 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.27  14:00:49
 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 Cd 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Cd 06Sep2000                  
   VRHFIN =Cd : s2 d10                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1293.1815 eV,   95.0462 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cd 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =  112.411; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)           
   ENMAX  =  274.336; ENMIN  =  205.752 eV                                      
   RCLOC  =    2.054    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  456.106                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.358    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.450    radius for radial grids                                 
   RDEPT  =    1.955    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -26519.7817   2.0000                                         
     2  0  0.50     -3936.9612   2.0000                                         
     2  1  1.50     -3532.2230   6.0000                                         
     3  0  0.50      -733.7908   2.0000                                         
     3  1  1.50      -601.0792   6.0000                                         
     3  2  2.50      -393.5307  10.0000                                         
     4  0  0.50      -105.8977   2.0000                                         
     4  1  1.50       -66.9488   6.0000                                         
     4  2  2.50       -11.7331  10.0000                                         
     5  0  0.50        -5.6592   2.0000                                         
     5  1  0.50        -1.3606   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -11.7331479     23  2.300                                             
     2    -13.0937305     23  2.300                                             
     0     -5.6591502     23  2.300                                             
     0     -1.5561433     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1      8.3548275     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 Cd 06Sep2000                  :
 energy of atom  3       EATOM=-1293.1815
 kinetic energy error for atom=    0.0062 (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 Cd  H  C  N Cl  O                 
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Na Mg Cd  H  C  N Cl  O                 
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.981  0.983  0.366-
   2  0.369  0.976  0.985-
   3  0.984  0.365  0.981-
   4  0.865  0.003  0.503- 119 2.11 116 2.12 113 2.17 118 2.17 209 2.57   9 3.63
   5  0.138  0.004  0.504- 114 2.11 117 2.12 120 2.14 115 2.14 209 2.60  10 3.64
   6  0.504  0.136  0.003- 122 2.13 125 2.14 128 2.15 123 2.15 210 2.51  13 3.60  14 3.63
   7  0.001  0.501  0.866- 135 2.10 132 2.12 129 2.17 134 2.18 211 2.57  11 3.64
   8  0.002  0.504  0.139- 130 2.11 133 2.12 136 2.14 131 2.14 211 2.60  12 3.66
   9  0.000  0.866  0.502- 142 2.09 137 2.11 140 2.14 143 2.17 209 2.59   4 3.63
  10  0.003  0.141  0.504- 139 2.13 144 2.13 138 2.15 141 2.16 209 2.60   5 3.64
  11  0.865  0.503  0.002- 148 2.11 151 2.12 150 2.16 145 2.18 211 2.58   7 3.64
  12  0.139  0.505  0.003- 149 2.12 146 2.12 152 2.15 147 2.15 211 2.61   8 3.66
  13  0.503  0.002  0.138- 156 2.11 159 2.13 153 2.13 158 2.15 210 2.57   6 3.60
  14  0.502  0.998  0.870- 157 2.13 154 2.13 160 2.17 155 2.19 210 2.53   6 3.63
  15  0.496  0.835  0.004- 212 2.15 127 2.31 121 2.33 124 2.33 126 2.57 210 3.19
  16  0.891  0.728  0.273-  41 1.09
  17  0.108  0.269  0.738-  42 1.09
  18  0.104  0.266  0.265-  43 1.09
  19  0.892  0.731  0.730-  44 1.09
  20  0.112  0.724  0.724-  45 1.09
  21  0.900  0.267  0.266-  46 1.09
  22  0.889  0.272  0.730-  47 1.09
  23  0.107  0.733  0.272-  48 1.09
  24  0.272  0.888  0.722-  49 1.09
  25  0.736  0.108  0.270-  50 1.09
  26  0.265  0.104  0.266-  51 1.09
  27  0.731  0.892  0.729-  52 1.09
  28  0.726  0.113  0.726-  53 1.09
  29  0.268  0.896  0.277-  54 1.09
  30  0.729  0.889  0.276-  55 1.09
  31  0.268  0.106  0.737-  56 1.09
  32  0.727  0.272  0.890-  57 1.09
  33  0.270  0.736  0.114-  58 1.09
  34  0.265  0.265  0.104-  59 1.09
  35  0.731  0.729  0.890-  60 1.09
  36  0.725  0.727  0.117-  61 1.09
  37  0.267  0.265  0.901-  62 1.09
  38  0.271  0.729  0.886-  63 1.09
  39  0.736  0.268  0.108-  64 1.09
  40  0.520  0.714  0.066- 212 0.98
  41  0.843  0.751  0.251-  16 1.09  89 1.40 109 1.40
  42  0.155  0.245  0.761-  17 1.09 110 1.40  90 1.40
  43  0.151  0.242  0.242-  18 1.09 107 1.40  91 1.40
  44  0.845  0.754  0.753-  19 1.09 108 1.40  92 1.41
  45  0.159  0.748  0.747-  20 1.09 111 1.40  93 1.40
  46  0.852  0.245  0.244-  21 1.09  94 1.40 112 1.40
  47  0.841  0.249  0.752-  22 1.09 105 1.40  95 1.40
  48  0.155  0.756  0.251-  23 1.09  96 1.40 106 1.40
  49  0.249  0.840  0.746-  24 1.09  97 1.40  93 1.40
  50  0.760  0.155  0.246-  25 1.09  94 1.40  98 1.40
  51  0.241  0.151  0.242-  26 1.09  91 1.40  99 1.40
  52  0.754  0.844  0.752-  27 1.09  92 1.40 100 1.40
  53  0.749  0.160  0.750-  28 1.09  95 1.40 101 1.40
  54  0.245  0.848  0.253-  29 1.09 102 1.40  96 1.40
  55  0.752  0.842  0.253-  30 1.09  89 1.40 103 1.40
  56  0.245  0.153  0.761-  31 1.09 104 1.40  90 1.40
  57  0.750  0.249  0.842-  32 1.09 105 1.40 101 1.40
  58  0.246  0.758  0.161-  33 1.09 106 1.40 102 1.40
  59  0.241  0.241  0.151-  34 1.09 107 1.40  99 1.40
  60  0.754  0.752  0.842-  35 1.09 108 1.40 100 1.41
  61  0.750  0.750  0.163-  36 1.09 109 1.40 103 1.40
  62  0.244  0.243  0.853-  37 1.09 110 1.40 104 1.40
  63  0.249  0.750  0.838-  38 1.09 111 1.40  97 1.40
  64  0.760  0.245  0.155-  39 1.09 112 1.40  98 1.40
  65  0.846  0.845  0.343- 188 1.35 161 1.36  89 1.46
  66  0.154  0.154  0.667- 162 1.35 187 1.35  90 1.46
  67  0.150  0.151  0.336- 163 1.35 186 1.36  91 1.47
  68  0.847  0.848  0.661- 185 1.35 164 1.35  92 1.46
  69  0.157  0.841  0.654- 190 1.35 165 1.35  93 1.46
  70  0.855  0.152  0.336- 166 1.35 189 1.36  94 1.46
  71  0.843  0.158  0.659- 167 1.35 192 1.35  95 1.46
  72  0.150  0.852  0.341- 191 1.35 168 1.36  96 1.46
  73  0.339  0.845  0.840- 169 1.35 208 1.36  97 1.46
  74  0.665  0.155  0.156- 207 1.35 170 1.35  98 1.46
  75  0.335  0.150  0.150- 206 1.35 171 1.36  99 1.46
  76  0.662  0.845  0.845- 205 1.36 172 1.36 100 1.45
  77  0.657  0.157  0.843- 202 1.35 173 1.36 101 1.46
  78  0.334  0.856  0.159- 174 1.35 201 1.36 102 1.46
  79  0.657  0.844  0.163- 175 1.35 204 1.35 103 1.46
  80  0.335  0.148  0.856- 203 1.35 176 1.36 104 1.46
  81  0.845  0.340  0.847- 177 1.35 198 1.36 105 1.46
  82  0.155  0.664  0.157- 178 1.35 197 1.35 106 1.46
  83  0.149  0.336  0.150- 200 1.35 179 1.35 107 1.46
  84  0.848  0.661  0.846- 180 1.35 199 1.35 108 1.46
  85  0.844  0.658  0.158- 196 1.35 181 1.35 109 1.46
  86  0.151  0.335  0.856- 182 1.35 195 1.36 110 1.46
  87  0.157  0.657  0.842- 183 1.35 194 1.35 111 1.46
  88  0.855  0.336  0.150- 193 1.35 184 1.36 112 1.46
  89  0.813  0.812  0.282-  55 1.40  41 1.40  65 1.46
  90  0.185  0.184  0.730-  42 1.40  56 1.40  66 1.46
  91  0.181  0.181  0.272-  43 1.40  51 1.40  67 1.47
  92  0.814  0.814  0.722-  52 1.40  44 1.41  68 1.46
  93  0.189  0.809  0.716-  49 1.40  45 1.40  69 1.46
  94  0.821  0.185  0.275-  46 1.40  50 1.40  70 1.46
  95  0.810  0.190  0.721-  53 1.40  47 1.40  71 1.46
  96  0.184  0.817  0.282-  54 1.40  48 1.40  72 1.46
  97  0.278  0.811  0.807-  49 1.40  63 1.40  73 1.46
  98  0.729  0.186  0.187-  64 1.40  50 1.40  74 1.46
  99  0.271  0.181  0.181-  59 1.40  51 1.40  75 1.46
 100  0.724  0.813  0.812-  52 1.40  60 1.41  76 1.45
 101  0.719  0.189  0.811-  53 1.40  57 1.40  77 1.46
 102  0.276  0.819  0.193-  54 1.40  58 1.40  78 1.46
 103  0.720  0.811  0.194-  55 1.40  61 1.40  79 1.46
 104  0.274  0.182  0.822-  56 1.40  62 1.40  80 1.46
 105  0.811  0.279  0.813-  57 1.40  47 1.40  81 1.46
 106  0.186  0.727  0.190-  58 1.40  48 1.40  82 1.46
 107  0.181  0.272  0.181-  59 1.40  43 1.40  83 1.46
 108  0.815  0.723  0.813-  60 1.40  44 1.40  84 1.46
 109  0.811  0.720  0.192-  61 1.40  41 1.40  85 1.46
 110  0.184  0.274  0.823-  62 1.40  42 1.40  86 1.46
 111  0.189  0.719  0.808-  63 1.40  45 1.40  87 1.46
 112  0.821  0.275  0.184-  64 1.40  46 1.40  88 1.46
 113  0.868  0.919  0.424- 161 1.33 140 1.36   4 2.17
 114  0.135  0.086  0.580- 162 1.32 139 1.35   5 2.11
 115  0.132  0.084  0.424- 163 1.33 138 1.35   5 2.14
 116  0.868  0.920  0.578- 164 1.32 137 1.35   4 2.12
 117  0.136  0.916  0.573- 165 1.32 142 1.35   5 2.12
 118  0.881  0.078  0.417- 166 1.33 141 1.35   4 2.17
 119  0.864  0.090  0.573- 167 1.32 144 1.35   4 2.11
 120  0.130  0.926  0.423- 168 1.32 143 1.35   5 2.14
 121  0.417  0.868  0.917- 169 1.32 160 1.36  15 2.33
 122  0.579  0.137  0.087- 170 1.32 159 1.35   6 2.13
 123  0.423  0.135  0.083- 171 1.32 158 1.35   6 2.15
 124  0.578  0.862  0.917- 172 1.31 157 1.36  15 2.33
 125  0.575  0.137  0.916- 173 1.32 154 1.35   6 2.14
 126  0.401  0.896  0.079- 174 1.33 153 1.35  15 2.57
 127  0.570  0.863  0.097- 175 1.32 156 1.34  15 2.31
 128  0.421  0.131  0.925- 176 1.32 155 1.35   6 2.15
 129  0.919  0.421  0.871- 177 1.33 150 1.36   7 2.17
 130  0.085  0.579  0.136- 178 1.32 149 1.35   8 2.11
 131  0.082  0.424  0.132- 179 1.32 152 1.35   8 2.14
 132  0.919  0.577  0.867- 180 1.32 151 1.35   7 2.12
 133  0.916  0.576  0.136- 181 1.32 148 1.35   8 2.12
 134  0.077  0.415  0.883- 182 1.33 147 1.35   7 2.18
 135  0.087  0.572  0.864- 183 1.32 146 1.35   7 2.10
 136  0.925  0.422  0.132- 184 1.32 145 1.35   8 2.14
 137  0.919  0.869  0.578- 185 1.32 116 1.35   9 2.11
 138  0.083  0.135  0.424- 186 1.33 115 1.35  10 2.15
 139  0.085  0.137  0.580- 187 1.32 114 1.35  10 2.13
 140  0.918  0.867  0.426- 188 1.32 113 1.36   9 2.14
 141  0.924  0.135  0.422- 189 1.32 118 1.35  10 2.16
 142  0.087  0.864  0.570- 190 1.32 117 1.35   9 2.09
 143  0.073  0.883  0.416- 191 1.33 120 1.35   9 2.17
 144  0.916  0.139  0.576- 192 1.32 119 1.35  10 2.13
 145  0.881  0.416  0.076- 193 1.33 136 1.35  11 2.18
 146  0.136  0.576  0.916- 194 1.32 135 1.35  12 2.12
 147  0.133  0.422  0.925- 195 1.32 134 1.35  12 2.15
 148  0.864  0.574  0.088- 196 1.32 133 1.35  11 2.11
 149  0.135  0.580  0.086- 197 1.32 130 1.35  12 2.12
 150  0.866  0.424  0.919- 198 1.32 129 1.36  11 2.16
 151  0.869  0.578  0.918- 199 1.32 132 1.35  11 2.12
 152  0.132  0.424  0.082- 200 1.33 131 1.35  12 2.15
 153  0.421  0.925  0.141- 201 1.32 126 1.35  13 2.13
 154  0.572  0.087  0.865- 202 1.32 125 1.35  14 2.13
 155  0.415  0.074  0.882- 203 1.33 128 1.35  14 2.19
 156  0.576  0.917  0.142- 204 1.32 127 1.34  13 2.11
 157  0.578  0.915  0.869- 205 1.32 124 1.36  14 2.13
 158  0.422  0.082  0.132- 206 1.33 123 1.35  13 2.15
 159  0.578  0.087  0.138- 207 1.32 122 1.35  13 2.13
 160  0.423  0.916  0.863- 208 1.33 121 1.36  14 2.17
 161  0.823  0.907  0.372- 113 1.33  65 1.36
 162  0.178  0.095  0.633- 114 1.32  66 1.35
 163  0.175  0.093  0.370- 115 1.33  67 1.35
 164  0.823  0.907  0.629- 116 1.32  68 1.35
 165  0.180  0.903  0.626- 117 1.32  69 1.35
 166  0.837  0.088  0.363- 118 1.33  70 1.35
 167  0.819  0.101  0.624- 119 1.32  71 1.35
 168  0.178  0.908  0.377- 120 1.32  72 1.36
 169  0.365  0.823  0.903- 121 1.32  73 1.35
 170  0.633  0.180  0.097- 122 1.32  74 1.35
 171  0.369  0.178  0.093- 123 1.32  75 1.36
 172  0.630  0.818  0.903- 124 1.31  76 1.36
 173  0.627  0.181  0.903- 125 1.32  77 1.36
 174  0.347  0.853  0.089- 126 1.33  78 1.35
 175  0.620  0.816  0.109- 127 1.32  79 1.35
 176  0.372  0.178  0.910- 128 1.32  80 1.36
 177  0.906  0.369  0.825- 129 1.33  81 1.35
 178  0.096  0.632  0.181- 130 1.32  82 1.35
 179  0.091  0.369  0.175- 131 1.32  83 1.35
 180  0.906  0.628  0.822- 132 1.32  84 1.35
 181  0.904  0.628  0.181- 133 1.32  85 1.35
 182  0.087  0.360  0.839- 134 1.33  86 1.35
 183  0.099  0.622  0.817- 135 1.32  87 1.35
 184  0.909  0.373  0.179- 136 1.32  88 1.36
 185  0.907  0.824  0.630- 137 1.32  68 1.35
 186  0.092  0.178  0.369- 138 1.33  67 1.36
 187  0.096  0.180  0.634- 139 1.32  66 1.35
 188  0.905  0.821  0.375- 140 1.32  65 1.35
 189  0.909  0.181  0.373- 141 1.32  70 1.36
 190  0.099  0.816  0.620- 142 1.32  69 1.35
 191  0.084  0.837  0.364- 143 1.33  72 1.35
 192  0.904  0.182  0.629- 144 1.32  71 1.35
 193  0.837  0.362  0.086- 145 1.33  88 1.35
 194  0.180  0.629  0.903- 146 1.32  87 1.35
 195  0.180  0.373  0.910- 147 1.32  86 1.36
 196  0.818  0.625  0.101- 148 1.32  85 1.35
 197  0.180  0.633  0.098- 149 1.32  82 1.35
 198  0.820  0.373  0.905- 150 1.32  81 1.36
 199  0.824  0.630  0.906- 151 1.32  84 1.35
 200  0.175  0.369  0.092- 152 1.33  83 1.35
 201  0.380  0.901  0.192- 153 1.32  78 1.36
 202  0.623  0.098  0.819- 154 1.32  77 1.35
 203  0.361  0.084  0.839- 155 1.33  80 1.35
 204  0.630  0.907  0.185- 156 1.32  79 1.35
 205  0.630  0.905  0.823- 157 1.32  76 1.36
 206  0.367  0.091  0.174- 158 1.33  75 1.35
 207  0.631  0.097  0.181- 159 1.32  74 1.35
 208  0.374  0.902  0.815- 160 1.33  73 1.36
 209  0.001  0.003  0.508-   4 2.57   9 2.59  10 2.60   5 2.60
 210  0.510  0.003  0.003-   6 2.51  14 2.53  13 2.57  15 3.19
 211  0.001  0.508  0.002-   7 2.57  11 2.58   8 2.60  12 2.61
 212  0.480  0.726  0.036-  40 0.98  15 2.15
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    212
   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=  18392
   dimension x,y,z NGX =   144 NGY =  140 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  280 NGZF=  288
   support grid    NGXF=   288 NGYF=  280 NGZF=  288
   ions per type =               3  11   1  25  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.62, 12.37, 12.61 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.24, 24.73, 25.22 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.27 34.99 35.30*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=  -0.822E-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 24.30112.41  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 12.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     875.0000    total number of electrons
   NUPDOWN=       1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.97       215.75
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.827403  1.563565  9.314488  0.684596
  Thomas-Fermi vector in A             =   1.939601
 
