 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.26  22:36:35
 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- 120 1.93 124 1.94 110 1.97 152 2.26 148 2.26
   2  0.099  0.893  0.697- 121 1.92 125 1.93 111 1.97 153 2.22 149 2.26
   3  0.250  0.195  0.302- 116 1.94 122 1.94 112 1.97 150 2.26 148 2.26
   4  0.251  0.804  0.697- 117 1.93 123 1.93 113 1.97 151 2.26 149 2.26
   5  0.098  0.195  0.391- 119 1.94 126 1.94 114 1.98 150 2.25 146 2.26
   6  0.402  0.804  0.607- 118 1.93 127 1.93 115 1.97 151 2.26 147 2.26
   7  0.901  0.107  0.302- 142 1.94 138 1.94 128 1.98 154 2.25 146 2.26
   8  0.598  0.893  0.697- 139 1.93 143 1.94 129 1.97 155 2.26 147 2.26
   9  0.750  0.197  0.303- 140 1.93 134 1.94 130 1.97 154 2.26 156 2.26
  10  0.749  0.803  0.696- 141 1.92 135 1.93 131 1.97 157 2.23 155 2.26
  11  0.598  0.197  0.393- 144 1.94 137 1.94 132 1.97 152 2.26 156 2.26
  12  0.902  0.803  0.606- 170 1.86 133 1.94 136 1.94 145 1.95 157 2.27 153 2.28
  13  0.316  0.379  0.387-  50 1.09
  14  0.185  0.621  0.613-  51 1.09
  15  0.123  0.112  0.491-  52 1.09
  16  0.377  0.887  0.508-  53 1.09
  17  0.378  0.008  0.121-  54 1.09
  18  0.124  0.989  0.877-  55 1.09
  19  0.184  0.110  0.118-  56 1.09
  20  0.317  0.887  0.880-  57 1.09
  21  0.378  0.008  0.388-  59 1.09
  22  0.124  0.993  0.614-  58 1.09
  23  0.124  0.379  0.492-  60 1.09
  24  0.376  0.621  0.508-  61 1.09
  25  0.818  0.380  0.387-  86 1.09
  26  0.682  0.620  0.614-  87 1.09
  27  0.624  0.114  0.493-  88 1.09
  28  0.877  0.886  0.507-  89 1.09
  29  0.875  0.008  0.118-  90 1.09
  30  0.624  0.993  0.880-  91 1.09
  31  0.684  0.114  0.121-  92 1.09
  32  0.815  0.887  0.877-  93 1.09
  33  0.877  0.008  0.387-  95 1.09
  34  0.623  0.992  0.613-  94 1.09
  35  0.622  0.379  0.492-  96 1.09
  36  0.879  0.622  0.508-  97 1.09
  37  0.818  0.747  0.494- 170 0.98
  38  0.410  0.315  0.393- 116 1.37  50 1.40  48 1.42
  39  0.090  0.685  0.608- 117 1.37  51 1.40  49 1.42
  40  0.286  0.893  0.578- 118 1.37  53 1.40  46 1.42
  41  0.214  0.106  0.421- 119 1.37  52 1.40  47 1.42
  42  0.002  0.077  0.182- 138 1.37  90 1.40  44 1.42
  43  0.498  0.923  0.816- 139 1.37  91 1.40  45 1.42
  44  0.089  0.105  0.182- 122 1.37  56 1.40  42 1.42
  45  0.411  0.893  0.816- 123 1.37  57 1.40  43 1.42
  46  0.215  0.923  0.607- 125 1.37  58 1.40  40 1.42
  47  0.287  0.077  0.393- 124 1.37  59 1.40  41 1.42
  48  0.496  0.316  0.422- 144 1.37  96 1.40  38 1.42
  49  0.004  0.685  0.579- 145 1.37  97 1.40  39 1.42
  50  0.381  0.378  0.408-  13 1.09  62 1.38  38 1.40
  51  0.119  0.622  0.592-  14 1.09  63 1.38  39 1.40
  52  0.178  0.091  0.468-  15 1.09  64 1.38  41 1.40
  53  0.323  0.909  0.532-  16 1.09  65 1.38  40 1.40
  54  0.444  0.031  0.122-  17 1.09  66 1.38  78 1.40
  55  0.057  0.966  0.875-  18 1.09  67 1.38  79 1.40
  56  0.118  0.089  0.120-  19 1.09  68 1.38  44 1.40
  57  0.383  0.909  0.878-  20 1.09  69 1.38  45 1.40
  58  0.179  0.969  0.592-  22 1.09  70 1.38  46 1.40
  59  0.323  0.031  0.409-  21 1.09  71 1.38  47 1.40
  60  0.058  0.378  0.469-  23 1.09  72 1.38  84 1.40
  61  0.443  0.622  0.531-  24 1.09  73 1.38  85 1.40
