 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.24  20:27:49
 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 Co 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     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 Co 02Aug2007                  :
 energy of atom  1       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  5       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Co  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: Co  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.402  0.107  0.303- 123 1.93 119 1.93 109 1.97 151 2.26 147 2.26
   2  0.099  0.894  0.698- 120 1.92 124 1.94 110 1.98 152 2.21 148 2.26
   3  0.250  0.196  0.303- 115 1.94 121 1.94 111 1.97 147 2.26 149 2.26
   4  0.251  0.803  0.697- 116 1.92 122 1.93 112 1.97 148 2.25 150 2.25
   5  0.098  0.196  0.392- 125 1.94 118 1.94 113 1.98 149 2.25 145 2.25
   6  0.401  0.803  0.607- 117 1.93 126 1.93 114 1.97 150 2.25 146 2.26
   7  0.902  0.107  0.303- 141 1.94 137 1.94 127 1.97 153 2.25 145 2.26
   8  0.597  0.893  0.697- 142 1.93 138 1.93 128 1.97 154 2.25 146 2.25
   9  0.750  0.196  0.303- 139 1.93 133 1.94 129 1.97 155 2.26 153 2.26
  10  0.749  0.804  0.698- 140 1.92 134 1.94 130 1.98 156 2.21 154 2.26
  11  0.599  0.197  0.393- 143 1.94 136 1.94 131 1.97 155 2.26 151 2.26
  12  0.900  0.800  0.600- 169 1.64 135 1.96 144 1.96 132 2.05 156 2.55 152 2.55
  13  0.315  0.379  0.388-  49 1.09
  14  0.185  0.620  0.612-  50 1.09
  15  0.122  0.112  0.491-  51 1.09
  16  0.379  0.888  0.509-  52 1.09
  17  0.376  0.009  0.121-  53 1.09
  18  0.124  0.989  0.877-  54 1.09
  19  0.184  0.110  0.119-  55 1.09
  20  0.315  0.889  0.879-  56 1.09
  21  0.379  0.010  0.389-  58 1.09
  22  0.124  0.992  0.613-  57 1.09
  23  0.124  0.379  0.490-  59 1.09
  24  0.375  0.621  0.509-  60 1.09
  25  0.816  0.379  0.388-  85 1.09
  26  0.682  0.620  0.612-  86 1.09
  27  0.622  0.112  0.491-  87 1.09
  28  0.878  0.888  0.510-  88 1.09
  29  0.876  0.009  0.119-  89 1.09
  30  0.624  0.991  0.879-  90 1.09
  31  0.685  0.111  0.121-  91 1.09
  32  0.815  0.888  0.877-  92 1.09
  33  0.879  0.009  0.389-  94 1.09
  34  0.621  0.991  0.612-  93 1.09
  35  0.624  0.379  0.490-  95 1.09
  36  0.877  0.622  0.510-  96 1.09
  37  0.410  0.315  0.393- 115 1.37  49 1.40  47 1.42
  38  0.091  0.685  0.607- 116 1.37  50 1.40  48 1.42
  39  0.287  0.894  0.578- 117 1.37  52 1.40  45 1.42
  40  0.214  0.107  0.422- 118 1.37  51 1.40  46 1.42
  41  0.002  0.077  0.183- 137 1.38  89 1.40  43 1.42
  42  0.497  0.922  0.816- 138 1.37  90 1.40  44 1.42
  43  0.089  0.106  0.183- 121 1.37  55 1.40  41 1.42
  44  0.410  0.893  0.816- 122 1.37  56 1.40  42 1.42
  45  0.215  0.923  0.607- 124 1.38  57 1.40  39 1.42
  46  0.287  0.078  0.394- 123 1.37  58 1.40  40 1.42
  47  0.497  0.316  0.421- 143 1.37  95 1.40  37 1.42
  48  0.004  0.685  0.578- 144 1.37  96 1.40  38 1.42
  49  0.381  0.377  0.409-  13 1.09  61 1.38  37 1.40
  50  0.119  0.622  0.591-  14 1.09  62 1.38  38 1.40
  51  0.177  0.091  0.468-  15 1.09  63 1.38  40 1.40
  52  0.323  0.909  0.532-  16 1.09  64 1.38  39 1.40
  53  0.443  0.032  0.122-  17 1.09  65 1.38  77 1.40
  54  0.057  0.967  0.876-  18 1.09  66 1.38  78 1.41
  55  0.118  0.089  0.121-  19 1.09  67 1.38  43 1.40
  56  0.382  0.910  0.878-  20 1.09  68 1.38  44 1.40
  57  0.179  0.969  0.592-  22 1.09  69 1.38  45 1.40
  58  0.324  0.032  0.410-  21 1.09  70 1.38  46 1.40
  59  0.057  0.378  0.468-  23 1.09  71 1.38  83 1.40
  60  0.442  0.622  0.532-  24 1.09  72 1.38  84 1.40
  61  0.441  0.438  0.454- 158 1.38  49 1.38 107 1.42
  62  0.059  0.561  0.545- 157 1.38  50 1.38 108 1.42
  63  0.215  0.045  0.484- 159 1.38  51 1.38  70 1.42
  64  0.287  0.955  0.516- 160 1.38  52 1.38  69 1.42
  65  0.472  0.016  0.061- 161 1.38  53 1.38 103 1.42
  66  0.028  0.983  0.937- 162 1.38  54 1.38 104 1.43
  67  0.058  0.044  0.060- 162 1.38  55 1.38 101 1.42
  68  0.441  0.955  0.939- 161 1.38  56 1.38 102 1.42
  69  0.215  0.984  0.546-  57 1.38 159 1.38  64 1.42
  70  0.287  0.016  0.455- 160 1.38  58 1.38  63 1.42
  71  0.028  0.439  0.484- 157 1.38  59 1.38  97 1.42
  72  0.471  0.561  0.516- 158 1.38  60 1.38  98 1.42
  73  0.911  0.316  0.393- 133 1.37  85 1.40  83 1.42
  74  0.588  0.684  0.607- 134 1.37  86 1.40  84 1.42
  75  0.785  0.894  0.578- 135 1.37  88 1.40  81 1.42
  76  0.714  0.107  0.422- 136 1.37  87 1.40  82 1.42
  77  0.503  0.078  0.184- 119 1.37  53 1.40  79 1.42
  78  0.997  0.920  0.813- 120 1.37  54 1.41  80 1.42
  79  0.590  0.106  0.184- 139 1.37  91 1.40  77 1.42
  80  0.909  0.893  0.814- 140 1.37  92 1.41  78 1.42
  81  0.712  0.922  0.607- 142 1.37  93 1.40  75 1.42
  82  0.787  0.078  0.394- 141 1.37  94 1.40  76 1.42
  83  0.998  0.316  0.421- 125 1.37  59 1.40  73 1.42
  84  0.502  0.684  0.578- 126 1.37  60 1.40  74 1.42
  85  0.882  0.378  0.409-  25 1.09  97 1.38  73 1.40
  86  0.617  0.622  0.591-  26 1.09  98 1.38  74 1.40
  87  0.677  0.091  0.468-  27 1.09  99 1.38  76 1.40
  88  0.822  0.909  0.532-  28 1.09 100 1.38  75 1.40
  89  0.943  0.031  0.121-  29 1.09 101 1.38  41 1.40
  90  0.557  0.968  0.878-  30 1.09 102 1.38  42 1.40
  91  0.618  0.090  0.122-  31 1.09 103 1.38  79 1.40
  92  0.881  0.909  0.876-  32 1.09 104 1.38  80 1.41
  93  0.676  0.969  0.591-  34 1.09 105 1.38  81 1.40
  94  0.823  0.032  0.410-  33 1.09 106 1.38  82 1.40
  95  0.557  0.378  0.468-  35 1.09 107 1.38  47 1.40
  96  0.943  0.623  0.532-  36 1.09 108 1.38  48 1.40
  97  0.942  0.439  0.455- 164 1.38  85 1.38  71 1.42
  98  0.557  0.561  0.545-  86 1.38 163 1.38  72 1.42
  99  0.714  0.045  0.484- 165 1.38  87 1.38 106 1.42
 100  0.786  0.955  0.517- 166 1.38  88 1.38 105 1.42
 101  0.972  0.015  0.060- 167 1.38  89 1.38  67 1.42
 102  0.528  0.984  0.939- 168 1.38  90 1.38  68 1.42
 103  0.559  0.045  0.061- 168 1.38  91 1.38  65 1.42
 104  0.941  0.954  0.937- 167 1.38  92 1.38  66 1.43
 105  0.714  0.984  0.546- 165 1.38  93 1.38 100 1.42
 106  0.786  0.016  0.455- 166 1.38  94 1.38  99 1.42
 107  0.528  0.439  0.483- 163 1.38  95 1.38  61 1.42
 108  0.972  0.562  0.517- 164 1.38  96 1.38  62 1.42
 109  0.428  0.209  0.354- 115 1.33 143 1.33   1 1.97
 110  0.074  0.791  0.646- 144 1.32 116 1.33   2 1.98
 111  0.250  0.145  0.354- 123 1.33 118 1.33   3 1.97
 112  0.251  0.855  0.646- 117 1.33 124 1.33   4 1.97
 113  0.073  0.145  0.290- 121 1.33 137 1.33   5 1.98
 114  0.427  0.855  0.709- 138 1.33 122 1.33   6 1.97
 115  0.369  0.247  0.351- 109 1.33  37 1.37   3 1.94
 116  0.132  0.753  0.649- 110 1.33  38 1.37   4 1.92
 117  0.306  0.851  0.604- 112 1.33  39 1.37   6 1.93
 118  0.194  0.149  0.396- 111 1.33  40 1.37   5 1.94
 119  0.496  0.104  0.253- 131 1.33  77 1.37   1 1.93
 120  0.004  0.894  0.746- 132 1.33  78 1.37   2 1.92
 121  0.131  0.148  0.251- 113 1.33  43 1.37   3 1.94
 122  0.369  0.851  0.748- 114 1.33  44 1.37   4 1.93
 123  0.307  0.104  0.351- 111 1.33  46 1.37   1 1.93
 124  0.195  0.897  0.650- 112 1.33  45 1.38   2 1.94
 125  0.005  0.247  0.395- 127 1.33  83 1.37   5 1.94
 126  0.495  0.753  0.604- 128 1.33  84 1.37   6 1.93
 127  0.928  0.209  0.354- 125 1.33 133 1.33   7 1.97
 128  0.572  0.791  0.646- 126 1.33 134 1.33   8 1.97
 129  0.750  0.146  0.354- 136 1.33 141 1.33   9 1.97
 130  0.748  0.854  0.646- 135 1.32 142 1.33  10 1.98
 131  0.573  0.145  0.291- 139 1.33 119 1.33  11 1.97
 132  0.926  0.853  0.707- 120 1.33 140 1.34  12 2.05
 133  0.869  0.247  0.351- 127 1.33  73 1.37   9 1.94
 134  0.629  0.753  0.650- 128 1.33  74 1.37  10 1.94
 135  0.804  0.852  0.605- 130 1.32  75 1.37  12 1.96
 136  0.694  0.149  0.396- 129 1.33  76 1.37  11 1.94
 137  0.995  0.103  0.251- 113 1.33  41 1.38   7 1.94
 138  0.504  0.896  0.748- 114 1.33  42 1.37   8 1.93
 139  0.631  0.148  0.252- 131 1.33  79 1.37   9 1.93
 140  0.868  0.852  0.746- 132 1.34  80 1.37  10 1.92
 141  0.807  0.104  0.351- 129 1.33  82 1.37   7 1.94
 142  0.692  0.896  0.649- 130 1.33  81 1.37   8 1.93
 143  0.505  0.247  0.395- 109 1.33  47 1.37  11 1.94
 144  0.997  0.753  0.605- 110 1.32  48 1.37  12 1.96
 145  0.000  0.111  0.388-   5 2.25   7 2.26
 146  0.499  0.889  0.611-   8 2.25   6 2.26
 147  0.306  0.111  0.222-   3 2.26   1 2.26
 148  0.194  0.887  0.778-   4 2.25   2 2.26
 149  0.194  0.277  0.387-   5 2.25   3 2.26
 150  0.306  0.722  0.611-   6 2.25   4 2.25
 151  0.500  0.112  0.389-  11 2.26   1 2.26
 152  0.007  0.908  0.625-   2 2.21  12 2.55
 153  0.806  0.111  0.222-   7 2.25   9 2.26
 154  0.694  0.890  0.778-   8 2.25  10 2.26
 155  0.695  0.277  0.388-  11 2.26   9 2.26
 156  0.805  0.717  0.625-  10 2.21  12 2.55
 157  0.087  0.500  0.529-  62 1.38  71 1.38
 158  0.412  0.500  0.471-  72 1.38  61 1.38
 159  0.179  0.029  0.529-  63 1.38  69 1.38
 160  0.323  0.971  0.471-  64 1.38  70 1.38
 161  0.413  0.971  0.000-  68 1.38  65 1.38
 162  0.086  0.028  0.998-  66 1.38  67 1.38
 163  0.586  0.500  0.529- 107 1.38  98 1.38
 164  0.914  0.500  0.471- 108 1.38  97 1.38
 165  0.678  0.029  0.529- 105 1.38  99 1.38
 166  0.822  0.971  0.471- 100 1.38 106 1.38
 167  0.913  0.970  0.998- 104 1.38 101 1.38
 168  0.587  0.029  1.000- 102 1.38 103 1.38
 169  0.879  0.758  0.516-  12 1.64
 

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      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.032287  0.003765  0.006491      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    470
   number of dos      NEDOS =    301   number of ions     NIONS =    169
   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=  20281
   dimension x,y,z NGX =   120 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   240 NGYF=  336 NGZF=  336
   support grid    NGXF=   240 NGYF=  336 NGZF=  336
   ions per type =              12  24  72  36  12  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.88, 12.46, 12.46 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.76, 24.93, 24.92 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   115 NGY =  167 NGZ =  167
 SYSTEM =  unknown system                          
 POSCAR =  Co  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.  28.79 41.66 41.68*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
 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=  -0.548E-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 =  58.93  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   9.00  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
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     762.0000    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 =  0.53E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      39.35       265.58
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.795121  1.502561  8.601844  0.632218
  Thomas-Fermi vector in A             =   1.901387
 
