 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  05:54:49
 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 Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  3       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  6       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  7       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  8       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Na Mg Fe  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.992  0.987  0.304-
   2  0.303  0.994  0.992-
   3  0.992  0.304  0.992-
   4  0.864  0.999  0.504- 120 2.11 123 2.12 117 2.16 122 2.17 213 2.58  10 3.63   9 3.64
   5  0.137  0.999  0.504- 121 2.12 118 2.12 124 2.15 119 2.16 213 2.57  10 3.63   9 3.63
   6  0.502  0.138  0.002- 129 2.12 126 2.12 132 2.15 127 2.16 214 2.54  13 3.59  14 3.59
   7  0.001  0.505  0.866- 136 2.11 139 2.12 133 2.16 138 2.17 215 2.57  12 3.63  11 3.63
   8  0.001  0.504  0.138- 137 2.12 134 2.12 140 2.16 135 2.16 215 2.56  12 3.63  11 3.63
   9  0.001  0.864  0.505- 141 2.14 146 2.15 144 2.20 147 2.21 213 2.55   5 3.63   4 3.64
  10  0.001  0.134  0.504- 148 2.11 143 2.12 145 2.14 142 2.15 213 2.57   5 3.63   4 3.63
  11  0.865  0.503  0.002- 155 2.11 152 2.12 154 2.16 149 2.17 215 2.57   8 3.63   7 3.63
  12  0.136  0.502  0.002- 150 2.11 153 2.12 151 2.15 156 2.16 215 2.56   8 3.63   7 3.63
  13  0.503  0.002  0.134- 163 2.12 160 2.12 157 2.15 162 2.16 214 2.49   6 3.59
  14  0.504  0.002  0.870- 158 2.11 161 2.11 164 2.15 159 2.16 214 2.50   6 3.59
  15  0.504  0.856  0.001- 216 1.62 128 2.00 131 2.01 125 2.05 130 2.08 214 2.81
  16  0.891  0.734  0.269-  44 1.09
  17  0.106  0.268  0.734-  45 1.09
  18  0.102  0.264  0.266-  46 1.09
  19  0.889  0.732  0.733-  47 1.09
  20  0.112  0.733  0.735-  48 1.09
  21  0.899  0.265  0.267-  49 1.09
  22  0.894  0.270  0.732-  50 1.09
  23  0.109  0.736  0.266-  51 1.09
  24  0.273  0.895  0.738-  52 1.09
  25  0.735  0.106  0.268-  53 1.09
  26  0.264  0.103  0.265-  54 1.09
  27  0.730  0.895  0.737-  55 1.09
  28  0.731  0.110  0.732-  56 1.09
  29  0.269  0.899  0.262-  57 1.09
  30  0.731  0.897  0.265-  58 1.09
  31  0.268  0.107  0.735-  59 1.09
  32  0.733  0.271  0.894-  60 1.09
  33  0.270  0.733  0.105-  61 1.09
  34  0.264  0.265  0.105-  62 1.09
  35  0.731  0.733  0.898-  63 1.09
  36  0.732  0.733  0.106-  64 1.09
  37  0.266  0.267  0.897-  65 1.09
  38  0.273  0.731  0.897-  66 1.09
  39  0.735  0.268  0.108-  67 1.09
  40  0.418  0.675  0.014- 116 1.10
  41  0.403  0.585  0.990- 116 1.10
  42  0.329  0.641  0.009- 116 1.10
  43  0.387  0.613  0.079- 116 1.10
  44  0.844  0.758  0.245-  16 1.09 112 1.40  92 1.40
  45  0.153  0.244  0.758-  17 1.09 113 1.40  93 1.40
  46  0.149  0.240  0.242-  18 1.09 110 1.40  94 1.40
  47  0.843  0.756  0.758-  19 1.09 111 1.40  95 1.40
  48  0.159  0.756  0.759-  20 1.09 114 1.40  96 1.40
  49  0.851  0.242  0.244-  21 1.09 115 1.40  97 1.40
  50  0.846  0.247  0.756-  22 1.09  98 1.40 108 1.40
  51  0.156  0.760  0.242-  23 1.09 109 1.40  99 1.40
  52  0.249  0.847  0.760-  24 1.09  96 1.41 100 1.41
  53  0.759  0.153  0.245-  25 1.09 101 1.40  97 1.40
  54  0.240  0.150  0.242-  26 1.09 102 1.40  94 1.40
  55  0.753  0.847  0.760-  27 1.09  95 1.40 103 1.41
  56  0.755  0.157  0.756-  28 1.09  98 1.40 104 1.40
  57  0.245  0.852  0.240-  29 1.09  99 1.41 105 1.41
  58  0.755  0.849  0.242-  30 1.09  92 1.41 106 1.41
  59  0.244  0.154  0.759-  31 1.09  93 1.40 107 1.40
  60  0.756  0.248  0.847-  32 1.09 104 1.40 108 1.40
  61  0.246  0.758  0.151-  33 1.09 105 1.40 109 1.40
  62  0.240  0.241  0.151-  34 1.09 102 1.40 110 1.40
  63  0.754  0.756  0.850-  35 1.09 111 1.40 103 1.40
  64  0.755  0.757  0.153-  36 1.09 112 1.40 106 1.40
  65  0.242  0.244  0.850-  37 1.09 107 1.40 113 1.40
  66  0.249  0.755  0.850-  38 1.09 114 1.40 100 1.40
  67  0.759  0.244  0.154-  39 1.09 101 1.40 115 1.40
  68  0.847  0.850  0.337- 165 1.36 192 1.36  92 1.47
  69  0.153  0.153  0.664- 191 1.35 166 1.35  93 1.46
  70  0.148  0.148  0.335- 190 1.35 167 1.35  94 1.46
  71  0.845  0.848  0.665- 168 1.35 189 1.36  95 1.47
  72  0.157  0.848  0.666- 169 1.35 194 1.36  96 1.47
  73  0.852  0.149  0.337- 193 1.35 170 1.35  97 1.46
  74  0.847  0.154  0.663- 196 1.35 171 1.35  98 1.46
  75  0.153  0.852  0.335- 172 1.35 195 1.36  99 1.47
  76  0.342  0.848  0.855- 212 1.36 173 1.36 100 1.47
  77  0.664  0.154  0.154- 211 1.35 174 1.35 101 1.46
  78  0.334  0.150  0.150- 175 1.35 210 1.35 102 1.46
  79  0.662  0.848  0.855- 209 1.35 176 1.36 103 1.47
  80  0.662  0.156  0.848- 206 1.35 177 1.35 104 1.46
  81  0.339  0.851  0.146- 205 1.35 178 1.36 105 1.47
  82  0.662  0.849  0.148- 208 1.35 179 1.35 106 1.47
  83  0.336  0.152  0.852- 180 1.35 207 1.35 107 1.46
  84  0.849  0.339  0.849- 181 1.36 202 1.36 108 1.46
  85  0.155  0.664  0.153- 201 1.35 182 1.35 109 1.46
  86  0.148  0.334  0.151- 183 1.35 204 1.35 110 1.46
  87  0.846  0.663  0.850- 203 1.35 184 1.35 111 1.46
  88  0.847  0.663  0.154- 200 1.35 185 1.35 112 1.46
  89  0.150  0.337  0.851- 186 1.35 199 1.35 113 1.46
  90  0.157  0.663  0.850- 198 1.35 187 1.35 114 1.46
  91  0.853  0.336  0.152- 188 1.35 197 1.35 115 1.46
  92  0.815  0.819  0.274-  44 1.40  58 1.41  68 1.47
  93  0.184  0.184  0.728-  59 1.40  45 1.40  69 1.46
  94  0.179  0.180  0.272-  54 1.40  46 1.40  70 1.46
  95  0.813  0.817  0.728-  47 1.40  55 1.40  71 1.47
  96  0.189  0.817  0.729-  48 1.40  52 1.41  72 1.47
  97  0.820  0.182  0.274-  53 1.40  49 1.40  73 1.46
  98  0.816  0.187  0.725-  56 1.40  50 1.40  74 1.46
  99  0.185  0.821  0.271-  51 1.40  57 1.41  75 1.47
 100  0.279  0.817  0.821-  66 1.40  52 1.41  76 1.47
 101  0.728  0.184  0.185-  53 1.40  67 1.40  77 1.46
 102  0.270  0.180  0.181-  54 1.40  62 1.40  78 1.46
 103  0.724  0.817  0.821-  63 1.40  55 1.41  79 1.47
 104  0.725  0.187  0.816-  60 1.40  56 1.40  80 1.46
 105  0.276  0.820  0.180-  61 1.40  57 1.41  81 1.47
 106  0.725  0.818  0.182-  64 1.40  58 1.41  82 1.47
 107  0.273  0.184  0.820-  59 1.40  65 1.40  83 1.46
 108  0.817  0.277  0.816-  60 1.40  50 1.40  84 1.46
 109  0.186  0.728  0.182-  51 1.40  61 1.40  85 1.46
 110  0.179  0.271  0.182-  46 1.40  62 1.40  86 1.46
 111  0.814  0.725  0.818-  47 1.40  63 1.40  87 1.46
 112  0.815  0.727  0.184-  44 1.40  64 1.40  88 1.46
 113  0.182  0.274  0.819-  45 1.40  65 1.40  89 1.46
 114  0.189  0.725  0.819-  48 1.40  66 1.40  90 1.46
 115  0.821  0.273  0.184-  67 1.40  49 1.40  91 1.46
 116  0.384  0.628  0.023-  40 1.10  43 1.10  42 1.10  41 1.10
 117  0.867  0.918  0.425- 165 1.33 144 1.35   4 2.16
 118  0.135  0.083  0.578- 166 1.32 143 1.35   5 2.12
 119  0.131  0.079  0.422- 167 1.33 142 1.35   5 2.16
 120  0.867  0.917  0.580- 168 1.32 141 1.35   4 2.11
 121  0.136  0.917  0.579- 169 1.32 146 1.35   5 2.12
 122  0.871  0.079  0.422- 170 1.33 145 1.35   4 2.17
 123  0.866  0.084  0.578- 171 1.32 148 1.35   4 2.12
 124  0.134  0.918  0.424- 172 1.33 147 1.35   5 2.15
 125  0.429  0.865  0.924- 173 1.32 164 1.35  15 2.05
 126  0.577  0.137  0.086- 174 1.32 163 1.35   6 2.12
 127  0.421  0.133  0.082- 175 1.33 162 1.35   6 2.16
 128  0.577  0.866  0.926- 176 1.32 161 1.35  15 2.00
 129  0.577  0.137  0.919- 177 1.32 158 1.35   6 2.12
 130  0.427  0.867  0.079- 178 1.32 157 1.35  15 2.08
 131  0.577  0.866  0.078- 179 1.32 160 1.35  15 2.01
 132  0.423  0.134  0.921- 180 1.33 159 1.35   6 2.15
 133  0.919  0.425  0.869- 181 1.33 154 1.35   7 2.16
 134  0.085  0.578  0.136- 182 1.32 153 1.35   8 2.12
 135  0.081  0.423  0.134- 183 1.33 156 1.35   8 2.16
 136  0.918  0.579  0.869- 184 1.32 155 1.35   7 2.11
 137  0.917  0.578  0.136- 185 1.32 152 1.35   8 2.12
 138  0.081  0.423  0.871- 186 1.33 151 1.35   7 2.17
 139  0.086  0.578  0.868- 187 1.32 150 1.35   7 2.12
 140  0.920  0.423  0.134- 188 1.33 149 1.35   8 2.16
 141  0.917  0.866  0.580- 189 1.32 120 1.35   9 2.14
 142  0.081  0.129  0.423- 190 1.33 119 1.35  10 2.15
 143  0.084  0.133  0.578- 191 1.32 118 1.35  10 2.12
 144  0.918  0.867  0.424- 192 1.33 117 1.35   9 2.20
 145  0.920  0.130  0.424- 193 1.33 122 1.35  10 2.14
 146  0.087  0.865  0.580- 194 1.32 121 1.35   9 2.15
 147  0.083  0.869  0.421- 195 1.33 124 1.35   9 2.21
 148  0.917  0.133  0.578- 196 1.32 123 1.35  10 2.11
 149  0.872  0.421  0.082- 197 1.33 140 1.35  11 2.17
 150  0.136  0.577  0.919- 198 1.32 139 1.35  12 2.11
 151  0.132  0.423  0.921- 199 1.33 138 1.35  12 2.15
 152  0.866  0.577  0.086- 200 1.32 137 1.35  11 2.12
 153  0.136  0.577  0.085- 201 1.32 134 1.35  12 2.12
 154  0.869  0.424  0.920- 202 1.33 133 1.35  11 2.16
 155  0.867  0.578  0.920- 203 1.32 136 1.35  11 2.11
 156  0.131  0.422  0.082- 204 1.33 135 1.35  12 2.16
 157  0.426  0.920  0.127- 205 1.33 130 1.35  13 2.15
 158  0.577  0.086  0.868- 206 1.32 129 1.35  14 2.11
 159  0.422  0.082  0.872- 207 1.33 132 1.35  14 2.16
 160  0.576  0.918  0.127- 208 1.32 131 1.35  13 2.12
 161  0.576  0.918  0.877- 209 1.32 128 1.35  14 2.11
 162  0.421  0.082  0.132- 210 1.33 127 1.35  13 2.16
 163  0.577  0.086  0.136- 211 1.32 126 1.35  13 2.12
 164  0.426  0.919  0.877- 212 1.33 125 1.35  14 2.15
 165  0.822  0.908  0.372- 117 1.33  68 1.36
 166  0.179  0.095  0.632- 118 1.32  69 1.35
 167  0.174  0.089  0.368- 119 1.33  70 1.35
 168  0.822  0.907  0.632- 120 1.32  71 1.35
 169  0.180  0.907  0.633- 121 1.32  72 1.35
 170  0.828  0.090  0.368- 122 1.33  73 1.35
 171  0.821  0.096  0.630- 123 1.32  74 1.35
 172  0.178  0.909  0.370- 124 1.33  75 1.35
 173  0.376  0.820  0.911- 125 1.32  76 1.36
 174  0.631  0.180  0.096- 126 1.32  77 1.35
 175  0.367  0.176  0.092- 127 1.33  78 1.35
 176  0.629  0.822  0.913- 128 1.32  79 1.36
 177  0.630  0.181  0.907- 129 1.32  80 1.35
 178  0.373  0.824  0.089- 130 1.32  81 1.36
 179  0.630  0.822  0.090- 131 1.32  82 1.35
 180  0.369  0.178  0.910- 132 1.33  83 1.35
 181  0.908  0.372  0.824- 133 1.33  84 1.36
 182  0.096  0.632  0.179- 134 1.32  85 1.35
 183  0.091  0.368  0.177- 135 1.33  86 1.35
 184  0.905  0.632  0.825- 136 1.32  87 1.35
 185  0.906  0.632  0.179- 137 1.32  88 1.35
 186  0.091  0.369  0.827- 138 1.33  89 1.35
 187  0.098  0.631  0.824- 139 1.32  90 1.35
 188  0.910  0.370  0.179- 140 1.33  91 1.35
 189  0.904  0.822  0.633- 141 1.32  71 1.36
 190  0.090  0.173  0.369- 142 1.33  70 1.35
 191  0.094  0.177  0.631- 143 1.32  69 1.35
 192  0.906  0.825  0.369- 144 1.33  68 1.36
 193  0.910  0.175  0.371- 145 1.33  73 1.35
 194  0.099  0.822  0.633- 146 1.32  72 1.36
 195  0.093  0.827  0.366- 147 1.33  75 1.36
 196  0.907  0.178  0.631- 148 1.32  74 1.35
 197  0.829  0.367  0.092- 149 1.33  91 1.35
 198  0.180  0.630  0.909- 150 1.32  90 1.35
 199  0.176  0.369  0.910- 151 1.33  89 1.35
 200  0.822  0.629  0.096- 152 1.32  88 1.35
 201  0.179  0.630  0.095- 153 1.32  85 1.35
 202  0.825  0.371  0.908- 154 1.33  84 1.36
 203  0.822  0.630  0.909- 155 1.32  87 1.35
 204  0.173  0.366  0.092- 156 1.33  86 1.35
 205  0.371  0.911  0.169- 157 1.33  81 1.35
 206  0.630  0.097  0.824- 158 1.32  80 1.35
 207  0.367  0.092  0.828- 159 1.33  83 1.35
 208  0.630  0.909  0.171- 160 1.32  82 1.35
 209  0.629  0.908  0.832- 161 1.32  79 1.35
 210  0.367  0.091  0.175- 162 1.33  78 1.35
 211  0.631  0.095  0.179- 163 1.32  77 1.35
 212  0.372  0.909  0.834- 164 1.33  76 1.36
 213  0.001  0.998  0.503-   9 2.55   5 2.57  10 2.57   4 2.58
 214  0.501  0.004  0.002-  13 2.49  14 2.50   6 2.54  15 2.81
 215  0.001  0.503  0.002-  12 2.56   8 2.56  11 2.57   7 2.57
 216  0.503  0.770  0.002-  15 1.62
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    216
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18929
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =               3  11   1  28  73  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.66, 12.64, 12.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.32, 25.28, 25.32 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.16 35.21 35.16*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.817E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  22.99 24.30 55.85  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00  8.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     878.0000    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.               =      31.35       211.57
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.828589  1.565807  9.341218  0.686560
  Thomas-Fermi vector in A             =   1.940991
 
 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          111
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
    18.910700000 18.935800000 18.910800000     0.052880122  0.052810026  0.052879842


