008343
      2.89379      6.64279      3.02130         0.004335     -0.012044      0.004151
     15.82907      6.39810      2.84510        -0.001229     -0.004083     -0.000574
      2.94791     12.46144     15.69964        -0.012921     -0.001235     -0.003106
      2.73417      6.38457     15.86055         0.002294     -0.005757      0.001419
     15.64498     12.59527      2.87200         0.008221     -0.004705     -0.002176
     13.50410      3.52056      3.46852        -0.002798      0.000677     -0.004276
      5.16642     15.44827     15.18265        -0.006703      0.003804      0.004267
     13.30519     15.36619     15.13888        -0.006933      0.006827      0.003959
      5.08127      3.62625      3.50036        -0.005063      0.005153     -0.018071
      5.09335      3.53552     15.17993         0.001764      0.009538      0.012704
     13.46606     15.62155      3.37218        -0.001345     -0.009615     -0.019411
      5.24801     15.39626      3.55206         0.001347     -0.003289     -0.004343
     13.54612      3.48034     15.27369         0.008729     -0.004942     -0.000476
      3.30374      3.47031     13.55410         0.002813     -0.002472      0.002281
     15.04893     15.48957      5.19473         0.005640     -0.000850     -0.007170
     15.07906     15.43671     13.49787        -0.009841      0.008527      0.002424
      3.37861      3.62517      5.21876         0.004695      0.004168     -0.014956
      3.50016     15.40564      5.22716         0.001496      0.008301     -0.007505
     15.26779      3.49520     13.57375         0.005898      0.003544      0.002182
     15.21254      3.51221      5.17842        -0.003666     -0.000956      0.003400
      3.48285     15.41817     13.44600        -0.005492      0.005577     -0.000589
      3.45079     13.77891      3.43183        -0.001225     -0.006653     -0.005500
     15.11000      5.32999     15.14983         0.002209     -0.011428      0.004916
     15.09449     13.73821     15.22517         0.000533      0.007678      0.002601
      3.45270      5.41929      3.59191         0.011150      0.001964     -0.017854
     15.23622      5.21312      3.45468        -0.011170      0.000981     -0.004269
      3.54401     13.65274     15.10053         0.002704     -0.002080      0.000671
      3.34067      5.21166     15.23712         0.002375     -0.002970      0.011756
     15.05808     13.79922      3.45566        -0.000342      0.004441     -0.004778
     18.59852      6.98637     11.66838        -0.003988      0.005021      0.016066
     10.66372      1.64556      2.53864         0.000865     -0.002004     -0.003121
      7.75737     17.57621     16.26546         0.000388     -0.002989     -0.001337
     10.65502     17.44507     16.20059        -0.000545     -0.000964      0.001166
      7.75597      1.58238      2.44858         0.000397     -0.001725     -0.001464
      7.97713      1.69966     16.07330         0.000407     -0.002927     -0.001620
     10.83535     17.74589      2.36442         0.000341     -0.003353      0.001769
      7.99179     17.42370      2.66277        -0.000828     -0.001516     -0.002074
     10.94113      1.38602     16.44980         0.000905     -0.002055      0.000160
      1.37626      2.51532     10.76721        -0.002456     -0.001809      0.001585
     16.93659     16.44944      8.01087        -0.000198      0.001300     -0.000410
     17.13071     16.68278     10.90829         0.001799      0.004838      0.002524
      1.43850      2.55779      7.95188        -0.000330      0.001439     -0.001358
      1.51922     16.46291      7.94555        -0.003107      0.003984     -0.003192
     17.19518      2.54709     10.78455        -0.002862     -0.000609      0.000617
     17.11066      2.54575      7.97336        -0.000579     -0.000313     -0.001554
      1.42506     16.58733     10.82932         0.002058      0.001862     -0.001257
      2.20526     11.22955      1.29925        -0.000760     -0.000771      0.001077
     15.94943      8.19411     17.03546         0.000817     -0.000871      0.001121
     16.15475     11.06273     17.27508         0.000957     -0.000769     -0.001213
      2.56759      8.28402      1.72024        -0.000970      0.000965     -0.002304