 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           89
 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 :     6650.89
      direct lattice vectors                 reciprocal lattice vectors
    15.485900000  0.000000000  0.000000000     0.064574871  0.007529251  0.012982971
    -2.595037342 22.256423635  0.000000000     0.000000000  0.044930849  0.025878647
    -2.583796710-11.114364558 19.296906132     0.000000000  0.000000000  0.051821779

  length of vectors
    15.485900000 22.407200000 22.418200000     0.066296012  0.051850608  0.051821779


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6650.89
      direct lattice vectors                 reciprocal lattice vectors
    15.485900000  0.000000000  0.000000000     0.064574871  0.007529251  0.012982971
    -2.595037342 22.256423635  0.000000000     0.000000000  0.044930849  0.025878647
    -2.583796710-11.114364558 19.296906132     0.000000000  0.000000000  0.051821779

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.03228744  0.00376463  0.00649149       0.500
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.40205538  0.10691066  0.30338387
   0.09945130  0.89391026  0.69772998
   0.25012587  0.19601879  0.30258115
   0.25053974  0.80324542  0.69672723
   0.09837164  0.19617833  0.39193226
   0.40142314  0.80344439  0.60707193
   0.90187851  0.10678615  0.30296359
   0.59720843  0.89326265  0.69671117
   0.75021816  0.19638558  0.30312579
   0.74882809  0.80363398  0.69776263
   0.59861290  0.19661807  0.39276244
   0.89973839  0.80010778  0.60040298
   0.31528949  0.37888352  0.38801609
   0.18484187  0.62035484  0.61151046
   0.12195632  0.11159933  0.49078126
   0.37850836  0.88796121  0.50896034
   0.37600518  0.00923820  0.12080486
   0.12365706  0.98915376  0.87729037
   0.18424608  0.11026400  0.11920719
   0.31544036  0.88852423  0.87947103
   0.37907321  0.00951853  0.38852860
   0.12368202  0.99234812  0.61263603
   0.12438868  0.37918578  0.49001897
   0.37526675  0.62078741  0.50903652
   0.81577315  0.37936651  0.38848300
   0.68240138  0.62031411  0.61241320
   0.62171756  0.11184853  0.49077194
   0.87751210  0.88765476  0.50988433
   0.87564704  0.00864769  0.11942173
   0.62381854  0.99071708  0.87934303
   0.68457310  0.11104393  0.12057736
   0.81460580  0.88803656  0.87740490
   0.87882602  0.00936968  0.38891882
   0.62080385  0.99141869  0.61173848
   0.62400481  0.37947258  0.49012002
   0.87672382  0.62198174  0.50995170
   0.41045979  0.31536577  0.39291532
   0.09050729  0.68463972  0.60682837
   0.28670531  0.89375784  0.57829426
   0.21411307  0.10664153  0.42193137
   0.00249017  0.07712601  0.18306302
   0.49701656  0.92211866  0.81571677
   0.08941334  0.10551594  0.18299358
   0.41031602  0.89341740  0.81574579
   0.21493536  0.92299744  0.60745282
   0.28673814  0.07821310  0.39354962
   0.49735980  0.31550559  0.42142455
   0.00372885  0.68466632  0.57839686
   0.38142447  0.37745501  0.40903811
   0.11888207  0.62229273  0.59069780
   0.17746949  0.09060733  0.46813878
   0.32336043  0.90942301  0.53181841
   0.44290034  0.03173348  0.12230873
   0.05677907  0.96666474  0.87581345
   0.11806496  0.08931331  0.12070640
   0.38153840  0.90950025  0.87788581
   0.17890131  0.96948835  0.59152850
   0.32358806  0.03210413  0.40961074
   0.05747396  0.37769182  0.46759931
   0.44195927  0.62224195  0.53181271
   0.44082496  0.43849791  0.45435574
   0.05895684  0.56149195  0.54541334
   0.21459461  0.04540759  0.48391436
   0.28674546  0.95483179  0.51612315
   0.47198214  0.01605269  0.06137512
   0.02758825  0.98275936  0.93678489
   0.05828331  0.04419683  0.05973652
   0.44117329  0.95478014  0.93877173
   0.21527119  0.98442396  0.54565483
   0.28659092  0.01625014  0.45476824
   0.02822567  0.43868142  0.48362364
   0.47092547  0.56120427  0.51599982
   0.91071148  0.31559424  0.39310291
   0.58826509  0.68435711  0.60740151
   0.78483193  0.89357715  0.57840567
   0.71418644  0.10674057  0.42215938
   0.50288427  0.07774688  0.18439899
   0.99677421  0.92044653  0.81348222
   0.58972422  0.10619329  0.18432748
   0.90947029  0.89288003  0.81351176
   0.71239404  0.92213362  0.60688278
   0.78669668  0.07814588  0.39370923
   0.99760280  0.31551915  0.42141211
   0.50181510  0.68439238  0.57828648
   0.88190038  0.37783837  0.40943869
   0.61653004  0.62202170  0.59137511
   0.67726262  0.09074299  0.46829528
   0.82237198  0.90948121  0.53241903
   0.94254589  0.03106980  0.12082766
   0.55694435  0.96817394  0.87781170
   0.61845934  0.09010405  0.12217917
   0.88073629  0.90902330  0.87588341
   0.67621066  0.96853219  0.59085275
   0.82331883  0.03200707  0.40991752
   0.55704820  0.37775287  0.46756770
   0.94324728  0.62275556  0.53241385
   0.94152471  0.43880730  0.45478275
   0.55731867  0.56122783  0.54543148
   0.71407639  0.04546726  0.48410403
   0.78572931  0.95484689  0.51663204
   0.97161923  0.01527275  0.05978990
   0.52786291  0.98379676  0.93872820
   0.55870073  0.04498639  0.06131760
   0.94050369  0.95387887  0.93682479
   0.71362862  0.98410219  0.54562322
   0.78613170  0.01629239  0.45514706
   0.52754418  0.43861227  0.48344019
   0.97221120  0.56167302  0.51652011
   0.42752859  0.20894470  0.35396192
   0.07413510  0.79142116  0.64557758
   0.25022142  0.14537387  0.35411583
   0.25063838  0.85501875  0.64614037
   0.07270831  0.14464537  0.28952880
   0.42700871  0.85450700  0.70926499
   0.36937904  0.24716322  0.35071995
   0.13195735  0.75287632  0.64872213
   0.30648828  0.85137205  0.60414762
   0.19379422  0.14858504  0.39562871
   0.49581105  0.10376390  0.25253116
   0.00430540  0.89379749  0.74553661
   0.13077804  0.14773349  0.25117757
   0.36919890  0.85113125  0.74763228
   0.30679673  0.10406820  0.35123610
   0.19485530  0.89709264  0.64982697
   0.00478098  0.24731901  0.39516490
   0.49489240  0.75259265  0.60416058
   0.92755494  0.20902694  0.35371992
   0.57177399  0.79093870  0.64614192
   0.75047312  0.14556183  0.35447962
   0.74798137  0.85397844  0.64559209
   0.57304429  0.14526522  0.29078444
   0.92640629  0.85331373  0.70684129
   0.86946882  0.24741790  0.35079717
   0.62948144  0.75259218  0.64980417
   0.80433534  0.85180007  0.60478970
   0.69406734  0.14884678  0.39603136
   0.99539097  0.10320954  0.25129780
   0.50401961  0.89625190  0.74759756
   0.63102130  0.14838149  0.25241041
   0.86789940  0.85155687  0.74557392
   0.80685674  0.10403619  0.35138794
   0.69182537  0.89573506  0.64875944
   0.50468544  0.24738694  0.39547998
   0.99734138  0.75278959  0.60480058
   0.00027180  0.11120995  0.38812077
   0.49934919  0.88881716  0.61137469
   0.30590281  0.11082748  0.22210296
   0.19431944  0.88716026  0.77787755
   0.19425935  0.27699576  0.38739371
   0.30569852  0.72242339  0.61142237
   0.50035843  0.11155137  0.38887374
   0.00720897  0.90808040  0.62500848
   0.80557335  0.11092895  0.22216670
   0.69400990  0.89036989  0.77788428
   0.69459175  0.27744258  0.38811662
   0.80475583  0.71685120  0.62511213
   0.08690403  0.50005786  0.52889929
   0.41249701  0.49976941  0.47057388
   0.17872808  0.02928673  0.52915736
   0.32254181  0.97083748  0.47071069
   0.41309663  0.97110079  0.00008913
   0.08607874  0.02786306  0.99815172
   0.58589209  0.49997587  0.52878010
   0.91353869  0.50029443  0.47138230
   0.67779049  0.02926239  0.52925168
   0.82193770  0.97106312  0.47149994
   0.91283037  0.97017783  0.99824500
   0.58670637  0.02878072  0.99998932
   0.87850847  0.75775161  0.51556710
 
 position of ions in cartesian coordinates  (Angst):
   5.16487000 -0.99247000  5.85437000
  -2.58243000 12.14042000 13.46403000
   2.58294000  0.99968000  5.83888000
  -0.00482000 10.13369000 13.44468000
   0.00161000  0.01015000  7.56308000
   2.56288000 11.13458000 11.71461000
  12.90649000 -0.99057000  5.84626000
   5.13010000 12.13733000 13.44437000
  10.32496000  1.00179000  5.84939000
   7.70794000 10.13083000 13.46466000
   7.74501000  0.01071000  7.57910000
  10.30563000 11.13444000 11.58592000
   2.89677000  4.12004000  7.48751000
  -0.32742000  7.01033000 11.80026000
   0.33092000 -2.97092000  9.47056000
   2.24220000 14.10607000  9.82136000
   5.48667000 -1.13706000  2.33116000
  -2.91869000 12.26450000 16.92899000
   2.25907000  1.12917000  2.30033000
   0.30675000 10.00061000 16.97107000
   4.84171000 -4.10640000  7.49740000
  -2.24278000 15.27706000 11.82198000
  -0.32384000  2.99307000  9.45585000
   2.88513000  8.15889000  9.82283000
  10.64475000  4.12560000  7.49652000
   7.37551000  6.99939000 11.81768000
   8.06955000 -2.96527000  9.47038000
   9.96813000 14.08898000  9.83919000
  13.22918000 -1.13483000  2.30447000
   4.81740000 12.27648000 16.96860000
  10.00152000  1.13130000  2.32677000
   8.04338000 10.01272000 16.93120000
  12.58021000 -4.11405000  7.50493000
   5.46033000 15.26635000 11.80466000
   7.41216000  2.99833000  9.45780000
  10.64518000  8.17530000  9.84049000
   4.52274000  2.65191000  7.58205000
  -1.94300000  8.49312000 11.70991000
   0.62636000 13.46448000 11.15929000
   1.94881000 -2.31604000  8.14197000
  -0.63458000 -0.31808000  3.53255000
   3.19617000 11.45689000 15.74081000
   0.63801000  0.31455000  3.53121000
   1.92794000 10.81778000 15.74137000
  -0.63628000 13.79117000 11.72196000
   3.22058000 -2.63331000  7.59429000
   5.79444000  2.33816000  8.13219000
  -3.21345000  8.80971000 11.16127000
   3.87032000  3.85460000  7.89317000
  -1.30012000  7.28478000 11.39864000
   1.30357000 -3.18647000  9.03363000
   1.27343000 14.32968000 10.26245000
   6.46034000 -0.65311000  2.36018000
  -3.89218000 11.78039000 16.90049000
   1.28469000  0.64622000  2.32926000
   1.28000000 10.48508000 16.94048000
  -1.27380000 15.00288000 11.41467000
   3.86939000 -3.83804000  7.90422000
  -1.29827000  3.20900000  9.02322000
   3.85530000  7.93812000 10.26234000
   4.51469000  4.70952000  8.76766000
  -1.95333000  6.43488000 10.52479000
   1.95502000 -4.36779000  9.33805000
   0.62913000 15.51476000  9.95958000
   7.10883000 -0.32487000  1.18435000
  -4.54353000 11.46094000 18.07705000
   0.63353000  0.31973000  1.15273000
   1.92868000 10.81614000 18.11539000
  -0.63081000 15.84515000 10.52945000
   3.22092000 -4.69279000  8.77562000
  -1.95088000  4.38831000  9.33244000
   4.50312000  6.75539000  9.95720000
  12.26851000  2.65491000  7.58567000
   5.76448000  8.48046000 11.72097000
   8.34048000 13.45922000 11.16144000
   9.69205000 -2.31637000  8.14637000
   7.10941000 -0.31911000  3.55833000
  10.94548000 11.44451000 15.69769000
   8.38057000  0.31480000  3.55695000
   9.66496000 10.83065000 15.69826000
   7.07103000 13.77828000 11.71096000
  10.96265000 -2.63658000  7.59737000
  13.54115000  2.33860000  8.13195000
   4.50086000  8.80484000 11.15914000
  11.61861000  3.85868000  7.90090000
   6.40536000  7.27122000 11.41171000
   9.04256000 -3.18519000  9.03665000
   8.99937000 14.32430000 10.27404000
  14.20335000 -0.65142000  2.33160000
   3.84425000 11.79177000 16.93905000
   9.02789000  0.64745000  2.35768000
   9.01694000 10.49672000 16.90184000
   6.43171000 14.98911000 11.40163000
  11.60763000 -3.84361000  7.91014000
   6.43801000  3.21071000  9.02261000
  11.61531000  7.94287000 10.27394000
  12.26657000  4.71166000  8.77590000
   5.76489000  6.42880000 10.52514000
   9.68930000 -4.36857000  9.34171000
   8.35499000 15.50944000  9.96940000
  14.85228000 -0.32461000  1.15376000
   3.19596000 11.46243000 18.11455000
   8.37681000  0.31973000  1.18324000
   9.66863000 10.81772000 18.07782000
   7.08762000 15.83834000 10.52884000
  10.95567000 -4.69606000  8.78293000
   5.78217000  4.38881000  9.32890000
  12.26342000  6.76004000  9.96724000
   5.16388000  0.71630000  6.83037000
  -2.57376000 10.43902000 12.45765000
   2.58269000 -0.70027000  6.83334000
  -0.00694000 11.84822000 12.46851000
   0.00251000  0.00136000  5.58701000
   2.56254000 11.13524000 13.68662000
   4.17258000  1.60294000  6.76781000
  -1.58643000  9.54620000 12.51833000
   0.97591000 12.23378000 11.65818000
   1.59327000 -1.09019000  7.63441000
   6.75632000 -0.49731000  4.87307000
  -4.17908000 11.60657000 14.38655000
   0.99285000  0.49634000  4.84695000
   1.57693000 10.63368000 14.42699000
   3.57344000 -1.58758000  6.77777000
  -0.98950000 12.74366000 12.53965000
  -1.58879000  1.11243000  7.62546000
   4.14982000 10.03516000 11.65843000
  12.90765000  0.72082000  6.82570000
   5.13242000 10.42201000 12.46854000
  10.32811000 -0.70013000  6.84036000
   7.69898000 11.83116000 12.45793000
   7.74581000  0.00120000  5.61124000
  10.30552000 11.13562000 13.63985000
  11.91606000  1.60775000  6.76930000
   6.11612000  9.52785000 12.53921000
   8.68275000 12.23617000 11.67057000
   9.33873000 -1.08884000  7.64218000
  14.49739000 -0.49594000  4.84927000
   3.54775000 11.63829000 14.42632000
   8.73470000  0.49706000  4.87074000
   9.30397000 10.66603000 14.38727000
  11.31701000 -1.58998000  6.78070000
   6.71281000 12.72531000 12.51905000
   6.15169000  1.11044000  7.63154000
  11.92853000 10.03243000 11.67078000
  -1.28721000 -1.83858000  7.48953000
   3.84669000 12.98685000 11.79764000
   3.87571000 -0.00191000  4.28590000
  -1.30288000 11.09940000 15.01063000
   1.28852000  1.85930000  7.47550000
   1.27951000  9.28299000 11.79856000
   6.45425000 -1.83935000  7.50406000
  -3.85976000 13.26405000 12.06073000
  11.61313000 -0.00036000  4.28713000
   6.42693000 11.17076000 15.01076000
   9.03359000  1.86121000  7.48945000
   8.98695000  9.00682000 12.06273000
  -1.31845000  5.25112000 10.20612000
   3.87510000  5.89295000  9.08062000
   1.32453000 -5.22943000 10.21110000
   1.25927000 16.37572000  9.08326000
   3.87690000 21.61224000  0.00172000
  -1.31832000-10.47369000 19.26124000
   6.40935000  5.25062000 10.20382000
  11.63073000  5.89565000  9.09622000
   9.05278000 -5.23102000 10.21292000
   8.99024000 16.37197000  9.09849000
   9.03909000 10.49783000 19.26304000
   6.42722000-10.47369000 19.29670000
  10.30598000 11.13464000  9.94885000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  179123
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:  179090