 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          112
 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 :     6777.69
      direct lattice vectors                 reciprocal lattice vectors
    18.969100000  0.000000000  0.000000000     0.052717314  0.000032571  0.000028793
    -0.011628180 18.820496408  0.000000000     0.000000000  0.053133561 -0.000008792
    -0.010371114  0.003141375 18.984696907     0.000000000  0.000000000  0.052674004

  length of vectors
    18.969100000 18.820500000 18.984700000     0.052717332  0.053133562  0.052674004


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6777.69
      direct lattice vectors                 reciprocal lattice vectors
    18.969100000  0.000000000  0.000000000     0.052717314  0.000032571  0.000028793
    -0.011628180 18.820496408  0.000000000     0.000000000  0.053133561 -0.000008792
    -0.010371114  0.003141375 18.984696907     0.000000000  0.000000000  0.052674004

  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) 
   0.98124059  0.98268135  0.36642868
   0.36858452  0.97571686  0.98460957
   0.98400275  0.36474041  0.98107930
   0.86547604  0.00283033  0.50258754
   0.13798544  0.00404617  0.50393990
   0.50375524  0.13628200  0.00329865
   0.00136242  0.50089009  0.86639135
   0.00238243  0.50408128  0.13851761
   0.00009596  0.86592080  0.50243117
   0.00271773  0.14136170  0.50445122
   0.86530877  0.50287621  0.00157405
   0.13924046  0.50477620  0.00291058
   0.50287576  0.00228702  0.13845447
   0.50234424  0.99831610  0.86991089
   0.49635342  0.83450846  0.00420312
   0.89061866  0.72832135  0.27275647
   0.10844545  0.26858413  0.73778664
   0.10409535  0.26591589  0.26515485
   0.89239683  0.73077917  0.72964591
   0.11202403  0.72405751  0.72366992
   0.89971582  0.26738066  0.26636125
   0.88907801  0.27219686  0.73021039
   0.10732292  0.73272164  0.27233831
   0.27155855  0.88759057  0.72220970
   0.73564578  0.10827794  0.27043788
   0.26502336  0.10387560  0.26573172
   0.73053025  0.89189539  0.72920729
   0.72572411  0.11265690  0.72593918
   0.26759438  0.89558026  0.27698246
   0.72869024  0.88943771  0.27645116
   0.26814238  0.10561405  0.73736009
   0.72683105  0.27163908  0.88961943
   0.26993101  0.73647992  0.11355109
   0.26450437  0.26506156  0.10411194
   0.73083148  0.72905268  0.88950607
   0.72534467  0.72677954  0.11654778
   0.26715576  0.26500736  0.90079428
   0.27127083  0.72850449  0.88594104
   0.73620499  0.26849237  0.10814038
   0.52037041  0.71394089  0.06578684
   0.84253523  0.75116500  0.25104562
   0.15507663  0.24456718  0.76134394
   0.15066571  0.24190245  0.24152849
   0.84484275  0.75350781  0.75258119
   0.15905998  0.74787352  0.74667873
   0.85178587  0.24461703  0.24416949
   0.84123511  0.24938591  0.75248171
   0.15498610  0.75640761  0.25056681
   0.24891713  0.84000715  0.74577307
   0.75950894  0.15507937  0.24648381
   0.24118087  0.15071896  0.24186701
   0.75386034  0.84432283  0.75209315
   0.74931659  0.15956151  0.74996636
   0.24529145  0.84786857  0.25332442
   0.75154602  0.84185482  0.25316561
   0.24493602  0.15283916  0.76106886
   0.75002505  0.24913208  0.84213084
   0.24637260  0.75846433  0.16112107
   0.24089854  0.24146481  0.15090376
   0.75419364  0.75238633  0.84249003
   0.74957014  0.75015606  0.16314065
   0.24438842  0.24259201  0.85300722
   0.24850837  0.75039098  0.83793100
   0.75986145  0.24525736  0.15509446
   0.84588207  0.84535325  0.34259315
   0.15408143  0.15405349  0.66662349
   0.14983549  0.15095320  0.33594319
   0.84707831  0.84756304  0.66103655
   0.15675517  0.84146755  0.65440741
   0.85466003  0.15182955  0.33649322
   0.84333154  0.15816538  0.65864988
   0.14967280  0.85205322  0.34070843
   0.33900826  0.84480155  0.84013600
   0.66487263  0.15490543  0.15582260
   0.33479102  0.15003401  0.15001848
   0.66210246  0.84492055  0.84504002
   0.65703071  0.15689414  0.84308837
   0.33418742  0.85605586  0.15896510
   0.65740690  0.84366530  0.16342271
   0.33542345  0.14840769  0.85585544
   0.84458395  0.34016949  0.84694588
   0.15485102  0.66430547  0.15724813
   0.14947678  0.33564248  0.14970239
   0.84775681  0.66084626  0.84587360
   0.84352173  0.65847124  0.15835969
   0.15128169  0.33496552  0.85619465
   0.15655775  0.65713027  0.84179910
   0.85490935  0.33571511  0.15016176
   0.81261066  0.81181676  0.28170731
   0.18541952  0.18434348  0.73033571
   0.18094252  0.18133162  0.27205637
   0.81433019  0.81442908  0.72234564
   0.18907260  0.80856035  0.71595147
   0.82104573  0.18454898  0.27516143
   0.81034804  0.18961859  0.72089132
   0.18435616  0.81711509  0.28156138
   0.27846715  0.81094745  0.80676727
   0.72868088  0.18560416  0.18652408
   0.27126123  0.18086323  0.18130482
   0.72379140  0.81337403  0.81229035
   0.71918668  0.18916959  0.81070172
   0.27552749  0.81912570  0.19251796
   0.71997210  0.81098947  0.19386602
   0.27435133  0.18190491  0.82240457
   0.81100640  0.27907537  0.81305410
   0.18634702  0.72675465  0.19046403
   0.18067724  0.27195815  0.18099263
   0.81477329  0.72262686  0.81287477
   0.81094659  0.72037842  0.19152580
   0.18444870  0.27351045  0.82269586
   0.18880908  0.71885422  0.80787826
   0.82133207  0.27458821  0.18382510
   0.86818112  0.91931654  0.42421738
   0.13486686  0.08595382  0.57986913
   0.13236803  0.08431032  0.42442440
   0.86791998  0.91958952  0.57788392
   0.13567353  0.91587036  0.57337281
   0.88118410  0.07777265  0.41684091
   0.86443154  0.08954486  0.57273415
   0.12965789  0.92588640  0.42265321
   0.41719026  0.86779034  0.91652512
   0.57904459  0.13681510  0.08666816
   0.42305302  0.13477471  0.08312706
   0.57814322  0.86160175  0.91652326
   0.57466237  0.13671870  0.91585059
   0.40142052  0.89644025  0.07897479
   0.57009499  0.86281268  0.09683922
   0.42143446  0.13099627  0.92523481
   0.91873682  0.42146245  0.87092585
   0.08474538  0.57940642  0.13561775
   0.08174841  0.42357519  0.13225892
   0.91880501  0.57677725  0.86740511
   0.91614070  0.57583333  0.13643953
   0.07650080  0.41477295  0.88266212
   0.08724565  0.57173513  0.86416489
   0.92450244  0.42204570  0.13189564
   0.91869948  0.86932654  0.57828746
   0.08257615  0.13540523  0.42404666
   0.08518103  0.13724772  0.58022514
   0.91763164  0.86740512  0.42559725
   0.92430800  0.13473789  0.42248629
   0.08704295  0.86352176  0.57015335
   0.07266306  0.88336256  0.41575517
   0.91599453  0.13901328  0.57588228
   0.88109787  0.41594030  0.07576144
   0.13578749  0.57566553  0.91606525
   0.13326576  0.42180338  0.92522314
   0.86403827  0.57359188  0.08795410
   0.13534960  0.58017916  0.08567091
   0.86627782  0.42350319  0.91938196
   0.86914634  0.57798487  0.91831196
   0.13204612  0.42372057  0.08212378
   0.42076769  0.92479823  0.14132715
   0.57233551  0.08666461  0.86470794
   0.41534386  0.07391791  0.88243923
   0.57577716  0.91738850  0.14218495
   0.57793197  0.91498251  0.86854889
   0.42221941  0.08237235  0.13150914
   0.57787002  0.08674251  0.13763799
   0.42310298  0.91565249  0.86341189
   0.82297433  0.90652783  0.37244554
   0.17847520  0.09543796  0.63342903
   0.17484991  0.09280576  0.36965886
   0.82259165  0.90701414  0.62920624
   0.17976918  0.90307401  0.62558301
   0.83723310  0.08750132  0.36287277
   0.81853720  0.10052115  0.62405437
   0.17817669  0.90752628  0.37656499
   0.36500185  0.82332822  0.90297030
   0.63303850  0.17999233  0.09704638
   0.36871512  0.17764436  0.09348709
   0.63002775  0.81751240  0.90287742
   0.62705718  0.18103848  0.90326421
   0.34671540  0.85303791  0.08913025
   0.62042212  0.81594878  0.10904005
   0.37224385  0.17796331  0.90972695
   0.90613852  0.36947963  0.82536111
   0.09591295  0.63155182  0.18090592
   0.09144192  0.36878272  0.17499642
   0.90644124  0.62820453  0.82155888
   0.90430924  0.62842507  0.18091339
   0.08682417  0.36018498  0.83906921
   0.09922173  0.62231525  0.81720194
   0.90928624  0.37266711  0.17878709
   0.90669475  0.82374848  0.62983644
   0.09231231  0.17758381  0.36895951
   0.09619929  0.18043021  0.63409841
   0.90473399  0.82086573  0.37488472
   0.90883986  0.18141331  0.37297243
   0.09920692  0.81647110  0.62048457
   0.08427933  0.83664796  0.36415091
   0.90376546  0.18241708  0.62918077
   0.83712441  0.36164644  0.08619548
   0.17960671  0.62863747  0.90310391
   0.18035810  0.37268539  0.90979955
   0.81810493  0.62492370  0.10065637
   0.17973239  0.63289888  0.09816658
   0.81965237  0.37305262  0.90539830
   0.82420144  0.63011757  0.90589312
   0.17487440  0.36896870  0.09182217
   0.37969031  0.90058356  0.19210750
   0.62344675  0.09838997  0.81872695
   0.36129993  0.08384085  0.83859089
   0.63014059  0.90659742  0.18457319
   0.63004108  0.90548436  0.82341552
   0.36723487  0.09067575  0.17381643
   0.63109313  0.09712882  0.18146966
   0.37428578  0.90221933  0.81516775
   0.00096250  0.00344935  0.50830636
   0.51008114  0.00331345  0.00302430
   0.00144414  0.50786944  0.00173018
   0.48004401  0.72594359  0.03578937
 