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.99196569  0.98714840  0.30355515
   0.30306667  0.99368179  0.99230081
   0.99156704  0.30362047  0.99181643
   0.86432583  0.99927627  0.50442874
   0.13669308  0.99918686  0.50385130
   0.50244044  0.13840454  0.00192800
   0.00085205  0.50466350  0.86602586
   0.00087920  0.50396683  0.13767373
   0.00088929  0.86355830  0.50473016
   0.00060940  0.13427692  0.50369794
   0.86508393  0.50290250  0.00195391
   0.13648300  0.50215685  0.00204592
   0.50286013  0.00234282  0.13377595
   0.50350241  0.00239210  0.86959208
   0.50380550  0.85589032  0.00131724
   0.89081900  0.73361819  0.26940111
   0.10612061  0.26781087  0.73396480
   0.10206114  0.26377652  0.26624154
   0.88941550  0.73200976  0.73340692
   0.11235085  0.73279119  0.73467233
   0.89860786  0.26505647  0.26747946
   0.89367622  0.26996547  0.73196594
   0.10905062  0.73601227  0.26646628
   0.27286056  0.89472868  0.73755217
   0.73452006  0.10648195  0.26835991
   0.26385529  0.10306958  0.26543407
   0.72998849  0.89492030  0.73727508
   0.73117797  0.11009698  0.73240326
   0.26875000  0.89904987  0.26229988
   0.73107640  0.89658339  0.26510145
   0.26772661  0.10722690  0.73472839
   0.73254785  0.27105636  0.89376768
   0.27018928  0.73321527  0.10527953
   0.26356591  0.26513038  0.10501884
   0.73117033  0.73253837  0.89753114
   0.73207085  0.73336800  0.10567666
   0.26559391  0.26720651  0.89741481
   0.27270275  0.73109646  0.89686486
   0.73524903  0.26817783  0.10791189
   0.41773491  0.67494321  0.01444096
   0.40307871  0.58481846  0.98975517
   0.32940395  0.64107355  0.00913552
   0.38700443  0.61277063  0.07874231
   0.84448392  0.75751186  0.24491457
   0.15278774  0.24421020  0.75813512
   0.14869310  0.24006576  0.24211036
   0.84281314  0.75563077  0.75760685
   0.15928211  0.75615175  0.75856556
   0.85123057  0.24210056  0.24403254
   0.84647584  0.24693289  0.75561963
   0.15554663  0.75981305  0.24217540
   0.24937037  0.84739217  0.76042958
   0.75879391  0.15298911  0.24466657
   0.23975332  0.14961473  0.24162968
   0.75307911  0.84724783  0.75982357
   0.75487742  0.15711943  0.75567674
   0.24523679  0.85159139  0.23963928
   0.75459637  0.84914710  0.24245883
   0.24378274  0.15383759  0.75855023
   0.75581141  0.24754964  0.84661526
   0.24613043  0.75826898  0.15125327
   0.23957114  0.24078676  0.15138018
   0.75381750  0.75587140  0.85000433
   0.75505263  0.75715779  0.15286240
   0.24241495  0.24370294  0.85018359
   0.24928610  0.75535126  0.85014023
   0.75921238  0.24399584  0.15437900
   0.84685952  0.84982415  0.33742680
   0.15294637  0.15267063  0.66417557
   0.14818758  0.14778189  0.33536131
   0.84547121  0.84788216  0.66524639
   0.15681848  0.84817855  0.66568688
   0.85189129  0.14939566  0.33682450
   0.84722948  0.15428887  0.66283401
   0.15279026  0.85234977  0.33461359
   0.34182415  0.84798612  0.85473972
   0.66418279  0.15375922  0.15394380
   0.33366455  0.14953754  0.15010736
   0.66158141  0.84832998  0.85497715
   0.66230465  0.15586774  0.84840683
   0.33881986  0.85083775  0.14646553
   0.66230086  0.84931937  0.14797155
   0.33587420  0.15184092  0.85186305
   0.84913039  0.33931825  0.84878545
   0.15454660  0.66433671  0.15261863
   0.14786574  0.33427773  0.15070067
   0.84622983  0.66305300  0.84992659
   0.84680359  0.66349000  0.15387241
   0.15006810  0.33651269  0.85141516
   0.15662223  0.66255502  0.84999111
   0.85259527  0.33579907  0.15212050
   0.81452551  0.81865424  0.27406670
   0.18365765  0.18416326  0.72769008
   0.17914777  0.17951135  0.27201179
   0.81280772  0.81655128  0.72816071
   0.18929977  0.81704000  0.72894122
   0.82025570  0.18196555  0.27423380
   0.81557230  0.18679569  0.72535966
   0.18511433  0.82129758  0.27112341
   0.27930829  0.81650795  0.82111025
   0.72819323  0.18406263  0.18480236
   0.26997349  0.18028412  0.18134719
   0.72355251  0.81676557  0.82080091
   0.72498876  0.18749005  0.81624319
   0.27568739  0.82002846  0.17955297
   0.72480696  0.81825203  0.18174907
   0.27313096  0.18359843  0.81973696
   0.81660199  0.27716360  0.81631775
   0.18594820  0.72829406  0.18244550
   0.17894550  0.27068550  0.18177551
   0.81350500  0.72546060  0.81848001
   0.81483266  0.72680326  0.18438619
   0.18214548  0.27390928  0.81937632
   0.18910943  0.72536198  0.81894588
   0.82067420  0.27300714  0.18398219
   0.38429916  0.62844963  0.02297470
   0.86683866  0.91754140  0.42502860
   0.13523905  0.08348515  0.57798830
   0.13105449  0.07922325  0.42245811
   0.86689621  0.91691967  0.57959427
   0.13588984  0.91668252  0.57947106
   0.87072981  0.07905158  0.42231798
   0.86595875  0.08406227  0.57767050
   0.13415477  0.91846567  0.42355696
   0.42873991  0.86505471  0.92358927
   0.57703937  0.13669716  0.08576000
   0.42145620  0.13283417  0.08230219
   0.57693107  0.86573973  0.92565370
   0.57744435  0.13654276  0.91884753
   0.42660544  0.86683538  0.07855353
   0.57681943  0.86597971  0.07805858
   0.42262347  0.13387801  0.92081361
   0.91927320  0.42476544  0.86899348
   0.08531811  0.57798065  0.13601806
   0.08092688  0.42256162  0.13352848
   0.91753644  0.57889679  0.86906064
   0.91715361  0.57828695  0.13600431
   0.08072000  0.42258866  0.87100873
   0.08603235  0.57757784  0.86807760
   0.92031731  0.42346067  0.13430528
   0.91660953  0.86581347  0.58017118
   0.08062480  0.12948692  0.42296629
   0.08438861  0.13339744  0.57782861
   0.91760698  0.86741422  0.42354585
   0.92018498  0.13030255  0.42380443
   0.08662553  0.86505812  0.57958263
   0.08263332  0.86916263  0.42125298
   0.91749486  0.13328085  0.57824107
   0.87181651  0.42140286  0.08207057
   0.13574138  0.57719235  0.91923885
   0.13171420  0.42268865  0.92086543
   0.86608596  0.57650921  0.08621159
   0.13565329  0.57688659  0.08548978
   0.86919246  0.42407248  0.91978192
   0.86726995  0.57803847  0.91959208
   0.13059558  0.42151650  0.08243333
   0.42556494  0.91968995  0.12665885
   0.57703791  0.08621498  0.86836262
   0.42163388  0.08215487  0.87174376
   0.57636600  0.91838083  0.12679158
   0.57639174  0.91817021  0.87696353
   0.42137778  0.08199468  0.13223451
   0.57724222  0.08575837  0.13562146
   0.42638381  0.91912447  0.87689743
   0.82229475  0.90773126  0.37161891
   0.17874697  0.09451210  0.63164812
   0.17381644  0.08942459  0.36782055
   0.82193952  0.90673149  0.63225043
   0.18023490  0.90714886  0.63282523
   0.82755758  0.08972459  0.36794904
   0.82140002  0.09614984  0.63019234
   0.17836542  0.90913604  0.36989396
   0.37649367  0.82027772  0.91117996
   0.63103735  0.17982802  0.09620430
   0.36682861  0.17554769  0.09227004
   0.62942207  0.82177601  0.91322271
   0.63041380  0.18069655  0.90740698
   0.37276986  0.82351583  0.08945154
   0.62983269  0.82247933  0.09001630
   0.36933513  0.17791145  0.90958034
   0.90796164  0.37197888  0.82417252
   0.09611796  0.63232922  0.17862546
   0.09051030  0.36823630  0.17673025
   0.90543986  0.63168452  0.82487741
   0.90613358  0.63235571  0.17892793
   0.09095132  0.36877892  0.82712904
   0.09806353  0.63056738  0.82414767
   0.90951304  0.37028376  0.17860272
   0.90424883  0.82206150  0.63335509
   0.09009352  0.17284357  0.36876075
   0.09441525  0.17725897  0.63132503
   0.90634973  0.82469569  0.36888819
   0.90965730  0.17475322  0.37071942
   0.09870783  0.82165162  0.63310972
   0.09302830  0.82743823  0.36564084
   0.90685537  0.17776748  0.63111933
   0.82906024  0.36663221  0.09192420
   0.18044235  0.62994395  0.90898227
   0.17552842  0.36917782  0.90986695
   0.82153936  0.62935121  0.09635077
   0.17949151  0.63049252  0.09483101
   0.82492792  0.37086520  0.90840059
   0.82211715  0.63023802  0.90869566
   0.17291420  0.36649596  0.09191680
   0.37071574  0.91067761  0.16935563
   0.62967237  0.09726417  0.82371564
   0.36749186  0.09217511  0.82818187
   0.62972145  0.90867443  0.17085900
   0.62924145  0.90799615  0.83245985
   0.36670971  0.09125466  0.17512852
   0.63134720  0.09540608  0.17886448
   0.37189121  0.90945617  0.83365811
   0.00093036  0.99844524  0.50328865
   0.50132925  0.00414983  0.00188146
   0.00106573  0.50282334  0.00215168
   0.50328868  0.77013229  0.00188940
 
 position of ions in cartesian coordinates  (Angst):
  18.75099000 18.69078000  5.74047000
   5.71848000 18.81072000 18.76520000
  18.74243000  5.74386000 18.75604000
  16.33573000 18.91933000  9.53915000
   2.57569000 18.91764000  9.52823000
   9.50070000  2.62079000  0.03646000
   0.00707000  9.55146000 16.37724000
   0.01278000  9.54226000  2.60352000
   0.00831000 16.34940000  9.54485000
   0.00717000  2.53988000  9.52533000
  16.35647000  9.52285000  0.03695000
   2.57812000  9.50873000  0.03869000
   9.50847000  0.04363000  2.52981000
   9.51537000  0.04053000 16.44468000
   9.52244000 16.20696000  0.02491000
  16.83992000 13.89017000  5.09459000
   2.00006000  5.06719000 13.87986000
   1.92665000  4.99336000  5.03484000
  16.81008000 13.85717000 13.86931000
   2.11523000 13.87196000 13.89324000
  16.98989000  5.01759000  5.05825000
  16.89329000  5.10800000 13.84206000
   2.05614000 13.93552000  5.03909000
   5.14964000 16.93836000 13.94770000
  13.88777000  2.01485000  5.07490000
   4.98721000  1.95025000  5.01957000
  13.79425000 16.94199000 13.94246000
  13.82124000  2.08076000 13.85033000
   5.07527000 17.02279000  4.96030000
  13.81818000 16.97607000  5.01328000
   5.05705000  2.02640000 13.89430000
  13.84508000  5.12777000 16.90186000
   5.10455000 13.88344000  1.99092000
   4.98196000  5.01988000  1.98599000
  13.81638000 13.86628000 16.97303000
  13.83905000 13.88633000  1.99843000
   5.01465000  5.05485000 16.97083000
   5.14645000 13.83898000 16.96043000
  13.90178000  5.07757000  2.04070000
   7.89572000 12.78051000  0.27309000
   7.61212000 11.06858000 18.71706000
   6.22555000 12.13919000  0.17276000
   7.31448000 11.60287000  1.48908000
  15.96373000 14.34275000  4.63153000
   2.88253000  4.62016000 14.33694000
   2.80880000  4.54451000  4.57850000
  15.92849000 14.30432000 14.32695000
   3.00243000 14.31418000 14.34508000
  16.09425000  4.58303000  4.61485000
  16.00066000  4.67173000 14.28937000
   2.93545000 14.38634000  4.57973000
   4.70553000 16.04188000 14.38033000
  14.34671000  2.89563000  4.62684000
   4.53133000  2.83175000  4.56941000
  14.23102000 16.03915000 14.36887000
  14.26898000  2.97104000 14.29045000
   4.63105000 16.12425000  4.53177000
  14.26339000 16.07795000  4.58509000
   4.60382000  2.90888000 14.34479000
  14.28548000  4.68291000 16.01017000
   4.64911000 14.35760000  2.86032000
   4.52801000  4.55866000  2.86272000
  14.24486000 14.30837000 16.07426000
  14.27318000 14.33655000  2.89075000
   4.57679000  4.61005000 16.07765000
   4.70382000 14.29852000 16.07683000
  14.35475000  4.61941000  2.91943000
  16.00747000 16.09025000  6.38101000
   2.88672000  2.88730000 12.56009000
   2.79910000  2.79653000  6.34195000
  15.97889000 16.05168000 12.58034000
   2.95598000 16.05729000 12.58867000
  16.10661000  2.82708000  6.36962000
  16.01610000  2.91795000 12.53472000
   2.88214000 16.13809000  6.32781000
   6.45322000 16.05261000 16.16381000
  12.55819000  2.91071000  2.91120000
   6.30791000  2.83079000  2.83865000
  12.50005000 16.05912000 16.16830000
  12.51771000  2.94683000 16.04405000
   6.40144000 16.11049000  2.76978000
  12.51869000 16.08173000  2.79826000
   6.34468000  2.87056000 16.10941000
  16.04967000  6.42061000 16.05121000
   2.91772000 12.57891000  2.88614000
   2.79327000  6.32899000  2.84987000
  15.99297000 12.55078000 16.07279000
  16.00878000 12.56287000  2.90985000
   2.82991000  6.36747000 16.10094000
   2.95201000 12.54135000 16.07401000
  16.12018000  6.35779000  2.87672000
  15.39664000 15.50037000  5.18282000
   3.46686000  3.48329000 13.76120000
   3.38485000  3.39770000  5.14396000
  15.36093000 15.45806000 13.77010000
   3.56995000 15.46731000 13.78486000
  15.50862000  3.44416000  5.18598000
  15.41681000  3.53315000 13.71713000
   3.49404000 15.55044000  5.12716000
   5.27142000 15.45673000 15.52785000
  13.76828000  3.48436000  3.49476000
   5.10307000  3.41283000  3.42942000
  13.67239000 15.46161000 15.52200000
  13.70316000  3.54580000 15.43581000
   5.20750000 15.52691000  3.39549000
  13.70066000 15.49326000  3.43702000
   5.15821000  3.47209000 15.50188000
  15.43512000  5.24384000 15.43722000
   3.51097000 13.78983000  3.45019000
   3.38115000  5.12465000  3.43752000
  15.37399000 13.73269000 15.47811000
  15.40361000 13.76159000  3.48689000
   3.43710000  5.18220000 15.49506000
   3.56623000 13.73082000 15.48692000
  15.51666000  5.16860000  3.47925000
   7.26363000 11.90007000  0.43447000
  16.38428000 17.37205000  8.03763000
   2.55287000  1.57769000 10.93022000
   2.47487000  1.49784000  7.98902000
  16.38427000 17.35943000 10.96059000
   2.56043000 17.35494000 10.95826000
  16.46265000  1.49459000  7.98637000
  16.37129000  1.58862000 10.92421000
   2.52872000 17.38956000  8.00980000
   8.09627000 16.37544000 17.46581000
  10.91083000  2.58800000  1.62179000
   7.96869000  2.51487000  1.55640000
  10.89865000 16.38840000 17.50485000
  10.91255000  2.58051000 17.37614000
   8.06192000 16.41379000  1.48551000
  10.90258000 16.39759000  1.47615000
   7.98478000  2.53004000 17.41332000
  17.37549000  8.03851000 16.43336000
   1.60917000 10.94378000  2.57221000
   1.52703000  8.00081000  2.52513000
  17.34177000 10.95711000 16.43463000
  17.33976000 10.94958000  2.57195000
   1.51786000  7.99728000 16.47147000
   1.61746000 10.93214000 16.41604000
  17.40048000  8.01783000  2.53982000
  17.32467000 16.39169000 10.97150000
   1.52092000  2.44962000  7.99863000
   1.59097000  2.52282000 10.92720000
  17.34464000 16.42286000  8.00959000
  17.39758000  2.46506000  8.01448000
   1.62910000 16.37739000 10.96037000
   1.55471000 16.45598000  7.96623000
  17.34559000  2.52061000 10.93500000
  16.48368000  7.97915000  1.55202000
   2.55713000 10.92456000 17.38354000
   2.48184000  7.99890000 17.41430000
  16.37440000 10.91619000  1.63033000
   2.56141000 10.92334000  1.61668000
  16.42807000  8.02511000 17.39381000
  16.39084000 10.94058000 17.39022000
   2.46667000  7.98130000  1.55888000
   8.04160000 17.41437000  2.39522000
  10.90551000  1.62779000 16.42143000
   7.96671000  1.55089000 16.48537000
  10.89336000 17.38958000  2.39773000
  10.88850000 17.38148000 16.58408000
   7.96714000  1.55191000  2.50066000
  10.91460000  1.62316000  2.56471000
   8.05174000 17.39955000 16.58283000
  15.54236000 17.18658000  7.02761000
   3.37519000  1.78620000 11.94497000
   3.28386000  1.69131000  6.95578000
  15.53379000 17.16622000 11.95636000
   3.39870000 17.17412000 11.96723000
  15.64656000  1.69699000  6.95821000
  15.52821000  1.81722000 11.91744000
   3.36521000 17.21319000  6.99499000
   7.10860000 15.52762000 17.23114000
  11.93165000  3.40466000  1.81930000
   6.93533000  3.32363000  1.74490000
  11.89163000 15.55598000 17.26977000
  11.91407000  3.41666000 17.15979000
   7.04402000 15.59344000  1.69160000
  11.90526000 15.57381000  1.70228000
   6.97689000  3.36391000 17.20089000
  17.16220000  7.03920000 15.58576000
   1.81279000 11.97268000  3.37795000
   1.70826000  6.97188000  3.34211000
  17.11303000 11.95693000 15.59909000
  17.13075000 11.97318000  3.38367000
   1.71196000  6.97859000 15.64167000
   1.84499000 11.93578000 15.58529000
  17.19615000  7.01064000  3.37752000
  17.09079000 15.56292000 11.97725000
   1.70012000  3.27091000  6.97356000
   1.77995000  3.35308000 11.93886000
  17.13239000 15.61425000  6.97597000
  17.19862000  3.30706000  7.01060000
   1.85745000 15.55516000 11.97261000
   1.75192000 15.66620000  6.91456000
  17.14376000  3.36271000 11.93497000
  15.67537000  6.94197000  1.73836000
   3.40223000 11.92351000 17.18958000
   3.31078000  6.98569000 17.20631000
  15.53162000 11.91674000  1.82207000
   3.39005000 11.93836000  1.79333000
  15.59138000  7.01765000 17.17858000
  15.53675000 11.92908000 17.18416000
   3.26719000  6.93939000  1.73822000
   7.00411000 17.24348000  3.20265000
  11.90112000  1.83726000 15.57712000
   6.94310000  1.74087000 15.66158000
  11.90209000 17.20554000  3.23108000
  11.88830000 17.18907000 15.74248000
   6.93297000  1.72702000  3.31182000
  11.93740000  1.80561000  3.38247000
   7.02161000 17.21671000 15.76514000
   0.00833000 18.90360000  9.51759000
   9.48045000  0.07857000  0.03558000
   0.01728000  9.52135000  0.04069000
   9.51315000 14.58306000  0.03573000
 


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


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

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

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

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

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


 total amount of memory used by VASP on root node   192832. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41978. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      48600. kBytes
 
     INWAV:  cpu time   10.1443: real time   10.1857
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          835 (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    0.0263: real time    0.0263