 maximum and minimum number of plane-waves per node :     17930    17895

 maximum number of plane-waves:    179123
 maximum index in each direction: 
   IXMAX=   28   IYMAX=   41   IZMAX=   41
   IXMIN=  -29   IYMIN=  -41   IZMIN=  -41

 NGX is ok and might be reduce to 116
 NGY is ok and might be reduce to 166
 NGZ is ok and might be reduce to 166

 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   359365. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      79465. kBytes
   fftplans  :      20934. kBytes
   grid      :      65286. kBytes
   one-center:        528. kBytes
   wavefun   :     163152. kBytes
 
     INWAV:  cpu time   37.6057: real time   37.7647
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 57   NGY = 83   NGZ = 83
  (NGX  =240   NGY  =336   NGZ  =336)
  gives a total of 392673 points

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


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


 Maximum index for augmentation-charges          838 (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 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0146: real time    0.0146


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


    POTLOK:  cpu time    1.4862: real time    1.4869
    SETDIJ:  cpu time    0.0518: real time    0.0519
    TRIAL :  cpu time   58.0079: real time   58.0868
    CORREC:  cpu time   18.1321: real time   18.1479
    CHARGE:  cpu time    3.2941: real time    3.2970
    --------------------------------------------
      LOOP:  cpu time   81.0356: real time   81.1348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1221881E+04  (-0.9843728E-06)
 number of electron     762.0000067 magnetization      -2.0000004
 augmentation part       74.1110738 magnetization      -1.0023537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       405.67072743
  Ewald energy   TEWEN  =     91186.68817988
  -Hartree energ DENC   =   -127040.16311813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2600.11204765
  PAW double counting   =     72473.21829625   -73240.76342410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8322.05690522
  atomic energy  EATOM  =     40715.41288632
  ---------------------------------------------------
  free energy    TOTEN  =     -1221.88130991 eV

  energy without entropy =    -1221.88130991  energy(sigma->0) =    -1221.88130991


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




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


    POTLOK:  cpu time    1.2108: real time    1.2117
    SETDIJ:  cpu time    0.0570: real time    0.0570
    TRIAL :  cpu time   56.6315: real time   56.7505
    CORREC:  cpu time   15.5367: real time   15.5489
    CHARGE:  cpu time    3.3320: real time    3.3375
    --------------------------------------------
      LOOP:  cpu time   76.7689: real time   76.9068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9753567E-06  (-0.4478525E-06)
 number of electron     762.0000067 magnetization      -2.0000004
 augmentation part       74.1111378 magnetization      -1.0023502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       405.67072743
  Ewald energy   TEWEN  =     91186.68817988
  -Hartree energ DENC   =   -127040.14105500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2600.11209513
  PAW double counting   =     72473.21619256   -73240.75834598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8322.08199124
  atomic energy  EATOM  =     40715.41288632
  ---------------------------------------------------
  free energy    TOTEN  =     -1221.88131089 eV

  energy without entropy =    -1221.88131089  energy(sigma->0) =    -1221.88131089


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


  average scaling for gradient   0.9956


 average (electrostatic) potential at core
  the test charge radii are     1.0452  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -90.8817       2 -90.9805       3 -90.8820       4 -90.9056       5 -90.8890
       6 -90.8862       7 -90.8864       8 -90.9054       9 -90.8858      10 -90.9818
      11 -90.8798      12 -92.5969      13 -40.7781      14 -40.8185      15 -40.7748
      16 -40.7647      17 -40.8054      18 -40.9084      19 -40.8495      20 -40.8129
      21 -40.7796      22 -40.6519      23 -40.8000      24 -40.7639      25 -40.7858
      26 -40.6502      27 -40.7967      28 -40.6755      29 -40.8494      30 -40.8133
      31 -40.8063      32 -40.9077      33 -40.7876      34 -40.8196      35 -40.7718
      36 -40.6761      37 -58.1701      38 -58.2441      39 -58.1590      40 -58.1730
      41 -58.2411      42 -58.2026      43 -58.2405      44 -58.2030      45 -58.1509
      46 -58.1700      47 -58.1703      48 -58.2475      49 -57.4197      50 -57.4706
      51 -57.4186      52 -57.4029      53 -57.4483      54 -57.5873      55 -57.5161
      56 -57.4552      57 -57.3442      58 -57.4207      59 -57.4481      60 -57.4035
      61 -58.9716      62 -59.0252      63 -58.9715      64 -58.9596      65 -59.0031
      66 -59.1696      67 -59.0767      68 -59.0100      69 -58.9314      70 -58.9727
      71 -59.0017      72 -58.9592      73 -58.1898      74 -58.1501      75 -58.2463
      76 -58.1878      77 -58.1906      78 -58.3817      79 -58.1906      80 -58.3819
      81 -58.2449      82 -58.1899      83 -58.1913      84 -58.1598      85 -57.4430
      86 -57.3409      87 -57.4449      88 -57.4250      89 -57.5170      90 -57.4546
      91 -57.4477      92 -57.5875      93 -57.4727      94 -57.4433      95 -57.4146
      96 -57.4265      97 -58.9979      98 -58.9292      99 -58.9992     100 -59.0124
     101 -59.0772     102 -59.0097     103 -59.0030     104 -59.1698     105 -59.0260
     106 -58.9974     107 -58.9690     108 -59.0137     109 -73.6411     110 -73.8162
     111 -73.6393     112 -73.6446     113 -73.6814     114 -73.6618     115 -73.1825
     116 -73.2803     117 -73.1876     118 -73.1794     119 -73.1937     120 -73.4400
     121 -73.2160     122 -73.2135     123 -73.1843     124 -73.1883     125 -73.1936
     126 -73.1878     127 -73.6505     128 -73.6441     129 -73.6538     130 -73.8178
     131 -73.6520     132 -73.9316     133 -73.1925     134 -73.1892     135 -73.3480
     136 -73.1918     137 -73.2148     138 -73.2136     139 -73.1953     140 -73.4400
     141 -73.1929     142 -73.2802     143 -73.1802     144 -73.3477     145 -98.5624
     146 -98.5625     147 -98.5590     148 -98.5703     149 -98.5618     150 -98.5629
     151 -98.5490     152 -98.1579     153 -98.5627     154 -98.5708     155 -98.5516
     156 -98.1600     157 -80.4760     158 -80.4327     159 -80.4190     160 -80.4344
     161 -80.4743     162 -80.5818     163 -80.4180     164 -80.4559     165 -80.4758
     166 -80.4555     167 -80.5813     168 -80.4750     169 -78.6572
 
 
 