 position of ions in cartesian coordinates  (Angst):
  18.59802372 18.49570182  6.95653745
   6.97015927 18.36656863 18.69251422
  18.65123035  6.86767742 18.62549308
  16.41205627  0.05484710  9.54147210
   2.61218617  0.07773396  9.56714618
   9.55416469  2.56490524  0.06262395
   0.01103407  9.42972189 16.44817710
   0.03789435  9.48749508  2.62971477
  -0.01345959 16.29863771  9.53850353
   0.04467743  2.66208211  9.57685354
  16.40826478  9.46438487  0.02988294
   2.63536645  9.50014775  0.05525639
   9.53763806  0.04347775  2.62851619
   9.50838752 18.79153733 16.51499461
   9.40563021 15.70587668  0.07979503
  16.88293661 13.70822620  5.17819890
   2.04633778  5.05720425 14.00665575
   1.96875306  5.00550199  5.03388455
  16.91189978 13.75591880 13.85210640
   2.10907021 13.62939510 13.73865413
  17.06092779  5.03307353  5.05678758
  16.85427152  5.12517385 13.86282294
   2.02447450 13.79104047  5.17026023
   5.13341011 16.70716390 13.71093220
  13.95047461  2.03869419  5.13418128
   5.02329073  1.95582520  5.04483622
  13.83956757 16.78820473 13.84377946
  13.75749447  2.12253929 13.78173537
   5.06273788 16.85613513  5.25842808
  13.80938834 16.74052759  5.24834149
   5.07754431  1.99002516 13.99855788
  13.77494593  5.11517694 16.88915519
   5.11060680 13.86127433  2.15573295
   5.01324782  4.98891719  1.97653363
  13.84551270 13.72392770 16.88700314
  13.74947582 13.67871785  2.21262432
   5.05528052  4.99039983 17.10130636
   5.12810409 13.71359930 16.81932209
  13.96090243  5.05349944  2.05301227
   9.86197429 13.43692866  1.24894313
  15.97079675 14.13808681  4.76602491
   2.93092422  4.60526748 14.45388402
   2.85267504  4.55348296  4.58534511
  16.00933958 14.18375521 14.28752587
   3.00078433 14.07769658 14.17546940
  16.15223452  4.60458100  4.63548371
  15.94676894  4.69593038 14.28563726
   2.92855247 14.23675380  4.75693501
   4.70423166 15.81169432 14.15827576
  14.40284152  2.91944499  4.67942037
   4.57072300  2.83736541  4.59177194
  14.28243423 15.89293731 14.27826049
  14.20422799  3.00538268 14.23788397
   4.64047154 15.95810308  4.80928737
  14.24373667 15.84492089  4.80627242
   4.63654556  2.87889969 14.44866160
  14.21566944  4.69143486 15.98759882
   4.66297588 14.27518139  3.05883474
   4.56525569  4.54496167  2.86486215
  14.28888815 14.16293087 15.99441785
  14.20825598 14.11882195  3.09717584
   4.62416092  4.56838161 16.19408360
   4.69656411 14.12536294 15.90786603
  14.40942742  4.61635238  2.94442130
  16.03223865 15.91104407  6.50402712
   2.91408102  2.90145731 12.65564491
   2.83700503  2.84206942  6.37777958
  16.05160192 15.95363372 12.54957858
   2.95693281 15.83889274 12.42372639
  16.20687622  2.85856449  6.38822177
  15.98857023  2.97882002 12.50426841
   2.82571702 16.03713490  6.46824621
   6.41214485 15.90222376 15.94972736
  12.60861816  2.91588659  2.95824475
   6.34738386  2.82418575  2.84805537
  12.54089897 15.90447868 16.04282872
  12.45271317  2.95547407 16.00577724
   6.32763163 16.11189561  3.01790431
  12.45891212 15.87871304  3.10253071
   6.35207916  2.79579501 16.24815604
  16.00825799  6.40481924 16.07901089
   2.92802906 12.50305273  2.98530800
   2.82998457  6.31742833  2.84205459
  16.06472670 12.44011181 16.05865389
  15.99154894 12.39325306  3.00641062
   2.85690275  6.30690700 16.25459594
   2.95338792 12.37016227 15.98130078
  16.21139976  6.31879678  2.85077559
  15.40213126 15.27967940  5.34812793
   3.50752350  3.47173011 13.86520202
   3.42738669  3.41360574  5.16490777
  15.43014891 15.33022879 13.71351301
   3.56970971 15.21975615 13.59212166
  15.56949880  3.47416785  5.22385643
  15.36189167  3.57098064 13.68590330
   3.48464873 15.37939609  5.34535741
   5.26447439 15.26496787 15.31623213
  13.81832771  3.49374832  3.54110315
   5.14159797  3.40450536  3.44201713
  13.71178910 15.31065477 15.42108612
  13.63171652  3.56281233 15.39092652
   5.21498686 15.41695707  3.65489521
  13.64578178 15.26383340  3.68048764
   5.19355334  3.42612416 15.61310159
  15.37238408  5.25489119 15.43558568
   3.52440911 13.67848168  3.61590191
   3.42224509  5.11895596  3.43609026
  15.43868271 13.60274972 15.43218119
  15.37256399 13.55848112  3.63605925
   3.48711307  5.15018680 15.61863153
   3.56480067 13.53173112 15.33732391
  15.57483073  5.16846380  3.48986374
  16.45352483 17.30332624  8.05363833
   2.55128963  1.61951510 11.00863977
   2.50552017  1.58809527  8.05756857
  16.44697437 17.30894654 10.97095099
   2.55700828 17.23893608 10.88530896
  16.71004186  1.46502942  7.91359832
  16.39050710  1.68707785 10.87318425
   2.44434368 17.42696929  8.02394309
   7.89412753 16.33512420 17.39995156
  10.98146488  2.57520035  1.64536867
   8.02250580  2.53678804  1.57814198
  10.94733240 16.21865177 17.39991639
  10.88973976  2.57599082 17.38714593
   7.60334292 16.87169851  1.49931242
  10.80315168 16.23886714  1.83846322
   7.98311346  2.46832127 17.56530238
  17.41367731  7.93486841 16.53426329
   1.59939961 10.90514251  2.57466192
   1.54439674  7.97231076  2.51089542
  17.41320132 10.85795908 16.46742318
  17.37025370 10.83789766  2.59026314
   1.43717403  7.80900565 16.75707278
   1.63936096 10.76305357 16.40590848
  17.53070378  7.94352385  2.50399869
  17.41079616 16.36297358 10.97861207
   1.56042296  2.54972578  8.05039724
   1.60819392  2.58489288 11.01539847
  17.39214600 16.32633182  8.07983472
  17.52734239  2.53716114  8.02077415
   1.63517219 16.25369916 10.82418857
   1.36376903 16.62662791  7.89298594
  17.36800288  2.61810807 10.93295051
  16.70801122  7.82844094  1.43830806
   2.55957185 10.83718878 17.39122120
   2.51343108  7.94145546 17.56508098
  16.38244628 10.79556012  1.66978191
   2.55982511 10.91952884  1.62643621
  16.41805094  7.97342839 17.45418790
  16.47067900 10.88084700 17.43387424
   2.49901733  7.97488944  1.55909513
   7.96936500 17.40560566  2.68305318
  10.84671379  1.63378735 16.41621807
   7.86868775  1.39394378 16.75284132
  10.90983238 17.26615364  2.69933824
  10.94320190 17.22315345 16.48913746
   8.00680056  1.55070169  2.49666122
  10.95923812  1.63296942  2.61301554
   8.00628075 17.23574673 16.39161311
  15.59667847 17.06247379  7.07076574
   3.37783483  1.79817963 12.02545812
   3.31183242  1.74781179  7.01786140
  15.58675085 17.07243298 11.94528970
   3.39307049 16.99826633 11.87650392
  15.87677746  1.64795820  6.88902962
  15.51927291  1.89381827 11.84748311
   3.36539319 17.08127804  7.14897229
   6.90481793 15.49828230 17.14261743
  12.00507111  3.38784994  1.84239620
   6.99115875  3.34364863  1.77482413
  11.93218941 15.38882543 17.14085414
  11.88323744  3.41007162 17.14819718
   6.56603544 16.05487689  1.69211074
  11.75823045 15.35690363  2.07009236
   7.04962663  3.35221569 17.27089034
  17.17577591  6.95638290 15.66923049
   1.81016225 11.88668711  3.43444399
   1.72846766  6.94122350  3.32225406
  17.17854915 11.82570198 15.59704638
  17.14474868 11.82784004  3.43458583
   1.63408604  6.78149596 15.92947473
   1.86643517 11.71484901 15.51433117
  17.24215400  7.01434171  3.39421871
  17.18307259 15.50533378 11.95725387
   1.74518996  3.34337454  7.00458452
   1.81613949  3.39777813 12.03816607
  17.14855637 15.45027826  7.11707271
  17.23389647  3.41546014  7.08076857
   1.86593680 15.36834052 11.77971157
   1.58519775 15.74727388  6.91329465
  17.13497082  3.43515651 11.94480624
  15.87439744  6.80663639  1.63639508
   3.39030158 11.83410624 17.14515406
   3.40746154  7.01698214 17.27226879
  15.51040353 11.76169045  1.91093072
   3.40098415 11.91177939  1.86366286
  15.53433994  7.02387969 17.18871237
  15.61763736 11.86197119 17.19810625
   3.31196721  6.94446253  1.74321609
   7.18991891 16.95003317  3.64710272
  11.81658862  1.85432003 15.54328295
   6.84386243  1.58056084 15.92039384
  11.94074358 17.06319330  3.50406605
  11.93224335 17.04425187 15.63229406
   6.96325794  1.70710871  3.29985231
  11.96825717  1.82858276  3.44514650
   7.08091907 16.98277646 15.47571267
   0.01294595  0.06651518  9.65004226
   9.67571029  0.06237028  0.05741551
   0.02147052  9.55836048  0.03284700
   9.09719016 13.66273122  0.67945035
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   91219

 maximum and minimum number of plane-waves per node :      9127     9115

 maximum number of plane-waves:     91219
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   34   IZMAX=   35
   IXMIN=  -35   IYMIN=  -34   IZMIN=    0

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   190325. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41441. kBytes
   fftplans  :      14502. kBytes
   grid      :      55413. kBytes
   one-center:        342. kBytes
   wavefun   :      48627. kBytes
 
     INWAV:  cpu time    5.2955: real time    5.3033
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 69   NGZ = 71
  (NGX  =288   NGY  =280   NGZ  =288)
  gives a total of 347829 points

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


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


 Maximum index for augmentation-charges          814 (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    0.0143: real time    0.0143


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


    POTLOK:  cpu time    0.6930: real time    0.6937
    SETDIJ:  cpu time    0.0419: real time    0.0444
    TRIAL :  cpu time    9.6234: real time    9.6389
    CORREC:  cpu time    3.3702: real time    3.3723
    CHARGE:  cpu time    0.9134: real time    0.9136
    --------------------------------------------
      LOOP:  cpu time   14.6586: real time   14.6807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1571987E+04  (-0.6863637E-04)
 number of electron     874.9999984 magnetization       1.0000000
 augmentation part       43.5807627 magnetization       0.1382570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.27916629
  Ewald energy   TEWEN  =     50425.47709757
  -Hartree energ DENC   =    -86812.50658177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2652.43447645
  PAW double counting   =     84491.61325139   -84333.69770022
  entropy T*S    EENTRO =        -0.00442045
  eigenvalues    EBANDS =    -10357.17501415
  atomic energy  EATOM  =     41808.59275887
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.98697254 eV

  energy without entropy =    -1571.98255209  energy(sigma->0) =    -1571.98476231


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




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


    POTLOK:  cpu time    0.6880: real time    0.6887
    SETDIJ:  cpu time    0.0410: real time    0.0410
    TRIAL :  cpu time    9.6314: real time    9.6346
    CORREC:  cpu time    3.3601: real time    3.3610
    CHARGE:  cpu time    0.9018: real time    0.9021
    --------------------------------------------
      LOOP:  cpu time   14.6234: real time   14.6444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5832739E-04  (-0.4457483E-05)
 number of electron     874.9999984 magnetization       1.0000000
 augmentation part       43.5806786 magnetization       0.1383399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.27916629
  Ewald energy   TEWEN  =     50425.47709757
  -Hartree energ DENC   =    -86812.44307345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2652.43749262
  PAW double counting   =     84491.62833635   -84333.71405552
  entropy T*S    EENTRO =        -0.00441826
  eigenvalues    EBANDS =    -10357.24033314
  atomic energy  EATOM  =     41808.59275887
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.98703086 eV

  energy without entropy =    -1571.98261261  energy(sigma->0) =    -1571.98482174


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




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


    POTLOK:  cpu time    0.6847: real time    0.6880
    SETDIJ:  cpu time    0.0401: real time    0.0401
    TRIAL :  cpu time    9.6518: real time    9.6571
    CORREC:  cpu time    3.3829: real time    3.3838
    CHARGE:  cpu time    0.9084: real time    0.9087
    --------------------------------------------
      LOOP:  cpu time   14.6684: real time   14.6782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4348025E-05  (-0.6983026E-05)
 number of electron     874.9999984 magnetization       1.0000000
 augmentation part       43.5807700 magnetization       0.1382536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.27916629
  Ewald energy   TEWEN  =     50425.47709757
  -Hartree energ DENC   =    -86812.45164296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2652.43680896
  PAW double counting   =     84491.62487001   -84333.71030214
  entropy T*S    EENTRO =        -0.00440499
  eigenvalues    EBANDS =    -10357.23137355
  atomic energy  EATOM  =     41808.59275887
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.98703521 eV

  energy without entropy =    -1571.98263022  energy(sigma->0) =    -1571.98483272


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




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


    POTLOK:  cpu time    0.6890: real time    0.6893
    SETDIJ:  cpu time    0.0398: real time    0.0398
    TRIAL :  cpu time    9.6577: real time    9.6608
    CORREC:  cpu time    3.3595: real time    3.3606
    CHARGE:  cpu time    0.9674: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   14.7141: real time   14.7188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7440867E-05  (-0.2560926E-05)
 number of electron     874.9999984 magnetization       1.0000000
 augmentation part       43.5807132 magnetization       0.1383100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.27916629
  Ewald energy   TEWEN  =     50425.47709757
  -Hartree energ DENC   =    -86812.41932845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2652.43748523
  PAW double counting   =     84491.62765988   -84333.71338460
  entropy T*S    EENTRO =        -0.00439983
  eigenvalues    EBANDS =    -10357.26409244
  atomic energy  EATOM  =     41808.59275887
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.98704265 eV

  energy without entropy =    -1571.98264282  energy(sigma->0) =    -1571.98484274


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




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


    POTLOK:  cpu time    0.6858: real time    0.6861
    SETDIJ:  cpu time    0.0404: real time    0.0404
    TRIAL :  cpu time    9.6764: real time    9.6794
    CORREC:  cpu time    3.3765: real time    3.3775
    CHARGE:  cpu time    0.9056: real time    0.9058
    --------------------------------------------
      LOOP:  cpu time   14.6854: real time   14.7068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2422181E-05  (-0.7265198E-06)
 number of electron     874.9999984 magnetization       1.0000000
 augmentation part       43.5807481 magnetization       0.1382758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.27916629
  Ewald energy   TEWEN  =     50425.47709757
  -Hartree energ DENC   =    -86812.42073864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2652.43700884
  PAW double counting   =     84491.62510868   -84333.71063687
  entropy T*S    EENTRO =        -0.00439560
  eigenvalues    EBANDS =    -10357.26240997
  atomic energy  EATOM  =     41808.59275887
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.98704508 eV

  energy without entropy =    -1571.98264948  energy(sigma->0) =    -1571.98484728


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




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


    POTLOK:  cpu time    0.6881: real time    0.6884
    SETDIJ:  cpu time    0.0406: real time    0.0406
    TRIAL :  cpu time    9.6316: real time    9.6343
    CORREC:  cpu time    3.3647: real time    3.3655
    CHARGE:  cpu time    0.9122: real time    0.9124
    --------------------------------------------
      LOOP:  cpu time   14.6378: real time   14.6419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7294293E-06  (-0.9660172E-06)
 number of electron     874.9999984 magnetization       1.0000000
 augmentation part       43.5807124 magnetization       0.1383099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.27916629
  Ewald energy   TEWEN  =     50425.47709757
  -Hartree energ DENC   =    -86812.41133198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2652.43727107
  PAW double counting   =     84491.62615987   -84333.71180479
  entropy T*S    EENTRO =        -0.00438820
  eigenvalues    EBANDS =    -10357.27196710
  atomic energy  EATOM  =     41808.59275887
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.98704580 eV

  energy without entropy =    -1571.98265760  energy(sigma->0) =    -1571.98485170


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


  average scaling for gradient   0.7262


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0698  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.9751       2 -53.1126       3 -53.9788       4 -44.3527       5 -44.1331
       6 -43.8227       7 -44.3366       8 -44.1310       9 -44.2821      10 -44.2318
      11 -44.3486      12 -44.1646      13 -43.7887      14 -44.0542      15 -43.4858
      16 -40.1774      17 -40.1168      18 -40.1254      19 -40.1754      20 -40.0439
      21 -40.1913      22 -40.1196      23 -40.1097      24 -40.0300      25 -40.1193
      26 -40.1014      27 -40.1001      28 -40.0253      29 -40.0846      30 -40.1205
      31 -40.0823      32 -40.0764      33 -39.9607      34 -40.0756      35 -40.0784
      36 -40.0719      37 -40.1183      38 -39.9664      39 -40.1081      40 -41.6604
      41 -57.1547      42 -57.0665      43 -57.0711      44 -57.2325      45 -57.0298
      46 -57.1317      47 -57.0766      48 -57.0548      49 -56.9706      50 -57.0928
      51 -57.0624      52 -57.0913      53 -57.0154      54 -57.0231      55 -57.0877
      56 -57.0535      57 -57.0462      58 -56.9695      59 -57.0390      60 -57.1007
      61 -57.0596      62 -57.0753      63 -56.9761      64 -57.0788      65 -58.7032
      66 -58.2702      67 -58.4363      68 -58.3593      69 -58.2888      70 -58.6116
      71 -58.3026      72 -58.5754      73 -58.4151      74 -58.1443      75 -58.2737
      76 -58.3053      77 -58.1842      78 -58.2010      79 -58.1898      80 -58.4106
      81 -58.6679      82 -58.2396      83 -58.4215      84 -58.3313      85 -58.3309
      86 -58.5802      87 -58.2457      88 -58.5925      89 -57.5364      90 -57.4313
      91 -57.4740      92 -57.5242      93 -57.3800      94 -57.5267      95 -57.4270
      96 -57.4365      97 -57.4084      98 -57.4407      99 -57.4440     100 -57.5607
     101 -57.4154     102 -57.3598     103 -57.4577     104 -57.4603     105 -57.4908
     106 -57.3871     107 -57.4607     108 -57.5072     109 -57.4799     110 -57.4846
     111 -57.3659     112 -57.5159     113 -73.7187     114 -73.2340     115 -73.3797
     116 -73.3280     117 -73.2822     118 -73.5662     119 -73.2893     120 -73.5656
     121 -73.4212     122 -73.0457     123 -73.1614     124 -73.2291     125 -73.0942
     126 -72.9353     127 -73.1474     128 -73.3185     129 -73.6783     130 -73.2115
     131 -73.3698     132 -73.2888     133 -73.2918     134 -73.5417     135 -73.2420
     136 -73.5609     137 -73.3166     138 -73.3880     139 -73.2412     140 -73.7117
     141 -73.5811     142 -73.2912     143 -73.5298     144 -73.2791     145 -73.5480
     146 -73.2306     147 -73.5509     148 -73.3139     149 -73.2123     150 -73.6805
     151 -73.2972     152 -73.3708     153 -73.0778     154 -73.1104     155 -73.3120
     156 -73.0703     157 -73.1741     158 -73.1531     159 -73.0392     160 -73.3867
     161 -72.5518     162 -72.1037     163 -72.2533     164 -72.1941     165 -72.1373
     166 -72.4598     167 -72.1482     168 -72.4163     169 -72.2352     170 -71.9584
     171 -72.0623     172 -72.1027     173 -72.0073     174 -71.9993     175 -72.0106
     176 -72.2157     177 -72.5236     178 -72.0887     179 -72.2450     180 -72.1695
     181 -72.1688     182 -72.4338     183 -72.1010     184 -72.4238     185 -72.2043
     186 -72.2506     187 -72.1050     188 -72.5608     189 -72.4393     190 -72.1566
     191 -72.4352     192 -72.1424     193 -72.4384     194 -72.0812     195 -72.4072
     196 -72.1705     197 -72.0689     198 -72.5144     199 -72.1639     200 -72.2393
     201 -72.0124     202 -72.0108     203 -72.2353     204 -71.9793     205 -72.1250
     206 -72.0762     207 -71.9575     208 -72.2585     209 -99.5358     210 -98.8214
     211 -99.5312     212 -77.6805
 