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


    POTLOK:  cpu time    1.2197: real time    1.2207
    SETDIJ:  cpu time    0.0668: real time    0.0668
    TRIAL :  cpu time   19.2112: real time   19.2767
    CORREC:  cpu time    6.0881: real time    6.0945
    CHARGE:  cpu time    1.4493: real time    1.4508
    --------------------------------------------
      LOOP:  cpu time   28.0558: real time   28.1306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1598348E+04  (-0.2782285E-08)
 number of electron     878.0000004 magnetization       2.0000000
 augmentation part       42.0139800 magnetization       1.1677844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       546.42086664
  Ewald energy   TEWEN  =     50635.60253846
  -Hartree energ DENC   =    -86577.93948560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2671.11749104
  PAW double counting   =     84271.13952258   -84157.30576705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10281.72332183
  atomic energy  EATOM  =     41294.33999483
  ---------------------------------------------------
  free energy    TOTEN  =     -1598.34816093 eV

  energy without entropy =    -1598.34816093  energy(sigma->0) =    -1598.34816093


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




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


    POTLOK:  cpu time    1.1592: real time    1.1599
    SETDIJ:  cpu time    0.0692: real time    0.0693
    TRIAL :  cpu time   19.0916: real time   19.1234
    CORREC:  cpu time    6.0999: real time    6.1046
    CHARGE:  cpu time    1.4551: real time    1.4580
    --------------------------------------------
      LOOP:  cpu time   27.8812: real time   27.9215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1382432E-08  (-0.2012011E-08)
 number of electron     878.0000004 magnetization       2.0000000
 augmentation part       42.0139810 magnetization       1.1677843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       546.42086664
  Ewald energy   TEWEN  =     50635.60253846
  -Hartree energ DENC   =    -86577.93945225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2671.11749123
  PAW double counting   =     84271.14821932   -84157.31446316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10281.72335599
  atomic energy  EATOM  =     41294.33999483
  ---------------------------------------------------
  free energy    TOTEN  =     -1598.34816093 eV

  energy without entropy =    -1598.34816093  energy(sigma->0) =    -1598.34816093


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


  average scaling for gradient   1.0814


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0103  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.7120       2 -55.7379       3 -55.6998       4 -43.9320       5 -43.9863
       6 -43.9490       7 -43.9122       8 -43.9605       9 -44.1562      10 -43.9317
      11 -43.8858      12 -43.9253      13 -43.9438      14 -43.9151      15 -53.1496
      16 -39.9156      17 -40.0786      18 -40.2998      19 -39.5737      20 -39.7831
      21 -40.1721      22 -39.9064      23 -40.0749      24 -39.9570      25 -40.0814
      26 -40.3027      27 -39.6362      28 -39.7903      29 -40.2152      30 -39.9686
      31 -40.0788      32 -39.8962      33 -40.0460      34 -40.2913      35 -39.5691
      36 -39.7806      37 -40.1621      38 -39.8955      39 -40.0696      40 -38.3491
      41 -38.5640      42 -38.5010      43 -38.5717      44 -56.8501      45 -57.0490
      46 -57.2587      47 -56.5209      48 -56.7851      49 -57.0953      50 -56.8330
      51 -57.0529      52 -56.8965      53 -57.0440      54 -57.2544      55 -56.5836
      56 -56.7738      57 -57.1528      58 -56.9084      59 -57.0432      60 -56.8240
      61 -57.0526      62 -57.2511      63 -56.5291      64 -56.7996      65 -57.0871
      66 -56.8483      67 -57.0415      68 -58.4142      69 -58.1612      70 -58.5243
      71 -57.8866      72 -58.0530      73 -58.4573      74 -58.0243      75 -58.5021
      76 -58.4948      77 -58.1619      78 -58.5269      79 -58.0405      80 -58.0248
      81 -58.5584      82 -58.1702      83 -58.4613      84 -58.3602      85 -58.1418
      86 -58.5143      87 -57.8441      88 -58.0147      89 -58.4512      90 -58.0089
      91 -58.4525      92 -57.3344      93 -57.4185      94 -57.6711      95 -56.9531
      96 -57.2341      97 -57.4968      98 -57.1870      99 -57.5445     100 -57.3382
     101 -57.4158     102 -57.6697     103 -56.9781     104 -57.1829     105 -57.5492
     106 -57.2571     107 -57.4951     108 -57.2754     109 -57.4222     110 -57.6700
     111 -56.9163     112 -57.2041     113 -57.4965     114 -57.1953     115 -57.4971
     116 -54.8985     117 -73.3087     118 -73.0968     119 -73.3947     120 -72.8658
     121 -72.9937     122 -73.3524     123 -72.9916     124 -73.3677     125 -73.8656
     126 -73.0946     127 -73.3934     128 -73.5997     129 -72.9925     130 -73.8585
     131 -73.6481     132 -73.3549     133 -73.2793     134 -73.0726     135 -73.3756
     136 -72.8460     137 -72.9786     138 -73.3362     139 -72.9695     140 -73.3396
     141 -72.8889     142 -73.3907     143 -73.0926     144 -73.3287     145 -73.3518
     146 -73.0126     147 -73.3851     148 -72.9905     149 -73.3396     150 -72.9655
     151 -73.3424     152 -72.9690     153 -73.0652     154 -73.2829     155 -72.8396
     156 -73.3783     157 -73.4576     158 -72.9956     159 -73.3564     160 -73.1490
     161 -73.0670     162 -73.3969     163 -73.0998     164 -73.4291     165 -72.2155
     166 -71.9820     167 -72.3195     168 -71.7272     169 -71.8789     170 -72.2645
     171 -71.8514     172 -72.2869     173 -72.2938     174 -71.9844     175 -72.3249
     176 -71.8962     177 -71.8677     178 -72.3435     179 -71.9939     180 -72.2695
     181 -72.1768     182 -71.9637     183 -72.3049     184 -71.6962     185 -71.8554
     186 -72.2558     187 -71.8353     188 -72.2515     189 -71.7191     190 -72.3188
     191 -71.9833     192 -72.2158     193 -72.2615     194 -71.8584     195 -72.2891
     196 -71.8650     197 -72.2597     198 -71.8453     199 -72.2542     200 -71.8356
     201 -71.9557     202 -72.1786     203 -71.6896     204 -72.3085     205 -72.3740
     206 -71.8595     207 -72.2732     208 -72.0222     209 -71.9089     210 -72.3253
     211 -71.9884     212 -72.3295     213 -99.1497     214 -99.0673     215 -99.0874
     216 -78.5097
 
 
 