 E-fermi :  -2.6422     XC(G=0):  -3.1621     alpha+bet : -2.4880


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4976      1.00000
      2     -26.4158      1.00000
      3     -26.3983      1.00000
      4     -26.3978      1.00000
      5     -26.3677      1.00000
      6     -26.3661      1.00000
      7     -26.1676      1.00000
      8     -26.0970      1.00000
      9     -26.0394      1.00000
     10     -26.0002      1.00000
     11     -25.9833      1.00000
     12     -25.9527      1.00000
     13     -25.9403      1.00000
     14     -25.8573      1.00000
     15     -25.8532      1.00000
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    149     -10.4864      1.00000
    150     -10.4601      1.00000
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    153     -10.3671      1.00000
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    160     -10.1629      1.00000
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    400      -0.9535      0.00000
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    420       1.0029      0.00000
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    423       1.0360      0.00000
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    468       2.6615      0.00000
    469       2.6981      0.00000
    470       2.7494      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5007      1.00000
      2     -26.4158      1.00000
      3     -26.3996      1.00000
      4     -26.3986      1.00000
      5     -26.3663      1.00000
      6     -26.3664      1.00000
      7     -26.1540      1.00000
      8     -26.0613      1.00000
      9     -26.0259      1.00000
     10     -26.0001      1.00000
     11     -25.9617      1.00000
     12     -25.9515      1.00000
     13     -25.9419      1.00000
     14     -25.8997      1.00000
     15     -25.8562      1.00000
     16     -25.8503      1.00000
     17     -25.8425      1.00000
     18     -25.8196      1.00000
     19     -25.6268      1.00000
     20     -25.5446      1.00000
     21     -25.5255      1.00000
     22     -25.5245      1.00000
     23     -25.4944      1.00000
     24     -25.4944      1.00000
     25     -21.4213      1.00000
     26     -21.0142      1.00000
     27     -20.8725      1.00000
     28     -20.8584      1.00000
     29     -20.8427      1.00000
     30     -20.8328      1.00000
     31     -20.8122      1.00000
     32     -20.8073      1.00000
     33     -20.8021      1.00000
     34     -20.7921      1.00000
     35     -20.7817      1.00000
     36     -20.7159      1.00000
     37     -20.6832      1.00000
     38     -20.4771      1.00000
     39     -20.3926      1.00000
     40     -20.3867      1.00000
     41     -20.3816      1.00000
     42     -20.3464      1.00000
     43     -20.3391      1.00000
     44     -19.8867      1.00000
     45     -19.8158      1.00000
     46     -19.8077      1.00000
     47     -19.7952      1.00000
     48     -19.7637      1.00000
     49     -19.7512      1.00000
     50     -18.3942      1.00000
     51     -18.3598      1.00000
     52     -18.3465      1.00000
     53     -18.3090      1.00000
     54     -18.3060      1.00000
     55     -18.2706      1.00000
     56     -18.2519      1.00000
     57     -18.1710      1.00000
     58     -18.1401      1.00000
     59     -18.1254      1.00000
     60     -18.1198      1.00000
     61     -18.1119      1.00000
     62     -18.0672      1.00000
     63     -18.0644      1.00000
     64     -17.9937      1.00000
     65     -17.9742      1.00000
     66     -17.9170      1.00000
     67     -17.8429      1.00000
     68     -17.8321      1.00000
     69     -17.8211      1.00000
     70     -17.8104      1.00000
     71     -17.8020      1.00000
     72     -17.7401      1.00000
     73     -17.7238      1.00000
     74     -17.3252      1.00000
     75     -17.2544      1.00000
     76     -17.2304      1.00000
     77     -17.2206      1.00000
     78     -17.1750      1.00000
     79     -17.1556      1.00000
     80     -16.9705      1.00000
     81     -16.8996      1.00000
     82     -16.8920      1.00000
     83     -16.8791      1.00000
     84     -16.8429      1.00000
     85     -16.8357      1.00000
     86     -15.1433      1.00000
     87     -15.1076      1.00000
     88     -15.0732      1.00000
     89     -15.0604      1.00000
     90     -15.0374      1.00000
     91     -15.0256      1.00000
     92     -14.9966      1.00000
     93     -14.9938      1.00000
     94     -14.9618      1.00000
     95     -14.9544      1.00000
     96     -14.9304      1.00000
     97     -14.9226      1.00000
     98     -14.8108      1.00000
     99     -14.7373      1.00000
    100     -14.7266      1.00000
    101     -14.7194      1.00000
    102     -14.6943      1.00000
    103     -14.6871      1.00000
    104     -13.7231      1.00000
    105     -13.6621      1.00000
    106     -13.6256      1.00000
    107     -13.5955      1.00000
    108     -13.5709      1.00000
    109     -13.5240      1.00000
    110     -13.4700      1.00000
    111     -13.4511      1.00000
    112     -13.4384      1.00000
    113     -13.4020      1.00000
    114     -13.3648      1.00000
    115     -13.3537      1.00000
    116     -13.3181      1.00000
    117     -13.2408      1.00000
    118     -13.2229      1.00000
    119     -13.1711      1.00000
    120     -13.1617      1.00000
    121     -13.1373      1.00000
    122     -12.7002      1.00000
    123     -12.6373      1.00000
    124     -12.6057      1.00000
    125     -12.5697      1.00000
    126     -12.5471      1.00000
    127     -12.5298      1.00000
    128     -12.4849      1.00000
    129     -12.4549      1.00000
    130     -12.4052      1.00000
    131     -12.3702      1.00000
    132     -12.3643      1.00000
    133     -12.3300      1.00000
    134     -11.9741      1.00000
    135     -11.8346      1.00000
    136     -11.7443      1.00000
    137     -11.7079      1.00000
    138     -11.6260      1.00000
    139     -11.5947      1.00000
    140     -11.0850      1.00000
    141     -10.8956      1.00000
    142     -10.7628      1.00000
    143     -10.7252      1.00000
    144     -10.7003      1.00000
    145     -10.6534      1.00000
    146     -10.6314      1.00000
    147     -10.5758      1.00000
    148     -10.4810      1.00000
    149     -10.4557      1.00000
    150     -10.4454      1.00000
    151     -10.4149      1.00000
    152     -10.3884      1.00000
    153     -10.3691      1.00000
    154     -10.3628      1.00000
    155     -10.3449      1.00000
    156     -10.2644      1.00000
    157     -10.2003      1.00000
    158     -10.1937      1.00000
    159     -10.1913      1.00000
    160     -10.1704      1.00000
    161     -10.1565      1.00000
    162     -10.1336      1.00000
    163     -10.1040      1.00000
    164     -10.0940      1.00000
    165     -10.0737      1.00000
    166     -10.0537      1.00000
    167     -10.0191      1.00000
    168      -9.9912      1.00000
    169      -9.9605      1.00000
    170      -9.9309      1.00000
    171      -9.8563      1.00000
    172      -9.8174      1.00000
    173      -9.7596      1.00000
    174      -9.7405      1.00000
    175      -9.6097      1.00000
    176      -9.5851      1.00000
    177      -9.5137      1.00000
    178      -9.5043      1.00000
    179      -9.4726      1.00000
    180      -9.4649      1.00000
    181      -9.4541      1.00000
    182      -9.4487      1.00000
    183      -9.4435      1.00000
    184      -9.4092      1.00000
    185      -9.3895      1.00000
    186      -9.3753      1.00000
    187      -9.3717      1.00000
    188      -9.3430      1.00000
    189      -9.3388      1.00000
    190      -9.3041      1.00000
    191      -9.2751      1.00000
    192      -9.2596      1.00000
    193      -9.2462      1.00000
    194      -8.9251      1.00000
    195      -8.8348      1.00000
    196      -8.8122      1.00000
    197      -8.7975      1.00000
    198      -8.7737      1.00000
    199      -8.7675      1.00000
    200      -8.7417      1.00000
    201      -8.6129      1.00000
    202      -8.5848      1.00000
    203      -8.5707      1.00000
    204      -8.5210      1.00000
    205      -8.5059      1.00000
    206      -8.4795      1.00000
    207      -8.4664      1.00000
    208      -8.4636      1.00000
    209      -8.4328      1.00000
    210      -8.4285      1.00000
    211      -8.4276      1.00000
    212      -8.4197      1.00000
    213      -8.3865      1.00000
    214      -8.3586      1.00000
    215      -8.3384      1.00000
    216      -8.3332      1.00000
    217      -8.3084      1.00000
    218      -8.2941      1.00000
    219      -8.2878      1.00000
    220      -8.2460      1.00000
    221      -8.2218      1.00000
    222      -8.0244      1.00000
    223      -8.0133      1.00000
    224      -7.9861      1.00000
    225      -7.9550      1.00000
    226      -7.9437      1.00000
    227      -7.9185      1.00000
    228      -7.9071      1.00000
    229      -7.8307      1.00000
    230      -7.8043      1.00000
    231      -7.7634      1.00000
    232      -7.7530      1.00000
    233      -7.7462      1.00000
    234      -7.7009      1.00000
    235      -7.6999      1.00000
    236      -7.6714      1.00000
    237      -7.6606      1.00000
    238      -7.6110      1.00000
    239      -7.6073      1.00000
    240      -7.5717      1.00000
    241      -7.5630      1.00000
    242      -7.5113      1.00000
    243      -7.4537      1.00000
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    360      -3.2015      1.00000
    361      -3.1917      1.00000
    362      -3.1789      1.00000
    363      -3.1603      1.00000
    364      -3.1536      1.00000
    365      -3.1317      1.00000
    366      -3.0199      1.00000
    367      -2.9870      1.00000
    368      -2.9721      1.00000
    369      -2.9408      1.00000
    370      -2.9151      1.00000
    371      -2.9090      1.00000
    372      -2.8974      1.00000
    373      -2.8810      1.00000
    374      -2.8315      1.00000
    375      -2.8140      1.00000
    376      -2.7977      1.00000
    377      -2.7969      1.00000
    378      -2.7720      1.00000
    379      -2.7604      1.00000
    380      -2.7229      1.00000
    381      -2.7190      1.00000
    382      -2.7096      1.00000
    383      -2.0809      0.00000
    384      -1.8387      0.00000
    385      -1.8312      0.00000
    386      -1.8150      0.00000
    387      -1.6706      0.00000
    388      -1.6639      0.00000
    389      -1.4233      0.00000
    390      -1.3447      0.00000
    391      -1.3184      0.00000
    392      -1.2580      0.00000
    393      -1.2563      0.00000
    394      -1.2531      0.00000
    395      -1.1946      0.00000
    396      -1.1858      0.00000
    397      -1.1806      0.00000
    398      -1.1764      0.00000
    399      -1.1205      0.00000
    400      -1.0998      0.00000
    401      -0.6470      0.00000
    402      -0.5088      0.00000
    403      -0.4952      0.00000
    404      -0.4787      0.00000
    405      -0.4606      0.00000
    406      -0.4444      0.00000
    407      -0.4216      0.00000
    408      -0.3834      0.00000
    409      -0.3671      0.00000
    410      -0.3565      0.00000
    411      -0.3368      0.00000
    412      -0.3149      0.00000
    413       0.5696      0.00000
    414       0.6603      0.00000
    415       0.6717      0.00000
    416       0.6861      0.00000
    417       0.7221      0.00000
    418       0.7353      0.00000
    419       0.8994      0.00000
    420       0.9793      0.00000
    421       0.9989      0.00000
    422       1.0298      0.00000
    423       1.0377      0.00000
    424       1.0595      0.00000
    425       1.0791      0.00000
    426       1.1193      0.00000
    427       1.1363      0.00000
    428       1.1513      0.00000
    429       1.1781      0.00000
    430       1.1839      0.00000
    431       1.2452      0.00000
    432       1.2554      0.00000
    433       1.4064      0.00000
    434       1.4277      0.00000
    435       1.4553      0.00000
    436       1.4671      0.00000
    437       1.6224      0.00000
    438       1.6712      0.00000
    439       1.7793      0.00000
    440       1.8302      0.00000
    441       1.8492      0.00000
    442       1.8565      0.00000
    443       1.8711      0.00000
    444       1.8791      0.00000
    445       1.8842      0.00000
    446       1.8939      0.00000
    447       1.9195      0.00000
    448       1.9372      0.00000
    449       1.9441      0.00000
    450       1.9683      0.00000
    451       2.0445      0.00000
    452       2.0704      0.00000
    453       2.0871      0.00000
    454       2.1581      0.00000
    455       2.2790      0.00000
    456       2.3287      0.00000
    457       2.3417      0.00000
    458       2.3763      0.00000
    459       2.4204      0.00000
    460       2.4450      0.00000
    461       2.4680      0.00000
    462       2.4886      0.00000
    463       2.5220      0.00000
    464       2.5531      0.00000
    465       2.5775      0.00000
    466       2.6126      0.00000
    467       2.6229      0.00000
    468       2.6765      0.00000
    469       2.7138      0.00000
    470       2.8575      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
 -8.704   0.003   0.068   0.253  -0.026  -9.049   0.002   0.066
  0.003  -8.948   0.134   0.044   0.171   0.002  -9.284   0.129
  0.068   0.134  -8.731  -0.049   0.055   0.066   0.129  -9.075
  0.253   0.044  -0.049  -9.002   0.086   0.244   0.043  -0.047
 -0.026   0.171   0.055   0.086  -8.906  -0.025   0.165   0.053
 -9.049   0.002   0.066   0.244  -0.025  -9.344   0.002   0.063
  0.002  -9.284   0.129   0.043   0.165   0.002  -9.571   0.124
  0.066   0.129  -9.075  -0.047   0.053   0.063   0.124  -9.369
  0.244   0.043  -0.047  -9.336   0.083   0.235   0.041  -0.046
 -0.025   0.165   0.053   0.083  -9.244  -0.024   0.159   0.051
  0.004  -0.014   0.006  -0.007   0.006   0.004  -0.013   0.006
  0.007  -0.025   0.011  -0.013   0.010   0.007  -0.023   0.011
  0.000   0.000   0.006  -0.000   0.008   0.000   0.000   0.005
 -0.000  -0.009  -0.010  -0.000  -0.003  -0.000  -0.009  -0.010
 -0.011  -0.000  -0.000  -0.006  -0.000  -0.011  -0.000  -0.000
  0.000   0.004   0.005  -0.000   0.004   0.000   0.004   0.005
 -0.000  -0.007  -0.010  -0.000  -0.005  -0.000  -0.006  -0.010
 -0.011  -0.000  -0.000  -0.006  -0.000  -0.010  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -8.159   0.051   0.044   0.183  -0.041  -8.528   0.049   0.042
  0.051  -7.872   0.020  -0.041  -0.263   0.049  -8.251   0.019
  0.044   0.020  -8.162  -0.006   0.147   0.042   0.019  -8.531
  0.183  -0.041  -0.006  -8.374   0.113   0.176  -0.040  -0.006
 -0.041  -0.263   0.147   0.113  -8.007  -0.040  -0.254   0.141
 -8.528   0.049   0.042   0.176  -0.040  -8.847   0.047   0.041
  0.049  -8.251   0.019  -0.040  -0.254   0.047  -8.579   0.018
  0.042   0.019  -8.531  -0.006   0.141   0.041   0.018  -8.850
  0.176  -0.040  -0.006  -8.734   0.109   0.169  -0.038  -0.006
 -0.040  -0.254   0.141   0.109  -8.381  -0.038  -0.245   0.136
  0.013  -0.056   0.007  -0.022   0.053   0.012  -0.055   0.007
  0.023  -0.100   0.013  -0.040   0.095   0.022  -0.098   0.013
 -0.001  -0.025   0.014   0.000   0.033  -0.001  -0.023   0.014
  0.000  -0.029  -0.013   0.001   0.007   0.000  -0.027  -0.013
 -0.020   0.000   0.000  -0.011   0.000  -0.019   0.000   0.000
 -0.001  -0.030   0.017   0.000   0.039  -0.001  -0.028   0.016
  0.000  -0.033  -0.015   0.001   0.008   0.000  -0.032  -0.014
 -0.023   0.000   0.001  -0.013   0.000  -0.022   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.522  -0.149   0.059   0.243  -0.093  -1.930   0.066   0.260   0.915  -0.310  -0.310   0.057   0.033  -0.056   0.094  -0.009
 -0.149   5.317  -0.505   0.174  -1.378   0.060  -3.803   0.600   0.006   1.936   0.488  -0.036  -0.546  -0.321  -0.048   0.042
  0.059  -0.505   3.700  -0.229   0.095   0.258   0.607  -1.655  -0.294  -0.076   0.050  -0.021   0.069   0.027  -0.071   0.002
  0.243   0.174  -0.229   3.235   0.094   0.915  -0.002  -0.292  -3.007   0.630   0.541  -0.099   0.017  -0.033   0.054   0.006
 -0.093  -1.378   0.095   0.094   4.877  -0.306   1.923  -0.067   0.621  -3.439  -0.660   0.078   0.542   0.301  -0.041  -0.032
 -1.930   0.060   0.258   0.915  -0.306   2.046  -0.025  -0.448  -1.635   0.582   0.354  -0.073  -0.043   0.042  -0.056   0.009
  0.066  -3.803   0.607  -0.002   1.923  -0.025   3.785  -0.623  -0.074  -2.153  -0.502   0.055   0.578   0.356   0.043  -0.068