  62  0.441  0.439  0.454- 159 1.38  50 1.38 108 1.42
  63  0.059  0.561  0.546- 158 1.38  51 1.38 109 1.42
  64  0.215  0.046  0.484- 160 1.38  52 1.38  71 1.42
  65  0.286  0.955  0.516- 161 1.38  53 1.38  70 1.42
  66  0.473  0.016  0.062- 162 1.38  54 1.38 104 1.42
  67  0.027  0.982  0.936- 163 1.38  55 1.38 105 1.42
  68  0.058  0.044  0.059- 163 1.38  56 1.38 102 1.42
  69  0.442  0.954  0.939- 162 1.38  57 1.38 103 1.42
  70  0.215  0.985  0.546- 160 1.38  58 1.38  65 1.42
  71  0.286  0.016  0.455- 161 1.38  59 1.38  64 1.42
  72  0.029  0.439  0.485- 158 1.38  60 1.38  98 1.42
  73  0.471  0.561  0.516- 159 1.38  61 1.38  99 1.42
  74  0.911  0.316  0.393- 134 1.37  86 1.40  84 1.42
  75  0.589  0.684  0.607- 135 1.37  87 1.40  85 1.42
  76  0.787  0.893  0.578- 136 1.37  89 1.40  82 1.42
  77  0.715  0.108  0.423- 137 1.37  88 1.40  83 1.42
  78  0.503  0.078  0.185- 120 1.37  54 1.40  80 1.42
  79  0.997  0.920  0.813- 121 1.37  55 1.40  81 1.42
  80  0.590  0.107  0.185- 140 1.37  92 1.40  78 1.42
  81  0.910  0.892  0.813- 141 1.37  93 1.40  79 1.42
  82  0.715  0.922  0.607- 143 1.37  94 1.40  76 1.42
  83  0.786  0.078  0.393- 142 1.37  95 1.40  77 1.42
  84  0.998  0.315  0.422- 126 1.37  60 1.40  74 1.42
  85  0.502  0.684  0.578- 127 1.37  61 1.40  75 1.42
  86  0.883  0.378  0.409-  25 1.09  98 1.38  74 1.40
  87  0.617  0.622  0.592-  26 1.09  99 1.38  75 1.40
  88  0.679  0.092  0.470-  27 1.09 100 1.38  77 1.40
  89  0.823  0.909  0.531-  28 1.09 101 1.38  76 1.40
  90  0.942  0.031  0.120-  29 1.09 102 1.38  42 1.40
  91  0.557  0.969  0.878-  30 1.09 103 1.38  43 1.40
  92  0.618  0.092  0.122-  31 1.09 104 1.38  80 1.40
  93  0.881  0.908  0.875-  32 1.09 105 1.38  81 1.40
  94  0.678  0.969  0.591-  34 1.09 106 1.38  82 1.40
  95  0.822  0.031  0.409-  33 1.09 107 1.38  83 1.40
  96  0.556  0.378  0.469-  35 1.09 108 1.38  48 1.40
  97  0.944  0.623  0.532-  36 1.09 109 1.38  49 1.40
  98  0.943  0.439  0.455- 165 1.38  86 1.38  72 1.42
  99  0.557  0.561  0.546- 164 1.38  87 1.38  73 1.42
 100  0.715  0.046  0.485- 166 1.38  88 1.38 107 1.42
 101  0.786  0.954  0.516- 167 1.38  89 1.38 106 1.42
 102  0.971  0.015  0.059- 168 1.38  90 1.38  68 1.42
 103  0.528  0.985  0.939- 169 1.38  91 1.38  69 1.42
 104  0.559  0.046  0.061- 169 1.38  92 1.38  66 1.42
 105  0.940  0.953  0.936- 168 1.38  93 1.38  67 1.42
 106  0.715  0.985  0.546- 166 1.38  94 1.38 101 1.42
 107  0.786  0.016  0.455- 167 1.38  95 1.38 100 1.42
 108  0.527  0.439  0.484- 164 1.38  96 1.38  62 1.42
 109  0.973  0.562  0.516- 165 1.38  97 1.38  63 1.42
 110  0.427  0.209  0.354- 144 1.33 116 1.33   1 1.97
 111  0.074  0.791  0.648- 145 1.32 117 1.33   2 1.97
 112  0.250  0.144  0.353- 119 1.33 124 1.33   3 1.97
 113  0.251  0.855  0.646- 118 1.33 125 1.33   4 1.97
 114  0.072  0.144  0.289- 122 1.33 138 1.33   5 1.98
 115  0.428  0.855  0.709- 123 1.33 139 1.33   6 1.97
 116  0.369  0.247  0.350- 110 1.33  38 1.37   3 1.94
 117  0.132  0.753  0.650- 111 1.33  39 1.37   4 1.93
 118  0.306  0.851  0.604- 113 1.33  40 1.37   6 1.93
 119  0.193  0.148  0.395- 112 1.33  41 1.37   5 1.94