 
 
 E-fermi :  -3.8242     XC(G=0):  -3.8383     alpha+bet : -2.8680


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1745      1.00000
      2     -28.1728      1.00000
      3     -28.1637      1.00000
      4     -28.1614      1.00000
      5     -28.1416      1.00000
      6     -28.1357      1.00000
      7     -27.3301      1.00000
      8     -27.3105      1.00000
      9     -27.2689      1.00000
     10     -26.7597      1.00000
     11     -26.7026      1.00000
     12     -26.6210      1.00000
     13     -26.6182      1.00000
     14     -26.6125      1.00000
     15     -26.5922      1.00000
     16     -26.4389      1.00000
     17     -26.4397      1.00000
     18     -26.4350      1.00000
     19     -26.3882      1.00000
     20     -26.3788      1.00000
     21     -26.3513      1.00000
     22     -26.3471      1.00000
     23     -26.3423      1.00000
     24     -26.3188      1.00000
     25     -26.2811      1.00000
     26     -26.2781      1.00000
     27     -26.2655      1.00000
     28     -26.2628      1.00000
     29     -26.2449      1.00000
     30     -26.1983      1.00000
     31     -26.1533      1.00000
     32     -26.1161      1.00000
     33     -26.1138      1.00000
     34     -21.7740      1.00000
     35     -21.7231      1.00000
     36     -21.6201      1.00000
     37     -21.6140      1.00000
     38     -21.6054      1.00000
     39     -21.5918      1.00000
     40     -21.4752      1.00000
     41     -21.4176      1.00000
     42     -21.4142      1.00000
     43     -21.4132      1.00000
     44     -21.4452      1.00000
     45     -21.3798      1.00000
     46     -21.3814      1.00000
     47     -21.3706      1.00000
     48     -21.3555      1.00000
     49     -21.3519      1.00000
     50     -21.3433      1.00000
     51     -21.2981      1.00000
     52     -21.2875      1.00000
     53     -21.2696      1.00000
     54     -21.2264      1.00000
     55     -21.2022      1.00000
     56     -21.1836      1.00000
     57     -21.1319      1.00000
     58     -21.1222      1.00000
     59     -20.4049      1.00000
     60     -20.3757      1.00000
     61     -20.3424      1.00000
     62     -20.3247      1.00000
     63     -20.3042      1.00000
     64     -20.3019      1.00000
     65     -20.2830      1.00000
     66     -20.2411      1.00000
     67     -20.0039      1.00000
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    549       3.4104      0.00000
    550       3.4450      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1745      1.00000
      2     -28.1728      1.00000
      3     -28.1637      1.00000
      4     -28.1614      1.00000
      5     -28.1416      1.00000
      6     -28.1357      1.00000
      7     -27.3299      1.00000
      8     -27.3105      1.00000
      9     -27.2688      1.00000
     10     -26.7593      1.00000
     11     -26.7024      1.00000
     12     -26.6208      1.00000
     13     -26.6180      1.00000
     14     -26.6122      1.00000
     15     -26.5922      1.00000
     16     -26.4387      1.00000
     17     -26.4393      1.00000
     18     -26.4292      1.00000
     19     -26.3845      1.00000
     20     -26.3775      1.00000
     21     -26.3497      1.00000
     22     -26.3446      1.00000
     23     -26.3407      1.00000
     24     -26.3174      1.00000
     25     -26.2806      1.00000
     26     -26.2778      1.00000
     27     -26.2614      1.00000
     28     -26.2439      1.00000
     29     -26.2430      1.00000
     30     -26.1887      1.00000
     31     -26.1487      1.00000
     32     -26.1120      1.00000
     33     -26.1119      1.00000
     34     -21.7739      1.00000
     35     -21.7231      1.00000
     36     -21.6200      1.00000
     37     -21.6140      1.00000
     38     -21.6053      1.00000
     39     -21.5918      1.00000
     40     -21.4695      1.00000
     41     -21.4149      1.00000
     42     -21.4140      1.00000
     43     -21.4130      1.00000
     44     -21.3788      1.00000
     45     -21.3803      1.00000
     46     -21.3685      1.00000
     47     -21.3549      1.00000
     48     -21.3422      1.00000
     49     -21.3351      1.00000
     50     -21.2978      1.00000
     51     -21.2870      1.00000
     52     -21.2687      1.00000
     53     -21.2251      1.00000
     54     -21.1986      1.00000
     55     -21.1844      1.00000
     56     -21.1306      1.00000
     57     -21.1185      1.00000
     58     -20.8970      1.00000
     59     -20.4003      1.00000
     60     -20.3723      1.00000
     61     -20.3384      1.00000
     62     -20.3206      1.00000
     63     -20.3024      1.00000
     64     -20.2826      1.00000
     65     -20.2805      1.00000
     66     -20.2333      1.00000
     67     -20.0030      1.00000
     68     -19.8927      1.00000
     69     -19.8876      1.00000
     70     -19.8460      1.00000
     71     -19.8317      1.00000
     72     -19.7723      1.00000
     73     -19.7434      1.00000
     74     -19.7004      1.00000
     75     -19.6845      1.00000
     76     -19.6628      1.00000
     77     -19.6276      1.00000
     78     -19.6135      1.00000
     79     -19.5964      1.00000
     80     -19.5781      1.00000
     81     -19.5449      1.00000
     82     -19.5329      1.00000
     83     -19.3380      1.00000
     84     -19.2493      1.00000
     85     -18.9624      1.00000
     86     -18.9436      1.00000
     87     -18.9071      1.00000
     88     -18.9047      1.00000
     89     -18.8665      1.00000
     90     -18.8542      1.00000
     91     -18.8380      1.00000
     92     -18.8075      1.00000
     93     -18.5349      1.00000
     94     -17.1499      1.00000
     95     -17.1267      1.00000
     96     -17.0938      1.00000
     97     -17.0835      1.00000
     98     -17.0646      1.00000
     99     -17.0540      1.00000
    100     -17.0518      1.00000
    101     -17.0400      1.00000
    102     -17.0212      1.00000
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    548       3.4307      0.00000
    549       3.4707      0.00000
    550       3.5377      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
-30.505   0.000  -0.008   5.068  -0.000   0.003   0.005   0.015
  0.000 -30.509   0.001  -0.000   5.070  -0.001  -0.020  -0.062
 -0.008   0.001 -30.504   0.003  -0.001   5.068   0.003   0.010
  5.068  -0.000   0.003   5.671   0.000  -0.000  -0.000   0.000
 -0.000   5.070  -0.001   0.000   5.671   0.000   0.002   0.000
  0.003  -0.001   5.068  -0.000   0.000   5.671  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.015  -0.062   0.010   0.000   0.000   0.000   7.112  35.167
 pseudopotential strength for first ion, spin component:           2
-30.505   0.000  -0.008   5.068  -0.000   0.003   0.005   0.015
  0.000 -30.509   0.001  -0.000   5.070  -0.001  -0.020  -0.062
 -0.008   0.001 -30.504   0.003  -0.001   5.068   0.003   0.010
  5.068  -0.000   0.003   5.671   0.000  -0.000  -0.000   0.000
 -0.000   5.070  -0.001   0.000   5.671   0.000   0.002   0.000
  0.003  -0.001   5.068  -0.000   0.000   5.671  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.015  -0.062   0.010   0.000   0.000   0.000   7.112  35.167
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.001  -0.015   0.005
  0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.063  -0.022
  0.000  -0.000   2.000   0.001  -0.000  -0.005  -0.011   0.004
 -0.005  -0.000   0.001   0.008  -0.000  -0.001  -0.008   0.000
 -0.000  -0.005  -0.000  -0.000   0.011  -0.000   0.043  -0.000
  0.001  -0.000  -0.005  -0.001  -0.000   0.009  -0.005   0.000
 -0.015   0.063  -0.011  -0.008   0.043  -0.005   0.230  -0.001
  0.005  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.989
  2        0.033   5.970   0.000   6.004
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.340
  5        0.143   0.150   0.053   0.347
  6        0.141   0.149   0.053   0.343
  7        0.142   0.146   0.052   0.340
  8        0.143   0.149   0.053   0.346
  9        0.144   0.150   0.054   0.348
 10        0.141   0.145   0.051   0.337
 11        0.141   0.145   0.051   0.338
 12        0.142   0.147   0.052   0.341
 13        0.142   0.148   0.052   0.343
 14        0.140   0.144   0.051   0.334
 15        0.330   0.269   9.623  10.222
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.636   0.048   0.000   0.684
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.638   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.636   0.048   0.000   0.684
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.637   0.048   0.000   0.685
 40        0.619   0.116   0.000   0.735
 41        0.869   1.767   0.000   2.636
 42        0.870   1.770   0.000   2.640
 43        0.869   1.770   0.000   2.640
 44        0.871   1.758   0.000   2.628
 45        0.870   1.766   0.000   2.636
 46        0.870   1.771   0.000   2.640
 47        0.870   1.769   0.000   2.638
 48        0.869   1.769   0.000   2.638
 49        0.871   1.775   0.000   2.646
 50        0.869   1.768   0.000   2.638
 51        0.868   1.768   0.000   2.637
 52        0.870   1.772   0.000   2.642
 53        0.869   1.768   0.000   2.637
 54        0.872   1.773   0.000   2.644
 55        0.871   1.773   0.000   2.644
 56        0.869   1.769   0.000   2.638
 57        0.870   1.769   0.000   2.639
 58        0.870   1.769   0.000   2.639
 59        0.870   1.771   0.000   2.640
 60        0.871   1.769   0.000   2.639
 61        0.870   1.770   0.000   2.639
 62        0.870   1.770   0.000   2.639
 63        0.870   1.769   0.000   2.640
 64        0.870   1.770   0.000   2.640
 65        0.876   1.768   0.000   2.644
 66        0.873   1.773   0.000   2.646
 67        0.873   1.769   0.000   2.642
 68        0.874   1.774   0.000   2.648
 69        0.875   1.775   0.000   2.650
 70        0.875   1.767   0.000   2.642
 71        0.873   1.772   0.000   2.645
 72        0.876   1.770   0.000   2.646
 73        0.876   1.772   0.000   2.648
 74        0.873   1.776   0.000   2.649
 75        0.873   1.771   0.000   2.644
 76        0.875   1.772   0.000   2.647
 77        0.873   1.772   0.000   2.646
 78        0.876   1.775   0.000   2.651
 79        0.874   1.777   0.000   2.652
 80        0.874   1.769   0.000   2.643
 81        0.875   1.765   0.000   2.640
 82        0.874   1.773   0.000   2.647
 83        0.874   1.771   0.000   2.645
 84        0.874   1.773   0.000   2.647
 85        0.874   1.773   0.000   2.646
 86        0.875   1.768   0.000   2.642
 87        0.874   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.862   1.791   0.000   2.653
 90        0.862   1.783   0.000   2.645
 91        0.861   1.783   0.000   2.643
 92        0.863   1.784   0.000   2.647
 93        0.863   1.788   0.000   2.651
 94        0.861   1.786   0.000   2.647
 95        0.862   1.783   0.000   2.644
 96        0.862   1.792   0.000   2.655
 97        0.863   1.788   0.000   2.651
 98        0.862   1.781   0.000   2.644
 99        0.862   1.781   0.000   2.642
100        0.864   1.779   0.000   2.643
101        0.862   1.780   0.000   2.642
102        0.864   1.788   0.000   2.652
103        0.864   1.784   0.000   2.648
104        0.861   1.783   0.000   2.645
105        0.861   1.788   0.000   2.649
106        0.862   1.784   0.000   2.646
107        0.862   1.785   0.000   2.647
108        0.863   1.785   0.000   2.648
109        0.862   1.783   0.000   2.645
110        0.861   1.787   0.000   2.649
111        0.862   1.785   0.000   2.648
112        0.862   1.788   0.000   2.650
113        1.266   2.576   0.000   3.842
114        1.264   2.583   0.000   3.847
115        1.266   2.579   0.000   3.844
116        1.264   2.582   0.000   3.846
117        1.265   2.583   0.000   3.848
118        1.265   2.575   0.000   3.840
119        1.263   2.583   0.000   3.846
120        1.269   2.580   0.000   3.849
121        1.267   2.559   0.000   3.826
122        1.265   2.578   0.000   3.842
123        1.266   2.575   0.000   3.842
124        1.267   2.549   0.000   3.816
125        1.265   2.576   0.000   3.841
126        1.272   2.551   0.000   3.823
127        1.265   2.558   0.000   3.823
128        1.269   2.574   0.000   3.843
129        1.266   2.576   0.000   3.841
130        1.264   2.585   0.000   3.848
131        1.266   2.579   0.000   3.845
132        1.263   2.582   0.000   3.846
133        1.264   2.581   0.000   3.846
134        1.265   2.575   0.000   3.839
135        1.262   2.585   0.000   3.847
136        1.268   2.578   0.000   3.846
137        1.264   2.584   0.000   3.848
138        1.265   2.576   0.000   3.841
139        1.263   2.581   0.000   3.844
140        1.267   2.579   0.000   3.846
141        1.268   2.574   0.000   3.842
142        1.263   2.587   0.000   3.850
143        1.265   2.577   0.000   3.842
144        1.264   2.579   0.000   3.842
145        1.265   2.574   0.000   3.839
146        1.264   2.582   0.000   3.846
147        1.268   2.575   0.000   3.843
148        1.262   2.582   0.000   3.844
149        1.263   2.582   0.000   3.846
150        1.266   2.574   0.000   3.841
151        1.264   2.582   0.000   3.846
152        1.266   2.578   0.000   3.844
153        1.268   2.577   0.000   3.845
154        1.263   2.576   0.000   3.839
155        1.265   2.570   0.000   3.835
156        1.265   2.580   0.000   3.846
157        1.266   2.572   0.000   3.838
158        1.267   2.575   0.000   3.842
159        1.265   2.578   0.000   3.842
160        1.267   2.568   0.000   3.835
161        1.280   2.561   0.000   3.841
162        1.279   2.566   0.000   3.845
163        1.279   2.565   0.000   3.844
164        1.279   2.566   0.000   3.845
165        1.280   2.569   0.000   3.848
166        1.279   2.561   0.000   3.840
167        1.279   2.565   0.000   3.844
168        1.281   2.566   0.000   3.847
169        1.283   2.566   0.000   3.849
170        1.278   2.567   0.000   3.845
171        1.279   2.565   0.000   3.843
172        1.281   2.568   0.000   3.849
173        1.279   2.568   0.000   3.847
174        1.281   2.562   0.000   3.842
175        1.278   2.573   0.000   3.851
176        1.280   2.565   0.000   3.845
177        1.280   2.560   0.000   3.840
178        1.279   2.567   0.000   3.846
179        1.279   2.566   0.000   3.844
180        1.279   2.565   0.000   3.844
181        1.279   2.567   0.000   3.846
182        1.279   2.560   0.000   3.839
183        1.278   2.565   0.000   3.844
184        1.280   2.565   0.000   3.845
185        1.279   2.566   0.000   3.845
186        1.278   2.564   0.000   3.842
187        1.278   2.565   0.000   3.844
188        1.280   2.562   0.000   3.843
189        1.280   2.563   0.000   3.843
190        1.279   2.566   0.000   3.845
191        1.279   2.561   0.000   3.840
192        1.279   2.566   0.000   3.845
193        1.279   2.560   0.000   3.839
194        1.279   2.566   0.000   3.846
195        1.281   2.563   0.000   3.844
196        1.279   2.564   0.000   3.843
197        1.279   2.565   0.000   3.844
198        1.280   2.560   0.000   3.841
199        1.279   2.566   0.000   3.845
200        1.279   2.565   0.000   3.843
201        1.280   2.561   0.000   3.840
202        1.278   2.564   0.000   3.842
203        1.278   2.560   0.000   3.839
204        1.279   2.563   0.000   3.843
205        1.279   2.562   0.000   3.842
206        1.278   2.566   0.000   3.844
207        1.279   2.566   0.000   3.845
208        1.279   2.557   0.000   3.837
209        1.591   3.626   0.000   5.217
210        1.591   3.617   0.000   5.209
211        1.591   3.626   0.000   5.216
212        1.578   3.399   0.000   4.977
------------------------------------------------
tot      208.926 409.901  10.197 629.025
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.000  -0.000
  2       -0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7       -0.000  -0.000  -0.000  -0.000
  8       -0.000  -0.000  -0.000  -0.000
  9       -0.000  -0.000  -0.000  -0.000
 10       -0.000  -0.000  -0.000  -0.000
 11       -0.000  -0.000  -0.000  -0.000
 12       -0.000  -0.000  -0.000  -0.000
 13       -0.000  -0.000  -0.000  -0.000
 14       -0.000  -0.000  -0.000  -0.000
 15       -0.003  -0.002   0.007   0.002
 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       -0.001   0.001   0.000  -0.001
 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       -0.005   0.004   0.000  -0.001
 41        0.001   0.014   0.000   0.014
 42        0.000   0.002   0.000   0.002
 43        0.000   0.003   0.000   0.004
 44        0.002   0.039   0.000   0.042
 45        0.001   0.013   0.000   0.014
 46        0.000   0.003   0.000   0.003
 47        0.001   0.010   0.000   0.010
 48        0.000   0.007   0.000   0.007
 49       -0.000   0.000   0.000   0.000
 50        0.000   0.001   0.000   0.001
 51        0.000   0.001   0.000   0.001
 52        0.000   0.007   0.000   0.007
 53        0.000   0.001   0.000   0.001
 54        0.000   0.004   0.000   0.004
 55        0.000   0.006   0.000   0.006
 56       -0.000   0.000   0.000   0.000
 57        0.000   0.005   0.000   0.005
 58       -0.000   0.000   0.000   0.000
 59        0.000   0.001   0.000   0.001
 60        0.001   0.013   0.000   0.014
 61        0.000   0.002   0.000   0.002
 62        0.000   0.001   0.000   0.001
 63        0.000   0.007   0.000   0.007
 64        0.000   0.001   0.000   0.001
 65        0.000   0.000   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.002   0.000   0.003
 69        0.000   0.001   0.000   0.001
 70        0.000   0.000   0.000   0.000
 71        0.000   0.001   0.000   0.001
 72        0.000   0.000   0.000   0.000
 73        0.000   0.003   0.000   0.003
 74        0.000   0.001   0.000   0.001
 75        0.000   0.001   0.000   0.001
 76        0.001   0.011   0.000   0.012
 77        0.000   0.003   0.000   0.003
 78        0.000   0.002   0.000   0.002
 79        0.000   0.005   0.000   0.005
 80        0.000   0.001   0.000   0.001
 81        0.000   0.000   0.000   0.000
 82        0.000   0.001   0.000   0.001
 83        0.000   0.000   0.000   0.000
 84        0.000   0.002   0.000   0.002
 85        0.000   0.001   0.000   0.001
 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  -0.002   0.000  -0.002
 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  -0.001
 93        0.000   0.002   0.000   0.002
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000   0.001   0.000   0.000
 96       -0.000  -0.001   0.000  -0.001
 97        0.000   0.005   0.000   0.006
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.001   0.016   0.000   0.017
101        0.000   0.004   0.000   0.004
102        0.000   0.002   0.000   0.003
103        0.000   0.005   0.000   0.006
104        0.000   0.001   0.000   0.001
105       -0.000  -0.001   0.000  -0.001
106       -0.000   0.001   0.000   0.001
107       -0.000  -0.000   0.000  -0.000
108       -0.001  -0.004   0.000  -0.004
109       -0.000   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.002   0.000  -0.002
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.001   0.000   0.001
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.003   0.000   0.003
117        0.000   0.002   0.000   0.002
118        0.000   0.000   0.000   0.000
119        0.000   0.001   0.000   0.001
120        0.000   0.000   0.000   0.000
121        0.000   0.003   0.000   0.003
122        0.000   0.001   0.000   0.001
123        0.000   0.001   0.000   0.001
124        0.001   0.014   0.000   0.015
125        0.000   0.002   0.000   0.002
126       -0.000   0.001   0.000   0.001
127        0.001   0.009   0.000   0.009
128        0.000   0.001   0.000   0.001
129        0.000   0.000   0.000   0.000
130        0.000   0.001   0.000   0.001
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.000
137        0.000   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.001   0.000   0.001
149        0.000   0.001   0.000   0.001
150        0.000   0.000   0.000   0.000
151        0.000   0.002   0.000   0.002
152        0.000   0.000   0.000   0.000
153        0.000   0.002   0.000   0.002
154        0.000   0.003   0.000   0.003
155        0.000   0.001   0.000   0.001
156        0.000   0.004   0.000   0.004
157        0.000   0.012   0.000   0.013
158        0.000   0.001   0.000   0.001
159        0.000   0.001   0.000   0.001
160        0.000   0.004   0.000   0.004
161       -0.000  -0.000   0.000  -0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164        0.000   0.001   0.000   0.001
165        0.000   0.001   0.000   0.001
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   0.003   0.000   0.003
170        0.000   0.001   0.000   0.001
171        0.000   0.001   0.000   0.001
172        0.000   0.008   0.000   0.008
173        0.000   0.002   0.000   0.002
174        0.000   0.005   0.000   0.005
175        0.000   0.001   0.000   0.001
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000   0.001   0.000   0.001
179        0.000   0.000   0.000   0.000
180        0.000   0.001   0.000   0.001
181        0.000   0.001   0.000   0.001
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   0.002   0.000   0.002
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   0.001   0.000   0.002
191       -0.000  -0.000   0.000  -0.000
192        0.000   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.002   0.000   0.002
203        0.000   0.000   0.000   0.000
204        0.000   0.006   0.000   0.006
205        0.000   0.010   0.000   0.010
206        0.000   0.001   0.000   0.001
207        0.000   0.001   0.000   0.001
208        0.000   0.002   0.000   0.002
209       -0.000  -0.000   0.000  -0.000
210       -0.000   0.000   0.000   0.000
211       -0.000  -0.000   0.000  -0.000
212        0.004   0.307   0.000   0.312
------------------------------------------------
tot        0.004   0.650   0.007   0.661
 