 E-fermi :  -3.3097     XC(G=0):  -3.8780     alpha+bet : -2.8987


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.9011      1.00000
      2     -29.8980      1.00000
      3     -29.8932      1.00000
      4     -29.8751      1.00000
      5     -29.8709      1.00000
      6     -29.8688      1.00000
      7     -29.8624      1.00000
      8     -29.8588      1.00000
      9     -29.8567      1.00000
     10     -26.5819      1.00000
     11     -26.5376      1.00000
     12     -26.4914      1.00000
     13     -26.4879      1.00000
     14     -26.4724      1.00000
     15     -26.4334      1.00000
     16     -26.4328      1.00000
     17     -26.4189      1.00000
     18     -26.4174      1.00000
     19     -26.4128      1.00000
     20     -26.3444      1.00000
     21     -26.3413      1.00000
     22     -26.2726      1.00000
     23     -26.1827      1.00000
     24     -26.1714      1.00000
     25     -26.1698      1.00000
     26     -26.1412      1.00000
     27     -26.0574      1.00000
     28     -26.0515      1.00000
     29     -26.0342      1.00000
     30     -26.0282      1.00000
     31     -26.0229      1.00000
     32     -25.8961      1.00000
     33     -25.8956      1.00000
     34     -21.6074      1.00000
     35     -21.5246      1.00000
     36     -21.4815      1.00000
     37     -21.4770      1.00000
     38     -21.4658      1.00000
     39     -21.4094      1.00000
     40     -21.4083      1.00000
     41     -21.3984      1.00000
     42     -21.3963      1.00000
     43     -21.3934      1.00000
     44     -21.3346      1.00000
     45     -21.3225      1.00000
     46     -21.3127      1.00000
     47     -21.2130      1.00000
     48     -21.1795      1.00000
     49     -21.1775      1.00000
     50     -21.1540      1.00000
     51     -21.0595      1.00000
     52     -21.0510      1.00000
     53     -21.0393      1.00000
     54     -21.0326      1.00000
     55     -21.0317      1.00000
     56     -21.0303      1.00000
     57     -20.8963      1.00000
     58     -20.8908      1.00000
     59     -20.4754      1.00000
     60     -20.3160      1.00000
     61     -20.3082      1.00000
     62     -20.3057      1.00000
     63     -20.1278      1.00000
     64     -20.1035      1.00000
     65     -20.0849      1.00000
     66     -19.8973      1.00000
     67     -19.8823      1.00000
     68     -19.8526      1.00000
     69     -19.8168      1.00000
     70     -19.8089      1.00000
     71     -19.8045      1.00000
     72     -19.6565      1.00000
     73     -19.6354      1.00000
     74     -19.6210      1.00000
     75     -19.6192      1.00000
     76     -19.6099      1.00000
     77     -19.5855      1.00000
     78     -19.4377      1.00000
     79     -19.3920      1.00000
     80     -19.3710      1.00000
     81     -19.3386      1.00000
     82     -19.2225      1.00000
     83     -19.1423      1.00000
     84     -18.9753      1.00000
     85     -18.9050      1.00000
     86     -18.8950      1.00000
     87     -18.8501      1.00000
     88     -18.8046      1.00000
     89     -18.7729      1.00000
     90     -18.7050      1.00000
     91     -18.6819      1.00000
     92     -18.6255      1.00000
     93     -18.4472      1.00000
     94     -17.2273      1.00000
     95     -17.2254      1.00000
     96     -17.1008      1.00000
     97     -17.0745      1.00000
     98     -17.0713      1.00000
     99     -17.0147      1.00000
    100     -17.0122      1.00000
    101     -17.0050      1.00000
    102     -16.8775      1.00000
    103     -16.8737      1.00000
    104     -16.8391      1.00000
    105     -16.8011      1.00000
    106     -16.7764      1.00000
    107     -16.7731      1.00000
    108     -16.5793      1.00000
    109     -16.5250      1.00000
    110     -14.7998      1.00000
    111     -14.7938      1.00000
    112     -14.6747      1.00000
    113     -14.6534      1.00000
    114     -14.6424      1.00000
    115     -14.6381      1.00000
    116     -14.6336      1.00000
    117     -14.6272      1.00000
    118     -14.4823      1.00000
    119     -14.4790      1.00000
    120     -14.4709      1.00000
    121     -14.4447      1.00000
    122     -14.4256      1.00000
    123     -14.4230      1.00000
    124     -14.4165      1.00000
    125     -14.2839      1.00000
    126     -14.2626      1.00000
    127     -14.2521      1.00000
    128     -14.2048      1.00000
    129     -14.1913      1.00000
    130     -14.1304      1.00000
    131     -14.1029      1.00000
    132     -14.0610      1.00000
    133     -14.0462      1.00000
    134     -14.0229      1.00000
    135     -13.9725      1.00000
    136     -13.9702      1.00000
    137     -13.8655      1.00000
    138     -13.8590      1.00000
    139     -13.8419      1.00000
    140     -13.8212      1.00000
    141     -13.8076      1.00000
    142     -13.8035      1.00000
    143     -13.7630      1.00000
    144     -13.6898      1.00000
    145     -13.6480      1.00000
    146     -13.6364      1.00000
    147     -13.5951      1.00000
    148     -13.5932      1.00000
    149     -13.5839      1.00000
    150     -13.5775      1.00000
    151     -13.5030      1.00000
    152     -13.4411      1.00000
    153     -13.4350      1.00000
    154     -13.4111      1.00000
    155     -13.4023      1.00000
    156     -13.3896      1.00000
    157     -13.2478      1.00000
    158     -13.2056      1.00000
    159     -12.6594      1.00000
    160     -12.6508      1.00000
    161     -12.5304      1.00000
    162     -12.4875      1.00000
    163     -12.4834      1.00000
    164     -12.4778      1.00000
    165     -12.4641      1.00000
    166     -12.4565      1.00000
    167     -12.3410      1.00000
    168     -12.3269      1.00000
    169     -12.3017      1.00000
    170     -12.2710      1.00000
    171     -12.2421      1.00000
    172     -12.2289      1.00000
    173     -12.0878      1.00000
    174     -12.0168      1.00000
    175     -11.7259      1.00000
    176     -11.5466      1.00000
    177     -11.5187      1.00000
    178     -11.5177      1.00000
    179     -11.3491      1.00000
    180     -11.3220      1.00000
    181     -11.2910      1.00000
    182     -11.0984      1.00000
    183     -10.5623      1.00000
    184     -10.5256      1.00000
    185     -10.4658      1.00000
    186     -10.4411      1.00000
    187     -10.4175      1.00000
    188     -10.3977      1.00000
    189     -10.3838      1.00000
    190     -10.3550      1.00000
    191     -10.3421      1.00000
    192     -10.3291      1.00000
    193     -10.2867      1.00000
    194     -10.2829      1.00000
    195     -10.2669      1.00000
    196     -10.2489      1.00000
    197     -10.2406      1.00000
    198     -10.1882      1.00000
    199     -10.1803      1.00000
    200     -10.1511      1.00000
    201     -10.1315      1.00000
    202     -10.0900      1.00000
    203     -10.0731      1.00000
    204      -9.9867      1.00000
    205      -9.9650      1.00000
    206      -9.9551      1.00000
    207      -9.9258      1.00000
    208      -9.9145      1.00000
    209      -9.8688      1.00000
    210      -9.8532      1.00000
    211      -9.8436      1.00000
    212      -9.8286      1.00000
    213      -9.8059      1.00000
    214      -9.7964      1.00000
    215      -9.7802      1.00000
    216      -9.7648      1.00000
    217      -9.7538      1.00000
    218      -9.7378      1.00000
    219      -9.7360      1.00000
    220      -9.6992      1.00000
    221      -9.6848      1.00000
    222      -9.6629      1.00000
    223      -9.6549      1.00000
    224      -9.6346      1.00000
    225      -9.6181      1.00000
    226      -9.5723      1.00000
    227      -9.5378      1.00000
    228      -9.5295      1.00000
    229      -9.5209      1.00000
    230      -9.4418      1.00000
    231      -9.4073      1.00000
    232      -9.3636      1.00000
    233      -9.3350      1.00000
    234      -9.3256      1.00000
    235      -9.2399      1.00000
    236      -9.1516      1.00000
    237      -9.1314      1.00000
    238      -9.1109      1.00000
    239      -9.0984      1.00000
    240      -9.0920      1.00000
    241      -9.0291      1.00000
    242      -8.8560      1.00000
    243      -8.5829      1.00000
    244      -8.5399      1.00000
    245      -8.5193      1.00000
    246      -8.5112      1.00000
    247      -8.5004      1.00000
    248      -8.4615      1.00000
    249      -8.3498      1.00000
    250      -8.3242      1.00000
    251      -8.2837      1.00000
    252      -8.1873      1.00000
    253      -8.1387      1.00000
    254      -8.0812      1.00000
    255      -8.0546      1.00000
    256      -8.0451      1.00000
    257      -7.9932      1.00000
    258      -7.9543      1.00000
    259      -7.9521      1.00000
    260      -7.9023      1.00000
    261      -7.8912      1.00000
    262      -7.8728      1.00000
    263      -7.8580      1.00000
    264      -7.8475      1.00000
    265      -7.8386      1.00000
    266      -7.8273      1.00000
    267      -7.7788      1.00000
    268      -7.7342      1.00000
    269      -7.6897      1.00000
    270      -7.6655      1.00000
    271      -7.6499      1.00000
    272      -7.6311      1.00000
    273      -7.6268      1.00000
    274      -7.5985      1.00000
    275      -7.4978      1.00000
    276      -7.4797      1.00000
    277      -7.4624      1.00000
    278      -7.4531      1.00000
    279      -7.4229      1.00000
    280      -7.3411      1.00000
    281      -7.2643      1.00000
    282      -7.2375      1.00000
    283      -7.2168      1.00000
    284      -7.1578      1.00000
    285      -7.1551      1.00000
    286      -7.1241      1.00000
    287      -7.1065      1.00000
    288      -7.0908      1.00000
    289      -7.0729      1.00000
    290      -7.0277      1.00000
    291      -7.0190      1.00000
    292      -6.9989      1.00000
    293      -6.9577      1.00000
    294      -6.9548      1.00000
    295      -6.9277      1.00000
    296      -6.8977      1.00000
    297      -6.8821      1.00000
    298      -6.8637      1.00000
    299      -6.8395      1.00000
    300      -6.8161      1.00000
    301      -6.8048      1.00000
    302      -6.7633      1.00000
    303      -6.7571      1.00000
    304      -6.7228      1.00000
    305      -6.7058      1.00000
    306      -6.6965      1.00000
    307      -6.6582      1.00000
    308      -6.6530      1.00000
    309      -6.6366      1.00000
    310      -6.6159      1.00000
    311      -6.6087      1.00000
    312      -6.5967      1.00000
    313      -6.5231      1.00000
    314      -6.5016      1.00000
    315      -6.4719      1.00000
    316      -6.4411      1.00000
    317      -6.4308      1.00000
    318      -6.4158      1.00000
    319      -6.3880      1.00000
    320      -6.3607      1.00000
    321      -6.3493      1.00000
    322      -6.3391      1.00000
    323      -6.3282      1.00000
    324      -6.3171      1.00000
    325      -6.3051      1.00000
    326      -6.2996      1.00000
    327      -6.2795      1.00000
    328      -6.2752      1.00000
    329      -6.2660      1.00000
    330      -6.2522      1.00000
    331      -6.2030      1.00000
    332      -6.1816      1.00000
    333      -6.1689      1.00000
    334      -6.1646      1.00000
    335      -6.1514      1.00000
    336      -6.1397      1.00000
    337      -6.1185      1.00000
    338      -6.1024      1.00000
    339      -6.0841      1.00000
    340      -6.0731      1.00000
    341      -6.0637      1.00000
    342      -6.0555      1.00000
    343      -6.0451      1.00000
    344      -6.0208      1.00000
    345      -6.0172      1.00000
    346      -5.9636      1.00000
    347      -5.9446      1.00000
    348      -5.9209      1.00000
    349      -5.9040      1.00000
    350      -5.8904      1.00000
    351      -5.8785      1.00000
    352      -5.8627      1.00000
    353      -5.8318      1.00000
    354      -5.8068      1.00000
    355      -5.7928      1.00000
    356      -5.7840      1.00000
    357      -5.7677      1.00000
    358      -5.7482      1.00000
    359      -5.7446      1.00000
    360      -5.7203      1.00000
    361      -5.6753      1.00000
    362      -5.6366      1.00000
    363      -5.6312      1.00000
    364      -5.6234      1.00000
    365      -5.6064      1.00000
    366      -5.5801      1.00000
    367      -5.5465      1.00000
    368      -5.5141      1.00000
    369      -5.4606      1.00000
    370      -5.4558      1.00000
    371      -5.4452      1.00000
    372      -5.4383      1.00000
    373      -5.4242      1.00000
    374      -5.4223      1.00000
    375      -5.3697      1.00000
    376      -5.2997      1.00000
    377      -5.2882      1.00000
    378      -5.2568      1.00000
    379      -5.2544      1.00000
    380      -5.2476      1.00000
    381      -5.2369      1.00000
    382      -5.2221      1.00000
    383      -5.2108      1.00000
    384      -5.2015      1.00000
    385      -5.1834      1.00000
    386      -5.1403      1.00000
    387      -5.0836      1.00000
    388      -5.0720      1.00000
    389      -5.0555      1.00000
    390      -5.0479      1.00000
    391      -5.0374      1.00000
    392      -5.0228      1.00000
    393      -5.0030      1.00000
    394      -4.9958      1.00000
    395      -4.9850      1.00000
    396      -4.9803      1.00000
    397      -4.9633      1.00000
    398      -4.9492      1.00000
    399      -4.8984      1.00000
    400      -4.8802      1.00000
    401      -4.8743      1.00000
    402      -4.8553      1.00000
    403      -4.8455      1.00000
    404      -4.8238      1.00000
    405      -4.8174      1.00000
    406      -4.8148      1.00000
    407      -4.7856      1.00000
    408      -4.7725      1.00000
    409      -4.7615      1.00000
    410      -4.7183      1.00000
    411      -4.6956      1.00000
    412      -4.6785      1.00000
    413      -4.6553      1.00000
    414      -4.6326      1.00000
    415      -4.6141      1.00000
    416      -4.6102      1.00000
    417      -4.5866      1.00000
    418      -4.4771      1.00000
    419      -4.4588      1.00000
    420      -4.4073      1.00000
    421      -4.3726      1.00000
    422      -4.2697      1.00000
    423      -4.2064      1.00000
    424      -4.2020      1.00000
    425      -4.0570      1.00000
    426      -4.0534      1.00000
    427      -4.0358      1.00000
    428      -3.9346      1.00000
    429      -3.9310      1.00000
    430      -3.9292      1.00000
    431      -3.8320      1.00000
    432      -3.7971      1.00000
    433      -3.7861      1.00000
    434      -3.7177      1.00000
    435      -3.7024      1.00000
    436      -3.6931      1.00000
    437      -3.5907      1.00000
    438      -3.5304      1.00000
    439      -3.4670      1.00000
    440      -3.4343      1.00000
    441      -1.9020      0.00000
    442      -1.8711      0.00000
    443      -1.4962      0.00000
    444      -1.4365      0.00000
    445      -1.4192      0.00000
    446      -0.5881      0.00000
    447      -0.5772      0.00000
    448      -0.4094      0.00000
    449      -0.3950      0.00000
    450      -0.3816      0.00000
    451      -0.3359      0.00000
    452      -0.3304      0.00000
    453      -0.3215      0.00000
    454      -0.3126      0.00000
    455      -0.1797      0.00000
    456      -0.1594      0.00000
    457      -0.1356      0.00000
    458      -0.1273      0.00000
    459      -0.1101      0.00000
    460      -0.0941      0.00000
    461      -0.0633      0.00000
    462      -0.0559      0.00000
    463       0.0502      0.00000
    464       0.0518      0.00000
    465       0.0830      0.00000
    466       0.0968      0.00000
    467       0.1254      0.00000
    468       0.1334      0.00000
    469       0.2133      0.00000
    470       0.2273      0.00000
    471       0.3019      0.00000
    472       0.3388      0.00000
    473       0.3674      0.00000
    474       0.4232      0.00000
    475       0.4410      0.00000
    476       0.4605      0.00000
    477       0.5949      0.00000
    478       0.5993      0.00000
    479       0.6326      0.00000
    480       0.6814      0.00000
    481       0.6962      0.00000
    482       0.7165      0.00000
    483       0.8085      0.00000
    484       0.8440      0.00000
    485       0.9176      0.00000
    486       0.9221      0.00000
    487       0.9717      0.00000
    488       1.0383      0.00000
    489       1.0565      0.00000
    490       1.0621      0.00000
    491       1.0765      0.00000
    492       1.0884      0.00000
    493       1.2090      0.00000
    494       1.2706      0.00000
    495       1.2820      0.00000
    496       1.3064      0.00000
    497       1.3176      0.00000
    498       1.3371      0.00000
    499       1.3685      0.00000
    500       1.4044      0.00000
    501       1.5067      0.00000
    502       1.5199      0.00000
    503       1.5878      0.00000
    504       1.6215      0.00000
    505       1.6300      0.00000
    506       1.6610      0.00000
    507       1.6702      0.00000
    508       1.7048      0.00000
    509       1.7233      0.00000
    510       1.7338      0.00000
    511       1.7550      0.00000
    512       1.7936      0.00000
    513       1.8384      0.00000
    514       2.0151      0.00000
    515       2.3351      0.00000
    516       2.3412      0.00000
    517       2.3545      0.00000
    518       2.3647      0.00000
    519       2.4303      0.00000
    520       2.4388      0.00000
    521       2.4576      0.00000
    522       2.5179      0.00000
    523       2.5244      0.00000
    524       2.6130      0.00000
    525       2.6978      0.00000
    526       2.7151      0.00000
    527       2.7552      0.00000
    528       2.7878      0.00000
    529       2.8492      0.00000
    530       2.8552      0.00000
    531       2.8824      0.00000
    532       2.9010      0.00000
    533       2.9307      0.00000
    534       2.9527      0.00000
    535       2.9832      0.00000
    536       3.0045      0.00000
    537       3.0162      0.00000
    538       3.0207      0.00000
    539       3.0273      0.00000
    540       3.0436      0.00000
    541       3.0511      0.00000
    542       3.0763      0.00000
    543       3.0788      0.00000
    544       3.0940      0.00000
    545       3.1333      0.00000
    546       3.1347      0.00000
    547       3.1475      0.00000
    548       3.1620      0.00000
    549       3.1821      0.00000
    550       3.2346      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.9011      1.00000
      2     -29.8980      1.00000
      3     -29.8932      1.00000
      4     -29.8751      1.00000
      5     -29.8709      1.00000
      6     -29.8688      1.00000
      7     -29.8624      1.00000
      8     -29.8588      1.00000
      9     -29.8567      1.00000
     10     -26.5830      1.00000
     11     -26.5396      1.00000
     12     -26.4914      1.00000
     13     -26.4879      1.00000
     14     -26.4724      1.00000
     15     -26.4334      1.00000
     16     -26.4328      1.00000
     17     -26.4189      1.00000
     18     -26.4174      1.00000
     19     -26.4128      1.00000
     20     -26.3444      1.00000
     21     -26.3413      1.00000
     22     -26.2769      1.00000
     23     -26.1878      1.00000
     24     -26.1714      1.00000
     25     -26.1698      1.00000
     26     -26.1412      1.00000
     27     -26.0575      1.00000
     28     -26.0515      1.00000
     29     -26.0342      1.00000
     30     -26.0282      1.00000
     31     -26.0229      1.00000
     32     -25.8961      1.00000
     33     -25.8956      1.00000
     34     -21.5947      1.00000
     35     -21.5236      1.00000
     36     -21.4815      1.00000
     37     -21.4767      1.00000
     38     -21.4658      1.00000
     39     -21.4093      1.00000
     40     -21.4083      1.00000
     41     -21.3984      1.00000
     42     -21.3963      1.00000
     43     -21.3934      1.00000
     44     -21.3226      1.00000
     45     -21.3152      1.00000
     46     -21.3127      1.00000
     47     -21.2077      1.00000
     48     -21.1795      1.00000
     49     -21.1775      1.00000
     50     -21.1540      1.00000
     51     -21.0584      1.00000
     52     -21.0510      1.00000
     53     -21.0393      1.00000
     54     -21.0317      1.00000
     55     -21.0303      1.00000
     56     -20.8963      1.00000
     57     -20.8908      1.00000
     58     -20.4754      1.00000
     59     -20.3176      1.00000
     60     -20.3083      1.00000
     61     -20.3057      1.00000
     62     -20.1325      1.00000
     63     -20.1044      1.00000
     64     -20.0849      1.00000
     65     -19.9152      1.00000
     66     -19.8850      1.00000
     67     -19.8756      1.00000
     68     -19.8340      1.00000
     69     -19.8099      1.00000
     70     -19.8088      1.00000
     71     -19.8045      1.00000
     72     -19.6552      1.00000
     73     -19.6347      1.00000
     74     -19.6210      1.00000
     75     -19.6193      1.00000
     76     -19.6101      1.00000
     77     -19.5856      1.00000
     78     -19.4385      1.00000
     79     -19.3921      1.00000
     80     -19.3710      1.00000
     81     -19.3407      1.00000
     82     -19.2225      1.00000
     83     -19.1422      1.00000
     84     -18.9752      1.00000
     85     -18.9052      1.00000
     86     -18.8950      1.00000
     87     -18.8503      1.00000
     88     -18.8053      1.00000
     89     -18.7741      1.00000
     90     -18.7059      1.00000
     91     -18.6821      1.00000
     92     -18.6262      1.00000
     93     -18.4481      1.00000
     94     -17.2273      1.00000
     95     -17.2254      1.00000
     96     -17.1008      1.00000
     97     -17.0745      1.00000
     98     -17.0713      1.00000
     99     -17.0147      1.00000
    100     -17.0122      1.00000
    101     -17.0050      1.00000
    102     -16.8777      1.00000
    103     -16.8741      1.00000
    104     -16.8391      1.00000
    105     -16.8013      1.00000
    106     -16.7764      1.00000
    107     -16.7730      1.00000
    108     -16.5799      1.00000
    109     -16.5250      1.00000
    110     -14.7998      1.00000
    111     -14.7938      1.00000
    112     -14.6739      1.00000
    113     -14.6532      1.00000
    114     -14.6424      1.00000
    115     -14.6381      1.00000
    116     -14.6336      1.00000
    117     -14.6272      1.00000
    118     -14.4814      1.00000
    119     -14.4787      1.00000
    120     -14.4712      1.00000
    121     -14.4450      1.00000
    122     -14.4256      1.00000
    123     -14.4229      1.00000
    124     -14.4165      1.00000
    125     -14.2838      1.00000
    126     -14.2626      1.00000
    127     -14.2521      1.00000
    128     -14.2050      1.00000
    129     -14.1918      1.00000
    130     -14.1302      1.00000
    131     -14.1035      1.00000
    132     -14.0611      1.00000
    133     -14.0462      1.00000
    134     -14.0212      1.00000
    135     -13.9725      1.00000
    136     -13.9702      1.00000
    137     -13.8633      1.00000
    138     -13.8594      1.00000
    139     -13.8404      1.00000
    140     -13.8218      1.00000
    141     -13.8076      1.00000
    142     -13.8035      1.00000
    143     -13.7630      1.00000
    144     -13.6893      1.00000
    145     -13.6479      1.00000
    146     -13.6364      1.00000
    147     -13.5950      1.00000
    148     -13.5930      1.00000
    149     -13.5839      1.00000
    150     -13.5778      1.00000
    151     -13.5028      1.00000
    152     -13.4410      1.00000
    153     -13.4350      1.00000
    154     -13.4111      1.00000
    155     -13.4022      1.00000
    156     -13.3896      1.00000
    157     -13.2477      1.00000
    158     -13.2060      1.00000
    159     -12.6593      1.00000
    160     -12.6508      1.00000
    161     -12.5294      1.00000
    162     -12.4872      1.00000
    163     -12.4833      1.00000
    164     -12.4777      1.00000
    165     -12.4639      1.00000
    166     -12.4564      1.00000
    167     -12.3400      1.00000
    168     -12.3269      1.00000
    169     -12.3012      1.00000
    170     -12.2710      1.00000
    171     -12.2420      1.00000
    172     -12.2289      1.00000
    173     -12.0876      1.00000
    174     -12.0167      1.00000
    175     -11.7255      1.00000
    176     -11.5443      1.00000
    177     -11.5185      1.00000
    178     -11.5176      1.00000
    179     -11.3472      1.00000
    180     -11.3211      1.00000
    181     -11.2908      1.00000
    182     -11.0964      1.00000
    183     -10.5502      1.00000
    184     -10.5211      1.00000
    185     -10.4656      1.00000
    186     -10.4390      1.00000
    187     -10.4167      1.00000
    188     -10.3960      1.00000
    189     -10.3831      1.00000
    190     -10.3545      1.00000
    191     -10.3413      1.00000
    192     -10.3285      1.00000
    193     -10.2867      1.00000
    194     -10.2826      1.00000
    195     -10.2668      1.00000
    196     -10.2488      1.00000
    197     -10.2400      1.00000
    198     -10.1877      1.00000
    199     -10.1801      1.00000
    200     -10.1509      1.00000
    201     -10.1294      1.00000
    202     -10.0884      1.00000
    203     -10.0721      1.00000
    204      -9.9858      1.00000