 120  0.496  0.104  0.253- 132 1.33  78 1.37   1 1.93
 121  0.004  0.894  0.745- 133 1.34  79 1.37   2 1.92
 122  0.130  0.147  0.250- 114 1.33  44 1.37   3 1.94
 123  0.370  0.851  0.748- 115 1.33  45 1.37   4 1.93
 124  0.307  0.103  0.350- 112 1.33  47 1.37   1 1.94
 125  0.195  0.897  0.650- 113 1.33  46 1.37   2 1.93
 126  0.005  0.247  0.396- 128 1.33  84 1.37   5 1.94
 127  0.495  0.753  0.604- 129 1.33  85 1.37   6 1.93
 128  0.928  0.209  0.354- 126 1.33 134 1.33   7 1.98
 129  0.572  0.791  0.646- 127 1.33 135 1.33   8 1.97
 130  0.750  0.146  0.355- 142 1.33 137 1.33   9 1.97
 131  0.750  0.855  0.646- 136 1.33 143 1.33  10 1.97
 132  0.573  0.146  0.291- 140 1.33 120 1.33  11 1.97
 133  0.927  0.853  0.706- 121 1.34 141 1.34  12 1.94
 134  0.870  0.248  0.351- 128 1.33  74 1.37   9 1.94
 135  0.630  0.752  0.649- 129 1.33  75 1.37  10 1.93
 136  0.807  0.852  0.605- 131 1.33  76 1.37  12 1.94
 137  0.694  0.150  0.397- 130 1.33  77 1.37  11 1.94
 138  0.995  0.103  0.251- 114 1.33  42 1.37   7 1.94
 139  0.505  0.897  0.748- 115 1.33  43 1.37   8 1.93
 140  0.631  0.150  0.253- 132 1.33  80 1.37   9 1.93
 141  0.869  0.850  0.745- 133 1.34  81 1.37  10 1.92
 142  0.806  0.104  0.351- 130 1.33  83 1.37   7 1.94
 143  0.694  0.896  0.649- 131 1.33  82 1.37   8 1.94
 144  0.504  0.247  0.396- 110 1.33  48 1.37  11 1.94
 145  0.997  0.753  0.606- 111 1.32  49 1.37  12 1.95
 146  1.000  0.110  0.387-   7 2.26   5 2.26
 147  0.500  0.889  0.611-   8 2.26   6 2.26
 148  0.306  0.110  0.222-   3 2.26   1 2.26
 149  0.196  0.889  0.778-   2 2.26   4 2.26
 150  0.194  0.276  0.387-   5 2.25   3 2.26
 151  0.306  0.723  0.612-   4 2.26   6 2.26
 152  0.500  0.112  0.389-  11 2.26   1 2.26
 153  0.002  0.891  0.614-   2 2.22  12 2.28
 154  0.805  0.112  0.222-   7 2.25   9 2.26
 155  0.694  0.889  0.777-   8 2.26  10 2.26
 156  0.695  0.278  0.389-  11 2.26   9 2.26
 157  0.806  0.723  0.614-  10 2.23  12 2.27
 158  0.087  0.500  0.531-  72 1.38  63 1.38
 159  0.413  0.500  0.470-  73 1.38  62 1.38
 160  0.180  0.031  0.531-  70 1.38  64 1.38
 161  0.322  0.971  0.471-  65 1.38  71 1.38
 162  0.415  0.970  0.000-  69 1.38  66 1.38
 163  0.086  0.027  0.998-  67 1.38  68 1.38
 164  0.585  0.500  0.531-  99 1.38 108 1.38
 165  0.915  0.500  0.470-  98 1.38 109 1.38
 166  0.680  0.031  0.531- 106 1.38 100 1.38
 167  0.821  0.970  0.470- 101 1.38 107 1.38
 168  0.912  0.970  0.998- 105 1.38 102 1.38
 169  0.587  0.030  0.000- 103 1.38 104 1.38
 170  0.882  0.754  0.510-  37 0.98  12 1.86
 

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 =    170
   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  25  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 =     763.0000    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.               =      39.12       264.01
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.795469  1.503218  8.609368  0.632771
  Thomas-Fermi vector in A             =   1.901803
 
 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           88
 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) 
   0.40220259  0.10665478  0.30311439
   0.09924582  0.89328926  0.69706407