    FORLOC:  cpu time    0.2411: real time    0.2413
    FORNL :  cpu time   13.1359: real time   13.1396
    STRESS:  cpu time   17.6648: real time   17.6690
    FORCOR:  cpu time    0.8282: real time    0.8291
    OFIELD:  cpu time    0.0017: real time    0.0019

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -14.37518

 E6    (eV) :    -9.8098
 E8    (eV) :    -4.5654
 % E8        : 31.76
    FORVDW:  cpu time    1.6952: real time    1.7606

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   553.27917   553.27917   553.27917
  Ewald   19246.01158 16386.60618 14792.54902   142.85510  -100.47754   487.40798
  Hartree 31315.01523 28618.21186 26879.18393     8.30228   -88.85728   264.74358
  E(xc)   -3565.06796 -3566.38802 -3565.11090     0.91638    -0.00205     1.26923
  Local  -61394.45632-55869.15601-52509.04427  -142.22847   192.41886  -727.74061
  n-local -1328.47243 -1322.24707 -1326.24087    -3.45791    -1.40553    -4.05235
  augment   167.10817   167.52036   167.24617     0.55912    -0.13486    -0.14614
  Kinetic 15013.99713 15037.95075 15016.02035    -6.95109    -1.49665   -20.70929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.81353    -6.78627    -6.71305     0.04177    -0.03192     0.02722
  -------------------------------------------------------------------------------------
  Total       0.60104    -1.00906     1.16953     0.03719     0.01303     0.79962
  in kB       0.14208    -0.23853     0.27647     0.00879     0.00308     0.18902
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6777.69
      direct lattice vectors                 reciprocal lattice vectors
    18.969100000  0.000000000  0.000000000     0.052717314  0.000032571  0.000028793
    -0.011628180 18.820496408  0.000000000     0.000000000  0.053133561 -0.000008792
    -0.010371114  0.003141375 18.984696907     0.000000000  0.000000000  0.052674004

  length of vectors
    18.969100000 18.820500000 18.984700000     0.052717332  0.053133562  0.052674004