     16.15821      8.01738      1.52276        -0.003193      0.003224      0.001090
      2.56143     10.86778     17.05001        -0.003380      0.000522      0.000402
      2.36866      7.97960     17.20463         0.001725      0.001824     -0.001814
     16.00808     10.95196      1.58212         0.003965      0.003519     -0.002060
      7.79005      2.55083      1.51266        -0.001148     -0.003073     -0.002396
     10.55294     16.41755     17.07594        -0.000893     -0.000077      0.001737
      7.72744     16.67703     17.26682         0.001153     -0.003322     -0.001475
     10.69842      2.56320      1.55440        -0.001552     -0.001053     -0.001729
     10.99967     17.00857      1.24419        -0.002674     -0.002883      0.001048
      7.94984      2.63904     17.04202        -0.000897     -0.002795     -0.001848
     10.80829      2.46249     17.25737         0.000077     -0.003299      0.001116
      8.09087     16.44219      1.74160        -0.001542     -0.002019     -0.001268
     16.95822     10.96532      2.53793         0.003410      0.001928     -0.001994
      1.41202      7.99057     16.25463         0.002193     -0.000843     -0.001427
      1.56929     10.90207     16.12749        -0.001026     -0.000988     -0.001392
     17.10486      8.04605      2.48129        -0.002542      0.000908      0.001251
     16.87910      8.25108     16.05642         0.002568     -0.001844      0.001863
      1.34578     11.15681      2.34177         0.000331     -0.002734      0.001583
      1.60490      8.28785      2.66797        -0.001295     -0.003108     -0.002215
     17.22527     11.19374     16.46015         0.001120     -0.002375     -0.001742
     16.46110      1.42882     10.95193        -0.007164      0.001387     -0.003559
      2.47295     17.41729      7.93574        -0.001732      0.003420     -0.003070
      2.39171     17.53159     10.83720         0.001632      0.001490     -0.001747
     16.11759      1.63319      8.03305         0.001909     -0.000470     -0.002794
      2.40779      1.61886      7.96363        -0.002444      0.000518     -0.001492
     16.08809     17.53913     10.85375        -0.000502      0.001987     -0.000759
     16.02479     17.44332      7.96337        -0.000048      0.002025     -0.000539
      2.18657      1.44209     10.87117         0.001329      0.001007     -0.002003
     11.66926      1.84997      3.37364         0.000133     -0.001127     -0.004556
      6.84887     17.26064     15.35873        -0.000515     -0.001773     -0.000385
     11.64836     17.19818     15.35338         0.001891     -0.000489      0.001926
      6.77950      1.82855      3.30487         0.000928     -0.001539      0.000223
      6.95798      1.88591     15.24862         0.001408     -0.002906     -0.001173
     11.68623     17.35234      3.28684         0.001334     -0.000694     -0.003290
      6.97073     17.17533      3.46011        -0.001283      0.000884     -0.002773
     11.95629      1.59461     15.60707         0.000363     -0.000058      0.002568
      1.64385      3.39237     11.71065        -0.005038     -0.002212      0.002503
     16.70942     15.58669      7.03665         0.001746      0.004396     -0.001238
     16.91432     15.78197     11.86088         0.003527      0.007907      0.002284
      1.63836      3.41480      6.97408        -0.000180      0.003078     -0.000282
      1.75603     15.58588      6.98639        -0.004026      0.006472     -0.003263
     16.89097      3.44511     11.69445         0.001316     -0.001867      0.003065
     16.93409      3.35161      6.95096        -0.000425      0.002918     -0.001354
      1.68481     15.67426     11.75310         0.002024      0.003718     -0.000992
      3.10227     12.18965      1.53818        -0.000738      0.000145     -0.001745
     15.16220      7.15350     16.83493         0.002322     -0.001745      0.001516
     15.23125     11.94316     16.94504         0.001613      0.000684      0.000436
      3.38379      7.26244      1.92288         0.003101     -0.000668     -0.003211
     15.34844      6.99300      1.72926        -0.003684      0.001747     -0.000643