   0.24967773  0.19526860  0.30180589
   0.25092777  0.80354634  0.69734961
   0.09806070  0.19531227  0.39134875
   0.40181144  0.80354591  0.60709887
   0.90114659  0.10656218  0.30237023
   0.59842957  0.89329671  0.69660752
   0.75028555  0.19721792  0.30346004
   0.74949157  0.80306803  0.69645569
   0.59849404  0.19718639  0.39317443
   0.90174284  0.80261678  0.60601476
   0.31551502  0.37918906  0.38669619
   0.18470838  0.62072454  0.61329987
   0.12271126  0.11208848  0.49110308
   0.37735434  0.88710977  0.50827474
   0.37771639  0.00767928  0.12089969
   0.12355614  0.98881014  0.87699188
   0.18370950  0.10959314  0.11848013
   0.31747577  0.88670830  0.87951456
   0.37832847  0.00821476  0.38782435
   0.12381395  0.99275983  0.61361702
   0.12404687  0.37898994  0.49213796
   0.37631420  0.62102071  0.50785810
   0.81755151  0.37964374  0.38739163
   0.68235959  0.62039947  0.61358644
   0.62427377  0.11420063  0.49340811
   0.87666972  0.88554305  0.50720410
   0.87487841  0.00808675  0.11843971
   0.62366990  0.99289347  0.87950576
   0.68385333  0.11390121  0.12085564
   0.81459920  0.88732549  0.87670168
   0.87666845  0.00781593  0.38678636
   0.62345912  0.99205100  0.61299568
   0.62222758  0.37921248  0.49181252
   0.87891942  0.62207623  0.50753887
   0.81824290  0.74734691  0.49362421
   0.40980045  0.31534807  0.39256137
   0.09036324  0.68455649  0.60774768
   0.28638360  0.89346732  0.57822533
   0.21402108  0.10591863  0.42138620
   0.00177251  0.07657730  0.18230073
   0.49782997  0.92261557  0.81580850
   0.08881138  0.10479824  0.18225460
   0.41144337  0.89338709  0.81587224
   0.21460719  0.92263450  0.60737923
   0.28652083  0.07734220  0.39294382
   0.49637839  0.31552532  0.42167640
   0.00371647  0.68476700  0.57904205
   0.38119844  0.37758936  0.40840381
   0.11890787  0.62230800  0.59178917
   0.17783987  0.09059097  0.46820770
   0.32270049  0.90901127  0.53162823
   0.44404038  0.03119634  0.12240097
   0.05656378  0.96647002  0.87544241
   0.11754348  0.08864145  0.12003220
   0.38304708  0.90871289  0.87798893
   0.17852680  0.96936741  0.59185135
   0.32320249  0.03124765  0.40916248
   0.05760628  0.37756053  0.46888034
   0.44262284  0.62238331  0.53124734
   0.44052246  0.43857470  0.45424587
   0.05928158  0.56148135  0.54630986
   0.21506362  0.04568861  0.48438801
   0.28631830  0.95474219  0.51633510
   0.47305330  0.01580884  0.06150312
   0.02726074  0.98231021  0.93633352
   0.05781645  0.04359214  0.05908616
   0.44245581  0.95434018  0.93889662
   0.21525102  0.98475984  0.54627254
   0.28645995  0.01596457  0.45478482
   0.02870333  0.43866508  0.48461033
   0.47130110  0.56132355  0.51589047
   0.91146737  0.31571782  0.39332160
   0.58871101  0.68434292  0.60707348
   0.78682358  0.89343553  0.57810770
   0.71458083  0.10756336  0.42285690
   0.50345409  0.07807965  0.18451922
   0.99665834  0.92044396  0.81320445
   0.58982168  0.10741956  0.18455083
   0.90978271  0.89211144  0.81306764
   0.71454186  0.92227741  0.60680453
   0.78617667  0.07821287  0.39347447
   0.99799562  0.31540031  0.42203968
   0.50233998  0.68445951  0.57792425