  0.260   0.600  -1.655  -0.292  -0.067  -0.448  -0.623   1.458   0.619   0.026  -0.070   0.025  -0.089  -0.013   0.065   0.010
  0.915   0.006  -0.294  -3.007   0.621  -1.635  -0.074   0.619   3.971  -1.107  -0.617   0.127   0.007   0.042  -0.031  -0.006
 -0.310   1.936  -0.076   0.630  -3.439   0.582  -2.153   0.026  -1.107   3.544   0.711  -0.107  -0.580  -0.308   0.037   0.067
 -0.310   0.488   0.050   0.541  -0.660   0.354  -0.502  -0.070  -0.617   0.711   2.416  -0.453   0.211   0.121  -0.000  -0.048
  0.057  -0.036  -0.021  -0.099   0.078  -0.073   0.055   0.025   0.127  -0.107  -0.453   0.099  -0.051  -0.029   0.000   0.010
  0.033  -0.546   0.069   0.017   0.542  -0.043   0.578  -0.089   0.007  -0.580   0.211  -0.051   0.295  -0.055   0.041  -0.042
 -0.056  -0.321   0.027  -0.033   0.301   0.042   0.356  -0.013   0.042  -0.308   0.121  -0.029  -0.055   0.359  -0.071   0.009
  0.094  -0.048  -0.071   0.054  -0.041  -0.056   0.043   0.065  -0.031   0.037  -0.000   0.000   0.041  -0.071   0.450  -0.007
 -0.009   0.042   0.002   0.006  -0.032   0.009  -0.068   0.010  -0.006   0.067  -0.048   0.010  -0.042   0.009  -0.007   0.008
  0.004   0.013  -0.015   0.009  -0.027  -0.005  -0.041   0.002  -0.009   0.036  -0.027   0.006   0.009  -0.053   0.011  -0.001
 -0.017   0.005   0.008  -0.010   0.005   0.004  -0.006  -0.009   0.002  -0.005   0.000  -0.000  -0.007   0.011  -0.068   0.001
 total augmentation occupancy for first ion, spin component:           2
  0.328   0.127   0.011   0.143  -0.176  -0.134  -0.059  -0.028  -0.170   0.126   0.000  -0.005  -0.009  -0.004   0.006  -0.002
  0.127   2.583  -0.473  -0.229  -1.630  -0.052  -1.409   0.276   0.100   0.870   0.130   0.029  -0.218  -0.123  -0.002  -0.025
  0.011  -0.473   0.591  -0.024   0.429  -0.027   0.269  -0.314   0.058  -0.244  -0.030  -0.004   0.047   0.029  -0.003   0.007
  0.143  -0.229  -0.024   0.161   0.307  -0.170   0.109   0.055   0.065  -0.218  -0.000   0.008   0.015   0.009   0.004   0.003
 -0.176  -1.630   0.429   0.307   1.701   0.122   0.883  -0.252  -0.209  -0.879  -0.102  -0.028   0.174   0.101  -0.002   0.023
 -0.134  -0.052  -0.027  -0.170   0.122  -0.015   0.023   0.030   0.161  -0.090   0.000   0.002   0.004   0.002  -0.007   0.001
 -0.059  -1.409   0.269   0.109   0.883   0.023   0.708  -0.157  -0.047  -0.467  -0.073  -0.014   0.122   0.067   0.001   0.015
 -0.028   0.276  -0.314   0.055  -0.252   0.030  -0.157   0.107  -0.061   0.146   0.019   0.002  -0.025  -0.018   0.002  -0.004
 -0.170   0.100   0.058   0.065  -0.209   0.161  -0.047  -0.061  -0.204   0.153  -0.001  -0.004  -0.007  -0.004  -0.004  -0.002
  0.126   0.870  -0.244  -0.218  -0.879  -0.090  -0.467   0.146   0.153   0.383   0.055   0.013  -0.095  -0.057   0.001  -0.014
  0.000   0.130  -0.030  -0.000  -0.102   0.000  -0.073   0.019  -0.001   0.055  -0.058   0.034  -0.033  -0.019   0.000   0.002
 -0.005   0.029  -0.004   0.008  -0.028   0.002  -0.014   0.002  -0.004   0.013   0.034  -0.008   0.003   0.002   0.000  -0.002
 -0.009  -0.218   0.047   0.015   0.174   0.004   0.122  -0.025  -0.007  -0.095  -0.033   0.003   0.021   0.013   0.000   0.003
 -0.004  -0.123   0.029   0.009   0.101   0.002   0.067  -0.018  -0.004  -0.057  -0.019   0.002   0.013   0.005  -0.000   0.001
  0.006  -0.002  -0.003   0.004  -0.002  -0.007   0.001   0.002  -0.004   0.001   0.000   0.000   0.000  -0.000  -0.004  -0.000
 -0.002  -0.025   0.007   0.003   0.023   0.001   0.015  -0.004  -0.002  -0.014   0.002  -0.002   0.003   0.001  -0.000  -0.000
 -0.001  -0.017  -0.000   0.002   0.010   0.001   0.010   0.000  -0.001  -0.006   0.001  -0.001   0.001   0.003   0.000   0.000
 -0.004   0.000   0.000  -0.002   0.000   0.002   0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.002  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.385   0.541   7.342   8.268
  2        0.393   0.558   7.341   8.291
  3        0.384   0.538   7.340   8.262
  4        0.389   0.548   7.346   8.283
  5        0.385   0.539   7.340   8.263
  6        0.387   0.543   7.344   8.273
  7        0.384   0.537   7.339   8.259
  8        0.389   0.547   7.346   8.282
  9        0.385   0.540   7.341   8.266
 10        0.393   0.558   7.341   8.292
 11        0.385   0.540   7.341   8.265
 12        0.452   0.660   7.222   8.333
 13        0.634   0.048   0.000   0.682
 14        0.634   0.048   0.000   0.682
 15        0.634   0.048   0.000   0.681
 16        0.634   0.048   0.000   0.682
 17        0.634   0.048   0.000   0.682
 18        0.633   0.048   0.000   0.681
 19        0.633   0.048   0.000   0.681
 20        0.634   0.048   0.000   0.682
 21        0.634   0.048   0.000   0.682
 22        0.633   0.049   0.000   0.682
 23        0.634   0.048   0.000   0.681
 24        0.634   0.048   0.000   0.682
 25        0.634   0.048   0.000   0.681
 26        0.633   0.049   0.000   0.682
 27        0.634   0.048   0.000   0.681
 28        0.631   0.048   0.000   0.679
 29        0.633   0.048   0.000   0.681
 30        0.634   0.048   0.000   0.682
 31        0.634   0.048   0.000   0.682
 32        0.633   0.048   0.000   0.681
 33        0.634   0.048   0.000   0.681
 34        0.634   0.048   0.000   0.681
 35        0.634   0.048   0.000   0.681
 36        0.631   0.048   0.000   0.679
 37        0.864   1.794   0.000   2.658
 38        0.864   1.793   0.000   2.657
 39        0.864   1.794   0.000   2.658
 40        0.864   1.794   0.000   2.658
 41        0.863   1.791   0.000   2.655
 42        0.864   1.795   0.000   2.659
 43        0.863   1.791   0.000   2.655
 44        0.864   1.795   0.000   2.659
 45        0.864   1.792   0.000   2.656
 46        0.864   1.795   0.000   2.659
 47        0.864   1.794   0.000   2.658
 48        0.864   1.796   0.000   2.660
 49        0.863   1.800   0.000   2.662
 50        0.862   1.799   0.000   2.661
 51        0.862   1.799   0.000   2.662
 52        0.862   1.799   0.000   2.661
 53        0.863   1.800   0.000   2.662
 54        0.862   1.797   0.000   2.659
 55        0.862   1.797   0.000   2.659
 56        0.863   1.800   0.000   2.663
 57        0.864   1.801   0.000   2.665
 58        0.863   1.800   0.000   2.663
 59        0.862   1.799   0.000   2.661
 60        0.862   1.799   0.000   2.661
 61        0.851   1.740   0.000   2.591
 62        0.851   1.739   0.000   2.590
 63        0.851   1.741   0.000   2.592
 64        0.851   1.741   0.000   2.592
 65        0.851   1.741   0.000   2.592
 66        0.851   1.737   0.000   2.588
 67        0.850   1.739   0.000   2.589
 68        0.851   1.741   0.000   2.592
 69        0.852   1.743   0.000   2.594
 70        0.851   1.741   0.000   2.592
 71        0.851   1.740   0.000   2.591
 72        0.851   1.741   0.000   2.592
 73        0.864   1.793   0.000   2.657
 74        0.864   1.793   0.000   2.656
 75        0.865   1.796   0.000   2.661
 76        0.864   1.794   0.000   2.658
 77        0.864   1.795   0.000   2.659
 78        0.864   1.794   0.000   2.658
 79        0.864   1.795   0.000   2.659
 80        0.864   1.794   0.000   2.658
 81        0.864   1.793   0.000   2.657
 82        0.864   1.793   0.000   2.657
 83        0.864   1.794   0.000   2.658
 84        0.864   1.793   0.000   2.657
 85        0.862   1.798   0.000   2.661
 86        0.864   1.801   0.000   2.665
 87        0.862   1.799   0.000   2.662
 88        0.863   1.797   0.000   2.660
 89        0.862   1.797   0.000   2.658
 90        0.863   1.800   0.000   2.663
 91        0.863   1.800   0.000   2.663
 92        0.862   1.797   0.000   2.659
 93        0.862   1.799   0.000   2.661
 94        0.862   1.798   0.000   2.660
 95        0.862   1.800   0.000   2.662
 96        0.863   1.797   0.000   2.660
 97        0.851   1.740   0.000   2.590
 98        0.852   1.743   0.000   2.595
 99        0.851   1.740   0.000   2.591
100        0.851   1.739   0.000   2.589
101        0.850   1.738   0.000   2.589
102        0.851   1.741   0.000   2.592
103        0.851   1.741   0.000   2.592
104        0.851   1.737   0.000   2.587
105        0.851   1.739   0.000   2.590
106        0.851   1.740   0.000   2.590
107        0.851   1.741   0.000   2.592
108        0.851   1.738   0.000   2.589
109        1.258   2.579   0.000   3.837
110        1.257   2.581   0.000   3.838
111        1.258   2.579   0.000   3.837
112        1.258   2.580   0.000   3.838
113        1.259   2.576   0.000   3.834
114        1.259   2.580   0.000   3.838
115        1.239   2.624   0.000   3.864
116        1.240   2.623   0.000   3.863
117        1.240   2.626   0.000   3.865
118        1.240   2.624   0.000   3.864
119        1.240   2.625   0.000   3.865
120        1.239   2.624   0.000   3.862
121        1.240   2.622   0.000   3.861
122        1.240   2.627   0.000   3.867
123        1.240   2.626   0.000   3.865
124        1.239   2.622   0.000   3.862
125        1.240   2.624   0.000   3.864
126        1.240   2.625   0.000   3.865
127        1.258   2.578   0.000   3.837
128        1.258   2.580   0.000   3.838
129        1.258   2.578   0.000   3.836
130        1.257   2.581   0.000   3.838
131        1.258   2.579   0.000   3.837
132        1.250   2.578   0.000   3.828
133        1.240   2.624   0.000   3.864
134        1.239   2.623   0.000   3.862
135        1.238   2.635   0.000   3.873
136        1.240   2.624   0.000   3.864
137        1.240   2.621   0.000   3.861
138        1.240   2.627   0.000   3.867
139        1.240   2.625   0.000   3.865
140        1.239   2.624   0.000   3.862
141        1.239   2.623   0.000   3.863
142        1.240   2.623   0.000   3.863
143        1.240   2.624   0.000   3.864
144        1.238   2.635   0.000   3.873
145        1.599   3.512   0.000   5.111
146        1.599   3.512   0.000   5.111
147        1.599   3.512   0.000   5.111
148        1.599   3.515   0.000   5.114
149        1.599   3.512   0.000   5.111
150        1.599   3.512   0.000   5.111
151        1.599   3.511   0.000   5.110
152        1.602   3.509   0.000   5.110
153        1.599   3.512   0.000   5.111
154        1.599   3.515   0.000   5.114
155        1.599   3.511   0.000   5.110
156        1.602   3.509   0.000   5.111
157        1.560   3.585   0.000   5.144
158        1.560   3.585   0.000   5.144
159        1.560   3.586   0.000   5.146
160        1.560   3.585   0.000   5.144
161        1.560   3.585   0.000   5.145
162        1.559   3.583   0.000   5.142
163        1.560   3.586   0.000   5.146
164        1.560   3.584   0.000   5.143
165        1.560   3.585   0.000   5.144
166        1.560   3.584   0.000   5.144
167        1.559   3.583   0.000   5.142
168        1.560   3.586   0.000   5.145
169        1.606   3.232   0.000   4.837
------------------------------------------------
tot      166.117 318.122  87.983 572.222
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.027   0.910   0.947
  2        0.010   0.025   0.813   0.849
  3       -0.010  -0.027  -0.912  -0.949
  4       -0.011  -0.027  -0.906  -0.943
  5        0.011   0.026   0.915   0.952
  6        0.011   0.026   0.909   0.946
  7       -0.010  -0.027  -0.914  -0.951
  8       -0.011  -0.027  -0.907  -0.944
  9        0.010   0.027   0.911   0.949
 10        0.010   0.025   0.813   0.848
 11       -0.010  -0.027  -0.911  -0.949
 12       -0.017  -0.002  -1.630  -1.649
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15       -0.000  -0.000   0.000  -0.000
 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  -0.001
 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  -0.001
 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        0.001   0.000   0.000   0.001
 38        0.001  -0.000   0.000   0.000
 39       -0.001  -0.001   0.000  -0.001
 40       -0.001  -0.000   0.000  -0.001
 41        0.001   0.000   0.000   0.001
 42        0.001   0.001   0.000   0.001
 43        0.001   0.000   0.000   0.001
 44        0.001   0.001   0.000   0.001
 45       -0.001  -0.001   0.000  -0.002
 46       -0.001  -0.000   0.000  -0.001
 47        0.001   0.000   0.000   0.001
 48        0.001   0.001   0.000   0.002
 49        0.000   0.000   0.000   0.000
 50        0.000  -0.001   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   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.001  -0.002   0.000  -0.002
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.001
 60       -0.000  -0.000   0.000  -0.001
 61        0.000  -0.001   0.000  -0.001
 62        0.000  -0.002   0.000  -0.002
 63       -0.000   0.001   0.000   0.001
 64       -0.000   0.001   0.000   0.001
 65       -0.000   0.001   0.000   0.001
 66       -0.000  -0.002   0.000  -0.002
 67        0.000  -0.001   0.000  -0.001
 68        0.000  -0.001   0.000  -0.001
 69       -0.000   0.001   0.000   0.001
 70       -0.000   0.001   0.000   0.001
 71       -0.000   0.001   0.000   0.001
 72       -0.000   0.001   0.000   0.001
 73       -0.001  -0.001   0.000  -0.001
 74       -0.001  -0.001   0.000  -0.002
 75        0.001   0.001   0.000   0.002
 76        0.001   0.001   0.000   0.001
 77       -0.001  -0.001   0.000  -0.001
 78        0.000  -0.001   0.000  -0.001
 79       -0.001  -0.001   0.000  -0.001
 80        0.000  -0.001   0.000  -0.001
 81        0.001  -0.000   0.000   0.000
 82        0.001   0.000   0.000   0.001
 83       -0.001  -0.000   0.000  -0.001
 84       -0.001  -0.001   0.000  -0.001
 85       -0.000  -0.000   0.000  -0.001
 86       -0.001  -0.002   0.000  -0.003
 87        0.000  -0.000   0.000   0.000
 88        0.000  -0.002   0.000  -0.001
 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   0.001   0.000   0.001
 93        0.000  -0.001   0.000  -0.001
 94        0.000  -0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000  -0.001   0.000  -0.001
 97       -0.000   0.001   0.000   0.001
 98       -0.000   0.001   0.000   0.001
 99        0.000  -0.001   0.000  -0.001
100        0.000  -0.001   0.000  -0.001
101        0.000  -0.001   0.000  -0.001
102        0.000  -0.001   0.000  -0.001
103       -0.000   0.001   0.000   0.001
104       -0.000  -0.002   0.000  -0.002
105        0.000  -0.001   0.000  -0.001
106        0.000  -0.001   0.000  -0.001
107        0.000  -0.001   0.000  -0.001
108        0.000  -0.001   0.000  -0.001
109        0.022   0.056   0.000   0.077
110        0.021   0.054   0.000   0.075
111       -0.022  -0.055   0.000  -0.077
112       -0.022  -0.055   0.000  -0.077
113        0.022   0.055   0.000   0.076
114        0.022   0.055   0.000   0.077
115        0.002   0.004   0.000   0.006
116        0.002   0.005   0.000   0.008
117       -0.002  -0.004   0.000  -0.006
118       -0.002  -0.004   0.000  -0.006
119       -0.002  -0.004   0.000  -0.006
120       -0.001  -0.005   0.000  -0.007
121        0.002   0.004   0.000   0.006
122        0.002   0.004   0.000   0.006
123       -0.002  -0.004   0.000  -0.006
124       -0.002  -0.005   0.000  -0.007
125       -0.002  -0.004   0.000  -0.006
126       -0.002  -0.004   0.000  -0.006
127       -0.022  -0.056   0.000  -0.077
128       -0.022  -0.056   0.000  -0.077
129        0.022   0.055   0.000   0.077
130        0.021   0.054   0.000   0.074
131       -0.022  -0.056   0.000  -0.077
132        0.001   0.003   0.000   0.004
133       -0.002  -0.004   0.000  -0.006
134       -0.002  -0.005   0.000  -0.007
135       -0.003  -0.009   0.000  -0.011
136        0.002   0.004   0.000   0.006
137        0.002   0.004   0.000   0.006
138        0.002   0.004   0.000   0.006
139       -0.002  -0.004   0.000  -0.006
140       -0.001  -0.005   0.000  -0.007
141        0.002   0.004   0.000   0.006
142        0.002   0.005   0.000   0.007
143        0.002   0.004   0.000   0.006
144       -0.003  -0.009   0.000  -0.011
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000   0.001   0.000   0.001
149       -0.000  -0.000   0.000  -0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152       -0.005  -0.105   0.000  -0.110
153        0.000   0.000   0.000   0.000
154       -0.000   0.001   0.000   0.001
155        0.000   0.000   0.000   0.000
156       -0.005  -0.105   0.000  -0.110
157       -0.000  -0.000   0.000  -0.000
158       -0.000  -0.000   0.000  -0.000
159       -0.000   0.001   0.000   0.001
160       -0.000   0.001   0.000   0.001
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.002   0.000  -0.002
163        0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165        0.000  -0.002   0.000  -0.001
166        0.000  -0.001   0.000  -0.001
167       -0.000  -0.002   0.000  -0.002
168       -0.000  -0.000   0.000  -0.000
169       -0.008  -0.689   0.000  -0.697
------------------------------------------------
tot       -0.013  -0.873  -0.909  -1.795
 