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.152E+02 -.253E+02 0.314E+03   0.143E+02 0.242E+02 -.309E+03   0.791E+00 0.112E+01 -.475E+01
   0.348E+03 -.956E+02 0.185E+02   -.343E+03 0.923E+02 -.170E+02   -.513E+01 0.329E+01 -.150E+01
   -.130E+02 0.319E+03 -.197E+02   0.122E+02 -.315E+03 0.183E+02   0.727E+00 -.474E+01 0.136E+01
   0.113E+03 -.464E+01 -.152E+02   -.111E+03 0.467E+01 0.157E+02   -.161E+01 -.202E-01 -.632E+00
   -.110E+03 -.576E+01 -.146E+02   0.109E+03 0.580E+01 0.147E+02   0.154E+01 -.456E-01 -.139E+00
   -.155E+02 -.117E+03 -.825E+00   0.156E+02 0.116E+03 0.862E+00   -.867E-01 0.165E+01 -.459E-01
   -.201E+01 -.127E+02 0.113E+03   0.202E+01 0.133E+02 -.112E+03   -.142E-01 -.733E+00 -.157E+01
   -.115E+01 -.129E+02 -.111E+03   0.123E+01 0.131E+02 0.109E+03   -.103E+00 -.156E+00 0.150E+01
   -.113E+01 0.111E+03 -.164E+02   0.110E+01 -.110E+03 0.169E+02   0.526E-01 -.153E+01 -.587E+00
   -.252E+01 -.114E+03 -.140E+02   0.256E+01 0.112E+03 0.142E+02   -.519E-01 0.150E+01 -.178E+00
   0.110E+03 -.140E+02 -.276E+01   -.109E+03 0.144E+02 0.268E+01   -.155E+01 -.545E+00 0.961E-01
   -.108E+03 -.131E+02 -.183E+01   0.107E+03 0.132E+02 0.187E+01   0.152E+01 -.180E+00 -.395E-01
   -.166E+02 -.198E+02 -.115E+03   0.167E+02 0.197E+02 0.114E+03   -.686E-01 0.205E+00 0.106E+01
   -.180E+02 -.168E+02 0.117E+03   0.184E+02 0.166E+02 -.116E+03   -.468E+00 0.144E+00 -.126E+01
   -.781E+02 0.572E+03 0.259E+02   0.788E+02 -.575E+03 -.247E+02   -.755E+00 0.344E+01 -.109E+01
   -.438E+02 0.480E+02 -.449E+02   0.488E+02 -.504E+02 0.472E+02   -.500E+01 0.237E+01 -.224E+01
   0.417E+02 -.460E+02 0.497E+02   -.466E+02 0.485E+02 -.522E+02   0.485E+01 -.245E+01 0.246E+01
   0.411E+02 -.474E+02 -.478E+02   -.459E+02 0.499E+02 0.503E+02   0.483E+01 -.248E+01 -.246E+01
   -.442E+02 0.451E+02 0.455E+02   0.492E+02 -.475E+02 -.479E+02   -.496E+01 0.235E+01 0.239E+01
   0.444E+02 0.484E+02 0.481E+02   -.493E+02 -.508E+02 -.505E+02   0.489E+01 0.246E+01 0.239E+01
   -.421E+02 -.457E+02 -.459E+02   0.470E+02 0.480E+02 0.483E+02   -.496E+01 -.236E+01 -.232E+01
   -.425E+02 -.450E+02 0.481E+02   0.474E+02 0.473E+02 -.505E+02   -.498E+01 -.233E+01 0.233E+01
   0.439E+02 0.498E+02 -.461E+02   -.488E+02 -.522E+02 0.483E+02   0.495E+01 0.245E+01 -.224E+01
   -.458E+02 -.424E+02 0.510E+02   0.481E+02 0.473E+02 -.535E+02   -.234E+01 -.491E+01 0.246E+01
   0.488E+02 0.399E+02 -.476E+02   -.513E+02 -.447E+02 0.500E+02   0.249E+01 0.483E+01 -.246E+01
   -.464E+02 0.393E+02 -.490E+02   0.489E+02 -.441E+02 0.515E+02   -.248E+01 0.482E+01 -.248E+01
   0.445E+02 -.442E+02 0.470E+02   -.470E+02 0.491E+02 -.494E+02   0.243E+01 -.492E+01 0.238E+01
   0.472E+02 0.418E+02 0.492E+02   -.497E+02 -.466E+02 -.516E+02   0.245E+01 0.484E+01 0.249E+01
   -.467E+02 -.417E+02 -.505E+02   0.491E+02 0.466E+02 0.529E+02   -.233E+01 -.490E+01 -.248E+01
   0.471E+02 -.424E+02 -.485E+02   -.495E+02 0.473E+02 0.509E+02   0.240E+01 -.492E+01 -.240E+01
   -.445E+02 0.408E+02 0.503E+02   0.469E+02 -.457E+02 -.528E+02   -.240E+01 0.487E+01 0.247E+01
   0.477E+02 -.454E+02 -.413E+02   -.501E+02 0.477E+02 0.462E+02   0.244E+01 -.230E+01 -.494E+01
   -.388E+02 0.498E+02 0.392E+02   0.412E+02 -.521E+02 -.442E+02   -.245E+01 0.227E+01 0.496E+01
   -.460E+02 -.470E+02 0.408E+02   0.485E+02 0.495E+02 -.456E+02   -.247E+01 -.243E+01 0.486E+01
   0.397E+02 0.469E+02 -.399E+02   -.421E+02 -.493E+02 0.448E+02   0.244E+01 0.241E+01 -.492E+01
   0.405E+02 0.487E+02 0.405E+02   -.430E+02 -.511E+02 -.454E+02   0.252E+01 0.241E+01 0.485E+01
   -.448E+02 -.459E+02 -.411E+02   0.472E+02 0.482E+02 0.461E+02   -.238E+01 -.232E+01 -.495E+01
   -.385E+02 0.494E+02 -.387E+02   0.409E+02 -.516E+02 0.437E+02   -.237E+01 0.226E+01 -.502E+01
   0.480E+02 -.453E+02 0.418E+02   -.505E+02 0.477E+02 -.467E+02   0.247E+01 -.237E+01 0.489E+01
   -.604E+02 0.102E+03 -.667E+02   0.667E+02 -.104E+03 0.713E+02   -.625E+01 0.200E+01 -.471E+01
   -.429E+02 0.123E+03 -.112E+03   0.449E+02 -.124E+03 0.113E+03   -.204E+01 0.108E+01 -.830E+00
   0.400E+02 -.110E+03 0.126E+03   -.420E+02 0.111E+03 -.127E+03   0.194E+01 -.940E+00 0.108E+01
   0.389E+02 -.113E+03 -.116E+03   -.408E+02 0.114E+03 0.117E+03   0.191E+01 -.104E+01 -.103E+01
   -.471E+02 0.111E+03 0.115E+03   0.492E+02 -.111E+03 -.116E+03   -.208E+01 0.985E+00 0.957E+00
   0.487E+02 0.123E+03 0.125E+03   -.507E+02 -.124E+03 -.126E+03   0.202E+01 0.103E+01 0.920E+00
   -.336E+02 -.112E+03 -.114E+03   0.356E+02 0.113E+03 0.115E+03   -.201E+01 -.973E+00 -.955E+00
   -.352E+02 -.109E+03 0.123E+03   0.372E+02 0.109E+03 -.124E+03   -.202E+01 -.874E+00 0.104E+01
   0.462E+02 0.130E+03 -.118E+03   -.482E+02 -.131E+03 0.119E+03   0.198E+01 0.106E+01 -.782E+00
   -.107E+03 -.334E+02 0.134E+03   0.108E+03 0.355E+02 -.135E+03   -.946E+00 -.208E+01 0.108E+01
   0.122E+03 0.350E+02 -.115E+03   -.123E+03 -.370E+02 0.116E+03   0.115E+01 0.198E+01 -.936E+00
   -.110E+03 0.343E+02 -.118E+03   0.111E+03 -.362E+02 0.119E+03   -.109E+01 0.192E+01 -.101E+01
   0.105E+03 -.445E+02 0.118E+03   -.106E+03 0.467E+02 -.119E+03   0.102E+01 -.220E+01 0.108E+01
   0.118E+03 0.396E+02 0.124E+03   -.119E+03 -.417E+02 -.125E+03   0.105E+01 0.206E+01 0.103E+01
   -.113E+03 -.259E+02 -.133E+03   0.114E+03 0.279E+02 0.134E+03   -.105E+01 -.200E+01 -.904E+00
   0.112E+03 -.348E+02 -.120E+03   -.113E+03 0.368E+02 0.121E+03   0.113E+01 -.209E+01 -.933E+00
   -.106E+03 0.376E+02 0.127E+03   0.107E+03 -.396E+02 -.128E+03   -.975E+00 0.199E+01 0.106E+01
   0.120E+03 -.110E+03 -.301E+02   -.121E+03 0.111E+03 0.322E+02   0.114E+01 -.868E+00 -.207E+01
   -.935E+02 0.129E+03 0.260E+02   0.946E+02 -.130E+03 -.282E+02   -.109E+01 0.967E+00 0.219E+01
   -.109E+03 -.113E+03 0.353E+02   0.110E+03 0.114E+03 -.373E+02   -.110E+01 -.101E+01 0.198E+01
   0.957E+02 0.112E+03 -.289E+02   -.968E+02 -.113E+03 0.311E+02   0.104E+01 0.114E+01 -.222E+01
   0.100E+03 0.122E+03 0.323E+02   -.101E+03 -.123E+03 -.343E+02   0.107E+01 0.100E+01 0.208E+01
   -.109E+03 -.113E+03 -.290E+02   0.110E+03 0.114E+03 0.311E+02   -.104E+01 -.919E+00 -.204E+01
   -.925E+02 0.124E+03 -.206E+02   0.935E+02 -.125E+03 0.228E+02   -.988E+00 0.108E+01 -.223E+01
   0.120E+03 -.110E+03 0.383E+02   -.121E+03 0.110E+03 -.403E+02   0.115E+01 -.904E+00 0.201E+01
   0.148E+03 0.153E+03 0.555E+02   -.150E+03 -.155E+03 -.582E+02   0.183E+01 0.185E+01 0.280E+01
   -.124E+03 -.125E+03 -.598E+02   0.125E+03 0.127E+03 0.624E+02   -.136E+01 -.130E+01 -.261E+01
   -.135E+03 -.136E+03 0.626E+02   0.136E+03 0.138E+03 -.654E+02   -.143E+01 -.138E+01 0.278E+01
   0.126E+03 0.127E+03 -.663E+02   -.127E+03 -.129E+03 0.688E+02   0.146E+01 0.144E+01 -.249E+01
   -.125E+03 0.139E+03 -.542E+02   0.126E+03 -.141E+03 0.568E+02   -.149E+01 0.156E+01 -.261E+01
   0.145E+03 -.144E+03 0.613E+02   -.147E+03 0.145E+03 -.640E+02   0.175E+01 -.173E+01 0.270E+01
   0.134E+03 -.127E+03 -.588E+02   -.136E+03 0.129E+03 0.614E+02   0.147E+01 -.138E+01 -.261E+01
   -.140E+03 0.155E+03 0.518E+02   0.142E+03 -.157E+03 -.543E+02   -.190E+01 0.199E+01 0.256E+01
   0.776E+02 0.139E+03 0.187E+03   -.800E+02 -.141E+03 -.189E+03   0.250E+01 0.168E+01 0.185E+01
   -.648E+02 -.132E+03 -.130E+03   0.672E+02 0.133E+03 0.131E+03   -.237E+01 -.121E+01 -.125E+01
   0.704E+02 -.142E+03 -.140E+03   -.729E+02 0.144E+03 0.141E+03   0.256E+01 -.129E+01 -.131E+01
   -.907E+02 0.114E+03 0.153E+03   0.930E+02 -.116E+03 -.155E+03   -.235E+01 0.132E+01 0.145E+01
   -.618E+02 -.132E+03 0.143E+03   0.641E+02 0.133E+03 -.144E+03   -.239E+01 -.132E+01 0.142E+01
   0.809E+02 0.140E+03 -.175E+03   -.829E+02 -.142E+03 0.177E+03   0.210E+01 0.176E+01 -.158E+01
   -.879E+02 0.123E+03 -.153E+03   0.902E+02 -.124E+03 0.154E+03   -.236E+01 0.136E+01 -.140E+01
   0.694E+02 -.146E+03 0.152E+03   -.719E+02 0.147E+03 -.153E+03   0.250E+01 -.159E+01 0.162E+01
   0.152E+03 0.608E+02 0.154E+03   -.154E+03 -.635E+02 -.156E+03   0.188E+01 0.277E+01 0.185E+01
   -.117E+03 -.536E+02 -.132E+03   0.119E+03 0.561E+02 0.133E+03   -.144E+01 -.254E+01 -.144E+01
   -.133E+03 0.673E+02 -.138E+03   0.135E+03 -.700E+02 0.139E+03   -.145E+01 0.274E+01 -.143E+01
   0.120E+03 -.660E+02 0.135E+03   -.122E+03 0.684E+02 -.136E+03   0.143E+01 -.245E+01 0.146E+01
   0.126E+03 -.563E+02 -.130E+03   -.128E+03 0.589E+02 0.131E+03   0.147E+01 -.254E+01 -.143E+01
   -.141E+03 0.656E+02 0.148E+03   0.142E+03 -.682E+02 -.150E+03   -.180E+01 0.269E+01 0.173E+01
   -.118E+03 -.556E+02 0.142E+03   0.119E+03 0.581E+02 -.143E+03   -.145E+01 -.256E+01 0.151E+01
   0.144E+03 0.667E+02 -.141E+03   -.146E+03 -.693E+02 0.143E+03   0.174E+01 0.267E+01 -.174E+01
   0.641E+02 0.752E+02 -.654E+02   -.651E+02 -.761E+02 0.639E+02   0.913E+00 0.868E+00 0.150E+01
   -.572E+02 -.585E+02 0.738E+02   0.578E+02 0.590E+02 -.727E+02   -.612E+00 -.510E+00 -.111E+01
   -.614E+02 -.628E+02 -.646E+02   0.621E+02 0.634E+02 0.633E+02   -.732E+00 -.631E+00 0.130E+01
   0.544E+02 0.609E+02 0.647E+02   -.552E+02 -.614E+02 -.636E+02   0.723E+00 0.480E+00 -.108E+01
   -.541E+02 0.736E+02 0.766E+02   0.547E+02 -.743E+02 -.754E+02   -.668E+00 0.677E+00 -.118E+01
   0.722E+02 -.660E+02 -.639E+02   -.731E+02 0.668E+02 0.626E+02   0.915E+00 -.760E+00 0.137E+01
   0.665E+02 -.584E+02 0.718E+02   -.672E+02 0.589E+02 -.707E+02   0.737E+00 -.500E+00 -.114E+01
   -.618E+02 0.840E+02 -.749E+02   0.627E+02 -.849E+02 0.735E+02   -.915E+00 0.958E+00 0.135E+01
   -.479E+02 0.720E+02 0.923E+02   0.466E+02 -.728E+02 -.931E+02   0.129E+01 0.795E+00 0.801E+00
   0.679E+02 -.613E+02 -.627E+02   -.670E+02 0.617E+02 0.632E+02   -.919E+00 -.456E+00 -.488E+00
   -.567E+02 -.647E+02 -.673E+02   0.556E+02 0.652E+02 0.679E+02   0.111E+01 -.579E+00 -.609E+00
   0.438E+02 0.572E+02 0.759E+02   -.427E+02 -.578E+02 -.765E+02   -.106E+01 0.545E+00 0.637E+00
   0.676E+02 -.605E+02 0.735E+02   -.666E+02 0.610E+02 -.742E+02   -.100E+01 -.486E+00 0.635E+00
   -.513E+02 0.797E+02 -.890E+02   0.504E+02 -.805E+02 0.896E+02   0.930E+00 0.858E+00 -.605E+00
   0.498E+02 0.667E+02 -.726E+02   -.488E+02 -.673E+02 0.730E+02   -.969E+00 0.601E+00 -.442E+00
   -.568E+02 -.658E+02 0.774E+02   0.556E+02 0.664E+02 -.782E+02   0.119E+01 -.690E+00 0.786E+00
   0.717E+02 -.604E+02 0.749E+02   -.726E+02 0.589E+02 -.758E+02   0.940E+00 0.148E+01 0.866E+00
   -.494E+02 0.778E+02 -.677E+02   0.500E+02 -.767E+02 0.682E+02   -.705E+00 -.109E+01 -.536E+00
   -.601E+02 -.600E+02 -.649E+02   0.609E+02 0.587E+02 0.656E+02   -.731E+00 0.127E+01 -.664E+00
   0.495E+02 0.625E+02 0.686E+02   -.501E+02 -.615E+02 -.690E+02   0.676E+00 -.101E+01 0.473E+00
   0.555E+02 0.721E+02 -.632E+02   -.562E+02 -.710E+02 0.637E+02   0.722E+00 -.108E+01 -.522E+00
   -.632E+02 -.607E+02 0.752E+02   0.640E+02 0.594E+02 -.760E+02   -.849E+00 0.137E+01 0.850E+00
   -.475E+02 0.735E+02 0.755E+02   0.481E+02 -.724E+02 -.761E+02   -.636E+00 -.109E+01 0.615E+00
   0.705E+02 -.593E+02 -.650E+02   -.714E+02 0.580E+02 0.657E+02   0.896E+00 0.135E+01 -.778E+00
   0.237E+03 -.678E+02 -.136E+03   -.239E+03 0.897E+02 0.155E+03   0.155E+01 -.219E+02 -.187E+02
   -.194E+03 0.772E+02 0.102E+03   0.195E+03 -.979E+02 -.121E+03   -.155E+01 0.208E+02 0.191E+02
   -.223E+03 0.497E+02 -.142E+03   0.225E+03 -.703E+02 0.162E+03   -.237E+01 0.206E+02 -.201E+02
   0.191E+03 -.964E+02 0.800E+02   -.192E+03 0.118E+03 -.983E+02   0.117E+01 -.216E+02 0.184E+02
   -.188E+03 -.957E+02 0.836E+02   0.189E+03 0.118E+03 -.101E+03   -.805E+00 -.225E+02 0.177E+02
   0.190E+03 0.687E+02 -.107E+03   -.190E+03 -.914E+02 0.124E+03   -.507E+00 0.228E+02 -.172E+02
   0.204E+03 0.716E+02 0.106E+03   -.205E+03 -.918E+02 -.125E+03   0.135E+01 0.202E+02 0.192E+02
   -.222E+03 -.773E+02 -.128E+03   0.224E+03 0.988E+02 0.147E+03   -.227E+01 -.216E+02 -.199E+02
   -.406E+02 0.170E+03 0.296E+02   0.580E+02 -.170E+03 -.624E+01   -.174E+02 0.223E+00 -.234E+02
   0.942E+02 -.216E+03 0.832E+02   -.113E+03 0.218E+03 -.105E+03   0.191E+02 -.170E+01 0.214E+02
   -.138E+03 -.253E+03 0.549E+02   0.159E+03 0.256E+03 -.757E+02   -.204E+02 -.316E+01 0.209E+02
   -.398E+00 0.152E+03 0.371E+01   -.189E+02 -.153E+03 0.185E+02   0.194E+02 0.147E+01 -.223E+02
   0.854E+02 -.209E+03 -.823E+02   -.104E+03 0.210E+03 0.105E+03   0.184E+02 -.104E+01 -.224E+02
   0.251E+02 0.484E+02 0.326E+02   -.115E+02 -.421E+02 -.602E+02   -.137E+02 -.635E+01 0.277E+02
   0.261E+02 0.142E+03 -.330E+02   -.468E+02 -.144E+03 0.125E+02   0.208E+02 0.175E+01 0.205E+02
   -.133E+03 -.248E+03 -.559E+02   0.153E+03 0.251E+03 0.768E+02   -.209E+02 -.295E+01 -.209E+02
   -.679E+02 -.124E+03 0.232E+03   0.899E+02 0.142E+03 -.233E+03   -.221E+02 -.183E+02 0.997E+00
   0.940E+02 0.985E+02 -.190E+03   -.115E+03 -.117E+03 0.190E+03   0.213E+02 0.186E+02 -.925E+00
   0.637E+02 -.131E+03 -.225E+03   -.847E+02 0.151E+03 0.227E+03   0.210E+02 -.198E+02 -.239E+01
   -.957E+02 0.849E+02 0.195E+03   0.117E+03 -.103E+03 -.196E+03   -.215E+02 0.185E+02 0.112E+01
   -.945E+02 0.899E+02 -.188E+03   0.117E+03 -.108E+03 0.189E+03   -.223E+02 0.180E+02 -.640E+00
   0.791E+02 -.961E+02 0.193E+03   -.102E+03 0.113E+03 -.193E+03   0.231E+02 -.168E+02 -.511E+00
   0.851E+02 0.106E+03 0.206E+03   -.105E+03 -.125E+03 -.207E+03   0.204E+02 0.189E+02 0.118E+01
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 -----------------------------------------------------------------------------------------------
   -.159E+02 0.246E+01 -.463E+00   0.426E-13 -.455E-12 0.469E-12   0.160E+02 -.249E+01 0.481E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.59802     18.49570      6.95654        -0.001577     -0.002691     -0.002582
      6.97016     18.36657     18.69251        -0.000608     -0.007258      0.000449
     18.65123      6.86768     18.62549        -0.001863      0.001009      0.001423
     16.41206      0.05485      9.54147         0.000230      0.002182      0.002550
      2.61219      0.07773      9.56715        -0.000272      0.000819      0.000849
      9.55416      2.56491      0.06262        -0.000759      0.000779     -0.000878
      0.01103      9.42972     16.44818        -0.000218     -0.000421     -0.001485
      0.03789      9.48750      2.62971         0.001949     -0.003151     -0.000978
     -0.01346     16.29864      9.53850         0.000920      0.001120      0.003534
      0.04468      2.66208      9.57685        -0.000602      0.000753      0.000064
     16.40826      9.46438      0.02988         0.000454     -0.002058     -0.002951
      2.63537      9.50015      0.05526         0.000051     -0.000997     -0.001409
      9.53764      0.04348      2.62852        -0.004115      0.005633     -0.002513
      9.50839     18.79154     16.51499         0.000427      0.001027     -0.001380
      9.40563     15.70588      0.07980        -0.003316     -0.036411      0.012134
     16.88294     13.70823      5.17820        -0.000847     -0.001226      0.002956
      2.04634      5.05720     14.00666        -0.003353     -0.003222      0.003655
      1.96875      5.00550      5.03388         0.000495      0.000373      0.000516
     16.91190     13.75592     13.85211         0.001859      0.004714      0.003883
      2.10907     13.62940     13.73865        -0.001765      0.003042      0.001005
     17.06093      5.03307      5.05679         0.001426     -0.002945     -0.002407
     16.85427      5.12517     13.86282        -0.002237      0.000938     -0.001551
      2.02447     13.79104      5.17026        -0.002842      0.003067     -0.003175
      5.13341     16.70716     13.71093        -0.000450     -0.000482     -0.000832
     13.95047      2.03869      5.13418         0.000692     -0.000975     -0.003121
      5.02329      1.95583      5.04484        -0.000202      0.001475      0.000986
     13.83957     16.78820     13.84378         0.003606      0.003453      0.005628
     13.75749      2.12254     13.78174         0.001089     -0.000699      0.001999