      3.42961     11.83603     16.80118        -0.002210      0.002745      0.003718
      3.20743      6.98328     16.97779         0.003979     -0.000933      0.000187
     15.17695     11.96734      1.76883         0.004820      0.003074     -0.004133
      6.83719      3.43550      1.75163        -0.000941     -0.002399     -0.003653
     11.46661     15.50509     16.80592         0.001387     -0.000279      0.004106
      6.80285     15.76535     17.02145         0.000077     -0.002087     -0.000646
     11.72781      3.37561      1.73986        -0.002877      0.001519     -0.003257
     11.98089     16.12101      1.44209         0.001353     -0.001362     -0.000702
      6.92055      3.44207     16.85264        -0.000189     -0.000598      0.000730
     11.71258      3.36813     16.94884         0.003043     -0.002445      0.000564
      7.12977     15.55253      1.93123        -0.001587     -0.001664     -0.002896
     16.75308     11.98607      3.35462         0.002092      0.003681     -0.002307
      1.62005      6.99966     15.40347        -0.000092     -0.000148      0.000966
      1.79233     11.89612     15.27701        -0.001876     -0.001475     -0.000457
     16.91908      7.04100      3.31990        -0.000585      0.001118     -0.001675
     16.70168      7.24370     15.21700         0.005057     -0.002451      0.002086
      1.67407     12.04996      3.25352        -0.000679     -0.001654      0.001724
      1.79226      7.27206      3.49132        -0.001534     -0.001658     -0.004639
     16.99538     12.17858     15.59007         0.004173     -0.002066     -0.000506
     15.65701      1.60431     12.00154        -0.006443     -0.002246     -0.005201
      3.33820     17.16590      6.96937        -0.002326      0.006019     -0.004184
      3.28600     17.23787     11.76784         0.000812      0.002588     -0.000833
     15.28584      1.84409      7.02633         0.000355     -0.002865     -0.001353
      3.24724      1.86388      6.97183        -0.000776     -0.000839      0.000740
     15.19075     17.20643     11.76220        -0.000789      0.001726      0.000420
     15.19659     17.23150      6.95648         0.002370      0.003038     -0.002989
      3.00191      1.62570     11.90808         0.000444     -0.000377     -0.003345
      9.15086      0.07385      0.00423        -0.000290     -0.002828      0.000227
     18.57722     18.99402      9.12260         0.000108      0.002163      0.000660
     18.58256      9.45823      0.00293         0.000903     -0.001410      0.000081
     18.61024      4.57946      9.27119        -0.002052      0.003062      0.004219
 -----------------------------------------------------------------------------------
    total drift:                               -0.002951     -0.003909     -0.002793


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1609.34131040 eV

  energy  without entropy=    -1609.34131040  energy(sigma->0) =    -1609.34131040
 


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


    POTLOK:  cpu time    0.9508: real time    0.9577


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


 stress matrix after NEB project (eV)
     12.43719      0.16781      0.02477
      0.16781      4.41389      0.15419
      0.02477      0.15419     11.45897
  FORCES: max atom, RMS     0.029962    0.008055
  FORCE total and by dimension    0.118388    0.029067
  Stress total and by dimension   17.480829   12.437193
 writing wavefunctions
     LOOP+:  cpu time  127.1094: real time  127.7937
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.028   5.966   0.000   5.994
  2        0.026   5.964   0.000   5.991
  3        0.027   5.965   0.000   5.992
  4        0.144   0.151   0.054   0.349
  5        0.142   0.147   0.052   0.341
  6        0.146   0.157   0.057   0.360
  7        0.142   0.147   0.052   0.341
  8        0.144   0.150   0.053   0.347
  9        0.146   0.154   0.056   0.356
 10        0.147   0.156   0.056   0.360
 11        0.144   0.150   0.054   0.348
 12        0.142   0.148   0.053   0.343
 13        0.142   0.150   0.054   0.347
 14        0.142   0.149   0.054   0.345
 15        0.455   0.635   8.137   9.227
 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   0.686