    205      -9.9644      1.00000
    206      -9.9551      1.00000
    207      -9.9239      1.00000
    208      -9.9108      1.00000
    209      -9.8663      1.00000
    210      -9.8479      1.00000
    211      -9.8432      1.00000
    212      -9.8259      1.00000
    213      -9.8057      1.00000
    214      -9.7959      1.00000
    215      -9.7747      1.00000
    216      -9.7646      1.00000
    217      -9.7520      1.00000
    218      -9.7376      1.00000
    219      -9.7357      1.00000
    220      -9.6976      1.00000
    221      -9.6840      1.00000
    222      -9.6621      1.00000
    223      -9.6492      1.00000
    224      -9.6340      1.00000
    225      -9.6170      1.00000
    226      -9.5664      1.00000
    227      -9.5375      1.00000
    228      -9.5292      1.00000
    229      -9.5208      1.00000
    230      -9.4414      1.00000
    231      -9.4073      1.00000
    232      -9.3625      1.00000
    233      -9.3347      1.00000
    234      -9.3256      1.00000
    235      -9.2386      1.00000
    236      -9.1484      1.00000
    237      -9.1298      1.00000
    238      -9.1099      1.00000
    239      -9.0961      1.00000
    240      -9.0914      1.00000
    241      -9.0267      1.00000
    242      -8.8532      1.00000
    243      -8.5655      1.00000
    244      -8.5360      1.00000
    245      -8.5155      1.00000
    246      -8.5086      1.00000
    247      -8.4983      1.00000
    248      -8.4587      1.00000
    249      -8.3387      1.00000
    250      -8.3184      1.00000
    251      -8.2471      1.00000
    252      -8.1490      1.00000
    253      -8.1355      1.00000
    254      -8.0796      1.00000
    255      -8.0523      1.00000
    256      -8.0271      1.00000
    257      -7.9876      1.00000
    258      -7.9498      1.00000
    259      -7.9477      1.00000
    260      -7.8944      1.00000
    261      -7.8888      1.00000
    262      -7.8679      1.00000
    263      -7.8558      1.00000
    264      -7.8460      1.00000
    265      -7.8377      1.00000
    266      -7.8268      1.00000
    267      -7.7234      1.00000
    268      -7.6795      1.00000
    269      -7.6761      1.00000
    270      -7.6603      1.00000
    271      -7.6429      1.00000
    272      -7.6304      1.00000
    273      -7.5941      1.00000
    274      -7.4971      1.00000
    275      -7.4840      1.00000
    276      -7.4616      1.00000
    277      -7.4498      1.00000
    278      -7.4265      1.00000
    279      -7.4115      1.00000
    280      -7.3109      1.00000
    281      -7.1909      1.00000
    282      -7.1553      1.00000
    283      -7.1538      1.00000
    284      -7.1216      1.00000
    285      -7.1181      1.00000
    286      -7.0933      1.00000
    287      -7.0682      1.00000
    288      -7.0233      1.00000
    289      -7.0058      1.00000
    290      -6.9660      1.00000
    291      -6.9538      1.00000
    292      -6.9327      1.00000
    293      -6.9000      1.00000
    294      -6.8824      1.00000
    295      -6.8633      1.00000
    296      -6.8525      1.00000
    297      -6.8206      1.00000
    298      -6.8170      1.00000
    299      -6.7766      1.00000
    300      -6.7650      1.00000
    301      -6.7569      1.00000
    302      -6.7228      1.00000
    303      -6.7183      1.00000
    304      -6.7033      1.00000
    305      -6.6614      1.00000
    306      -6.6555      1.00000
    307      -6.6365      1.00000
    308      -6.6218      1.00000
    309      -6.6091      1.00000
    310      -6.5996      1.00000
    311      -6.5230      1.00000
    312      -6.4846      1.00000
    313      -6.4723      1.00000
    314      -6.4413      1.00000
    315      -6.4369      1.00000
    316      -6.4144      1.00000
    317      -6.3931      1.00000
    318      -6.3614      1.00000
    319      -6.3569      1.00000
    320      -6.3414      1.00000
    321      -6.3389      1.00000
    322      -6.3211      1.00000
    323      -6.3137      1.00000
    324      -6.2994      1.00000
    325      -6.2805      1.00000
    326      -6.2776      1.00000
    327      -6.2674      1.00000
    328      -6.2626      1.00000
    329      -6.2524      1.00000
    330      -6.2099      1.00000
    331      -6.1891      1.00000
    332      -6.1664      1.00000
    333      -6.1625      1.00000
    334      -6.1514      1.00000
    335      -6.1350      1.00000
    336      -6.1166      1.00000
    337      -6.0998      1.00000
    338      -6.0769      1.00000
    339      -6.0651      1.00000
    340      -6.0596      1.00000
    341      -6.0501      1.00000
    342      -6.0332      1.00000
    343      -6.0200      1.00000
    344      -6.0165      1.00000
    345      -5.9784      1.00000
    346      -5.9266      1.00000
    347      -5.9214      1.00000
    348      -5.8996      1.00000
    349      -5.8857      1.00000
    350      -5.8641      1.00000
    351      -5.8478      1.00000
    352      -5.8367      1.00000
    353      -5.8066      1.00000
    354      -5.7856      1.00000
    355      -5.7703      1.00000
    356      -5.7676      1.00000
    357      -5.7565      1.00000
    358      -5.7446      1.00000
    359      -5.7188      1.00000
    360      -5.6398      1.00000
    361      -5.6315      1.00000
    362      -5.6240      1.00000
    363      -5.6073      1.00000
    364      -5.6063      1.00000
    365      -5.5821      1.00000
    366      -5.5613      1.00000
    367      -5.5024      1.00000
    368      -5.4601      1.00000
    369      -5.4557      1.00000
    370      -5.4453      1.00000
    371      -5.4386      1.00000
    372      -5.4241      1.00000
    373      -5.4198      1.00000
    374      -5.3661      1.00000
    375      -5.3562      1.00000
    376      -5.2881      1.00000
    377      -5.2752      1.00000
    378      -5.2559      1.00000
    379      -5.2481      1.00000
    380      -5.2466      1.00000
    381      -5.2278      1.00000
    382      -5.2104      1.00000
    383      -5.1985      1.00000
    384      -5.1915      1.00000
    385      -5.1781      1.00000
    386      -5.1353      1.00000
    387      -5.0805      1.00000
    388      -5.0692      1.00000
    389      -5.0533      1.00000
    390      -5.0464      1.00000
    391      -5.0296      1.00000
    392      -5.0094      1.00000
    393      -5.0024      1.00000
    394      -4.9891      1.00000
    395      -4.9831      1.00000
    396      -4.9797      1.00000
    397      -4.9615      1.00000
    398      -4.9365      1.00000
    399      -4.8978      1.00000
    400      -4.8789      1.00000
    401      -4.8603      1.00000
    402      -4.8461      1.00000
    403      -4.8424      1.00000
    404      -4.8203      1.00000
    405      -4.8171      1.00000
    406      -4.8119      1.00000
    407      -4.7828      1.00000
    408      -4.7711      1.00000
    409      -4.7444      1.00000
    410      -4.7127      1.00000
    411      -4.6809      1.00000
    412      -4.6526      1.00000
    413      -4.6433      1.00000
    414      -4.6304      1.00000
    415      -4.6126      1.00000
    416      -4.6092      1.00000
    417      -4.5864      1.00000
    418      -4.4714      1.00000
    419      -4.4400      1.00000
    420      -4.4064      1.00000
    421      -4.3724      1.00000
    422      -4.2102      1.00000
    423      -4.2053      1.00000
    424      -4.1184      1.00000
    425      -4.0561      1.00000
    426      -4.0533      1.00000
    427      -3.9499      1.00000
    428      -3.9344      1.00000
    429      -3.9306      1.00000
    430      -3.8696      1.00000
    431      -3.8198      1.00000
    432      -3.7860      1.00000
    433      -3.7511      1.00000
    434      -3.7102      1.00000
    435      -3.6931      1.00000
    436      -3.5618      1.00000
    437      -3.4670      1.00000
    438      -3.3689      1.00000
    439      -1.8406      0.00000
    440      -1.7827      0.00000
    441      -1.4965      0.00000
    442      -1.4368      0.00000
    443      -1.4192      0.00000
    444      -1.2217      0.00000
    445      -1.1532      0.00000
    446      -0.5876      0.00000
    447      -0.5730      0.00000
    448      -0.4091      0.00000
    449      -0.3945      0.00000
    450      -0.3739      0.00000
    451      -0.3330      0.00000
    452      -0.3299      0.00000
    453      -0.3211      0.00000
    454      -0.3009      0.00000
    455      -0.1787      0.00000
    456      -0.1499      0.00000
    457      -0.1326      0.00000
    458      -0.1234      0.00000
    459      -0.1091      0.00000
    460      -0.0894      0.00000
    461      -0.0614      0.00000
    462      -0.0556      0.00000
    463       0.0523      0.00000
    464       0.0531      0.00000
    465       0.0842      0.00000
    466       0.0987      0.00000
    467       0.1256      0.00000
    468       0.1576      0.00000
    469       0.2148      0.00000
    470       0.2313      0.00000
    471       0.3040      0.00000
    472       0.3387      0.00000
    473       0.3685      0.00000
    474       0.4326      0.00000
    475       0.4414      0.00000
    476       0.4604      0.00000
    477       0.5949      0.00000
    478       0.6121      0.00000
    479       0.6326      0.00000
    480       0.6812      0.00000
    481       0.6980      0.00000
    482       0.7166      0.00000
    483       0.8089      0.00000
    484       0.8431      0.00000
    485       0.9176      0.00000
    486       0.9221      0.00000
    487       0.9717      0.00000
    488       1.0383      0.00000
    489       1.0566      0.00000
    490       1.0624      0.00000
    491       1.0764      0.00000
    492       1.0884      0.00000
    493       1.2090      0.00000
    494       1.2707      0.00000
    495       1.2820      0.00000
    496       1.3067      0.00000
    497       1.3175      0.00000
    498       1.3371      0.00000
    499       1.3692      0.00000
    500       1.4046      0.00000
    501       1.5072      0.00000
    502       1.5206      0.00000
    503       1.5879      0.00000
    504       1.6215      0.00000
    505       1.6301      0.00000
    506       1.6611      0.00000
    507       1.6702      0.00000
    508       1.7055      0.00000
    509       1.7234      0.00000
    510       1.7342      0.00000
    511       1.7550      0.00000
    512       1.7938      0.00000
    513       1.8385      0.00000
    514       2.0154      0.00000
    515       2.3355      0.00000
    516       2.3414      0.00000
    517       2.3547      0.00000
    518       2.3650      0.00000
    519       2.4315      0.00000
    520       2.4393      0.00000
    521       2.4591      0.00000
    522       2.5183      0.00000
    523       2.5252      0.00000
    524       2.6132      0.00000
    525       2.6994      0.00000
    526       2.7166      0.00000
    527       2.7555      0.00000
    528       2.7883      0.00000
    529       2.8497      0.00000
    530       2.8595      0.00000
    531       2.8854      0.00000
    532       2.9026      0.00000
    533       2.9313      0.00000
    534       2.9534      0.00000
    535       2.9852      0.00000
    536       3.0065      0.00000
    537       3.0166      0.00000
    538       3.0241      0.00000
    539       3.0300      0.00000
    540       3.0453      0.00000
    541       3.0513      0.00000
    542       3.0788      0.00000
    543       3.0881      0.00000
    544       3.1071      0.00000
    545       3.1349      0.00000
    546       3.1359      0.00000
    547       3.1477      0.00000
    548       3.1702      0.00000
    549       3.1909      0.00000
    550       3.2344      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-31.816  -0.000  -0.000   5.707   0.000   0.000   0.003   0.009
 -0.000 -31.818   0.000   0.000   5.707  -0.000  -0.010  -0.032
 -0.000   0.000 -31.816   0.000  -0.000   5.707   0.002   0.006
  5.707   0.000   0.000   5.440  -0.000  -0.000  -0.000   0.001
  0.000   5.707  -0.000  -0.000   5.440   0.000   0.000  -0.003
  0.000  -0.000   5.707  -0.000   0.000   5.440  -0.000   0.001
  0.003  -0.010   0.002  -0.000   0.000  -0.000   1.412   7.134
  0.009  -0.032   0.006   0.001  -0.003   0.001   7.134  35.427
 pseudopotential strength for first ion, spin component:           2
-31.816  -0.000  -0.000   5.707   0.000   0.000   0.003   0.009
 -0.000 -31.818   0.000   0.000   5.707  -0.000  -0.010  -0.032
 -0.000   0.000 -31.816   0.000  -0.000   5.707   0.002   0.006
  5.707   0.000   0.000   5.440  -0.000  -0.000  -0.000   0.001
  0.000   5.707  -0.000  -0.000   5.440   0.000   0.000  -0.003
  0.000  -0.000   5.707  -0.000   0.000   5.440  -0.000   0.001
  0.003  -0.010   0.002  -0.000   0.000  -0.000   1.412   7.134
  0.009  -0.032   0.006   0.001  -0.003   0.001   7.134  35.427
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.008   0.000   0.000  -0.011   0.003
  0.000   2.000  -0.000   0.000  -0.008  -0.000   0.038  -0.012
  0.000  -0.000   2.000   0.000  -0.000  -0.008  -0.007   0.002
 -0.008   0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000
  0.000  -0.008  -0.000  -0.000   0.001  -0.000   0.004   0.000
  0.000  -0.000  -0.008  -0.000  -0.000   0.001  -0.000  -0.000
 -0.011   0.038  -0.007  -0.001   0.004  -0.000   0.020  -0.000
  0.003  -0.012   0.002  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   5.945   0.000   5.947
  2        0.002   5.945   0.000   5.947
  3        0.002   5.945   0.000   5.947
  4        0.142   0.146   0.052   0.340
  5        0.142   0.147   0.052   0.340
  6        0.142   0.148   0.053   0.343
  7        0.141   0.146   0.052   0.339
  8        0.141   0.147   0.052   0.340
  9        0.136   0.136   0.047   0.319
 10        0.143   0.150   0.053   0.346
 11        0.142   0.147   0.052   0.342
 12        0.142   0.148   0.053   0.343
 13        0.142   0.151   0.054   0.347
 14        0.142   0.150   0.054   0.346
 15        0.454   0.629   6.352   7.435
 16        0.637   0.048   0.000   0.685
 17        0.636   0.048   0.000   0.684
 18        0.636   0.048   0.000   0.684
 19        0.638   0.048   0.000   0.686
 20        0.636   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        0.636   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.636   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.635   0.048   0.000   0.683
 34        0.636   0.048   0.000   0.684
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.636   0.048   0.000   0.685
 40        0.635   0.045   0.000   0.680
 41        0.641   0.043   0.000   0.684
 42        0.639   0.044   0.000   0.683
 43        0.641   0.043   0.000   0.685
 44        0.870   1.772   0.000   2.642
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.772   0.000   2.642
 48        0.870   1.770   0.000   2.641
 49        0.868   1.772   0.000   2.640
 50        0.869   1.772   0.000   2.640
 51        0.870   1.771   0.000   2.641
 52        0.866   1.765   0.000   2.631
 53        0.870   1.772   0.000   2.642
 54        0.869   1.772   0.000   2.641
 55        0.867   1.765   0.000   2.632
 56        0.870   1.771   0.000   2.641
 57        0.866   1.765   0.000   2.631
 58        0.866   1.765   0.000   2.632
 59        0.870   1.772   0.000   2.641
 60        0.869   1.773   0.000   2.642
 61        0.870   1.770   0.000   2.639
 62        0.869   1.772   0.000   2.641
 63        0.870   1.772   0.000   2.642
 64        0.870   1.770   0.000   2.640
 65        0.869   1.772   0.000   2.641
 66        0.869   1.771   0.000   2.640
 67        0.870   1.771   0.000   2.641
 68        0.873   1.763   0.000   2.636
 69        0.874   1.777   0.000   2.651
 70        0.874   1.774   0.000   2.648
 71        0.873   1.768   0.000   2.640
 72        0.872   1.768   0.000   2.640
 73        0.874   1.772   0.000   2.646
 74        0.874   1.775   0.000   2.649
 75        0.872   1.764   0.000   2.637
 76        0.872   1.762   0.000   2.634
 77        0.874   1.777   0.000   2.651
 78        0.874   1.774   0.000   2.648
 79        0.871   1.767   0.000   2.638
 80        0.874   1.775   0.000   2.649
 81        0.871   1.766   0.000   2.637
 82        0.871   1.769   0.000   2.640
 83        0.874   1.772   0.000   2.646
 84        0.875   1.768   0.000   2.643
 85        0.874   1.777   0.000   2.650
 86        0.874   1.774   0.000   2.648
 87        0.874   1.774   0.000   2.648
 88        0.874   1.775   0.000   2.649
 89        0.874   1.771   0.000   2.646
 90        0.874   1.775   0.000   2.649
 91        0.874   1.771   0.000   2.645
 92        0.859   1.780   0.000   2.640
 93        0.863   1.784   0.000   2.646
 94        0.862   1.784   0.000   2.646
 95        0.860   1.780   0.000   2.641
 96        0.860   1.777   0.000   2.637
 97        0.862   1.785   0.000   2.647
 98        0.862   1.785   0.000   2.647
 99        0.859   1.777   0.000   2.637
100        0.859   1.780   0.000   2.639
101        0.863   1.784   0.000   2.647
102        0.862   1.784   0.000   2.647
103        0.860   1.781   0.000   2.641
104        0.863   1.786   0.000   2.649
105        0.859   1.778   0.000   2.637
106        0.860   1.778   0.000   2.639
107        0.862   1.786   0.000   2.648
108        0.861   1.787   0.000   2.648
109        0.863   1.783   0.000   2.646
110        0.862   1.783   0.000   2.645
111        0.863   1.788   0.000   2.650
112        0.863   1.785   0.000   2.647
113        0.862   1.785   0.000   2.646
114        0.862   1.785   0.000   2.647
115        0.861   1.785   0.000   2.646
116        0.841   1.806   0.000   2.647
117        1.267   2.570   0.000   3.837
118        1.264   2.581   0.000   3.845
119        1.267   2.573   0.000   3.839
120        1.263   2.584   0.000   3.847
121        1.263   2.581   0.000   3.844
122        1.267   2.571   0.000   3.838
123        1.264   2.583   0.000   3.847
124        1.267   2.571   0.000   3.838
125        1.253   2.563   0.000   3.816
126        1.264   2.582   0.000   3.846
127        1.267   2.573   0.000   3.840
128        1.248   2.575   0.000   3.824
129        1.264   2.583   0.000   3.847
130        1.254   2.559   0.000   3.813
131        1.249   2.572   0.000   3.821
132        1.267   2.574   0.000   3.841
133        1.267   2.572   0.000   3.838
134        1.264   2.581   0.000   3.845
135        1.267   2.572   0.000   3.839
136        1.263   2.585   0.000   3.848
137        1.263   2.583   0.000   3.846
138        1.267   2.570   0.000   3.837
139        1.264   2.582   0.000   3.846
140        1.267   2.573   0.000   3.840
141        1.262   2.579   0.000   3.841
142        1.267   2.575   0.000   3.842
143        1.264   2.583   0.000   3.847
144        1.266   2.564   0.000   3.830
145        1.267   2.576   0.000   3.843
146        1.263   2.575   0.000   3.838
147        1.266   2.562   0.000   3.828
148        1.264   2.585   0.000   3.848
149        1.267   2.571   0.000   3.838
150        1.264   2.584   0.000   3.847
151        1.267   2.575   0.000   3.841
152        1.264   2.583   0.000   3.847
153        1.264   2.582   0.000   3.846
154        1.267   2.573   0.000   3.840
155        1.263   2.586   0.000   3.849
156        1.267   2.573   0.000   3.840
157        1.267   2.571   0.000   3.838
158        1.264   2.585   0.000   3.848
159        1.266   2.571   0.000   3.838
160        1.265   2.577   0.000   3.842
161        1.265   2.579   0.000   3.843
162        1.267   2.573   0.000   3.840
163        1.264   2.583   0.000   3.847
164        1.267   2.569   0.000   3.836
165        1.279   2.562   0.000   3.840
166        1.279   2.567   0.000   3.845
167        1.279   2.565   0.000   3.843
168        1.278   2.566   0.000   3.844
169        1.278   2.566   0.000   3.844
170        1.279   2.563   0.000   3.841
171        1.279   2.566   0.000   3.844
172        1.279   2.563   0.000   3.841
173        1.279   2.558   0.000   3.838
174        1.279   2.567   0.000   3.846
175        1.279   2.565   0.000   3.844
176        1.279   2.565   0.000   3.843
177        1.278   2.567   0.000   3.846
178        1.279   2.559   0.000   3.838
179        1.279   2.564   0.000   3.843
180        1.279   2.565   0.000   3.844
181        1.279   2.562   0.000   3.841
182        1.279   2.566   0.000   3.845
183        1.279   2.564   0.000   3.843
184        1.278   2.566   0.000   3.845
185        1.278   2.567   0.000   3.845
186        1.279   2.563   0.000   3.841
187        1.279   2.566   0.000   3.845
188        1.279   2.564   0.000   3.843
189        1.278   2.563   0.000   3.841
190        1.279   2.565   0.000   3.844
191        1.279   2.567   0.000   3.846
192        1.278   2.559   0.000   3.837
193        1.279   2.565   0.000   3.844
194        1.278   2.562   0.000   3.840
195        1.278   2.559   0.000   3.837
196        1.278   2.567   0.000   3.846
197        1.279   2.563   0.000   3.842
198        1.279   2.567   0.000   3.846
199        1.279   2.565   0.000   3.844
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.279   2.563   0.000   3.842
203        1.279   2.567   0.000   3.846
204        1.279   2.565   0.000   3.844
205        1.279   2.566   0.000   3.844
206        1.279   2.567   0.000   3.845
207        1.279   2.563   0.000   3.842
208        1.279   2.568   0.000   3.846
209        1.279   2.567   0.000   3.846
210        1.279   2.565   0.000   3.843
211        1.279   2.567   0.000   3.846
212        1.279   2.563   0.000   3.842
213        1.589   3.623   0.000   5.212
214        1.591   3.614   0.000   5.205
215        1.589   3.624   0.000   5.213
216        1.611   3.226   0.000   4.837
------------------------------------------------
tot      211.609 411.838   6.925 630.373
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.000  -0.000  -0.000  -0.000
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10       -0.000  -0.000  -0.000  -0.000
 11        0.000  -0.000  -0.000  -0.000
 12        0.000  -0.000  -0.000  -0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.002  -0.001   1.167   1.168
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000   0.000   0.000   0.000
 56       -0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000   0.000   0.000   0.000
 59       -0.000   0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.000   0.000  -0.000
 77       -0.000   0.000   0.000  -0.000
 78       -0.000  -0.000   0.000  -0.000
 79       -0.000   0.000   0.000  -0.000
 80       -0.000   0.000   0.000  -0.000
 81       -0.000   0.000   0.000   0.000
 82       -0.000   0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000  -0.000   0.000  -0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90        0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105        0.000   0.000   0.000   0.000
106        0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.000   0.000  -0.000
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.001   0.000   0.001
117       -0.000   0.000   0.000   0.000
118       -0.000  -0.000   0.000  -0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.000   0.000   0.000   0.000
124       -0.000   0.000   0.000   0.000
125        0.001  -0.001   0.000  -0.000
126       -0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128       -0.001  -0.007   0.000  -0.008
129       -0.000  -0.000   0.000  -0.000
130        0.001   0.001   0.000   0.002
131       -0.001  -0.006   0.000  -0.006
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143        0.000  -0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149        0.000  -0.000   0.000  -0.000
150        0.000   0.000   0.000   0.000
151       -0.000  -0.000   0.000  -0.000
152       -0.000   0.000   0.000  -0.000
153       -0.000  -0.000   0.000  -0.000
154        0.000  -0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.002   0.000  -0.002
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160       -0.000  -0.002   0.000  -0.002
161       -0.000  -0.002   0.000  -0.002
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164       -0.000  -0.002   0.000  -0.002
165       -0.000  -0.000   0.000  -0.000
166        0.000   0.000   0.000   0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.001  -0.001   0.000  -0.001
174       -0.000  -0.000   0.000  -0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.001  -0.001   0.000  -0.002
177       -0.000  -0.000   0.000  -0.000
178       -0.001  -0.001   0.000  -0.001
179       -0.001  -0.001   0.000  -0.002
180       -0.000  -0.000   0.000  -0.000
181       -0.000   0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000   0.000   0.000   0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191        0.000   0.000   0.000   0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000   0.000   0.000   0.000
197        0.000   0.000   0.000   0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000  -0.000   0.000  -0.000
200       -0.000  -0.000   0.000  -0.000
201       -0.000  -0.000   0.000  -0.000
202       -0.000  -0.000   0.000  -0.000
203       -0.000  -0.000   0.000  -0.000
204       -0.000  -0.000   0.000  -0.000
205       -0.000  -0.002   0.000  -0.003
206        0.000  -0.000   0.000  -0.000
207        0.000  -0.000   0.000  -0.000
208       -0.000  -0.003   0.000  -0.003
209       -0.000  -0.004   0.000  -0.004
210        0.000  -0.000   0.000  -0.000
211        0.000  -0.000   0.000  -0.000
212       -0.000  -0.003   0.000  -0.003
213       -0.000  -0.000   0.000  -0.000
214       -0.000  -0.003   0.000  -0.004
215       -0.000  -0.000   0.000  -0.000
216        0.008   0.660   0.000   0.667
------------------------------------------------
tot        0.004   0.622   1.167   1.793
 