      5.06274     16.85614      5.25843        -0.002861      0.002313     -0.002002
     13.80939     16.74053      5.24834         0.000289      0.000508      0.001115
      5.07754      1.99003     13.99856        -0.003247     -0.001949      0.001191
     13.77495      5.11518     16.88916        -0.000572      0.000327     -0.001013
      5.11061     13.86127      2.15573        -0.002967      0.003836     -0.002680
      5.01325      4.98892      1.97653         0.000656      0.000925      0.001514
     13.84551     13.72393     16.88700         0.003461      0.003164      0.002580
     13.74948     13.67872      2.21262         0.002293      0.000405     -0.002268
      5.05528      4.99040     17.10131        -0.001832     -0.003036      0.001392
      5.12810     13.71360     16.81932         0.000683     -0.000245     -0.002081
     13.96090      5.05350      2.05301         0.001560     -0.001725     -0.001844
      9.86197     13.43693      1.24894         0.006336     -0.006028     -0.025783
     15.97080     14.13809      4.76602        -0.002349     -0.000662      0.001648
      2.93092      4.60527     14.45388        -0.004434     -0.002889      0.002748
      2.85268      4.55348      4.58535        -0.001284      0.000983      0.000785
     16.00934     14.18376     14.28753         0.002238      0.003767      0.002603
      3.00078     14.07770     14.17547        -0.002007      0.001364      0.000150
     16.15223      4.60458      4.63548         0.002906     -0.002026     -0.002009
     15.94677      4.69593     14.28564        -0.000176      0.000876     -0.001234
      2.92855     14.23675      4.75694        -0.004344      0.002840     -0.002809
      4.70423     15.81169     14.15828        -0.000207      0.000153     -0.000079
     14.40284      2.91944      4.67942         0.001407     -0.002109     -0.002805
      4.57072      2.83737      4.59177         0.000365      0.001038      0.001380
     14.28243     15.89294     14.27826         0.004935      0.004224      0.007986
     14.20423      3.00538     14.23788         0.000359     -0.000548      0.000946
      4.64047     15.95810      4.80929        -0.003293      0.002966     -0.002559
     14.24374     15.84492      4.80627        -0.000971      0.002203     -0.000248
      4.63655      2.87890     14.44866        -0.002903     -0.003169      0.001664
     14.21567      4.69143     15.98760        -0.000695     -0.000097     -0.000174
      4.66298     14.27518      3.05883        -0.002930      0.003284     -0.005196
      4.56526      4.54496      2.86486         0.000496      0.000975      0.000254
     14.28889     14.16293     15.99442         0.003170      0.005063      0.001905
     14.20826     14.11882      3.09718        -0.000722     -0.000937     -0.003438
      4.62416      4.56838     16.19408        -0.002274     -0.002735      0.002431
      4.69656     14.12536     15.90787         0.000911      0.000103     -0.000896
     14.40943      4.61635      2.94442         0.001473     -0.001686     -0.002633
     16.03224     15.91104      6.50403        -0.002293     -0.001138      0.003012
      2.91408      2.90146     12.65564        -0.003330     -0.002049      0.004329
      2.83701      2.84207      6.37778         0.000695      0.001980     -0.000137
     16.05160     15.95363     12.54958         0.001662      0.002584      0.006054
      2.95693     15.83889     12.42373        -0.001092      0.000864      0.002940
     16.20688      2.85856      6.38822         0.000486     -0.001487     -0.003769
     15.98857      2.97882     12.50427        -0.001249      0.000613      0.001586
      2.82572     16.03713      6.46825        -0.002008      0.001457     -0.002930
      6.41214     15.90222     15.94973         0.001628     -0.001629     -0.003185
     12.60862      2.91589      2.95824         0.002434     -0.001868     -0.002857
      6.34738      2.82419      2.84806        -0.000226      0.001089      0.002128
     12.54090     15.90448     16.04283        -0.002150     -0.003386     -0.001939
     12.45271      2.95547     16.00578         0.001809     -0.000921     -0.000186
      6.32763     16.11190      3.01790        -0.001355      0.002082     -0.003120
     12.45891     15.87871      3.10253        -0.000213     -0.002329     -0.000218
      6.35208      2.79580     16.24816        -0.002575     -0.001670      0.000222
     16.00826      6.40482     16.07901        -0.002121     -0.000372     -0.002236
      2.92803     12.50305      2.98531        -0.002858      0.004188     -0.003585
      2.82998      6.31743      2.84205         0.000925     -0.000565      0.000927
     16.06473     12.44011     16.05865         0.002199      0.005007      0.000838
     15.99155     12.39325      3.00641        -0.000194      0.000271     -0.000129
      2.85690      6.30691     16.25460        -0.002479     -0.004272      0.002211
      2.95339     12.37016     15.98130        -0.000639      0.002636     -0.001356
     16.21140      6.31880      2.85078         0.000807     -0.003138     -0.001109
     15.40213     15.27968      5.34813         0.000565      0.000115      0.005982
      3.50752      3.47173     13.86520        -0.004001     -0.003180      0.002340
      3.42739      3.41361      5.16491        -0.000062      0.000918      0.001260
     15.43015     15.33023     13.71351         0.002342      0.000283      0.004525
      3.56971     15.21976     13.59212        -0.002152      0.000631     -0.000278
     15.56950      3.47417      5.22386         0.001770     -0.002380     -0.002594
     15.36189      3.57098     13.68590        -0.000365     -0.000001      0.000179
      3.48465     15.37940      5.34536        -0.004285      0.003645     -0.001587
      5.26447     15.26497     15.31623         0.000577      0.000048     -0.001282
     13.81833      3.49375      3.54110         0.000734     -0.002130     -0.003355
      5.14160      3.40451      3.44202         0.001227      0.000780      0.000880
     13.71179     15.31065     15.42109         0.005000      0.003963      0.006072
     13.63172      3.56281     15.39093        -0.000320     -0.000728      0.000535
      5.21499     15.41696      3.65490        -0.003267      0.003746     -0.003615
     13.64578     15.26383      3.68049         0.000997      0.000040     -0.002996
      5.19355      3.42612     15.61310        -0.002011     -0.003136      0.001843
     15.37238      5.25489     15.43559        -0.000989      0.000009     -0.001082
      3.52441     13.67848      3.61590        -0.003643      0.003344     -0.004011
      3.42225      5.11896      3.43609        -0.000078      0.000620      0.000197
     15.43868     13.60275     15.43218         0.002275      0.004695      0.000209
     15.37256     13.55848      3.63606         0.000452     -0.003021     -0.001192
      3.48711      5.15019     15.61863        -0.003521     -0.002832      0.002867
      3.56480     13.53173     15.33732        -0.001357      0.000911     -0.001263
     15.57483      5.16846      3.48986         0.001732     -0.001953     -0.002520
     16.45352     17.30333      8.05364        -0.002075     -0.002997      0.002172
      2.55129      1.61952     11.00864        -0.002350     -0.001587      0.001013
      2.50552      1.58810      8.05757         0.000324      0.000720      0.001103
     16.44697     17.30895     10.97095         0.001139      0.003097      0.003459
      2.55701     17.23894     10.88531        -0.001049      0.002034      0.000265
     16.71004      1.46503      7.91360         0.000450     -0.002428     -0.001816
     16.39051      1.68708     10.87318        -0.000692     -0.001085     -0.001863
      2.44434     17.42697      8.02394        -0.001502      0.000688     -0.000221
      7.89413     16.33512     17.39995         0.000973     -0.000238     -0.005607
     10.98146      2.57520      1.64537         0.002055     -0.002498     -0.002528
      8.02251      2.53679      1.57814         0.000288     -0.000651      0.000710
     10.94733     16.21865     17.39992         0.013808      0.011633      0.010657
     10.88974      2.57599     17.38715        -0.001397     -0.002344      0.002978
      7.60334     16.87170      1.49931        -0.001895      0.000887     -0.000548
     10.80315     16.23887      1.83846         0.007421     -0.004504     -0.001187
      7.98311      2.46832     17.56530         0.000216     -0.000843      0.000163
     17.41368      7.93487     16.53426        -0.000607      0.002327     -0.002411
      1.59940     10.90514      2.57466        -0.001950      0.002308     -0.001901
      1.54440      7.97231      2.51090        -0.000411     -0.000404     -0.000812
     17.41320     10.85796     16.46742         0.001772      0.002866      0.000972
     17.37025     10.83790      2.59026        -0.000451      0.001787      0.000543
      1.43717      7.80901     16.75707        -0.002127     -0.000996      0.001302
      1.63936     10.76305     16.40591        -0.000353      0.000685     -0.001812
     17.53070      7.94352      2.50400        -0.000580      0.000271      0.000291
     17.41080     16.36297     10.97861         0.001171      0.003753      0.003807
      1.56042      2.54973      8.05040        -0.000526      0.001043      0.001169
      1.60819      2.58489     11.01540        -0.003723     -0.001376      0.001323
     17.39215     16.32633      8.07983        -0.003271     -0.002590      0.002338
     17.52734      2.53716      8.02077         0.000269     -0.001556     -0.001064
      1.63517     16.25370     10.82419        -0.002639      0.002696      0.001343
      1.36377     16.62663      7.89299        -0.001414     -0.000496      0.000496
     17.36800      2.61811     10.93295         0.000624      0.000812     -0.001973
     16.70801      7.82844      1.43831        -0.000212      0.000582     -0.000229
      2.55957     10.83719     17.39122         0.000035      0.001151     -0.001506
      2.51343      7.94146     17.56508        -0.000629     -0.000419      0.000611
     16.38245     10.79556      1.66978        -0.000092      0.002254      0.000140
      2.55983     10.91953      1.62644        -0.001901      0.002493     -0.002661
     16.41805      7.97343     17.45419         0.000125      0.000457      0.000363
     16.47068     10.88085     17.43387         0.001592      0.002686      0.000763
      2.49902      7.97489      1.55910         0.000632      0.000198     -0.000488
      7.96937     17.40561      2.68305        -0.002137     -0.000748     -0.003747
     10.84671      1.63379     16.41622        -0.001020     -0.004791      0.001786
      7.86869      1.39394     16.75284         0.000959     -0.001713     -0.001178
     10.90983     17.26615      2.69934         0.005551     -0.002630      0.004633
     10.94320     17.22315     16.48914        -0.003389     -0.006642     -0.004632
      8.00680      1.55070      2.49666         0.000423      0.000946      0.002117
     10.95924      1.63297      2.61302         0.002959     -0.001908     -0.003627
      8.00628     17.23575     16.39161         0.002393     -0.002609     -0.004841
     15.59668     17.06247      7.07077        -0.000739     -0.001850      0.003143
      3.37783      1.79818     12.02546        -0.002035     -0.002540      0.002955
      3.31183      1.74781      7.01786         0.000904      0.001079      0.000943
     15.58675     17.07243     11.94529         0.001376      0.003303      0.005433
      3.39307     16.99827     11.87650         0.000352      0.002033      0.001334
     15.87678      1.64796      6.88903         0.000633     -0.002715     -0.003357
     15.51927      1.89382     11.84748        -0.003501     -0.001925      0.001226
      3.36539     17.08128      7.14897        -0.002609      0.002098     -0.002151
      6.90482     15.49828     17.14262         0.004028      0.000245     -0.005984
     12.00507      3.38785      1.84240         0.000758     -0.002119     -0.004047
      6.99116      3.34365      1.77482         0.000239      0.000254     -0.000277
     11.93219     15.38883     17.14085        -0.000674      0.002719     -0.002943
     11.88324      3.41007     17.14820         0.002766      0.003289      0.003343
      6.56604     16.05488      1.69211         0.002370      0.004175     -0.002651
     11.75823     15.35690      2.07009        -0.001231      0.002748      0.003625
      7.04963      3.35222     17.27089        -0.002121     -0.000237      0.001426
     17.17578      6.95638     15.66923        -0.001711      0.001370     -0.005205
      1.81016     11.88669      3.43444        -0.002511      0.003199     -0.003104
      1.72847      6.94122      3.32225        -0.000423     -0.000309     -0.000020
     17.17855     11.82570     15.59705         0.002110      0.003887      0.001705
     17.14475     11.82784      3.43459        -0.000585      0.000154     -0.000161
      1.63409      6.78150     15.92947        -0.003971     -0.003780      0.002276
      1.86644     11.71485     15.51433        -0.000817      0.001615     -0.001688
     17.24215      7.01434      3.39422         0.000480     -0.001704     -0.000479
     17.18307     15.50533     11.95725         0.001852      0.003689      0.005236
      1.74519      3.34337      7.00458        -0.000594      0.001727      0.000944
      1.81614      3.39778     12.03817        -0.004818     -0.001256      0.003966
     17.14856     15.45028      7.11707        -0.003440     -0.001479      0.003096
     17.23390      3.41546      7.08077         0.000388     -0.001035     -0.002309
      1.86594     15.36834     11.77971        -0.003942      0.001383      0.002740
      1.58520     15.74727      6.91329        -0.002039      0.000851     -0.000309
     17.13497      3.43516     11.94481         0.000774      0.003349      0.001487
     15.87440      6.80664      1.63640         0.000738     -0.001449     -0.001771
      3.39030     11.83411     17.14515        -0.001287      0.001697     -0.001274
      3.40746      7.01698     17.27227        -0.000868     -0.002735      0.001304
     15.51040     11.76169      1.91093         0.001786      0.000455      0.000406
      3.40098     11.91178      1.86366        -0.003867      0.003416     -0.003298
     15.53434      7.02388     17.18871        -0.001835     -0.001672      0.000833
     15.61764     11.86197     17.19811         0.002829      0.003470      0.000905
      3.31197      6.94446      1.74322         0.001460      0.000434      0.000535
      7.18992     16.95003      3.64710         0.000081     -0.000755     -0.002924
     11.81659      1.85432     15.54328         0.003020     -0.005522     -0.003483
      6.84386      1.58056     15.92039        -0.001001     -0.002986     -0.001697
     11.94074     17.06319      3.50407         0.003410      0.003458     -0.009895
     11.93224     17.04425     15.63229         0.005605      0.003039      0.009718
      6.96326      1.70711      3.29985         0.001246      0.000849      0.003398
     11.96826      1.82858      3.44515         0.001842     -0.003479     -0.003490
      7.08092     16.98278     15.47571         0.000448     -0.000448     -0.002803
      0.01295      0.06652      9.65004        -0.001579      0.000492     -0.000978
      9.67571      0.06237      0.05742        -0.003144      0.001032     -0.003045
      0.02147      9.55836      0.03285        -0.000607     -0.001398     -0.001237
      9.09719     13.66273      0.67945         0.042539     -0.002092      0.023218
 -----------------------------------------------------------------------------------
    total drift:                                0.025007     -0.032255      0.018504