 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   0.685
 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   0.684
 37        0.638   0.048   0.000   0.686
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.635   0.045   0.000   0.680
 41        0.641   0.043   0.000   0.684
 42        0.641   0.043   0.000   0.684
 43        0.639   0.044   0.000   0.683
 44        0.870   1.774   0.000   2.645
 45        0.870   1.772   0.000   2.641
 46        0.870   1.771   0.000   2.641
 47        0.870   1.772   0.000   2.642
 48        0.870   1.771   0.000   2.641
 49        0.869   1.772   0.000   2.640
 50        0.868   1.771   0.000   2.640
 51        0.870   1.771   0.000   2.641
 52        0.870   1.775   0.000   2.644
 53        0.872   1.777   0.000   2.648
 54        0.872   1.777   0.000   2.649
 55        0.871   1.776   0.000   2.647
 56        0.872   1.776   0.000   2.648
 57        0.870   1.774   0.000   2.644
 58        0.870   1.776   0.000   2.646
 59        0.872   1.777   0.000   2.649
 60        0.870   1.772   0.000   2.642
 61        0.870   1.770   0.000   2.640
 62        0.869   1.772   0.000   2.641
 63        0.869   1.770   0.000   2.639
 64        0.870   1.772   0.000   2.641
 65        0.869   1.773   0.000   2.642
 66        0.870   1.772   0.000   2.642
 67        0.870   1.772   0.000   2.642
 68        0.876   1.776   0.000   2.652
 69        0.876   1.781   0.000   2.656
 70        0.876   1.775   0.000   2.651
 71        0.875   1.777   0.000   2.653
 72        0.875   1.776   0.000   2.651
 73        0.877   1.771   0.000   2.648
 74        0.875   1.777   0.000   2.652
 75        0.876   1.770   0.000   2.646
 76        0.875   1.771   0.000   2.646
 77        0.875   1.779   0.000   2.654
 78        0.876   1.776   0.000   2.653
 79        0.874   1.775   0.000   2.649
 80        0.875   1.778   0.000   2.653
 81        0.875   1.772   0.000   2.647
 82        0.874   1.776   0.000   2.651
 83        0.876   1.775   0.000   2.651
 84        0.875   1.766   0.000   2.642
 85        0.874   1.776   0.000   2.650
 86        0.875   1.772   0.000   2.647
 87        0.874   1.772   0.000   2.647
 88        0.875   1.777   0.000   2.652
 89        0.875   1.769   0.000   2.644
 90        0.874   1.775   0.000   2.649
 91        0.874   1.773   0.000   2.648
 92        0.864   1.794   0.000   2.658
 93        0.865   1.792   0.000   2.657
 94        0.864   1.794   0.000   2.657
 95        0.864   1.792   0.000   2.656
 96        0.863   1.790   0.000   2.653
 97        0.863   1.794   0.000   2.657
 98        0.863   1.791   0.000   2.655
 99        0.862   1.791   0.000   2.653
100        0.862   1.792   0.000   2.655
101        0.864   1.792   0.000   2.656
102        0.864   1.793   0.000   2.656
103        0.863   1.791   0.000   2.654
104        0.864   1.792   0.000   2.656
105        0.862   1.790   0.000   2.652
106        0.863   1.791   0.000   2.655
107        0.864   1.794   0.000   2.657
108        0.861   1.788   0.000   2.649
109        0.863   1.786   0.000   2.648
110        0.862   1.787   0.000   2.649
111        0.862   1.786   0.000   2.648
112        0.863   1.789   0.000   2.652
113        0.862   1.789   0.000   2.650
114        0.863   1.787   0.000   2.650
115        0.862   1.786   0.000   2.649
116        0.841   1.806   0.000   2.647
117        1.266   2.586   0.000   3.851
118        1.264   2.588   0.000   3.852
119        1.265   2.576   0.000   3.841
120        1.264   2.587   0.000   3.851
121        1.262   2.585   0.000   3.847
122        1.270   2.577   0.000   3.847
123        1.264   2.584   0.000   3.848
124        1.264   2.575   0.000   3.840
125        1.260   2.573   0.000   3.833
126        1.264   2.590   0.000   3.854
127        1.267   2.579   0.000   3.847
128        1.257   2.574   0.000   3.831
129        1.264   2.588   0.000   3.852
130        1.261   2.573   0.000   3.833
131        1.257   2.575   0.000   3.832
132        1.267   2.584   0.000   3.851
133        1.265   2.573   0.000   3.838
134        1.264   2.581   0.000   3.845
135        1.269   2.575   0.000   3.845
136        1.262   2.587   0.000   3.848
137        1.263   2.588   0.000   3.851