    FORLOC:  cpu time    0.5132: real time    0.5134
    FORNL :  cpu time   29.5728: real time   29.5829
    STRESS:  cpu time   36.6383: real time   36.6580
    FORCOR:  cpu time    1.5103: real time    1.5194
    OFIELD:  cpu time    0.0022: real time    0.0022

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

         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)  -14.86870

 E6    (eV) :   -10.1506
 E8    (eV) :    -4.7181
 % E8        : 31.73
    FORVDW:  cpu time    1.9652: real time    1.9663

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   546.42087   546.42087   546.42087
  Ewald   20343.19316 18031.90290 12260.19408   294.32990    73.17790    -1.85485
  Hartree 32317.41676 29861.54112 24398.98156   301.23601    48.59526   -11.35889
  E(xc)   -3563.60839 -3563.53290 -3563.84696    -0.06424     0.15455     0.07692
  Local  -63574.17033-58784.95601-47575.61602  -597.09255  -120.06973    14.18499
  n-local -1280.67155 -1279.95622 -1277.97348     0.18679    -0.89270    -0.48027
  augment   176.24624   171.87570   175.67235    -0.10913     0.10993     0.02200
  Kinetic 15031.70207 15019.62444 15031.64505     1.75381    -1.14313    -0.49601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.65985    -2.56336    -2.31778    -0.26999    -0.35835    -0.37019
  -------------------------------------------------------------------------------------
  Total      -6.13101     0.35654    -6.84033    -0.02939    -0.42627    -0.27630
  in kB      -1.45058     0.08436    -1.61840    -0.00695    -0.10086    -0.06537
  external pressure =       -0.99 kB  Pullay stress =        0.00 kB


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

  length of vectors
    18.910700000 18.935800000 18.910800000     0.052880122  0.052810026  0.052879842