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1586.36222622 eV

  energy  without entropy=    -1586.35783802  energy(sigma->0) =    -1586.36003212
 


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


    POTLOK:  cpu time    0.7196: real time    0.7344


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


 stress matrix after NEB project (eV)
      0.60104      0.03719      0.79962
      0.03719     -1.00906      0.01303
      0.79962      0.01303      1.16953
  FORCES: max atom, RMS     0.048508    0.006376
  FORCE total and by dimension    0.092835    0.042539
  Stress total and by dimension    2.007277    1.169534
 writing wavefunctions
     LOOP+:  cpu time  171.8832: real time  172.3121
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.989
  2        0.033   5.970   0.000   6.004
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.340
  5        0.143   0.150   0.053   0.347
  6        0.141   0.149   0.053   0.343
  7        0.142   0.146   0.052   0.340
  8        0.143   0.149   0.053   0.346
  9        0.144   0.150   0.054   0.348
 10        0.141   0.145   0.051   0.337
 11        0.141   0.145   0.051   0.338
 12        0.142   0.147   0.052   0.341
 13        0.142   0.148   0.052   0.343
 14        0.140   0.144   0.051   0.334
 15        0.330   0.269   9.623  10.222
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.636   0.048   0.000   0.684
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.638   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.636   0.048   0.000   0.684
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.637   0.048   0.000   0.685
 40        0.619   0.116   0.000   0.735
 41        0.869   1.767   0.000   2.636
 42        0.870   1.770   0.000   2.640
 43        0.869   1.770   0.000   2.640
 44        0.871   1.758   0.000   2.628
 45        0.870   1.766   0.000   2.636
 46        0.870   1.771   0.000   2.640
 47        0.870   1.769   0.000   2.638
 48        0.869   1.769   0.000   2.638
 49        0.871   1.775   0.000   2.646
 50        0.869   1.768   0.000   2.638
 51        0.868   1.768   0.000   2.637
 52        0.870   1.772   0.000   2.642
 53        0.869   1.768   0.000   2.637
 54        0.872   1.773   0.000   2.644
 55        0.871   1.773   0.000   2.644
 56        0.869   1.769   0.000   2.638
 57        0.870   1.769   0.000   2.639
 58        0.870   1.769   0.000   2.639
 59        0.870   1.771   0.000   2.640
 60        0.871   1.769   0.000   2.639
 61        0.870   1.770   0.000   2.639
 62        0.870   1.770   0.000   2.639
 63        0.870   1.769   0.000   2.640
 64        0.870   1.770   0.000   2.640
 65        0.876   1.768   0.000   2.644
 66        0.873   1.773   0.000   2.646
 67        0.873   1.769   0.000   2.642
 68        0.874   1.774   0.000   2.648
 69        0.875   1.775   0.000   2.650
 70        0.875   1.767   0.000   2.642
 71        0.873   1.772   0.000   2.645
 72        0.876   1.770   0.000   2.646
 73        0.876   1.772   0.000   2.648
 74        0.873   1.776   0.000   2.649
 75        0.873   1.771   0.000   2.644
 76        0.875   1.772   0.000   2.647
 77        0.873   1.772   0.000   2.646
 78        0.876   1.775   0.000   2.651
 79        0.874   1.777   0.000   2.652
 80        0.874   1.769   0.000   2.643
 81        0.875   1.765   0.000   2.640
 82        0.874   1.773   0.000   2.647
 83        0.874   1.771   0.000   2.645
 84        0.874   1.773   0.000   2.647
 85        0.874   1.773   0.000   2.646
 86        0.875   1.768   0.000   2.642
 87        0.874   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.862   1.791   0.000   2.653
 90        0.862   1.783   0.000   2.645
 91        0.861   1.783   0.000   2.643
 92        0.863   1.784   0.000   2.647
 93        0.863   1.788   0.000   2.651
 94        0.861   1.786   0.000   2.647
 95        0.862   1.783   0.000   2.644
 96        0.862   1.792   0.000   2.655
 97        0.863   1.788   0.000   2.651
 98        0.862   1.781   0.000   2.644
 99        0.862   1.781   0.000   2.642
100        0.864   1.779   0.000   2.643
101        0.862   1.780   0.000   2.642
102        0.864   1.788   0.000   2.652
103        0.864   1.784   0.000   2.648
104        0.861   1.783   0.000   2.645
105        0.861   1.788   0.000   2.649
106        0.862   1.784   0.000   2.646
107        0.862   1.785   0.000   2.647
108        0.863   1.785   0.000   2.648
109        0.862   1.783   0.000   2.645
110        0.861   1.787   0.000   2.649
111        0.862   1.785   0.000   2.648
112        0.862   1.788   0.000   2.650
113        1.266   2.576   0.000   3.842
114        1.264   2.583   0.000   3.847
115        1.266   2.579   0.000   3.844
116        1.264   2.582   0.000   3.846
117        1.265   2.583   0.000   3.848
118        1.265   2.575   0.000   3.840
119        1.263   2.583   0.000   3.846
120        1.269   2.580   0.000   3.849
121        1.267   2.559   0.000   3.826
122        1.265   2.578   0.000   3.842
123        1.266   2.575   0.000   3.842
124        1.267   2.549   0.000   3.816
125        1.265   2.576   0.000   3.841
126        1.272   2.551   0.000   3.823
127        1.265   2.558   0.000   3.823
128        1.269   2.574   0.000   3.843
129        1.266   2.576   0.000   3.841
130        1.264   2.585   0.000   3.848
131        1.266   2.579   0.000   3.845
132        1.263   2.582   0.000   3.846
133        1.264   2.581   0.000   3.846
134        1.265   2.575   0.000   3.839
135        1.262   2.585   0.000   3.847
136        1.268   2.578   0.000   3.846
137        1.264   2.584   0.000   3.848
138        1.265   2.576   0.000   3.841
139        1.263   2.581   0.000   3.844
140        1.267   2.579   0.000   3.846
141        1.268   2.574   0.000   3.842
142        1.263   2.587   0.000   3.850
143        1.265   2.577   0.000   3.842
144        1.264   2.579   0.000   3.842
145        1.265   2.574   0.000   3.839
146        1.264   2.582   0.000   3.846
147        1.268   2.575   0.000   3.843
148        1.262   2.582   0.000   3.844
149        1.263   2.582   0.000   3.846
150        1.266   2.574   0.000   3.841
151        1.264   2.582   0.000   3.846
152        1.266   2.578   0.000   3.844
153        1.268   2.577   0.000   3.845
154        1.263   2.576   0.000   3.839
155        1.265   2.570   0.000   3.835
156        1.265   2.580   0.000   3.846
157        1.266   2.572   0.000   3.838
158        1.267   2.575   0.000   3.842
159        1.265   2.578   0.000   3.842
160        1.267   2.568   0.000   3.835
161        1.280   2.561   0.000   3.841
162        1.279   2.566   0.000   3.845
163        1.279   2.565   0.000   3.844
164        1.279   2.566   0.000   3.845
165        1.280   2.569   0.000   3.848
166        1.279   2.561   0.000   3.840
167        1.279   2.565   0.000   3.844
168        1.281   2.566   0.000   3.847
169        1.283   2.566   0.000   3.849
170        1.278   2.567   0.000   3.845
171        1.279   2.565   0.000   3.843
172        1.281   2.568   0.000   3.849
173        1.279   2.568   0.000   3.847
174        1.281   2.562   0.000   3.842
175        1.278   2.573   0.000   3.851
176        1.280   2.565   0.000   3.845
177        1.280   2.560   0.000   3.840
178        1.279   2.567   0.000   3.846
179        1.279   2.566   0.000   3.844
180        1.279   2.565   0.000   3.844
181        1.279   2.567   0.000   3.846
182        1.279   2.560   0.000   3.839
183        1.278   2.565   0.000   3.844
184        1.280   2.565   0.000   3.845
185        1.279   2.566   0.000   3.845
186        1.278   2.564   0.000   3.842
187        1.278   2.565   0.000   3.844
188        1.280   2.562   0.000   3.843
189        1.280   2.563   0.000   3.843
190        1.279   2.566   0.000   3.845
191        1.279   2.561   0.000   3.840
192        1.279   2.566   0.000   3.845
193        1.279   2.560   0.000   3.839
194        1.279   2.566   0.000   3.846
195        1.281   2.563   0.000   3.844
196        1.279   2.564   0.000   3.843
197        1.279   2.565   0.000   3.844
198        1.280   2.560   0.000   3.841
199        1.279   2.566   0.000   3.845
200        1.279   2.565   0.000   3.843
201        1.280   2.561   0.000   3.840
202        1.278   2.564   0.000   3.842
203        1.278   2.560   0.000   3.839
204        1.279   2.563   0.000   3.843
205        1.279   2.562   0.000   3.842
206        1.278   2.566   0.000   3.844
207        1.279   2.566   0.000   3.845
208        1.279   2.557   0.000   3.837
209        1.591   3.626   0.000   5.217
210        1.591   3.617   0.000   5.209
211        1.591   3.626   0.000   5.216
212        1.578   3.399   0.000   4.977
------------------------------------------------
tot      208.926 409.901  10.197 629.025
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.000  -0.000
  2       -0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7       -0.000  -0.000  -0.000  -0.000
  8       -0.000  -0.000  -0.000  -0.000
  9       -0.000  -0.000  -0.000  -0.000
 10       -0.000  -0.000  -0.000  -0.000
 11       -0.000  -0.000  -0.000  -0.000
 12       -0.000  -0.000  -0.000  -0.000
 13       -0.000  -0.000  -0.000  -0.000
 14       -0.000  -0.000  -0.000  -0.000
 15       -0.003  -0.002   0.007   0.002
 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       -0.001   0.001   0.000  -0.001
 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       -0.005   0.004   0.000  -0.001
 41        0.001   0.014   0.000   0.014
 42        0.000   0.002   0.000   0.002
 43        0.000   0.003   0.000   0.004
 44        0.002   0.039   0.000   0.042
 45        0.001   0.013   0.000   0.014
 46        0.000   0.003   0.000   0.003
 47        0.001   0.010   0.000   0.010
 48        0.000   0.007   0.000   0.007
 49       -0.000   0.000   0.000   0.000
 50        0.000   0.001   0.000   0.001
 51        0.000   0.001   0.000   0.001
 52        0.000   0.007   0.000   0.007
 53        0.000   0.001   0.000   0.001
 54        0.000   0.004   0.000   0.004
 55        0.000   0.006   0.000   0.006
 56       -0.000   0.000   0.000   0.000
 57        0.000   0.005   0.000   0.005
 58       -0.000   0.000   0.000   0.000
 59        0.000   0.001   0.000   0.001
 60        0.001   0.013   0.000   0.014
 61        0.000   0.002   0.000   0.002
 62        0.000   0.001   0.000   0.001
 63        0.000   0.007   0.000   0.007
 64        0.000   0.001   0.000   0.001
 65        0.000   0.000   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.002   0.000   0.003
 69        0.000   0.001   0.000   0.001
 70        0.000   0.000   0.000   0.000
 71        0.000   0.001   0.000   0.001
 72        0.000   0.000   0.000   0.000
 73        0.000   0.003   0.000   0.003
 74        0.000   0.001   0.000   0.001
 75        0.000   0.001   0.000   0.001
 76        0.001   0.011   0.000   0.012
 77        0.000   0.003   0.000   0.003
 78        0.000   0.002   0.000   0.002
 79        0.000   0.005   0.000   0.005
 80        0.000   0.001   0.000   0.001
 81        0.000   0.000   0.000   0.000
 82        0.000   0.001   0.000   0.001
 83        0.000   0.000   0.000   0.000
 84        0.000   0.002   0.000   0.002
 85        0.000   0.001   0.000   0.001
 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  -0.002   0.000  -0.002
 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  -0.001
 93        0.000   0.002   0.000   0.002
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000   0.001   0.000   0.000
 96       -0.000  -0.001   0.000  -0.001
 97        0.000   0.005   0.000   0.006
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.001   0.016   0.000   0.017
101        0.000   0.004   0.000   0.004
102        0.000   0.002   0.000   0.003
103        0.000   0.005   0.000   0.006
104        0.000   0.001   0.000   0.001
105       -0.000  -0.001   0.000  -0.001
106       -0.000   0.001   0.000   0.001
107       -0.000  -0.000   0.000  -0.000
108       -0.001  -0.004   0.000  -0.004
109       -0.000   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.002   0.000  -0.002
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.001   0.000   0.001
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.003   0.000   0.003
117        0.000   0.002   0.000   0.002
118        0.000   0.000   0.000   0.000
119        0.000   0.001   0.000   0.001
120        0.000   0.000   0.000   0.000
121        0.000   0.003   0.000   0.003
122        0.000   0.001   0.000   0.001
123        0.000   0.001   0.000   0.001
124        0.001   0.014   0.000   0.015
125        0.000   0.002   0.000   0.002
126       -0.000   0.001   0.000   0.001
127        0.001   0.009   0.000   0.009
128        0.000   0.001   0.000   0.001
129        0.000   0.000   0.000   0.000
130        0.000   0.001   0.000   0.001
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.000
137        0.000   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.001   0.000   0.001
149        0.000   0.001   0.000   0.001
150        0.000   0.000   0.000   0.000
151        0.000   0.002   0.000   0.002
152        0.000   0.000   0.000   0.000
153        0.000   0.002   0.000   0.002
154        0.000   0.003   0.000   0.003
155        0.000   0.001   0.000   0.001
156        0.000   0.004   0.000   0.004
157        0.000   0.012   0.000   0.013
158        0.000   0.001   0.000   0.001
159        0.000   0.001   0.000   0.001
160        0.000   0.004   0.000   0.004
161       -0.000  -0.000   0.000  -0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164        0.000   0.001   0.000   0.001
165        0.000   0.001   0.000   0.001
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   0.003   0.000   0.003
170        0.000   0.001   0.000   0.001
171        0.000   0.001   0.000   0.001
172        0.000   0.008   0.000   0.008
173        0.000   0.002   0.000   0.002
174        0.000   0.005   0.000   0.005
175        0.000   0.001   0.000   0.001
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000   0.001   0.000   0.001
179        0.000   0.000   0.000   0.000
180        0.000   0.001   0.000   0.001
181        0.000   0.001   0.000   0.001
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   0.002   0.000   0.002
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   0.001   0.000   0.002
191       -0.000  -0.000   0.000  -0.000
192        0.000   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.002   0.000   0.002
203        0.000   0.000   0.000   0.000
204        0.000   0.006   0.000   0.006
205        0.000   0.010   0.000   0.010
206        0.000   0.001   0.000   0.001
207        0.000   0.001   0.000   0.001
208        0.000   0.002   0.000   0.002
209       -0.000  -0.000   0.000  -0.000
210       -0.000   0.000   0.000   0.000
211       -0.000  -0.000   0.000  -0.000
212        0.004   0.307   0.000   0.312
------------------------------------------------
tot        0.004   0.650   0.007   0.661
 

 total amount of memory used by VASP on root node   190325. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41441. kBytes
   fftplans  :      14502. kBytes
   grid      :      55413. kBytes
   one-center:        342. kBytes
   wavefun   :      48627. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      293.649
                            User time (sec):      290.578
                          System time (sec):        3.071
                         Elapsed time (sec):      296.177
  
                   Maximum memory used (kb):      449220.
                   Average memory used (kb):           0.
  
                          Minor page faults:       169382
                          Major page faults:            8
                 Voluntary context switches:        10229