   0.88317097  0.37799450  0.40911791
   0.61688220  0.62210697  0.59164303
   0.67873119  0.09217776  0.46978101
   0.82303049  0.90873137  0.53120899
   0.94184395  0.03057672  0.12003012
   0.55733828  0.96932885  0.87794074
   0.61828494  0.09192322  0.12240304
   0.88079501  0.90825964  0.87524134
   0.67833965  0.96893015  0.59127717
   0.82225534  0.03140466  0.40888575
   0.55576181  0.37767670  0.46855335
   0.94420908  0.62269930  0.53188371
   0.94267561  0.43890866  0.45470139
   0.55729556  0.56124110  0.54601499
   0.71532032  0.04643736  0.48501195
   0.78635530  0.95446799  0.51596147
   0.97105625  0.01475856  0.05906076
   0.52843173  0.98458048  0.93887330
   0.55899458  0.04607822  0.06149846
   0.94036009  0.95340865  0.93625838
   0.71536763  0.98465193  0.54607355
   0.78593912  0.01607992  0.45463972
   0.52656320  0.43857919  0.48428178
   0.97318812  0.56173474  0.51643045
   0.42709428  0.20891668  0.35368986
   0.07357648  0.79107718  0.64766444
   0.24981520  0.14425870  0.35318822
   0.25054188  0.85465007  0.64604450
   0.07206822  0.14399476  0.28879189
   0.42777673  0.85481855  0.70935983
   0.36892120  0.24705618  0.35013851
   0.13171890  0.75261732  0.65033586
   0.30645523  0.85119511  0.60413881
   0.19345545  0.14757095  0.39477935
   0.49625502  0.10396288  0.25261200
   0.00425932  0.89442655  0.74529823
   0.13022358  0.14691189  0.25040957
   0.37012837  0.85124817  0.74778723
   0.30652732  0.10304120  0.35046706
   0.19460212  0.89660676  0.64960258
   0.00481747  0.24704671  0.39550226
   0.49546074  0.75267535  0.60385742
   0.92760426  0.20897883  0.35377744
   0.57246864  0.79097044  0.64567553
   0.75013043  0.14598552  0.35463975
   0.75028008  0.85492442  0.64609632
   0.57315949  0.14601602  0.29099950
   0.92689261  0.85292554  0.70638785
   0.86990239  0.24766366  0.35089252
   0.63009037  0.75247022  0.64921443
   0.80695786  0.85197469  0.60506021
   0.69432095  0.14971126  0.39676827
   0.99463296  0.10271881  0.25052565
   0.50480306  0.89672739  0.74764731
   0.63095367  0.14968927  0.25268092
   0.86860740  0.85018266  0.74502824
   0.80607758  0.10399614  0.35101171
   0.69396587  0.89636217  0.64897243
   0.50398037  0.24748054  0.39564581
   0.99673869  0.75299124  0.60647390
   0.99969862  0.10995526  0.38685891
   0.50018197  0.88886369  0.61127623
   0.30601996  0.11022597  0.22152826
   0.19555067  0.88918265  0.77823304
   0.19375906  0.27608217  0.38658995
   0.30606258  0.72267829  0.61188151
   0.50047889  0.11184233  0.38902091
   0.00213758  0.89066721  0.61442440
   0.80507519  0.11164774  0.22212421
   0.69432827  0.88862792  0.77739301
   0.69467693  0.27824444  0.38876232
   0.80565533  0.72296953  0.61379632
   0.08690127  0.50001803  0.53055603
   0.41285364  0.50002871  0.47017900
   0.17997262  0.03053190  0.53057832
   0.32217191  0.97058290  0.47087030
   0.41488078  0.96975137  0.00018241
   0.08586098  0.02730158  0.99766978
   0.58469354  0.49988846  0.53051250
   0.91512220  0.50024971  0.47029404
   0.68030486  0.03086493  0.53096180
   0.82130169  0.97011573  0.47003286
   0.91228787  0.96975608  0.99756510