138        1.267   2.574   0.000   3.841
139        1.264   2.585   0.000   3.849
140        1.265   2.580   0.000   3.845
141        1.264   2.589   0.000   3.853
142        1.268   2.583   0.000   3.851
143        1.265   2.589   0.000   3.855
144        1.266   2.586   0.000   3.851
145        1.266   2.578   0.000   3.844
146        1.265   2.586   0.000   3.851
147        1.270   2.577   0.000   3.847
148        1.262   2.592   0.000   3.854
149        1.266   2.581   0.000   3.847
150        1.263   2.586   0.000   3.850
151        1.266   2.576   0.000   3.842
152        1.264   2.587   0.000   3.851
153        1.262   2.584   0.000   3.847
154        1.269   2.576   0.000   3.845
155        1.264   2.583   0.000   3.847
156        1.265   2.573   0.000   3.839
157        1.267   2.571   0.000   3.838
158        1.263   2.584   0.000   3.848
159        1.267   2.577   0.000   3.844
160        1.263   2.583   0.000   3.846
161        1.264   2.581   0.000   3.845
162        1.268   2.581   0.000   3.848
163        1.264   2.582   0.000   3.846
164        1.267   2.573   0.000   3.840
165        1.279   2.569   0.000   3.847
166        1.279   2.568   0.000   3.847
167        1.280   2.562   0.000   3.842
168        1.279   2.568   0.000   3.847
169        1.278   2.566   0.000   3.844
170        1.281   2.565   0.000   3.846
171        1.280   2.567   0.000   3.847
172        1.278   2.560   0.000   3.839
173        1.282   2.568   0.000   3.850
174        1.279   2.570   0.000   3.849
175        1.280   2.566   0.000   3.845
176        1.281   2.571   0.000   3.852
177        1.279   2.569   0.000   3.848
178        1.282   2.567   0.000   3.849
179        1.282   2.572   0.000   3.854
180        1.280   2.567   0.000   3.847
181        1.278   2.559   0.000   3.837
182        1.279   2.567   0.000   3.847
183        1.280   2.566   0.000   3.846
184        1.279   2.566   0.000   3.845
185        1.279   2.568   0.000   3.847
186        1.280   2.562   0.000   3.842
187        1.279   2.566   0.000   3.845
188        1.278   2.566   0.000   3.844
189        1.279   2.569   0.000   3.847
190        1.281   2.567   0.000   3.848
191        1.279   2.570   0.000   3.849
192        1.279   2.568   0.000   3.847
193        1.279   2.562   0.000   3.840
194        1.280   2.569   0.000   3.849
195        1.281   2.566   0.000   3.847
196        1.279   2.568   0.000   3.847
197        1.279   2.567   0.000   3.846
198        1.279   2.568   0.000   3.846
199        1.280   2.562   0.000   3.842
200        1.279   2.567   0.000   3.846
201        1.279   2.566   0.000   3.845
202        1.281   2.565   0.000   3.846
203        1.280   2.566   0.000   3.846
204        1.279   2.562   0.000   3.840
205        1.279   2.560   0.000   3.839
206        1.279   2.567   0.000   3.846
207        1.280   2.564   0.000   3.844
208        1.279   2.564   0.000   3.843
209        1.279   2.563   0.000   3.842
210        1.280   2.566   0.000   3.846
211        1.279   2.568   0.000   3.846
212        1.279   2.560   0.000   3.839
213        1.591   3.631   0.000   5.222
214        1.594   3.624   0.000   5.217
215        1.591   3.629   0.000   5.219
216        1.614   3.130   0.000   4.743
------------------------------------------------
tot      211.921 412.515   8.732 633.168
 


 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   0.055   1.738   1.787
 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        0.002   0.001   0.000   0.003
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.002   0.000   0.002
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.003   0.000   0.003
 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   0.000   0.000   0.000
 52        0.000   0.001   0.000   0.001
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.002   0.000   0.002
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.001
 58        0.000   0.001   0.000   0.002
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.001   0.000   0.001
 64        0.000   0.000   0.000   0.001
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.002   0.003   0.000   0.005
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.002   0.005   0.000   0.007