    FORLOC:  cpu time    0.4594: real time    0.4600
    FORNL :  cpu time   88.9172: real time   89.0152
    STRESS:  cpu time  108.2054: real time  108.3349
    FORCOR:  cpu time    1.5310: real time    1.5315
    OFIELD:  cpu time    0.0026: real time    0.0026

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

         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)  -12.99025

 E6    (eV) :    -8.7703
 E8    (eV) :    -4.2199
 % E8        : 32.49
    FORVDW:  cpu time    1.1422: real time    1.1428

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   405.67073   405.67073   405.67073
  Ewald  103859.52428 -6094.80407 -6578.27352  -309.85507    88.19725   -17.87522
  Hartree111820.70785  7977.16675  7242.27017  -219.26880    76.23105   -10.49571
  E(xc)   -3176.02611 -3188.19262 -3187.43516    -0.26601     0.04274    -0.03315
  Local  ************-13049.52049-11799.60931   517.05301  -163.47807    27.56963
  n-local  -186.11617  -176.64823  -169.11595     0.13297     0.02265    -0.00254
  augment  1715.87400  1754.41563  1737.30534     1.97667    -0.01079    -0.02128
  Kinetic 12212.69596 12374.31200 12350.23505    11.14212    -1.03243     0.93001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.29922    -4.85403    -5.05405     0.12279    -0.00228    -0.00088
  -------------------------------------------------------------------------------------
  Total       1.70899    -2.45433    -4.00671     1.03770    -0.02988     0.07085
  in kB       0.41169    -0.59124    -0.96520     0.24998    -0.00720     0.01707
  external pressure =       -0.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6650.89
      direct lattice vectors                 reciprocal lattice vectors
    15.485900000  0.000000000  0.000000000     0.064574871  0.007529251  0.012982971
    -2.595037342 22.256423635  0.000000000     0.000000000  0.044930849  0.025878647
    -2.583796710-11.114364558 19.296906132     0.000000000  0.000000000  0.051821779

  length of vectors
    15.485900000 22.407200000 22.418200000     0.066296012  0.051850608  0.051821779