   0.58671597  0.03039918  0.00016168
   0.88175926  0.75414863  0.50961900
 
 position of ions in cartesian coordinates  (Angst):
   5.16851000 -0.99517000  5.84917000
  -2.58228000 12.13400000 13.45118000
   2.57995000  0.99160000  5.82392000
  -0.00120000 10.13347000 13.45669000
   0.00055000 -0.00264000  7.55182000
   2.56856000 11.13654000 11.71513000
  12.89727000 -0.98896000  5.83481000
   5.14919000 12.13924000 13.44237000
  10.32298000  1.01660000  5.85584000
   7.72306000 10.13276000 13.43944000
   7.74063000  0.01878000  7.58705000
  10.31566000 11.12791000 11.69421000
   2.90288000  4.14151000  7.46204000
  -0.33507000  6.99867000 11.83479000
   0.34051000 -2.96361000  9.47677000
   2.22831000 14.09474000  9.80813000
   5.51697000 -1.17281000  2.33299000
  -2.91859000 12.26017000 16.92323000
   2.25438000  1.12232000  2.28630000
   0.34287000  9.95971000 16.97191000
   4.83538000 -4.12759000  7.48381000
  -2.24434000 15.27532000 11.84091000
  -0.33410000  2.96516000  9.49674000
   2.90379000  8.17718000  9.80009000
  10.67439000  4.14390000  7.47546000
   7.37161000  6.98825000 11.84032000
   8.09622000 -2.94222000  9.52125000
   9.96749000 14.07177000  9.78747000
  13.22127000 -1.13640000  2.28552000
   4.80903000 12.32311000 16.97174000
   9.98224000  1.19180000  2.33214000
   8.04694000 10.00471000 16.91763000
  12.55634000 -4.12493000  7.46378000
   5.49656000 15.26645000 11.82892000
   7.38094000  2.97373000  9.49046000
  10.68517000  8.20422000  9.79393000
   9.45641000 11.14695000  9.52542000
   4.51349000  2.65545000  7.57522000
  -1.94739000  8.48105000 11.72765000
   0.62231000 13.45878000 11.15796000
   1.95067000 -2.32607000  8.13145000
  -0.64230000 -0.32182000  3.51784000
   3.20724000 11.46693000 15.74258000
   0.63246000  0.30679000  3.51695000
   1.94515000 10.81570000 15.74381000
  -0.64023000 13.78391000 11.72054000
   3.22104000 -2.64596000  7.58260000
   5.77854000  2.33580000  8.13705000
  -3.21557000  8.80478000 11.17372000
   3.86811000  3.86464000  7.88093000
  -1.30258000  7.27299000 11.41970000
   1.30917000 -3.18760000  9.03496000
   1.26477000 14.32263000 10.25878000
   6.47915000 -0.66609000  2.36196000
  -3.89405000 11.78018000 16.89333000
   1.28010000  0.63876000  2.31625000
   1.30514000 10.46641000 16.94247000
  -1.28012000 14.99660000 11.42090000
   3.86680000 -3.85212000  7.89557000
  -1.29919000  3.19184000  9.04794000
   3.86667000  7.94755000 10.25143000
   4.51009000  4.71245000  8.76554000
  -1.95059000  6.42468000 10.54209000
   1.96033000 -4.36680000  9.34719000
   0.62220000 15.51041000  9.96367000
   7.12572000 -0.33172000  1.18682000
  -4.54627000 11.45596000 18.06834000
   0.62955000  0.31350000  1.14018000
   1.94936000 10.80496000 18.11780000
  -0.63359000 15.84576000 10.54137000
   3.21959000 -4.69933000  8.77594000
  -1.94599000  4.37698000  9.35148000
   4.50891000  6.75926000  9.95509000
  12.27933000  2.65523000  7.58989000
   5.77227000  8.48379000 11.71464000
   8.37246000 13.45938000 11.15569000
   9.69422000 -2.30581000  8.15983000
   7.11706000 -0.31304000  3.56065000
  10.94441000 11.44754000 15.69233000