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.116E+01 -.425E+01 0.279E+03   -.169E+01 0.349E+01 -.276E+03   0.427E+00 0.625E+00 -.220E+01
   0.335E+03 -.418E+02 0.452E+01   -.332E+03 0.415E+02 -.516E+01   -.223E+01 0.218E+00 0.530E+00
   0.307E+01 0.294E+03 0.224E+01   -.367E+01 -.291E+03 -.280E+01   0.487E+00 -.225E+01 0.458E+00
   0.105E+03 -.504E+00 -.937E+01   -.104E+03 0.351E+00 0.982E+01   -.141E+01 0.182E+00 -.575E+00
   -.104E+03 -.131E+00 -.919E+01   0.103E+03 0.355E-01 0.954E+01   0.138E+01 0.117E+00 -.433E+00
   -.892E+01 -.118E+03 -.903E+00   0.927E+01 0.117E+03 0.815E+00   -.442E+00 0.158E+01 0.105E+00
   0.871E+00 -.826E+01 0.109E+03   -.989E+00 0.868E+01 -.108E+03   0.145E+00 -.544E+00 -.143E+01
   0.136E+01 -.778E+01 -.109E+03   -.144E+01 0.809E+01 0.108E+03   0.102E+00 -.394E+00 0.140E+01
   -.954E+00 0.108E+03 -.869E+01   0.804E+00 -.107E+03 0.922E+01   0.180E+00 -.147E+01 -.672E+00
   -.216E+00 -.105E+03 -.943E+01   0.138E+00 0.103E+03 0.976E+01   0.923E-01 0.138E+01 -.402E+00
   0.104E+03 -.479E+01 -.103E+01   -.103E+03 0.528E+01 0.906E+00   -.147E+01 -.617E+00 0.145E+00
   -.973E+02 -.186E+01 -.447E+00   0.962E+02 0.225E+01 0.362E+00   0.146E+01 -.478E+00 0.102E+00
   -.931E+01 -.193E+02 -.123E+03   0.961E+01 0.193E+02 0.121E+03   -.383E+00 -.110E-01 0.177E+01
   -.989E+01 -.192E+02 0.124E+03   0.103E+02 0.192E+02 -.122E+03   -.522E+00 -.319E-01 -.179E+01
   -.360E+02 0.166E+03 -.263E+01   0.366E+02 -.168E+03 0.258E+01   -.916E+00 0.352E+01 0.119E+00
   -.408E+02 0.504E+02 -.493E+02   0.456E+02 -.529E+02 0.518E+02   -.479E+01 0.250E+01 -.252E+01
   0.421E+02 -.468E+02 0.513E+02   -.469E+02 0.492E+02 -.538E+02   0.482E+01 -.244E+01 0.252E+01
   0.412E+02 -.486E+02 -.500E+02   -.460E+02 0.511E+02 0.525E+02   0.481E+01 -.247E+01 -.251E+01
   -.426E+02 0.472E+02 0.494E+02   0.474E+02 -.496E+02 -.519E+02   -.483E+01 0.245E+01 0.250E+01
   0.450E+02 0.465E+02 0.497E+02   -.498E+02 -.489E+02 -.522E+02   0.488E+01 0.243E+01 0.248E+01
   -.410E+02 -.477E+02 -.488E+02   0.459E+02 0.501E+02 0.512E+02   -.487E+01 -.239E+01 -.244E+01
   -.415E+02 -.462E+02 0.506E+02   0.463E+02 0.486E+02 -.531E+02   -.487E+01 -.238E+01 0.246E+01
   0.433E+02 0.493E+02 -.495E+02   -.481E+02 -.518E+02 0.521E+02   0.481E+01 0.249E+01 -.251E+01
   -.425E+02 -.432E+02 0.536E+02   0.449E+02 0.481E+02 -.560E+02   -.241E+01 -.487E+01 0.238E+01
   0.492E+02 0.400E+02 -.485E+02   -.517E+02 -.448E+02 0.510E+02   0.253E+01 0.482E+01 -.245E+01
   -.481E+02 0.392E+02 -.504E+02   0.506E+02 -.440E+02 0.529E+02   -.251E+01 0.481E+01 -.248E+01
   0.423E+02 -.447E+02 0.493E+02   -.447E+02 0.496E+02 -.516E+02   0.237E+01 -.492E+01 0.233E+01
   0.463E+02 0.421E+02 0.487E+02   -.487E+02 -.470E+02 -.511E+02   0.245E+01 0.489E+01 0.241E+01
   -.441E+02 -.430E+02 -.519E+02   0.465E+02 0.479E+02 0.543E+02   -.243E+01 -.487E+01 -.235E+01
   0.455E+02 -.431E+02 -.490E+02   -.479E+02 0.480E+02 0.513E+02   0.244E+01 -.488E+01 -.233E+01
   -.462E+02 0.403E+02 0.515E+02   0.486E+02 -.451E+02 -.540E+02   -.247E+01 0.483E+01 0.249E+01
   0.482E+02 -.464E+02 -.400E+02   -.506E+02 0.489E+02 0.449E+02   0.243E+01 -.243E+01 -.487E+01
   -.348E+02 0.475E+02 0.321E+02   0.373E+02 -.501E+02 -.368E+02   -.250E+01 0.263E+01 0.475E+01
   -.477E+02 -.484E+02 0.389E+02   0.502E+02 0.510E+02 -.437E+02   -.250E+01 -.254E+01 0.478E+01
   0.371E+02 0.484E+02 -.383E+02   -.394E+02 -.508E+02 0.432E+02   0.235E+01 0.243E+01 -.492E+01
   0.377E+02 0.491E+02 0.391E+02   -.401E+02 -.516E+02 -.440E+02   0.239E+01 0.248E+01 0.490E+01
   -.467E+02 -.474E+02 -.392E+02   0.491E+02 0.498E+02 0.440E+02   -.241E+01 -.245E+01 -.486E+01
   -.357E+02 0.487E+02 -.317E+02   0.381E+02 -.512E+02 0.365E+02   -.242E+01 0.254E+01 -.481E+01
   0.487E+02 -.473E+02 0.402E+02   -.512E+02 0.498E+02 -.450E+02   0.250E+01 -.250E+01 0.481E+01
   -.384E+02 0.270E+02 0.389E+01   0.416E+02 -.225E+02 -.472E+01   -.323E+01 -.453E+01 0.828E+00
   -.412E+02 0.714E+02 0.323E+02   0.430E+02 -.755E+02 -.355E+02   -.180E+01 0.410E+01 0.315E+01
   0.128E+02 0.270E+02 0.117E+02   -.180E+02 -.258E+02 -.130E+02   0.522E+01 -.121E+01 0.132E+01
   -.299E+02 0.531E+02 -.654E+02   0.301E+02 -.546E+02 0.706E+02   -.267E+00 0.147E+01 -.526E+01
   -.388E+02 0.122E+03 -.121E+03   0.406E+02 -.124E+03 0.122E+03   -.186E+01 0.116E+01 -.965E+00
   0.420E+02 -.113E+03 0.130E+03   -.440E+02 0.114E+03 -.131E+03   0.197E+01 -.994E+00 0.120E+01
   0.394E+02 -.118E+03 -.123E+03   -.413E+02 0.119E+03 0.124E+03   0.191E+01 -.111E+01 -.112E+01
   -.447E+02 0.114E+03 0.126E+03   0.467E+02 -.115E+03 -.127E+03   -.196E+01 0.991E+00 0.103E+01
   0.537E+02 0.113E+03 0.131E+03   -.558E+02 -.114E+03 -.132E+03   0.209E+01 0.104E+01 0.108E+01
   -.351E+02 -.116E+03 -.119E+03   0.369E+02 0.117E+03 0.120E+03   -.187E+01 -.103E+01 -.105E+01
   -.366E+02 -.111E+03 0.128E+03   0.385E+02 0.112E+03 -.129E+03   -.190E+01 -.892E+00 0.114E+01
   0.498E+02 0.119E+03 -.125E+03   -.517E+02 -.120E+03 0.126E+03   0.196E+01 0.119E+01 -.102E+01
   -.940E+02 -.427E+02 0.141E+03   0.949E+02 0.445E+02 -.142E+03   -.856E+00 -.184E+01 0.111E+01
   0.120E+03 0.342E+02 -.118E+03   -.122E+03 -.361E+02 0.119E+03   0.121E+01 0.195E+01 -.994E+00
   -.114E+03 0.321E+02 -.123E+03   0.115E+03 -.340E+02 0.125E+03   -.112E+01 0.190E+01 -.111E+01
   0.981E+02 -.469E+02 0.128E+03   -.990E+02 0.489E+02 -.129E+03   0.901E+00 -.193E+01 0.947E+00
   0.114E+03 0.396E+02 0.124E+03   -.115E+03 -.417E+02 -.125E+03   0.105E+01 0.208E+01 0.104E+01
   -.983E+02 -.423E+02 -.133E+03   0.993E+02 0.441E+02 0.134E+03   -.103E+01 -.180E+01 -.100E+01
   0.107E+03 -.413E+02 -.123E+03   -.108E+03 0.431E+02 0.124E+03   0.110E+01 -.185E+01 -.859E+00
   -.109E+03 0.349E+02 0.131E+03   0.110E+03 -.368E+02 -.132E+03   -.100E+01 0.197E+01 0.119E+01
   0.118E+03 -.112E+03 -.285E+02   -.119E+03 0.113E+03 0.304E+02   0.113E+01 -.928E+00 -.192E+01
   -.807E+02 0.117E+03 0.104E+02   0.818E+02 -.118E+03 -.124E+02   -.105E+01 0.131E+01 0.202E+01
   -.113E+03 -.117E+03 0.293E+02   0.114E+03 0.119E+03 -.312E+02   -.113E+01 -.116E+01 0.191E+01
   0.877E+02 0.115E+03 -.225E+02   -.886E+02 -.116E+03 0.246E+02   0.949E+00 0.105E+01 -.204E+01
   0.905E+02 0.119E+03 0.277E+02   -.915E+02 -.120E+03 -.299E+02   0.104E+01 0.113E+01 0.214E+01
   -.111E+03 -.115E+03 -.255E+02   0.112E+03 0.116E+03 0.274E+02   -.104E+01 -.107E+01 -.188E+01
   -.819E+02 0.119E+03 -.591E+01   0.828E+02 -.120E+03 0.785E+01   -.912E+00 0.122E+01 -.194E+01
   0.119E+03 -.114E+03 0.335E+02   -.121E+03 0.115E+03 -.354E+02   0.120E+01 -.104E+01 0.197E+01
   0.144E+03 0.142E+03 0.500E+02   -.145E+03 -.143E+03 -.526E+02   0.173E+01 0.163E+01 0.270E+01
   -.124E+03 -.130E+03 -.533E+02   0.125E+03 0.131E+03 0.557E+02   -.127E+01 -.129E+01 -.243E+01
   -.135E+03 -.140E+03 0.527E+02   0.136E+03 0.142E+03 -.551E+02   -.143E+01 -.146E+01 0.244E+01
   0.126E+03 0.125E+03 -.571E+02   -.128E+03 -.126E+03 0.598E+02   0.150E+01 0.142E+01 -.270E+01
   -.121E+03 0.125E+03 -.528E+02   0.122E+03 -.126E+03 0.553E+02   -.136E+01 0.131E+01 -.255E+01
   0.141E+03 -.141E+03 0.537E+02   -.142E+03 0.143E+03 -.562E+02   0.157E+01 -.159E+01 0.255E+01
   0.129E+03 -.129E+03 -.554E+02   -.131E+03 0.130E+03 0.579E+02   0.140E+01 -.140E+01 -.254E+01
   -.134E+03 0.136E+03 0.502E+02   0.136E+03 -.137E+03 -.528E+02   -.157E+01 0.147E+01 0.258E+01
   0.920E+02 0.131E+03 0.186E+03   -.949E+02 -.132E+03 -.188E+03   0.290E+01 0.181E+01 0.193E+01
   -.637E+02 -.135E+03 -.135E+03   0.662E+02 0.136E+03 0.136E+03   -.246E+01 -.126E+01 -.126E+01
   0.620E+02 -.144E+03 -.146E+03   -.644E+02 0.146E+03 0.147E+03   0.246E+01 -.142E+01 -.145E+01
   -.106E+03 0.117E+03 0.165E+03   0.109E+03 -.118E+03 -.167E+03   -.306E+01 0.156E+01 0.184E+01
   -.651E+02 -.134E+03 0.140E+03   0.676E+02 0.135E+03 -.141E+03   -.255E+01 -.138E+01 0.142E+01
   0.946E+02 0.123E+03 -.176E+03   -.973E+02 -.125E+03 0.178E+03   0.276E+01 0.163E+01 -.172E+01
   -.103E+03 0.118E+03 -.160E+03   0.105E+03 -.119E+03 0.162E+03   -.285E+01 0.144E+01 -.164E+01
   0.619E+02 -.146E+03 0.152E+03   -.644E+02 0.148E+03 -.154E+03   0.255E+01 -.157E+01 0.160E+01
   0.143E+03 0.573E+02 0.152E+03   -.145E+03 -.600E+02 -.154E+03   0.172E+01 0.267E+01 0.176E+01
   -.106E+03 -.557E+02 -.141E+03   0.107E+03 0.581E+02 0.142E+03   -.128E+01 -.242E+01 -.121E+01
   -.131E+03 0.617E+02 -.144E+03   0.132E+03 -.641E+02 0.145E+03   -.140E+01 0.245E+01 -.144E+01
   0.120E+03 -.593E+02 0.138E+03   -.122E+03 0.619E+02 -.139E+03   0.152E+01 -.268E+01 0.145E+01
   0.122E+03 -.560E+02 -.133E+03   -.123E+03 0.585E+02 0.134E+03   0.139E+01 -.255E+01 -.128E+01
   -.133E+03 0.611E+02 0.151E+03   0.135E+03 -.636E+02 -.152E+03   -.156E+01 0.253E+01 0.161E+01
   -.109E+03 -.568E+02 0.146E+03   0.110E+03 0.593E+02 -.147E+03   -.139E+01 -.252E+01 0.135E+01
   0.139E+03 0.596E+02 -.143E+03   -.141E+03 -.621E+02 0.145E+03   0.154E+01 0.256E+01 -.157E+01
   0.659E+02 0.650E+02 -.722E+02   -.668E+02 -.659E+02 0.708E+02   0.928E+00 0.854E+00 0.142E+01
   -.567E+02 -.627E+02 0.776E+02   0.572E+02 0.633E+02 -.766E+02   -.530E+00 -.565E+00 -.942E+00
   -.622E+02 -.682E+02 -.711E+02   0.629E+02 0.689E+02 0.700E+02   -.717E+00 -.750E+00 0.108E+01
   0.558E+02 0.554E+02 0.757E+02   -.564E+02 -.560E+02 -.745E+02   0.686E+00 0.623E+00 -.123E+01
   -.483E+02 0.559E+02 0.829E+02   0.488E+02 -.565E+02 -.819E+02   -.566E+00 0.617E+00 -.105E+01
   0.683E+02 -.674E+02 -.677E+02   -.692E+02 0.682E+02 0.665E+02   0.840E+00 -.790E+00 0.122E+01
   0.625E+02 -.602E+02 0.742E+02   -.632E+02 0.608E+02 -.732E+02   0.661E+00 -.565E+00 -.108E+01
   -.552E+02 0.610E+02 -.771E+02   0.560E+02 -.618E+02 0.758E+02   -.805E+00 0.809E+00 0.123E+01
   -.370E+02 0.611E+02 0.100E+03   0.356E+02 -.621E+02 -.101E+03   0.147E+01 0.939E+00 0.982E+00
   0.671E+02 -.647E+02 -.659E+02   -.661E+02 0.652E+02 0.664E+02   -.959E+00 -.538E+00 -.537E+00
   -.617E+02 -.692E+02 -.725E+02   0.606E+02 0.699E+02 0.732E+02   0.109E+01 -.732E+00 -.733E+00
   0.380E+02 0.541E+02 0.840E+02   -.366E+02 -.548E+02 -.848E+02   -.136E+01 0.723E+00 0.787E+00
   0.646E+02 -.619E+02 0.721E+02   -.635E+02 0.625E+02 -.727E+02   -.108E+01 -.551E+00 0.675E+00
   -.372E+02 0.575E+02 -.920E+02   0.360E+02 -.584E+02 0.928E+02   0.128E+01 0.879E+00 -.814E+00
   0.424E+02 0.573E+02 -.778E+02   -.413E+02 -.580E+02 0.784E+02   -.115E+01 0.697E+00 -.626E+00
   -.594E+02 -.684E+02 0.789E+02   0.582E+02 0.692E+02 -.798E+02   0.123E+01 -.777E+00 0.865E+00
   0.681E+02 -.620E+02 0.779E+02   -.690E+02 0.606E+02 -.788E+02   0.904E+00 0.140E+01 0.917E+00
   -.395E+02 0.690E+02 -.780E+02   0.401E+02 -.680E+02 0.784E+02   -.556E+00 -.920E+00 -.497E+00
   -.606E+02 -.645E+02 -.722E+02   0.613E+02 0.634E+02 0.729E+02   -.719E+00 0.108E+01 -.735E+00
   0.495E+02 0.661E+02 0.739E+02   -.501E+02 -.649E+02 -.745E+02   0.667E+00 -.122E+01 0.646E+00
   0.524E+02 0.706E+02 -.679E+02   -.530E+02 -.695E+02 0.683E+02   0.656E+00 -.105E+01 -.490E+00
   -.599E+02 -.624E+02 0.787E+02   0.607E+02 0.612E+02 -.795E+02   -.764E+00 0.121E+01 0.866E+00
   -.398E+02 0.679E+02 0.838E+02   0.404E+02 -.669E+02 -.844E+02   -.558E+00 -.104E+01 0.646E+00
   0.674E+02 -.635E+02 -.695E+02   -.682E+02 0.623E+02 0.703E+02   0.849E+00 0.122E+01 -.771E+00
   -.984E+02 0.179E+03 -.167E+02   0.986E+02 -.178E+03 0.165E+02   -.256E+00 -.741E+00 0.193E+00
   0.216E+03 -.629E+02 -.151E+03   -.218E+03 0.839E+02 0.171E+03   0.207E+01 -.210E+02 -.203E+02
   -.198E+03 0.820E+02 0.113E+03   0.200E+03 -.103E+03 -.132E+03   -.206E+01 0.212E+02 0.191E+02
   -.213E+03 0.694E+02 -.143E+03   0.215E+03 -.909E+02 0.163E+03   -.248E+01 0.216E+02 -.200E+02
   0.185E+03 -.854E+02 0.103E+03   -.186E+03 0.106E+03 -.122E+03   0.109E+01 -.211E+02 0.187E+02
   -.183E+03 -.827E+02 0.111E+03   0.185E+03 0.104E+03 -.130E+03   -.112E+01 -.211E+02 0.189E+02
   0.211E+03 0.757E+02 -.137E+03   -.213E+03 -.978E+02 0.156E+03   0.207E+01 0.221E+02 -.194E+02
   0.199E+03 0.857E+02 0.107E+03   -.201E+03 -.107E+03 -.126E+03   0.195E+01 0.212E+02 0.188E+02
   -.213E+03 -.600E+02 -.155E+03   0.215E+03 0.806E+02 0.176E+03   -.234E+01 -.206E+02 -.207E+02
   -.377E+02 0.162E+03 0.622E+02   0.549E+02 -.165E+03 -.450E+02   -.171E+02 0.255E+01 -.171E+02
   0.106E+03 -.225E+03 0.697E+02   -.126E+03 0.227E+03 -.906E+02   0.194E+02 -.218E+01 0.209E+02
   -.136E+03 -.239E+03 0.570E+02   0.156E+03 0.242E+03 -.783E+02   -.203E+02 -.257E+01 0.213E+02
   -.223E+02 0.139E+03 0.413E+02   0.768E+01 -.141E+03 -.246E+02   0.146E+02 0.144E+01 -.166E+02
   0.959E+02 -.215E+03 -.760E+02   -.114E+03 0.217E+03 0.974E+02   0.186E+02 -.156E+01 -.215E+02
   -.385E+02 0.156E+03 -.532E+02   0.561E+02 -.159E+03 0.355E+02   -.175E+02 0.263E+01 0.175E+02
   -.148E+02 0.142E+03 -.404E+02   -.565E+00 -.143E+03 0.235E+02   0.152E+02 0.168E+01 0.168E+02
   -.135E+03 -.238E+03 -.572E+02   0.155E+03 0.241E+03 0.785E+02   -.201E+02 -.242E+01 -.213E+02
   -.713E+02 -.135E+03 0.224E+03   0.929E+02 0.155E+03 -.226E+03   -.216E+02 -.198E+02 0.200E+01
   0.990E+02 0.116E+03 -.213E+03   -.120E+03 -.135E+03 0.215E+03   0.212E+02 0.191E+02 -.222E+01
   0.731E+02 -.138E+03 -.226E+03   -.941E+02 0.159E+03 0.228E+03   0.211E+02 -.205E+02 -.257E+01
   -.946E+02 0.988E+02 0.203E+03   0.116E+03 -.117E+03 -.204E+03   -.214E+02 0.182E+02 0.170E+01
   -.891E+02 0.109E+03 -.204E+03   0.110E+03 -.127E+03 0.206E+03   -.214E+02 0.185E+02 -.185E+01
   0.808E+02 -.131E+03 0.221E+03   -.103E+03 0.151E+03 -.223E+03   0.218E+02 -.198E+02 0.195E+01
   0.102E+03 0.108E+03 0.213E+03   -.123E+03 -.127E+03 -.215E+03   0.213E+02 0.187E+02 0.202E+01
   -.642E+02 -.141E+03 -.225E+03   0.851E+02 0.161E+03 0.228E+03   -.210E+02 -.205E+02 -.262E+01
   -.937E+02 0.200E+03 0.104E+03   0.115E+03 -.202E+03 -.122E+03   -.213E+02 0.208E+01 0.184E+02
   0.697E+02 -.214E+03 -.144E+03   -.910E+02 0.216E+03 0.164E+03   0.213E+02 -.217E+01 -.202E+02
   0.846E+02 -.196E+03 0.112E+03   -.106E+03 0.198E+03 -.131E+03   0.211E+02 -.157E+01 0.192E+02
   -.757E+02 0.224E+03 -.146E+03   0.974E+02 -.227E+03 0.165E+03   -.218E+02 0.256E+01 -.196E+02
   -.672E+02 -.214E+03 -.144E+03   0.884E+02 0.216E+03 0.164E+03   -.212E+02 -.216E+01 -.202E+02
   0.921E+02 0.205E+03 0.113E+03   -.113E+03 -.208E+03 -.132E+03   0.211E+02 0.238E+01 0.189E+02
   0.801E+02 0.220E+03 -.145E+03   -.102E+03 -.223E+03 0.164E+03   0.219E+02 0.257E+01 -.196E+02
   -.876E+02 -.189E+03 0.103E+03   0.109E+03 0.190E+03 -.122E+03   -.215E+02 -.109E+01 0.185E+02
   0.208E+03 -.128E+03 0.725E+02   -.210E+03 0.147E+03 -.945E+02   0.183E+01 -.195E+02 0.221E+02
   -.166E+03 0.116E+03 -.716E+02   0.167E+03 -.135E+03 0.928E+02   -.116E+01 0.188E+02 -.212E+02
   -.203E+03 -.128E+03 -.635E+02   0.206E+03 0.148E+03 0.850E+02   -.227E+01 -.199E+02 -.215E+02
   0.192E+03 0.119E+03 0.737E+02   -.194E+03 -.139E+03 -.943E+02   0.175E+01 0.195E+02 0.207E+02
   -.171E+03 0.126E+03 0.676E+02   0.173E+03 -.146E+03 -.883E+02   -.170E+01 0.196E+02 0.208E+02
   0.212E+03 -.130E+03 -.691E+02   -.214E+03 0.149E+03 0.909E+02   0.192E+01 -.194E+02 -.219E+02
   0.183E+03 0.106E+03 -.806E+02   -.184E+03 -.125E+03 0.102E+03   0.126E+01 0.187E+02 -.212E+02
   -.202E+03 -.128E+03 0.646E+02   0.205E+03 0.148E+03 -.861E+02   -.232E+01 -.200E+02 0.216E+02
   -.978E+02 -.122E+03 -.273E+03   0.118E+03 0.144E+03 0.275E+03   -.201E+02 -.223E+02 -.187E+01
   0.948E+02 0.632E+02 0.216E+03   -.113E+03 -.842E+02 -.218E+03   0.188E+02 0.211E+02 0.152E+01
   -.127E+03 0.511E+02 0.232E+03   0.146E+03 -.730E+02 -.234E+03   -.196E+02 0.219E+02 0.175E+01
   0.563E+02 -.133E+03 -.251E+03   -.757E+02 0.155E+03 0.252E+03   0.195E+02 -.221E+02 -.127E+01
   0.480E+02 -.138E+03 0.252E+03   -.672E+02 0.160E+03 -.253E+03   0.192E+02 -.222E+02 0.118E+01
   -.134E+03 0.443E+02 -.235E+03   0.154E+03 -.656E+02 0.237E+03   -.201E+02 0.213E+02 -.223E+01
   0.104E+03 0.568E+02 -.218E+03   -.123E+03 -.776E+02 0.220E+03   0.192E+02 0.209E+02 -.178E+01
   -.905E+02 -.127E+03 0.272E+03   0.110E+03 0.150E+03 -.274E+03   -.194E+02 -.230E+02 0.131E+01
   0.405E+03 -.523E+02 0.268E+02   -.437E+03 0.719E+02 -.371E+02   0.314E+02 -.196E+02 0.103E+02
   -.378E+03 0.637E+02 -.450E+02   0.409E+03 -.831E+02 0.567E+02   -.312E+02 0.194E+02 -.117E+02
   -.392E+03 0.531E+02 0.377E+02   0.423E+03 -.727E+02 -.492E+02   -.310E+02 0.197E+02 0.116E+02
   0.374E+03 -.732E+02 -.506E+02   -.405E+03 0.932E+02 0.617E+02   0.309E+02 -.200E+02 -.111E+02
   -.367E+03 -.745E+02 -.445E+02   0.398E+03 0.949E+02 0.559E+02   -.305E+02 -.204E+02 -.113E+02
   0.393E+03 0.584E+02 0.465E+02   -.423E+03 -.783E+02 -.584E+02   0.306E+02 0.199E+02 0.119E+02
   0.386E+03 0.632E+02 -.468E+02   -.417E+03 -.821E+02 0.580E+02   0.318E+02 0.189E+02 -.112E+02
   -.400E+03 -.516E+02 0.205E+02   0.431E+03 0.710E+02 -.304E+02   -.317E+02 -.194E+02 0.995E+01
   0.110E+03 0.396E+03 0.414E+02   -.121E+03 -.430E+03 -.237E+02   0.104E+02 0.341E+02 -.177E+02
   -.560E+02 -.394E+03 0.589E+02   0.676E+02 0.425E+03 -.784E+02   -.116E+02 -.312E+02 0.195E+02
   0.462E+02 -.408E+03 0.472E+02   -.575E+02 0.439E+03 -.667E+02   0.113E+02 -.312E+02 0.195E+02
   -.152E+03 0.379E+03 0.104E+02   0.165E+03 -.412E+03 0.805E+01   -.123E+02 0.332E+02 -.184E+02
   -.603E+02 -.390E+03 -.588E+02   0.719E+02 0.421E+03 0.783E+02   -.117E+02 -.311E+02 -.194E+02
   0.121E+03 0.376E+03 -.234E+02   -.132E+03 -.410E+03 0.476E+01   0.112E+02 0.332E+02 0.187E+02
   -.150E+03 0.379E+03 -.538E+01   0.163E+03 -.412E+03 -.134E+02   -.124E+02 0.331E+02 0.187E+02
   0.405E+02 -.415E+03 -.397E+02   -.512E+02 0.447E+03 0.585E+02   0.107E+02 -.318E+02 -.188E+02
   -.520E+02 0.406E+02 0.415E+03   0.712E+02 -.513E+02 -.447E+03   -.192E+02 0.107E+02 0.316E+02
   0.843E+02 -.500E+02 -.391E+03   -.104E+03 0.622E+02 0.422E+03   0.196E+02 -.122E+02 -.308E+02
   0.590E+02 0.408E+02 -.408E+03   -.785E+02 -.516E+02 0.439E+03   0.196E+02 0.108E+02 -.314E+02
   -.739E+02 -.591E+02 0.390E+03   0.930E+02 0.710E+02 -.421E+03   -.192E+02 -.120E+02 0.312E+02
   -.739E+02 -.550E+02 -.382E+03   0.936E+02 0.675E+02 0.413E+03   -.198E+02 -.125E+02 -.305E+02
   0.650E+02 0.495E+02 0.408E+03   -.849E+02 -.606E+02 -.439E+03   0.199E+02 0.112E+02 0.310E+02
   0.818E+02 -.525E+02 0.399E+03   -.101E+03 0.642E+02 -.430E+03   0.191E+02 -.117E+02 0.315E+02
   -.454E+02 0.328E+02 -.414E+03   0.641E+02 -.430E+02 0.446E+03   -.187E+02 0.102E+02 -.321E+02
   -.697E+02 0.380E+03 -.521E+02   0.885E+02 -.411E+03 0.640E+02   -.188E+02 0.313E+02 -.119E+02
   0.588E+02 -.398E+03 0.353E+02   -.787E+02 0.429E+03 -.463E+02   0.199E+02 -.311E+02 0.110E+02
   0.729E+02 -.380E+03 -.465E+02   -.930E+02 0.410E+03 0.579E+02   0.201E+02 -.309E+02 -.115E+02
   -.571E+02 0.400E+03 0.385E+02   0.765E+02 -.431E+03 -.505E+02   -.194E+02 0.308E+02 0.120E+02
   -.498E+02 -.405E+03 0.302E+02   0.690E+02 0.437E+03 -.406E+02   -.192E+02 -.317E+02 0.104E+02
   0.723E+02 0.382E+03 -.452E+02   -.910E+02 -.414E+03 0.569E+02   0.188E+02 0.315E+02 -.117E+02
   0.678E+02 0.390E+03 0.439E+02   -.876E+02 -.420E+03 -.564E+02   0.199E+02 0.302E+02 0.125E+02
   -.718E+02 -.375E+03 -.516E+02   0.918E+02 0.406E+03 0.633E+02   -.201E+02 -.307E+02 -.117E+02
   0.386E+03 0.587E+02 0.620E+02   -.416E+03 -.709E+02 -.824E+02   0.301E+02 0.122E+02 0.204E+02
   -.341E+03 -.419E+02 -.481E+02   0.372E+03 0.531E+02 0.682E+02   -.309E+02 -.113E+02 -.200E+02
   -.391E+03 0.485E+02 -.446E+02   0.422E+03 -.596E+02 0.638E+02   -.314E+02 0.111E+02 -.192E+02
   0.372E+03 -.378E+02 0.588E+02   -.404E+03 0.485E+02 -.784E+02   0.316E+02 -.108E+02 0.196E+02
   -.338E+03 -.375E+02 0.507E+02   0.369E+03 0.486E+02 -.708E+02   -.311E+02 -.111E+02 0.201E+02
   0.399E+03 0.479E+02 -.498E+02   -.430E+03 -.593E+02 0.693E+02   0.311E+02 0.114E+02 -.195E+02
   0.366E+03 -.461E+02 -.594E+02   -.398E+03 0.571E+02 0.790E+02   0.314E+02 -.111E+02 -.196E+02
   -.381E+03 0.560E+02 0.546E+02   0.412E+03 -.679E+02 -.747E+02   -.305E+02 0.119E+02 0.201E+02
   0.799E+02 -.884E+02 -.431E+03   -.919E+02 0.109E+03 0.461E+03   0.120E+02 -.207E+02 -.299E+02
   -.616E+02 0.572E+02 0.400E+03   0.729E+02 -.768E+02 -.432E+03   -.113E+02 0.196E+02 0.313E+02
   0.563E+02 0.497E+02 0.412E+03   -.679E+02 -.699E+02 -.443E+03   0.116E+02 0.202E+02 0.306E+02
   -.943E+02 -.946E+02 -.413E+03   0.106E+03 0.115E+03 0.443E+03   -.116E+02 -.203E+02 -.302E+02
   -.102E+03 -.971E+02 0.417E+03   0.114E+03 0.117E+03 -.447E+03   -.116E+02 -.202E+02 0.304E+02
   0.485E+02 0.450E+02 -.411E+03   -.599E+02 -.651E+02 0.441E+03   0.114E+02 0.201E+02 -.308E+02
   -.588E+02 0.569E+02 -.393E+03   0.706E+02 -.771E+02 0.424E+03   -.118E+02 0.202E+02 -.307E+02
   0.884E+02 -.907E+02 0.434E+03   -.101E+03 0.112E+03 -.463E+03   0.125E+02 -.209E+02 0.294E+02
   0.171E+01 0.752E+01 -.667E+02   -.174E+01 -.750E+01 0.670E+02   0.239E-01 -.297E-01 -.436E+00
   -.603E+02 -.133E+03 0.111E+01   0.605E+02 0.133E+03 -.112E+01   -.397E+00 -.501E+00 -.541E-03
   0.875E+01 -.566E+02 0.125E+01   -.877E+01 0.569E+02 -.127E+01   0.123E-01 -.458E+00 0.132E-01
   -.412E+02 0.672E+03 0.368E+00   0.415E+02 -.698E+03 -.260E+00   -.300E+00 0.264E+02 -.109E+00
 -----------------------------------------------------------------------------------------------
   0.129E+02 -.232E+02 0.106E+02   -.405E-12 -.114E-11 0.417E-12   -.129E+02 0.232E+02 -.106E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.75099     18.69078      5.74047         0.000058      0.000764     -0.004358
      5.71848     18.81072     18.76520        -0.000871      0.004627      0.005213
     18.74243      5.74386     18.75604        -0.001156     -0.000168      0.000857
     16.33573     18.91933      9.53915         0.001384      0.000308      0.001597
      2.57569     18.91764      9.52823        -0.000954      0.002451      0.002486
      9.50070      2.62079      0.03646         0.000406     -0.000768     -0.000609
      0.00707      9.55146     16.37724         0.003879     -0.001937      0.001281
      0.01278      9.54226      2.60352         0.002981     -0.001661     -0.002054
      0.00831     16.34940      9.54485         0.000790      0.002747      0.001042
      0.00717      2.53988      9.52533        -0.000603     -0.001843      0.003230
     16.35647      9.52285      0.03695         0.002925      0.002502     -0.000905
      2.57812      9.50873      0.03869        -0.001390      0.004221     -0.000509
      9.50847      0.04363      2.52981        -0.003888     -0.015121     -0.012289
      9.51537      0.04053     16.44468        -0.005253     -0.007030      0.009456
      9.52244     16.20696      0.02491        -0.011284     -0.005005      0.002502
     16.83992     13.89017      5.09459         0.000038      0.004210     -0.001325
      2.00006      5.06719     13.87986         0.000581     -0.003250      0.005090
      1.92665      4.99336      5.03484         0.001908     -0.004349     -0.005158
     16.81008     13.85717     13.86931         0.001284      0.007413      0.003613
      2.11523     13.87196     13.89324        -0.000542      0.003293     -0.000099
     16.98989      5.01759      5.05825        -0.000815     -0.002909     -0.003190
     16.89329      5.10800     13.84206        -0.001044     -0.001822      0.003913
      2.05614     13.93552      5.03909         0.002317      0.004173     -0.002554
      5.14964     16.93836     13.94770        -0.002500     -0.002088      0.005365
     13.88777      2.01485      5.07490         0.002628      0.000622     -0.002233
      4.98721      1.95025      5.01957        -0.002142     -0.000583     -0.005346
     13.79425     16.94199     13.94246        -0.002436     -0.004342      0.008218
     13.82124      2.08076     13.85033         0.001922      0.001146      0.000742
      5.07527     17.02279      4.96030         0.000731     -0.001211     -0.004611
     13.81818     16.97607      5.01328        -0.002324     -0.004482     -0.006499
      5.05705      2.02640     13.89430        -0.000622      0.000753      0.002465
     13.84508      5.12777     16.90186         0.001471     -0.000258     -0.002797
      5.10455     13.88344      1.99092        -0.002672      0.003664     -0.004732
      4.98196      5.01988      1.98599        -0.003395     -0.003413     -0.001785
     13.81638     13.86628     16.97303         0.002276     -0.006631      0.000785
     13.83905     13.88633      1.99843         0.002109     -0.004843      0.000370
      5.01465      5.05485     16.97083        -0.001805     -0.002624     -0.000250
      5.14645     13.83898     16.96043        -0.003990      0.002175      0.002127
     13.90178      5.07757      2.04070         0.003077     -0.000781      0.001853
      7.89572     12.78051      0.27309        -0.017328      0.008825     -0.003045
      7.61212     11.06858     18.71706        -0.008089      0.000469      0.005086
      6.22555     12.13919      0.17276        -0.012134     -0.012206      0.001293
      7.31448     11.60287      1.48908        -0.008697     -0.002684      0.001306
     15.96373     14.34275      4.63153         0.006221     -0.007187     -0.001257
      2.88253      4.62016     14.33694        -0.007810     -0.004158     -0.009399
      2.80880      4.54451      4.57850        -0.005390      0.000884      0.000796
     15.92849     14.30432     14.32695         0.006685      0.002543     -0.005569
      3.00243     14.31418     14.34508        -0.000761      0.002710     -0.004709
     16.09425      4.58303      4.61485         0.009478      0.008705     -0.003965
     16.00066      4.67173     14.28937         0.008927      0.001725     -0.003334
      2.93545     14.38634      4.57973        -0.003543     -0.002513      0.003037
      4.70553     16.04188     14.38033         0.003858      0.006115     -0.003210
     14.34671      2.89563      4.62684        -0.002597     -0.006443      0.000694
      4.53133      2.83175      4.56941        -0.001112     -0.008530      0.007929
     14.23102     16.03915     14.36887        -0.000225      0.003722      0.002558
     14.26898      2.97104     14.29045        -0.002306     -0.007076      0.000143
      4.63105     16.12425      4.53177        -0.006840      0.008980      0.008427
     14.26339     16.07795      4.58509        -0.002325      0.004286      0.003544
      4.60382      2.90888     14.34479        -0.001505     -0.005157     -0.001760
     14.28548      4.68291     16.01017         0.001470      0.001163      0.004483
      4.64911     14.35760      2.86032        -0.003434     -0.006449     -0.007629
      4.52801      4.55866      2.86272        -0.000321      0.001137     -0.001881
     14.24486     14.30837     16.07426        -0.001638     -0.000039      0.009748
     14.27318     14.33655      2.89075         0.001579     -0.007315     -0.009159
      4.57679      4.61005     16.07765         0.003149     -0.000029      0.007433
      4.70382     14.29852     16.07683         0.004392     -0.003433      0.006627
     14.35475      4.61941      2.91943        -0.001591     -0.001470     -0.002935
     16.00747     16.09025      6.38101         0.002116      0.002203      0.004986
      2.88672      2.88730     12.56009        -0.009500     -0.002344     -0.006506
      2.79910      2.79653      6.34195        -0.007427     -0.007473     -0.000225
     15.97889     16.05168     12.58034         0.003728      0.004991     -0.002680
      2.95598     16.05729     12.58867        -0.000431      0.000587      0.000023
     16.10661      2.82708      6.36962         0.016022     -0.003738      0.009017
     16.01610      2.91795     12.53472         0.006228     -0.007776     -0.005987
      2.88214     16.13809      6.32781         0.000357      0.002733     -0.001583
      6.45322     16.05261     16.16381        -0.000162      0.002628     -0.002613
     12.55819      2.91071      2.91120        -0.006000     -0.007721     -0.008175
      6.30791      2.83079      2.83865         0.005652     -0.006301     -0.005859
     12.50005     16.05912     16.16830         0.000128      0.002337      0.001385
     12.51771      2.94683     16.04405        -0.001075     -0.006055      0.001913
      6.40144     16.11049      2.76978         0.007197      0.005568     -0.003387
     12.51869     16.08173      2.79826        -0.008983      0.003532     -0.006524
      6.34468      2.87056     16.10941         0.007658     -0.002031      0.005331
     16.04967      6.42061     16.05121         0.004654      0.011985      0.001957
      2.91772     12.57891      2.88614        -0.008768     -0.008010     -0.003750
      2.79327      6.32899      2.84987        -0.005744      0.004335     -0.002950
     15.99297     12.55078     16.07279         0.010619     -0.008213      0.006301
     16.00878     12.56287      2.90985         0.010014     -0.007421     -0.004461
      2.82991      6.36747     16.10094         0.003082      0.004569      0.014709
      2.95201     12.54135     16.07401        -0.007768     -0.010388     -0.002307
     16.12018      6.35779      2.87672         0.007333      0.005695      0.000235
     15.39664     15.50037      5.18282        -0.001279      0.002070     -0.003368
      3.46686      3.48329     13.76120         0.007226      0.003094      0.018409
      3.38485      3.39770      5.14396         0.002605      0.003442     -0.013209
     15.36093     15.45806     13.77010        -0.002480     -0.000118      0.012294
      3.56995     15.46731     13.78486        -0.001288     -0.003199      0.004870
     15.50862      3.44416      5.18598        -0.006949     -0.001098     -0.009169
     15.41681      3.53315     13.71713        -0.002130      0.005429      0.006384
      3.49404     15.55044      5.12716         0.001048     -0.002408     -0.002350
      5.27142     15.45673     15.52785        -0.010969     -0.002648     -0.003717
     13.76828      3.48436      3.49476         0.010002      0.006016     -0.001207
      5.10307      3.41283      3.42942        -0.006824      0.001651     -0.005870
     13.67239     15.46161     15.52200         0.007637      0.000001      0.000253
     13.70316      3.54580     15.43581         0.004394      0.004046     -0.001519
      5.20750     15.52691      3.39549        -0.006708     -0.005170      0.004272
     13.70066     15.49326      3.43702         0.008319     -0.001080     -0.002156
      5.15821      3.47209     15.50188        -0.010268      0.002433     -0.001702
     15.43512      5.24384     15.43722        -0.004882     -0.008934     -0.001691
      3.51097     13.78983      3.45019         0.004186      0.011829      0.000748
      3.38115      5.12465      3.43752        -0.001410     -0.008475     -0.003341
     15.37399     13.73269     15.47811        -0.007221      0.005225      0.006605
     15.40361     13.76159      3.48689        -0.008962      0.013011      0.002333
      3.43710      5.18220     15.49506         0.003331     -0.009147     -0.001537
      3.56623     13.73082     15.48692        -0.000337      0.005090      0.003460
     15.51666      5.16860      3.47925        -0.001926     -0.006264      0.001940
      7.26363     11.90007      0.43447        -0.016863      0.001247     -0.007492
     16.38428     17.37205      8.03763         0.001011      0.002093     -0.000300
      2.55287      1.57769     10.93022        -0.000293     -0.000686     -0.000224
      2.47487      1.49784      7.98902        -0.000915     -0.001527     -0.000460
     16.38427     17.35943     10.96059         0.002463      0.005262      0.004209
      2.56043     17.35494     10.95826         0.000421      0.000796     -0.002154
     16.46265      1.49459      7.98637         0.002798     -0.003940     -0.001565
     16.37129      1.58862     10.92421         0.002323     -0.001292      0.001097
      2.52872     17.38956      8.00980         0.002189     -0.000661      0.003503
      8.09627     16.37544     17.46581         0.003443      0.001646      0.000715
     10.91083      2.58800      1.62179         0.003165     -0.000357      0.000494
      7.96869      2.51487      1.55640         0.000162      0.000316     -0.001670
     10.89865     16.38840     17.50485        -0.002307      0.004861      0.003640
     10.91255      2.58051     17.37614         0.002197      0.000399     -0.000986
      8.06192     16.41379      1.48551         0.002581      0.001100     -0.002400
     10.90258     16.39759      1.47615        -0.000167      0.004353     -0.002569
      7.98478      2.53004     17.41332         0.001208      0.000001     -0.000925
     17.37549      8.03851     16.43336         0.000434      0.003287     -0.000035
      1.60917     10.94378      2.57221        -0.000744      0.001668     -0.000901
      1.52703      8.00081      2.52513        -0.000737      0.000390     -0.000603
     17.34177     10.95711     16.43463         0.006661      0.004633      0.004485
     17.33976     10.94958      2.57195         0.005205      0.003084     -0.003494
      1.51786      7.99728     16.47147        -0.001754      0.002926      0.000836
      1.61746     10.93214     16.41604         0.000171      0.001515      0.002020
     17.40048      8.01783      2.53982         0.000396      0.001346     -0.000610
     17.32467     16.39169     10.97150         0.001833      0.005105      0.004825
      1.52092      2.44962      7.99863         0.000005     -0.001941     -0.001270
      1.59097      2.52282     10.92720        -0.000114     -0.002168      0.001581
     17.34464     16.42286      8.00959         0.000473      0.001856     -0.001208
     17.39758      2.46506      8.01448         0.000841     -0.002126     -0.000753
      1.62910     16.37739     10.96037         0.002190      0.002465     -0.002564
      1.55471     16.45598      7.96623         0.000510      0.001787      0.002269
     17.34559      2.52061     10.93500         0.002058     -0.002625     -0.000191
     16.48368      7.97915      1.55202         0.002741      0.002257     -0.001789
      2.55713     10.92456     17.38354         0.001435      0.000067     -0.000174
      2.48184      7.99890     17.41430        -0.002366     -0.000178      0.000541
     16.37440     10.91619      1.63033         0.005509      0.002162     -0.002895
      2.56141     10.92334      1.61668        -0.001163      0.000885      0.001260
     16.42807      8.02511     17.39381         0.001098      0.002386     -0.000232
     16.39084     10.94058     17.39022         0.006306      0.002911      0.002808
      2.46667      7.98130      1.55888        -0.001299      0.000045     -0.001369
      8.04160     17.41437      2.39522         0.003821      0.002387     -0.005831
     10.90551      1.62779     16.42143         0.002418     -0.001719      0.001439
      7.96671      1.55089     16.48537         0.001606     -0.001505      0.002008
     10.89336     17.38958      2.39773         0.000757      0.002313     -0.004137
     10.88850     17.38148     16.58408        -0.000602      0.003519      0.004948
      7.96714      1.55191      2.50066         0.001093     -0.000770     -0.001579
     10.91460      1.62316      2.56471         0.002949     -0.000892     -0.000151
      8.05174     17.39955     16.58283         0.004816      0.001751      0.003850
     15.54236     17.18658      7.02761        -0.001582      0.004312      0.000658
      3.37519      1.78620     11.94497        -0.000665     -0.005171     -0.002728
      3.28386      1.69131      6.95578        -0.000709     -0.004018      0.001280
     15.53379     17.16622     11.95636         0.001487      0.008698      0.001054
      3.39870     17.17412     11.96723        -0.000141      0.005987     -0.004439
     15.64656      1.69699      6.95821         0.000915     -0.006523      0.000168
     15.52821      1.81722     11.91744         0.001786     -0.002922     -0.003934
      3.36521     17.21319      6.99499         0.003882      0.001765      0.004755
      7.10860     15.52762     17.23114         0.001676      0.000186      0.002282
     11.93165      3.40466      1.81930        -0.001009      0.000294     -0.001436
      6.93533      3.32363      1.74490         0.000936     -0.002205     -0.005096
     11.89163     15.55598     17.26977        -0.000028      0.003383      0.006024
     11.91407      3.41666     17.15979        -0.001234     -0.000962      0.002445
      7.04402     15.59344      1.69160         0.003206     -0.001606     -0.001656
     11.90526     15.57381      1.70228         0.000124      0.002290     -0.001975
      6.97689      3.36391     17.20089         0.000684     -0.001823      0.002961
     17.16220      7.03920     15.58576         0.003888      0.004869     -0.000264
      1.81279     11.97268      3.37795        -0.004547     -0.000090     -0.001034
      1.70826      6.97188      3.34211        -0.002652      0.002149     -0.001865
     17.11303     11.95693     15.59909         0.008474     -0.001756      0.002976
     17.13075     11.97318      3.38367         0.005473     -0.002978     -0.002349
      1.71196      6.97859     15.64167        -0.005590      0.004925     -0.000136
      1.84499     11.93578     15.58529        -0.005342      0.001805      0.005608
     17.19615      7.01064      3.37752         0.002127      0.003429     -0.001537
     17.09079     15.56292     11.97725         0.001506      0.005503      0.001623
      1.70012      3.27091      6.97356        -0.002393     -0.001860      0.000498
      1.77995      3.35308     11.93886        -0.002757     -0.003944     -0.001889
     17.13239     15.61425      6.97597         0.000865      0.000873     -0.000080
     17.19862      3.30706      7.01060         0.000348     -0.001005      0.000705
      1.85745     15.55516     11.97261        -0.002170      0.002897     -0.002876
      1.75192     15.66620      6.91456        -0.002742      0.001761      0.000665
     17.14376      3.36271     11.93497         0.006131     -0.001320     -0.003954
     15.67537      6.94197      1.73836         0.003581      0.001452     -0.005708
      3.40223     11.92351     17.18958        -0.003129     -0.001004      0.005061
      3.31078      6.98569     17.20631        -0.003046      0.000372      0.000541
     15.53162     11.91674      1.82207         0.002712     -0.004543     -0.002262
      3.39005     11.93836      1.79333        -0.003284     -0.002194     -0.002718
     15.59138      7.01765     17.17858         0.002922      0.001022      0.004124
     15.53675     11.92908     17.18416         0.004711     -0.002591      0.003864
      3.26719      6.93939      1.73822        -0.003777      0.001709     -0.005501
      7.00411     17.24348      3.20265         0.005098      0.007249     -0.005120
     11.90112      1.83726     15.57712        -0.000081     -0.003347      0.002626
      6.94310      1.74087     15.66158         0.001361     -0.005405      0.002987
     11.90209     17.20554      3.23108        -0.005789      0.007879     -0.002240
     11.88830     17.18907     15.74248        -0.002847      0.008763      0.006960
      6.93297      1.72702      3.31182         0.000712     -0.005133     -0.001846
     11.93740      1.80561      3.38247        -0.000167     -0.001382     -0.000702
      7.02161     17.21671     15.76514         0.004515      0.006794      0.003976
      0.00833     18.90360      9.51759         0.001423     -0.000484     -0.001991
      9.48045      0.07857      0.03558        -0.001706      0.011004     -0.001042
      0.01728      9.52135      0.04069         0.001438     -0.001378      0.000508
      9.51315     14.58306      0.03573        -0.009793     -0.019176      0.000296
 -----------------------------------------------------------------------------------
    total drift:                               -0.002462     -0.002747     -0.000198