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.199E+00 0.522E+03 0.301E+03   -.199E+00 -.520E+03 -.300E+03   -.104E-03 -.265E+01 -.153E+01
   -.215E+02 -.507E+03 -.325E+03   0.215E+02 0.506E+03 0.323E+03   0.124E+00 0.200E+01 0.194E+01
   0.136E+01 -.520E+03 0.307E+03   -.133E+01 0.518E+03 -.305E+03   -.341E-01 0.262E+01 -.156E+01
   -.810E+01 0.527E+03 -.309E+03   0.816E+01 -.525E+03 0.308E+03   -.536E-01 -.262E+01 0.148E+01
   -.114E+00 -.198E+01 -.594E+03   0.124E+00 0.195E+01 0.591E+03   -.934E-02 0.235E-01 0.297E+01
   -.169E+00 0.568E+00 0.603E+03   0.167E+00 -.569E+00 -.600E+03   0.345E-02 0.325E-03 -.298E+01
   -.122E+01 0.520E+03 0.303E+03   0.120E+01 -.518E+03 -.302E+03   0.219E-01 -.262E+01 -.152E+01
   0.807E+01 -.526E+03 -.308E+03   -.813E+01 0.524E+03 0.307E+03   0.585E-01 0.262E+01 0.148E+01
   -.714E+00 -.520E+03 0.304E+03   0.711E+00 0.518E+03 -.303E+03   0.501E-02 0.261E+01 -.155E+01
   0.215E+02 0.508E+03 -.325E+03   -.215E+02 -.506E+03 0.324E+03   -.120E+00 -.200E+01 0.194E+01
   0.244E+00 -.211E+01 -.602E+03   -.256E+00 0.210E+01 0.599E+03   0.111E-01 0.777E-02 0.304E+01
   -.225E+00 0.536E+00 0.372E+03   0.223E+00 -.539E+00 -.372E+03   0.156E-02 0.246E-02 0.868E+00
   0.623E+02 -.683E+02 0.408E+02   -.676E+02 0.698E+02 -.430E+02   0.528E+01 -.143E+01 0.218E+01
   -.630E+02 0.704E+02 -.408E+02   0.683E+02 -.718E+02 0.430E+02   -.528E+01 0.148E+01 -.215E+01
   0.623E+02 -.165E+01 -.796E+02   -.676E+02 0.281E+01 0.820E+02   0.527E+01 -.115E+01 -.234E+01
   -.621E+02 0.519E+00 0.810E+02   0.674E+02 -.172E+01 -.833E+02   -.525E+01 0.120E+01 0.237E+01
   0.623E+02 0.695E+02 0.392E+02   -.676E+02 -.721E+02 -.394E+02   0.528E+01 0.260E+01 0.154E+00
   -.623E+02 -.693E+02 -.417E+02   0.676E+02 0.719E+02 0.418E+02   -.529E+01 -.260E+01 -.154E+00
   -.625E+02 -.688E+02 0.389E+02   0.677E+02 0.714E+02 -.390E+02   -.528E+01 -.259E+01 0.150E+00
   0.620E+02 0.696E+02 -.405E+02   -.673E+02 -.723E+02 0.407E+02   0.528E+01 0.260E+01 -.163E+00
   -.623E+02 0.684E+02 0.407E+02   0.676E+02 -.699E+02 -.428E+02   -.527E+01 0.144E+01 0.218E+01
   0.595E+02 -.726E+02 -.412E+02   -.648E+02 0.741E+02 0.434E+02   0.532E+01 -.145E+01 -.220E+01
   -.626E+02 0.110E+01 -.792E+02   0.679E+02 -.226E+01 0.815E+02   -.528E+01 0.116E+01 -.232E+01
   0.622E+02 -.267E+00 0.806E+02   -.675E+02 0.146E+01 -.830E+02   0.526E+01 -.118E+01 0.236E+01
   0.623E+02 -.678E+02 0.408E+02   -.676E+02 0.692E+02 -.429E+02   0.528E+01 -.143E+01 0.217E+01
   -.595E+02 0.725E+02 -.410E+02   0.648E+02 -.740E+02 0.432E+02   -.533E+01 0.144E+01 -.220E+01
   0.624E+02 -.145E+01 -.798E+02   -.677E+02 0.263E+01 0.822E+02   0.528E+01 -.118E+01 -.233E+01
   -.616E+02 -.690E+01 0.806E+02   0.669E+02 0.559E+01 -.830E+02   -.528E+01 0.131E+01 0.236E+01
   0.624E+02 0.691E+02 0.387E+02   -.677E+02 -.717E+02 -.388E+02   0.528E+01 0.259E+01 0.140E+00
   -.620E+02 -.697E+02 -.404E+02   0.673E+02 0.723E+02 0.406E+02   -.528E+01 -.260E+01 -.157E+00
   -.624E+02 -.691E+02 0.394E+02   0.676E+02 0.717E+02 -.396E+02   -.528E+01 -.260E+01 0.165E+00
   0.623E+02 0.693E+02 -.418E+02   -.675E+02 -.719E+02 0.420E+02   0.529E+01 0.260E+01 -.159E+00
   -.624E+02 0.677E+02 0.406E+02   0.677E+02 -.692E+02 -.428E+02   -.527E+01 0.145E+01 0.217E+01
   0.630E+02 -.704E+02 -.410E+02   -.683E+02 0.719E+02 0.432E+02   0.527E+01 -.149E+01 -.216E+01
   -.623E+02 0.985E+00 -.792E+02   0.676E+02 -.212E+01 0.815E+02   -.528E+01 0.114E+01 -.233E+01
   0.617E+02 0.711E+01 0.803E+02   -.669E+02 -.581E+01 -.827E+02   0.529E+01 -.130E+01 0.235E+01
   0.584E+02 -.242E+03 -.468E+02   -.578E+02 0.246E+03 0.493E+02   -.553E+00 -.328E+01 -.249E+01
   -.667E+02 0.252E+03 0.428E+02   0.662E+02 -.255E+03 -.454E+02   0.512E+00 0.336E+01 0.251E+01
   -.607E+02 -.166E+03 0.187E+03   0.601E+02 0.170E+03 -.189E+03   0.595E+00 -.384E+01 0.161E+01
   0.584E+02 0.161E+03 -.187E+03   -.579E+02 -.165E+03 0.188E+03   -.549E+00 0.378E+01 -.162E+01
   0.586E+02 0.803E+02 0.234E+03   -.580E+02 -.798E+02 -.238E+03   -.570E+00 -.509E+00 0.399E+01
   -.572E+02 -.806E+02 -.239E+03   0.566E+02 0.801E+02 0.243E+03   0.554E+00 0.512E+00 -.409E+01
   -.587E+02 -.785E+02 0.234E+03   0.581E+02 0.779E+02 -.238E+03   0.576E+00 0.515E+00 0.399E+01
   0.574E+02 0.806E+02 -.239E+03   -.568E+02 -.801E+02 0.243E+03   -.550E+00 -.521E+00 -.409E+01
   0.509E+02 -.248E+03 0.442E+02   -.504E+02 0.251E+03 -.468E+02   -.465E+00 -.334E+01 0.255E+01
   -.579E+02 0.241E+03 -.495E+02   0.573E+02 -.244E+03 0.520E+02   0.562E+00 0.327E+01 -.251E+01
   -.578E+02 -.163E+03 -.185E+03   0.572E+02 0.167E+03 0.186E+03   0.562E+00 -.379E+01 -.161E+01
   0.426E+02 0.182E+03 0.176E+03   -.420E+02 -.186E+03 -.178E+03   -.605E+00 0.405E+01 0.194E+01
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 -----------------------------------------------------------------------------------------------
   -.236E+00 0.179E-01 -.282E+02   -.155E-12 0.715E-12 0.114E-11   0.233E+00 -.111E-01 0.282E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.16487     -0.99247      5.85437        -0.000566     -0.000287     -0.002199
     -2.58243     12.14042     13.46403         0.009568     -0.006138      0.005596
      2.58294      0.99968      5.83888         0.000589     -0.002997     -0.006877
     -0.00482     10.13369     13.44468        -0.001162      0.000741     -0.002831
      0.00161      0.01015      7.56308         0.000684      0.000103     -0.007048
      2.56288     11.13458     11.71461         0.001534     -0.000588      0.000425
     12.90649     -0.99057      5.84626        -0.002047      0.003205     -0.004654
      5.13010     12.13733     13.44437         0.001185      0.000629     -0.001501
     10.32496      1.00179      5.84939        -0.000633     -0.000636      0.000371
      7.70794     10.13083     13.46466        -0.010310      0.007424      0.004230
      7.74501      0.01071      7.57910        -0.001703     -0.001977     -0.000197
     10.30563     11.13444     11.58592        -0.000386     -0.001005      0.011457
      2.89677      4.12004      7.48751         0.001472      0.004244     -0.010660
     -0.32742      7.01033     11.80026         0.001713      0.005225      0.010043
      0.33092     -2.97092      9.47056         0.006040      0.002878      0.002360
      2.24220     14.10607      9.82136        -0.005791     -0.008955     -0.006841
      5.48667     -1.13706      2.33116         0.004795     -0.007412      0.000075
     -2.91869     12.26450     16.92899         0.004319     -0.004725     -0.001765
      2.25907      1.12917      2.30033        -0.003801      0.005806     -0.005441
      0.30675     10.00061     16.97107         0.006606     -0.012129      0.000313
      4.84171     -4.10640      7.49740        -0.001076     -0.002707     -0.008684
     -2.24278     15.27706     11.82198         0.009338      0.012928      0.016023
     -0.32384      2.99307      9.45585        -0.003514     -0.000893      0.005773
      2.88513      8.15889      9.82283         0.006560      0.009998     -0.007556
     10.64475      4.12560      7.49652         0.003805      0.007927     -0.001806
      7.37551      6.99939     11.81768        -0.010063     -0.013553      0.016503
      8.06955     -2.96527      9.47038         0.004830      0.000164      0.006896
      9.96813     14.08898      9.83919         0.001450     -0.008156     -0.002707
     13.22918     -1.13483      2.30447         0.002239     -0.005228     -0.006228
      4.81740     12.27648     16.96860        -0.005703      0.011834      0.000570
     10.00152      1.13130      2.32677        -0.004074      0.008653     -0.000322
      8.04338     10.01272     16.93120        -0.002650      0.004754     -0.001474
     12.58021     -4.11405      7.50493        -0.003326     -0.008251     -0.002910
      5.46033     15.26635     11.80466        -0.002126     -0.005952      0.008641
      7.41216      2.99833      9.45780        -0.009647     -0.004196      0.006326
     10.64518      8.17530      9.84049        -0.000005      0.007896     -0.003658
      4.52274      2.65191      7.58205        -0.002844     -0.001585     -0.001663
     -1.94300      8.49312     11.70991        -0.006635      0.012210     -0.000842
      0.62636     13.46448     11.15929        -0.000905      0.001143      0.008137
      1.94881     -2.31604      8.14197         0.001956     -0.002340     -0.008794
     -0.63458     -0.31808      3.53255        -0.001706      0.003145     -0.006038
      3.19617     11.45689     15.74081        -0.000547     -0.000020      0.000441
      0.63801      0.31455      3.53121        -0.001110     -0.001825     -0.004856
      1.92794     10.81778     15.74137         0.000561      0.000174      0.000059
     -0.63628     13.79117     11.72196         0.000938      0.002308      0.001627
      3.22058     -2.63331      7.59429         0.001365     -0.000600     -0.001688
      5.79444      2.33816      8.13219        -0.002360      0.000520     -0.003946
     -3.21345      8.80971     11.16127        -0.007647      0.004657     -0.003232
      3.87032      3.85460      7.89317        -0.001440      0.000611     -0.008210
     -1.30012      7.28478     11.39864        -0.001889      0.008699      0.004331
      1.30357     -3.18647      9.03363         0.004020      0.004132     -0.001181
      1.27343     14.32968     10.26245        -0.002461     -0.004603     -0.001532
      6.46034     -0.65311      2.36018         0.001501     -0.005018      0.003563
     -3.89218     11.78039     16.90049        -0.001231     -0.005241     -0.007250
      1.28469      0.64622      2.32926        -0.000210      0.003820     -0.002553
      1.28000     10.48508     16.94048         0.003716     -0.007602     -0.002118
     -1.27380     15.00288     11.41467         0.005191      0.003378      0.011848
      3.86939     -3.83804      7.90422         0.000265     -0.001239     -0.007314
     -1.29827      3.20900      9.02322        -0.000821     -0.000028      0.003299
      3.85530      7.93812     10.26234         0.001677      0.005834     -0.001366
      4.51469      4.70952      8.76766        -0.002942      0.001321     -0.005241
     -1.95333      6.43488     10.52479        -0.001664      0.000908      0.002021
      1.95502     -4.36779      9.33805         0.004634      0.004328      0.001744
      0.62913     15.51476      9.95958        -0.000487     -0.000671      0.000725
      7.10883     -0.32487      1.18435         0.001747     -0.003007      0.000863
     -4.54353     11.46094     18.07705         0.002519      0.000968     -0.008293
      0.63353      0.31973      1.15273        -0.001186      0.001642     -0.002697
      1.92868     10.81614     18.11539         0.001680     -0.003558     -0.001607
     -0.63081     15.84515     10.52945         0.002455      0.002178      0.009811
      3.22092     -4.69279      8.77562         0.003222     -0.000492     -0.003339
     -1.95088      4.38831      9.33244        -0.002243      0.002197      0.004855
      4.50312      6.75539      9.95720        -0.000045      0.002597     -0.001224
     12.26851      2.65491      7.58567         0.001167      0.003431      0.003464
      5.76448      8.48046     11.72097        -0.000186     -0.002246      0.003209
      8.34048     13.45922     11.16144         0.007943     -0.004203     -0.003974
      9.69205     -2.31637      8.14637         0.000584     -0.004202     -0.001944
      7.10941     -0.31911      3.55833         0.000626      0.002999      0.000192
     10.94548     11.44451     15.69769         0.000285     -0.003088     -0.005422
      8.38057      0.31480      3.55695        -0.000822     -0.001048      0.001150
      9.66496     10.83065     15.69826         0.000309      0.002300     -0.006666
      7.07103     13.77828     11.71096         0.006927     -0.011351     -0.001003
     10.96265     -2.63658      7.59737         0.000168     -0.001792      0.002090
     13.54115      2.33860      8.13195         0.000090      0.003522     -0.003448
      4.50086      8.80484     11.15914         0.000579     -0.001885      0.007093
     11.61861      3.85868      7.90090         0.002480      0.006520     -0.000670
      6.40536      7.27122     11.41171        -0.005632     -0.003256      0.011888
      9.04256     -3.18519      9.03665         0.002130     -0.001618      0.006122
      8.99937     14.32430     10.27404         0.001884     -0.010477      0.000946
     14.20335     -0.65142      2.33160         0.001336     -0.002555     -0.003572
      3.84425     11.79177     16.93905        -0.002972      0.007285     -0.001811
      9.02789      0.64745      2.35768        -0.001985      0.005544      0.002867
      9.01694     10.49672     16.90184        -0.001577      0.003579     -0.008125
      6.43171     14.98911     11.40163         0.002891     -0.009473      0.003275
     11.60763     -3.84361      7.91014        -0.003026     -0.006223     -0.000796
      6.43801      3.21071      9.02261        -0.006579     -0.005988      0.001718
     11.61531      7.94287     10.27394        -0.000578      0.010522      0.000703
     12.26657      4.71166      8.77590         0.000666      0.004231      0.000879
      5.76489      6.42880     10.52514        -0.003274     -0.001293      0.009861
      9.68930     -4.36857      9.34171         0.003588     -0.002871      0.004104
      8.35499     15.50944      9.96940        -0.001893      0.001109     -0.003599
     14.85228     -0.32461      1.15376         0.000504     -0.002265     -0.001446
      3.19596     11.46243     18.11455        -0.000910      0.002872     -0.001174
      8.37681      0.31973      1.18324         0.000004      0.003103      0.001893
      9.66863     10.81772     18.07782         0.000174     -0.000310     -0.005439
      7.08762     15.83834     10.52884         0.001448     -0.000916      0.002211
     10.95567     -4.69606      8.78293         0.001704     -0.003994     -0.000014
      5.78217      4.38881      9.32890        -0.005744     -0.003568      0.001591
     12.26342      6.76004      9.96724         0.004077     -0.000933     -0.003806
      5.16388      0.71630      6.83037        -0.001188      0.001924     -0.001537
     -2.57376     10.43902     12.45765        -0.000490      0.005306      0.002516
      2.58269     -0.70027      6.83334         0.000265     -0.004973     -0.006924
     -0.00694     11.84822     12.46851        -0.004488      0.006122      0.000516
      0.00251      0.00136      5.58701         0.000002      0.000110     -0.008564
      2.56254     11.13524     13.68662        -0.000951      0.001232      0.004398
      4.17258      1.60294      6.76781        -0.000269      0.004906     -0.003776
     -1.58643      9.54620     12.51833        -0.004728      0.005847      0.003892
      0.97591     12.23378     11.65818        -0.002718      0.002098      0.002669
      1.59327     -1.09019      7.63441         0.000616     -0.004258     -0.003908
      6.75632     -0.49731      4.87307         0.001943     -0.001740     -0.001748
     -4.17908     11.60657     14.38655         0.001534      0.003705     -0.000190
      0.99285      0.49634      4.84695        -0.000273      0.001593     -0.008584
      1.57693     10.63368     14.42699         0.002038     -0.004916      0.003027
      3.57344     -1.58758      6.77777        -0.001007     -0.004609     -0.006559
     -0.98950     12.74366     12.53965        -0.003145      0.005106      0.004477
     -1.58879      1.11243      7.62546         0.000427      0.005070      0.001002
      4.14982     10.03516     11.65843         0.003799     -0.002627      0.002208
     12.90765      0.72082      6.82570         0.000879      0.005408     -0.000591
      5.13242     10.42201     12.46854         0.003597     -0.005007      0.001473
     10.32811     -0.70013      6.84036         0.000062     -0.005177      0.001510
      7.69898     11.83116     12.45793         0.000865     -0.005813      0.002445
      7.74581      0.00120      5.61124        -0.000182     -0.000024     -0.001333
     10.30552     11.13562     13.63985         0.000371      0.000111     -0.000999
     11.91606      1.60775      6.76930         0.000462      0.006699     -0.000965
      6.11612      9.52785     12.53921         0.001499     -0.006036      0.004491
      8.68275     12.23617     11.67057         0.002524     -0.011758      0.010769
      9.33873     -1.08884      7.64218         0.000141     -0.003597      0.003553
     14.49739     -0.49594      4.84927        -0.001755      0.000453     -0.006767
      3.54775     11.63829     14.42632        -0.001145      0.005055      0.003562
      8.73470      0.49706      4.87074        -0.001423      0.002807     -0.002119
      9.30397     10.66603     14.38727        -0.001218     -0.002528      0.000171
     11.31701     -1.58998      6.78070        -0.000706     -0.005130     -0.000069
      6.71281     12.72531     12.51905         0.005857     -0.005882      0.003321
      6.15169      1.11044      7.63154        -0.003489      0.001627      0.000358
     11.92853     10.03243     11.67078        -0.002635      0.010406      0.010374
     -1.28721     -1.83858      7.48953         0.001057     -0.001291     -0.009137
      3.84669     12.98685     11.79764         0.001533     -0.000597     -0.002255
      3.87571     -0.00191      4.28590         0.001816     -0.000264     -0.006739
     -1.30288     11.09940     15.01063        -0.000374      0.003476     -0.000951
      1.28852      1.85930      7.47550        -0.000324      0.001041     -0.009353
      1.27951      9.28299     11.79856        -0.002184      0.000801     -0.002231
      6.45425     -1.83935      7.50406        -0.000515     -0.000313     -0.001467
     -3.85976     13.26405     12.06073        -0.010838      0.011803      0.007374
     11.61313     -0.00036      4.28713        -0.001977      0.001715     -0.001895
      6.42693     11.17076     15.01076         0.001972     -0.002511      0.000008
      9.03359      1.86121      7.48945        -0.001237     -0.001166      0.002781
      8.98695      9.00682     12.06273         0.010385     -0.012935      0.007995
     -1.31845      5.25112     10.20612        -0.006749      0.000493      0.011148
      3.87510      5.89295      9.08062         0.001208      0.006367     -0.010245
      1.32453     -5.22943     10.21110         0.005791      0.010169      0.011855
      1.25927     16.37572      9.08326         0.000216     -0.005994     -0.006592
      3.87690     21.61224      0.00172         0.001222     -0.009299      0.000904
     -1.31832    -10.47369     19.26124         0.001744      0.006893     -0.003505
      6.40935      5.25062     10.20382        -0.006244     -0.009644      0.012295
     11.63073      5.89565      9.09622        -0.002471      0.005184     -0.006959
      9.05278     -5.23102     10.21292         0.008077     -0.002073      0.010498
      8.99024     16.37197      9.09849         0.002752     -0.004009     -0.004824
      9.03909     10.49783     19.26304         0.000072     -0.007606     -0.005247
      6.42722    -10.47369     19.29670        -0.001842      0.009223     -0.000279
     10.30598     11.13464      9.94885         0.000233     -0.000006      0.003790
 -----------------------------------------------------------------------------------
    total drift:                               -0.002768      0.006809      0.003409