   8.37832000  0.33961000  3.56126000
   9.67294000 10.81848000 15.68969000
   7.10412000 13.78235000 11.70945000
  10.95503000 -2.63248000  7.59284000
  13.54592000  2.32898000  8.14406000
   4.50975000  8.81036000 11.15215000
  11.63871000  3.86572000  7.89471000
   6.40990000  7.27014000 11.41688000
   9.05774000 -3.16977000  9.06532000
   9.01464000 14.32106000 10.25069000
  14.19582000 -0.65353000  2.31621000
   3.84702000 11.81604000 16.94154000
   9.01989000  0.68545000  2.36200000
   9.02149000 10.48686000 16.88945000
   6.46255000 14.99325000 11.40982000
  11.59539000 -3.84555000  7.89023000
   6.41574000  3.19806000  9.04163000
  11.63172000  7.94751000 10.26371000
  12.28434000  4.71482000  8.77433000
   5.76299000  6.42261000 10.53640000
   9.70370000 -4.35707000  9.35923000
   8.36740000 15.50846000  9.95646000
  14.84678000 -0.32795000  1.13969000
   3.20236000 11.47826000 18.11735000
   8.37806000  0.34202000  1.18673000
   9.66909000 10.81355000 18.06689000
   7.11196000 15.84557000 10.53753000
  10.95455000 -4.69515000  8.77314000
   5.76489000  4.37872000  9.34514000
  12.27862000  6.76241000  9.96551000
   5.15793000  0.71870000  6.82512000
  -2.58691000 10.40817000 12.49792000
   2.58169000 -0.71478000  6.81544000
  -0.00723000 11.84108000 12.46666000
  -0.00381000 -0.00493000  5.57279000
   2.57338000 11.14112000 13.68845000
   4.16727000  1.60702000  6.75659000
  -1.59362000  9.52250000 12.54947000
   0.97588000 12.22994000 11.65801000
   1.59285000 -1.10332000  7.61802000
   6.76247000 -0.49378000  4.87463000
  -4.18081000 11.62322000 14.38195000
   0.98838000  0.48659000  4.83213000
   1.59062000 10.63456000 14.42998000
   3.57392000 -1.60189000  6.76293000
  -0.99158000 12.73534000 12.53532000
  -1.58839000  1.10262000  7.63197000
   4.15919000 10.04037000 11.65258000
  12.90839000  0.71911000  6.82681000
   5.14430000 10.42790000 12.45954000
  10.32129000 -0.69248000  6.84345000
   7.73082000 11.84661000 12.46766000
   7.74509000  0.01552000  5.61539000
  10.31523000 11.13202000 13.63110000
  11.92189000  1.61216000  6.77114000
   6.12739000  9.53169000 12.52783000
   8.72221000 12.23705000 11.67579000
   9.33851000 -1.07779000  7.65640000
  14.48892000 -0.49828000  4.83437000
   3.55852000 11.64832000 14.42728000
   8.72956000  0.52316000  4.87596000
   9.31991000 10.64151000 14.37674000
  11.30602000 -1.58669000  6.77344000
   6.74378000 12.73690000 12.52316000
   6.14010000  1.11068000  7.63474000
  11.91435000 10.01832000 11.70307000
  14.19633000 -1.85248000  7.46518000
   3.85972000 12.98898000 11.79574000
   3.88057000 -0.00891000  4.27481000
  -1.28998000 11.14046000 15.01749000
   1.28522000  1.84790000  7.45999000
   1.28330000  9.28356000 11.80742000
   6.45498000 -1.83451000  7.50690000
  -3.86576000 12.99413000 11.85649000
  11.60366000  0.01611000  4.28631000
   6.43765000 11.13745000 15.00128000
   9.03116000  1.87188000  7.50191000
   9.01424000  9.26876000 11.84437000
  -1.32267000  5.23182000 10.23809000
   3.88097000  5.90311000  9.07300000
   1.33690000 -5.21751000 10.23852000
   1.25379000 16.36828000  9.08634000
   3.90779000 21.58117000  0.00352000