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1613.21685880 eV

  energy  without entropy=    -1613.21685880  energy(sigma->0) =    -1613.21685880
 


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


    POTLOK:  cpu time    3.0197: real time    3.0224


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


 stress matrix after NEB project (eV)
     -6.13101     -0.02939     -0.27630
     -0.02939      0.35654     -0.42627
     -0.27630     -0.42627     -6.84033
  FORCES: max atom, RMS     0.021534    0.007847
  FORCE total and by dimension    0.115333    0.019176
  Stress total and by dimension    9.220868    6.840331
 writing wavefunctions
     LOOP+:  cpu time  190.8832: real time  191.3044
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   5.945   0.000   5.947
  2        0.002   5.945   0.000   5.947
  3        0.002   5.945   0.000   5.947
  4        0.142   0.146   0.052   0.340
  5        0.142   0.147   0.052   0.340
  6        0.142   0.148   0.053   0.343
  7        0.141   0.146   0.052   0.339
  8        0.141   0.147   0.052   0.340
  9        0.136   0.136   0.047   0.319
 10        0.143   0.150   0.053   0.346
 11        0.142   0.147   0.052   0.342
 12        0.142   0.148   0.053   0.343
 13        0.142   0.151   0.054   0.347
 14        0.142   0.150   0.054   0.346
 15        0.454   0.629   6.352   7.435
 16        0.637   0.048   0.000   0.685
 17        0.636   0.048   0.000   0.684
 18        0.636   0.048   0.000   0.684
 19        0.638   0.048   0.000   0.686
 20        0.636   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        0.636   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.636   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.635   0.048   0.000   0.683
 34        0.636   0.048   0.000   0.684
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.636   0.048   0.000   0.685
 40        0.635   0.045   0.000   0.680
 41        0.641   0.043   0.000   0.684
 42        0.639   0.044   0.000   0.683
 43        0.641   0.043   0.000   0.685
 44        0.870   1.772   0.000   2.642
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.772   0.000   2.642
 48        0.870   1.770   0.000   2.641
 49        0.868   1.772   0.000   2.640
 50        0.869   1.772   0.000   2.640
 51        0.870   1.771   0.000   2.641
 52        0.866   1.765   0.000   2.631
 53        0.870   1.772   0.000   2.642
 54        0.869   1.772   0.000   2.641
 55        0.867   1.765   0.000   2.632
 56        0.870   1.771   0.000   2.641
 57        0.866   1.765   0.000   2.631
 58        0.866   1.765   0.000   2.632
 59        0.870   1.772   0.000   2.641
 60        0.869   1.773   0.000   2.642
 61        0.870   1.770   0.000   2.639
 62        0.869   1.772   0.000   2.641
 63        0.870   1.772   0.000   2.642
 64        0.870   1.770   0.000   2.640
 65        0.869   1.772   0.000   2.641
 66        0.869   1.771   0.000   2.640
 67        0.870   1.771   0.000   2.641
 68        0.873   1.763   0.000   2.636
 69        0.874   1.777   0.000   2.651
 70        0.874   1.774   0.000   2.648
 71        0.873   1.768   0.000   2.640
 72        0.872   1.768   0.000   2.640
 73        0.874   1.772   0.000   2.646
 74        0.874   1.775   0.000   2.649
 75        0.872   1.764   0.000   2.637
 76        0.872   1.762   0.000   2.634
 77        0.874   1.777   0.000   2.651
 78        0.874   1.774   0.000   2.648
 79        0.871   1.767   0.000   2.638
 80        0.874   1.775   0.000   2.649
 81        0.871   1.766   0.000   2.637
 82        0.871   1.769   0.000   2.640
 83        0.874   1.772   0.000   2.646
 84        0.875   1.768   0.000   2.643
 85        0.874   1.777   0.000   2.650
 86        0.874   1.774   0.000   2.648
 87        0.874   1.774   0.000   2.648
 88        0.874   1.775   0.000   2.649
 89        0.874   1.771   0.000   2.646
 90        0.874   1.775   0.000   2.649
 91        0.874   1.771   0.000   2.645
 92        0.859   1.780   0.000   2.640
 93        0.863   1.784   0.000   2.646
 94        0.862   1.784   0.000   2.646
 95        0.860   1.780   0.000   2.641
 96        0.860   1.777   0.000   2.637
 97        0.862   1.785   0.000   2.647
 98        0.862   1.785   0.000   2.647
 99        0.859   1.777   0.000   2.637
100        0.859   1.780   0.000   2.639
101        0.863   1.784   0.000   2.647
102        0.862   1.784   0.000   2.647
103        0.860   1.781   0.000   2.641
104        0.863   1.786   0.000   2.649
105        0.859   1.778   0.000   2.637
106        0.860   1.778   0.000   2.639
107        0.862   1.786   0.000   2.648
108        0.861   1.787   0.000   2.648
109        0.863   1.783   0.000   2.646
110        0.862   1.783   0.000   2.645
111        0.863   1.788   0.000   2.650
112        0.863   1.785   0.000   2.647
113        0.862   1.785   0.000   2.646
114        0.862   1.785   0.000   2.647
115        0.861   1.785   0.000   2.646
116        0.841   1.806   0.000   2.647
117        1.267   2.570   0.000   3.837
118        1.264   2.581   0.000   3.845
119        1.267   2.573   0.000   3.839
120        1.263   2.584   0.000   3.847
121        1.263   2.581   0.000   3.844
122        1.267   2.571   0.000   3.838
123        1.264   2.583   0.000   3.847
124        1.267   2.571   0.000   3.838
125        1.253   2.563   0.000   3.816
126        1.264   2.582   0.000   3.846
127        1.267   2.573   0.000   3.840
128        1.248   2.575   0.000   3.824
129        1.264   2.583   0.000   3.847
130        1.254   2.559   0.000   3.813
131        1.249   2.572   0.000   3.821
132        1.267   2.574   0.000   3.841
133        1.267   2.572   0.000   3.838
134        1.264   2.581   0.000   3.845
135        1.267   2.572   0.000   3.839
136        1.263   2.585   0.000   3.848
137        1.263   2.583   0.000   3.846
138        1.267   2.570   0.000   3.837
139        1.264   2.582   0.000   3.846
140        1.267   2.573   0.000   3.840
141        1.262   2.579   0.000   3.841
142        1.267   2.575   0.000   3.842
143        1.264   2.583   0.000   3.847
144        1.266   2.564   0.000   3.830
145        1.267   2.576   0.000   3.843
146        1.263   2.575   0.000   3.838
147        1.266   2.562   0.000   3.828
148        1.264   2.585   0.000   3.848
149        1.267   2.571   0.000   3.838
150        1.264   2.584   0.000   3.847
151        1.267   2.575   0.000   3.841
152        1.264   2.583   0.000   3.847
153        1.264   2.582   0.000   3.846
154        1.267   2.573   0.000   3.840
155        1.263   2.586   0.000   3.849
156        1.267   2.573   0.000   3.840
157        1.267   2.571   0.000   3.838
158        1.264   2.585   0.000   3.848
159        1.266   2.571   0.000   3.838
160        1.265   2.577   0.000   3.842
161        1.265   2.579   0.000   3.843
162        1.267   2.573   0.000   3.840
163        1.264   2.583   0.000   3.847
164        1.267   2.569   0.000   3.836
165        1.279   2.562   0.000   3.840
166        1.279   2.567   0.000   3.845
167        1.279   2.565   0.000   3.843
168        1.278   2.566   0.000   3.844
169        1.278   2.566   0.000   3.844
170        1.279   2.563   0.000   3.841
171        1.279   2.566   0.000   3.844
172        1.279   2.563   0.000   3.841
173        1.279   2.558   0.000   3.838
174        1.279   2.567   0.000   3.846
175        1.279   2.565   0.000   3.844
176        1.279   2.565   0.000   3.843
177        1.278   2.567   0.000   3.846
178        1.279   2.559   0.000   3.838
179        1.279   2.564   0.000   3.843
180        1.279   2.565   0.000   3.844
181        1.279   2.562   0.000   3.841
182        1.279   2.566   0.000   3.845
183        1.279   2.564   0.000   3.843
184        1.278   2.566   0.000   3.845
185        1.278   2.567   0.000   3.845
186        1.279   2.563   0.000   3.841
187        1.279   2.566   0.000   3.845
188        1.279   2.564   0.000   3.843
189        1.278   2.563   0.000   3.841
190        1.279   2.565   0.000   3.844
191        1.279   2.567   0.000   3.846
192        1.278   2.559   0.000   3.837
193        1.279   2.565   0.000   3.844
194        1.278   2.562   0.000   3.840
195        1.278   2.559   0.000   3.837
196        1.278   2.567   0.000   3.846
197        1.279   2.563   0.000   3.842
198        1.279   2.567   0.000   3.846
199        1.279   2.565   0.000   3.844
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.279   2.563   0.000   3.842
203        1.279   2.567   0.000   3.846
204        1.279   2.565   0.000   3.844
205        1.279   2.566   0.000   3.844
206        1.279   2.567   0.000   3.845
207        1.279   2.563   0.000   3.842
208        1.279   2.568   0.000   3.846
209        1.279   2.567   0.000   3.846
210        1.279   2.565   0.000   3.843
211        1.279   2.567   0.000   3.846
212        1.279   2.563   0.000   3.842
213        1.589   3.623   0.000   5.212
214        1.591   3.614   0.000   5.205
215        1.589   3.624   0.000   5.213
216        1.611   3.226   0.000   4.837
------------------------------------------------
tot      211.609 411.838   6.925 630.373
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.000  -0.000  -0.000  -0.000
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10       -0.000  -0.000  -0.000  -0.000
 11        0.000  -0.000  -0.000  -0.000
 12        0.000  -0.000  -0.000  -0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.002  -0.001   1.167   1.168
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000   0.000   0.000   0.000
 56       -0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000   0.000   0.000   0.000
 59       -0.000   0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.000   0.000  -0.000
 77       -0.000   0.000   0.000  -0.000
 78       -0.000  -0.000   0.000  -0.000
 79       -0.000   0.000   0.000  -0.000
 80       -0.000   0.000   0.000  -0.000
 81       -0.000   0.000   0.000   0.000
 82       -0.000   0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000  -0.000   0.000  -0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90        0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105        0.000   0.000   0.000   0.000
106        0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.000   0.000  -0.000
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.001   0.000   0.001
117       -0.000   0.000   0.000   0.000
118       -0.000  -0.000   0.000  -0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.000   0.000   0.000   0.000
124       -0.000   0.000   0.000   0.000
125        0.001  -0.001   0.000  -0.000
126       -0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128       -0.001  -0.007   0.000  -0.008
129       -0.000  -0.000   0.000  -0.000
130        0.001   0.001   0.000   0.002
131       -0.001  -0.006   0.000  -0.006
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143        0.000  -0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149        0.000  -0.000   0.000  -0.000
150        0.000   0.000   0.000   0.000
151       -0.000  -0.000   0.000  -0.000
152       -0.000   0.000   0.000  -0.000
153       -0.000  -0.000   0.000  -0.000
154        0.000  -0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.002   0.000  -0.002
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160       -0.000  -0.002   0.000  -0.002
161       -0.000  -0.002   0.000  -0.002
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164       -0.000  -0.002   0.000  -0.002
165       -0.000  -0.000   0.000  -0.000
166        0.000   0.000   0.000   0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.001  -0.001   0.000  -0.001
174       -0.000  -0.000   0.000  -0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.001  -0.001   0.000  -0.002
177       -0.000  -0.000   0.000  -0.000
178       -0.001  -0.001   0.000  -0.001
179       -0.001  -0.001   0.000  -0.002
180       -0.000  -0.000   0.000  -0.000
181       -0.000   0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000   0.000   0.000   0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191        0.000   0.000   0.000   0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000   0.000   0.000   0.000
197        0.000   0.000   0.000   0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000  -0.000   0.000  -0.000
200       -0.000  -0.000   0.000  -0.000
201       -0.000  -0.000   0.000  -0.000
202       -0.000  -0.000   0.000  -0.000
203       -0.000  -0.000   0.000  -0.000
204       -0.000  -0.000   0.000  -0.000
205       -0.000  -0.002   0.000  -0.003
206        0.000  -0.000   0.000  -0.000
207        0.000  -0.000   0.000  -0.000
208       -0.000  -0.003   0.000  -0.003
209       -0.000  -0.004   0.000  -0.004
210        0.000  -0.000   0.000  -0.000
211        0.000  -0.000   0.000  -0.000
212       -0.000  -0.003   0.000  -0.003
213       -0.000  -0.000   0.000  -0.000
214       -0.000  -0.003   0.000  -0.004
215       -0.000  -0.000   0.000  -0.000
216        0.008   0.660   0.000   0.667
------------------------------------------------
tot        0.004   0.622   1.167   1.793
 

 total amount of memory used by VASP on root node   192832. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41978. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      48600. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      337.604
                            User time (sec):      333.961
                          System time (sec):        3.643
                         Elapsed time (sec):      340.319
  
                   Maximum memory used (kb):      482496.
                   Average memory used (kb):           0.
  
                          Minor page faults:       116147
                          Major page faults:            8
                 Voluntary context switches:         7094