 80        0.000   0.000   0.000   0.000
 81        0.002   0.003   0.000   0.005
 82        0.002   0.005   0.000   0.007
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.001   0.000   0.001
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.001   0.000   0.002
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.001
106        0.000   0.001   0.000   0.001
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        0.001   0.008   0.000   0.008
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.023   0.074   0.000   0.097
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.024   0.083   0.000   0.107
129        0.000   0.000   0.000   0.000
130        0.023   0.074   0.000   0.096
131        0.024   0.082   0.000   0.106
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000  -0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138       -0.000   0.000   0.000   0.000
139        0.000  -0.000   0.000  -0.000
140        0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000  -0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000   0.000   0.000  -0.000
148        0.000  -0.000   0.000  -0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000  -0.000   0.000   0.000
157        0.002   0.005   0.000   0.006
158       -0.000   0.000   0.000   0.000
159       -0.000  -0.000   0.000  -0.000
160        0.002   0.008   0.000   0.010
161        0.002   0.009   0.000   0.010
162       -0.000  -0.000   0.000  -0.000
163       -0.000   0.000   0.000   0.000
164        0.001   0.005   0.000   0.007
165       -0.000  -0.000   0.000  -0.000
166        0.000   0.000   0.000   0.000
167        0.000   0.000   0.000   0.000
168       -0.000  -0.000   0.000  -0.000
169        0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000  -0.000   0.000  -0.000
173        0.002   0.000   0.000   0.002
174        0.000   0.000   0.000   0.000
175        0.000   0.000   0.000   0.000
176        0.002   0.003   0.000   0.005
177        0.000   0.000   0.000   0.000
178        0.002   0.000   0.000   0.002
179        0.002   0.001   0.000   0.003
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000   0.000   0.000   0.000
184        0.000   0.000   0.000   0.000
185        0.000   0.000   0.000   0.000
186        0.000   0.000   0.000   0.000
187        0.000   0.000   0.000   0.000
188        0.000  -0.000   0.000  -0.000
189        0.000   0.000   0.000   0.000
190        0.000   0.000   0.000   0.000
191        0.000   0.000   0.000   0.000
192        0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000   0.000   0.000   0.000
195        0.000   0.000   0.000   0.000
196        0.000  -0.000   0.000  -0.000
197        0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199        0.000   0.000   0.000   0.000
200       -0.000   0.000   0.000   0.000
201        0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.000
203       -0.000   0.000   0.000   0.000
204        0.000   0.000   0.000   0.000
205        0.000   0.010   0.000   0.010
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.017   0.000   0.017
209        0.000   0.018   0.000   0.018
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212        0.000   0.012   0.000   0.012
213       -0.000   0.000   0.000   0.000
214        0.002   0.017   0.000   0.018
215        0.000   0.000   0.000   0.000
216        0.014   1.199   0.000   1.213
------------------------------------------------
tot        0.131   1.713   1.738   3.582
 

 total amount of memory used by VASP on root node   187960. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41195. kBytes
   fftplans  :      14050. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48570. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      252.995
                            User time (sec):      249.227
                          System time (sec):        3.767
                         Elapsed time (sec):      256.151
  
                   Maximum memory used (kb):      477188.
                   Average memory used (kb):           0.
  
                          Minor page faults:       119684
                          Major page faults:           10
                 Voluntary context switches:         7260