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1234.87155965 eV

  energy  without entropy=    -1234.87155965  energy(sigma->0) =    -1234.87155965
 


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


    POTLOK:  cpu time    2.2826: real time    2.2852


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


 stress matrix after NEB project (eV)
      1.70899      1.03770      0.07085
      1.03770     -2.45433     -0.02988
      0.07085     -0.02988     -4.00671
  FORCES: max atom, RMS     0.023607    0.008328
  FORCE total and by dimension    0.108268    0.016503
  Stress total and by dimension    5.211873    4.006710
 writing wavefunctions
     LOOP+:  cpu time  464.8269: real time  465.8495
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.385   0.541   7.342   8.268
  2        0.393   0.558   7.341   8.291
  3        0.384   0.538   7.340   8.262
  4        0.389   0.548   7.346   8.283
  5        0.385   0.539   7.340   8.263
  6        0.387   0.543   7.344   8.273
  7        0.384   0.537   7.339   8.259
  8        0.389   0.547   7.346   8.282
  9        0.385   0.540   7.341   8.266
 10        0.393   0.558   7.341   8.292
 11        0.385   0.540   7.341   8.265
 12        0.452   0.660   7.222   8.333
 13        0.634   0.048   0.000   0.682
 14        0.634   0.048   0.000   0.682
 15        0.634   0.048   0.000   0.681
 16        0.634   0.048   0.000   0.682
 17        0.634   0.048   0.000   0.682
 18        0.633   0.048   0.000   0.681
 19        0.633   0.048   0.000   0.681
 20        0.634   0.048   0.000   0.682
 21        0.634   0.048   0.000   0.682
 22        0.633   0.049   0.000   0.682
 23        0.634   0.048   0.000   0.681
 24        0.634   0.048   0.000   0.682
 25        0.634   0.048   0.000   0.681
 26        0.633   0.049   0.000   0.682
 27        0.634   0.048   0.000   0.681
 28        0.631   0.048   0.000   0.679
 29        0.633   0.048   0.000   0.681
 30        0.634   0.048   0.000   0.682
 31        0.634   0.048   0.000   0.682
 32        0.633   0.048   0.000   0.681
 33        0.634   0.048   0.000   0.681
 34        0.634   0.048   0.000   0.681
 35        0.634   0.048   0.000   0.681
 36        0.631   0.048   0.000   0.679
 37        0.864   1.794   0.000   2.658
 38        0.864   1.793   0.000   2.657
 39        0.864   1.794   0.000   2.658
 40        0.864   1.794   0.000   2.658
 41        0.863   1.791   0.000   2.655
 42        0.864   1.795   0.000   2.659
 43        0.863   1.791   0.000   2.655
 44        0.864   1.795   0.000   2.659
 45        0.864   1.792   0.000   2.656
 46        0.864   1.795   0.000   2.659
 47        0.864   1.794   0.000   2.658
 48        0.864   1.796   0.000   2.660
 49        0.863   1.800   0.000   2.662
 50        0.862   1.799   0.000   2.661
 51        0.862   1.799   0.000   2.662
 52        0.862   1.799   0.000   2.661
 53        0.863   1.800   0.000   2.662
 54        0.862   1.797   0.000   2.659
 55        0.862   1.797   0.000   2.659
 56        0.863   1.800   0.000   2.663
 57        0.864   1.801   0.000   2.665
 58        0.863   1.800   0.000   2.663
 59        0.862   1.799   0.000   2.661
 60        0.862   1.799   0.000   2.661
 61        0.851   1.740   0.000   2.591
 62        0.851   1.739   0.000   2.590
 63        0.851   1.741   0.000   2.592
 64        0.851   1.741   0.000   2.592
 65        0.851   1.741   0.000   2.592
 66        0.851   1.737   0.000   2.588
 67        0.850   1.739   0.000   2.589
 68        0.851   1.741   0.000   2.592
 69        0.852   1.743   0.000   2.594
 70        0.851   1.741   0.000   2.592
 71        0.851   1.740   0.000   2.591
 72        0.851   1.741   0.000   2.592
 73        0.864   1.793   0.000   2.657
 74        0.864   1.793   0.000   2.656
 75        0.865   1.796   0.000   2.661
 76        0.864   1.794   0.000   2.658
 77        0.864   1.795   0.000   2.659
 78        0.864   1.794   0.000   2.658
 79        0.864   1.795   0.000   2.659
 80        0.864   1.794   0.000   2.658
 81        0.864   1.793   0.000   2.657
 82        0.864   1.793   0.000   2.657
 83        0.864   1.794   0.000   2.658
 84        0.864   1.793   0.000   2.657
 85        0.862   1.798   0.000   2.661
 86        0.864   1.801   0.000   2.665
 87        0.862   1.799   0.000   2.662
 88        0.863   1.797   0.000   2.660
 89        0.862   1.797   0.000   2.658
 90        0.863   1.800   0.000   2.663
 91        0.863   1.800   0.000   2.663
 92        0.862   1.797   0.000   2.659
 93        0.862   1.799   0.000   2.661
 94        0.862   1.798   0.000   2.660
 95        0.862   1.800   0.000   2.662
 96        0.863   1.797   0.000   2.660
 97        0.851   1.740   0.000   2.590
 98        0.852   1.743   0.000   2.595
 99        0.851   1.740   0.000   2.591
100        0.851   1.739   0.000   2.589
101        0.850   1.738   0.000   2.589
102        0.851   1.741   0.000   2.592
103        0.851   1.741   0.000   2.592
104        0.851   1.737   0.000   2.587
105        0.851   1.739   0.000   2.590
106        0.851   1.740   0.000   2.590
107        0.851   1.741   0.000   2.592
108        0.851   1.738   0.000   2.589
109        1.258   2.579   0.000   3.837
110        1.257   2.581   0.000   3.838
111        1.258   2.579   0.000   3.837
112        1.258   2.580   0.000   3.838
113        1.259   2.576   0.000   3.834
114        1.259   2.580   0.000   3.838
115        1.239   2.624   0.000   3.864
116        1.240   2.623   0.000   3.863
117        1.240   2.626   0.000   3.865
118        1.240   2.624   0.000   3.864
119        1.240   2.625   0.000   3.865
120        1.239   2.624   0.000   3.862
121        1.240   2.622   0.000   3.861
122        1.240   2.627   0.000   3.867
123        1.240   2.626   0.000   3.865
124        1.239   2.622   0.000   3.862
125        1.240   2.624   0.000   3.864
126        1.240   2.625   0.000   3.865
127        1.258   2.578   0.000   3.837
128        1.258   2.580   0.000   3.838
129        1.258   2.578   0.000   3.836
130        1.257   2.581   0.000   3.838
131        1.258   2.579   0.000   3.837
132        1.250   2.578   0.000   3.828
133        1.240   2.624   0.000   3.864
134        1.239   2.623   0.000   3.862
135        1.238   2.635   0.000   3.873
136        1.240   2.624   0.000   3.864
137        1.240   2.621   0.000   3.861
138        1.240   2.627   0.000   3.867
139        1.240   2.625   0.000   3.865
140        1.239   2.624   0.000   3.862
141        1.239   2.623   0.000   3.863
142        1.240   2.623   0.000   3.863
143        1.240   2.624   0.000   3.864
144        1.238   2.635   0.000   3.873
145        1.599   3.512   0.000   5.111
146        1.599   3.512   0.000   5.111
147        1.599   3.512   0.000   5.111
148        1.599   3.515   0.000   5.114
149        1.599   3.512   0.000   5.111
150        1.599   3.512   0.000   5.111
151        1.599   3.511   0.000   5.110
152        1.602   3.509   0.000   5.110
153        1.599   3.512   0.000   5.111
154        1.599   3.515   0.000   5.114
155        1.599   3.511   0.000   5.110
156        1.602   3.509   0.000   5.111
157        1.560   3.585   0.000   5.144
158        1.560   3.585   0.000   5.144
159        1.560   3.586   0.000   5.146
160        1.560   3.585   0.000   5.144
161        1.560   3.585   0.000   5.145
162        1.559   3.583   0.000   5.142
163        1.560   3.586   0.000   5.146
164        1.560   3.584   0.000   5.143
165        1.560   3.585   0.000   5.144
166        1.560   3.584   0.000   5.144
167        1.559   3.583   0.000   5.142
168        1.560   3.586   0.000   5.145
169        1.606   3.232   0.000   4.837
------------------------------------------------
tot      166.117 318.122  87.983 572.222
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.027   0.910   0.947
  2        0.010   0.025   0.813   0.849
  3       -0.010  -0.027  -0.912  -0.949
  4       -0.011  -0.027  -0.906  -0.943
  5        0.011   0.026   0.915   0.952
  6        0.011   0.026   0.909   0.946
  7       -0.010  -0.027  -0.914  -0.951
  8       -0.011  -0.027  -0.907  -0.944
  9        0.010   0.027   0.911   0.949
 10        0.010   0.025   0.813   0.848
 11       -0.010  -0.027  -0.911  -0.949
 12       -0.017  -0.002  -1.630  -1.649
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15       -0.000  -0.000   0.000  -0.000
 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  -0.001
 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  -0.001
 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        0.001   0.000   0.000   0.001
 38        0.001  -0.000   0.000   0.000
 39       -0.001  -0.001   0.000  -0.001
 40       -0.001  -0.000   0.000  -0.001
 41        0.001   0.000   0.000   0.001
 42        0.001   0.001   0.000   0.001
 43        0.001   0.000   0.000   0.001
 44        0.001   0.001   0.000   0.001
 45       -0.001  -0.001   0.000  -0.002
 46       -0.001  -0.000   0.000  -0.001
 47        0.001   0.000   0.000   0.001
 48        0.001   0.001   0.000   0.002
 49        0.000   0.000   0.000   0.000
 50        0.000  -0.001   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   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.001  -0.002   0.000  -0.002
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.001
 60       -0.000  -0.000   0.000  -0.001
 61        0.000  -0.001   0.000  -0.001
 62        0.000  -0.002   0.000  -0.002
 63       -0.000   0.001   0.000   0.001
 64       -0.000   0.001   0.000   0.001
 65       -0.000   0.001   0.000   0.001
 66       -0.000  -0.002   0.000  -0.002
 67        0.000  -0.001   0.000  -0.001
 68        0.000  -0.001   0.000  -0.001
 69       -0.000   0.001   0.000   0.001
 70       -0.000   0.001   0.000   0.001
 71       -0.000   0.001   0.000   0.001
 72       -0.000   0.001   0.000   0.001
 73       -0.001  -0.001   0.000  -0.001
 74       -0.001  -0.001   0.000  -0.002
 75        0.001   0.001   0.000   0.002
 76        0.001   0.001   0.000   0.001
 77       -0.001  -0.001   0.000  -0.001
 78        0.000  -0.001   0.000  -0.001
 79       -0.001  -0.001   0.000  -0.001
 80        0.000  -0.001   0.000  -0.001
 81        0.001  -0.000   0.000   0.000
 82        0.001   0.000   0.000   0.001
 83       -0.001  -0.000   0.000  -0.001
 84       -0.001  -0.001   0.000  -0.001
 85       -0.000  -0.000   0.000  -0.001
 86       -0.001  -0.002   0.000  -0.003
 87        0.000  -0.000   0.000   0.000
 88        0.000  -0.002   0.000  -0.001
 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   0.001   0.000   0.001
 93        0.000  -0.001   0.000  -0.001
 94        0.000  -0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000  -0.001   0.000  -0.001
 97       -0.000   0.001   0.000   0.001
 98       -0.000   0.001   0.000   0.001
 99        0.000  -0.001   0.000  -0.001
100        0.000  -0.001   0.000  -0.001
101        0.000  -0.001   0.000  -0.001
102        0.000  -0.001   0.000  -0.001
103       -0.000   0.001   0.000   0.001
104       -0.000  -0.002   0.000  -0.002
105        0.000  -0.001   0.000  -0.001
106        0.000  -0.001   0.000  -0.001
107        0.000  -0.001   0.000  -0.001
108        0.000  -0.001   0.000  -0.001
109        0.022   0.056   0.000   0.077
110        0.021   0.054   0.000   0.075
111       -0.022  -0.055   0.000  -0.077
112       -0.022  -0.055   0.000  -0.077
113        0.022   0.055   0.000   0.076
114        0.022   0.055   0.000   0.077
115        0.002   0.004   0.000   0.006
116        0.002   0.005   0.000   0.008
117       -0.002  -0.004   0.000  -0.006
118       -0.002  -0.004   0.000  -0.006
119       -0.002  -0.004   0.000  -0.006
120       -0.001  -0.005   0.000  -0.007
121        0.002   0.004   0.000   0.006
122        0.002   0.004   0.000   0.006
123       -0.002  -0.004   0.000  -0.006
124       -0.002  -0.005   0.000  -0.007
125       -0.002  -0.004   0.000  -0.006
126       -0.002  -0.004   0.000  -0.006
127       -0.022  -0.056   0.000  -0.077
128       -0.022  -0.056   0.000  -0.077
129        0.022   0.055   0.000   0.077
130        0.021   0.054   0.000   0.074
131       -0.022  -0.056   0.000  -0.077
132        0.001   0.003   0.000   0.004
133       -0.002  -0.004   0.000  -0.006
134       -0.002  -0.005   0.000  -0.007
135       -0.003  -0.009   0.000  -0.011
136        0.002   0.004   0.000   0.006
137        0.002   0.004   0.000   0.006
138        0.002   0.004   0.000   0.006
139       -0.002  -0.004   0.000  -0.006
140       -0.001  -0.005   0.000  -0.007
141        0.002   0.004   0.000   0.006
142        0.002   0.005   0.000   0.007
143        0.002   0.004   0.000   0.006
144       -0.003  -0.009   0.000  -0.011
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000   0.001   0.000   0.001
149       -0.000  -0.000   0.000  -0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152       -0.005  -0.105   0.000  -0.110
153        0.000   0.000   0.000   0.000
154       -0.000   0.001   0.000   0.001
155        0.000   0.000   0.000   0.000
156       -0.005  -0.105   0.000  -0.110
157       -0.000  -0.000   0.000  -0.000
158       -0.000  -0.000   0.000  -0.000
159       -0.000   0.001   0.000   0.001
160       -0.000   0.001   0.000   0.001
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.002   0.000  -0.002
163        0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165        0.000  -0.002   0.000  -0.001
166        0.000  -0.001   0.000  -0.001
167       -0.000  -0.002   0.000  -0.002
168       -0.000  -0.000   0.000  -0.000
169       -0.008  -0.689   0.000  -0.697
------------------------------------------------
tot       -0.013  -0.873  -0.909  -1.795
 

 total amount of memory used by VASP on root node   359365. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      79465. kBytes
   fftplans  :      20934. kBytes
   grid      :      65286. kBytes
   one-center:        528. kBytes
   wavefun   :     163152. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      687.298
                            User time (sec):      681.594
                          System time (sec):        5.704
                         Elapsed time (sec):      690.905
  
                   Maximum memory used (kb):      612444.
                   Average memory used (kb):           0.
  
                          Minor page faults:       136730
                          Major page faults:            8
                 Voluntary context switches:         7614