  -1.31899000-10.48083000 19.25194000
   6.38654000  5.22942000 10.23725000
  11.65818000  5.90675000  9.07522000
   9.08314000 -5.21436000 10.24592000
   8.98664000 16.36719000  9.07018000
   9.03354000 10.49600000 19.24992000
   9.00652000  0.67478000  0.00312000
  10.38104000 11.12056000  9.83407000
 


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


 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   359652. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      79752. kBytes
   fftplans  :      20934. kBytes
   grid      :      65286. kBytes
   one-center:        528. kBytes
   wavefun   :     163152. kBytes
 
     INWAV:  cpu time   21.2634: real time   21.3908
 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          839 (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    0.0096: real time    0.0097


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


    POTLOK:  cpu time    1.0582: real time    1.0618
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time   35.6189: real time   35.8094
    CORREC:  cpu time   11.0159: real time   11.0476
    CHARGE:  cpu time    2.7497: real time    2.7549
    --------------------------------------------
      LOOP:  cpu time   50.5408: real time   50.7720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226920E+04  (-0.1987937E-07)
 number of electron     763.0000032 magnetization       1.0000000
 augmentation part       74.2211810 magnetization       0.6696213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       406.48258464
  Ewald energy   TEWEN  =     91446.48551426
  -Hartree energ DENC   =   -127333.31685814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2603.42335404
  PAW double counting   =     72495.24418507   -73262.51169884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8310.62723664
  atomic energy  EATOM  =     40727.89985720
  ---------------------------------------------------
  free energy    TOTEN  =     -1226.92029840 eV

  energy without entropy =    -1226.92029840  energy(sigma->0) =    -1226.92029840


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




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


    POTLOK:  cpu time    1.0515: real time    1.0534
    SETDIJ:  cpu time    0.0402: real time    0.0402
    TRIAL :  cpu time   35.8392: real time   35.9297
    CORREC:  cpu time   10.9504: real time   10.9719
    CHARGE:  cpu time    2.7487: real time    2.7565
    --------------------------------------------
      LOOP:  cpu time   50.6310: real time   50.7529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8636562E-08  (-0.1369198E-07)
 number of electron     763.0000032 magnetization       1.0000000
 augmentation part       74.2211876 magnetization       0.6696208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       406.48258464
  Ewald energy   TEWEN  =     91446.48551426
  -Hartree energ DENC   =   -127333.31693562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2603.42335785
  PAW double counting   =     72495.25338486   -73262.52094793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8310.62711366
  atomic energy  EATOM  =     40727.89985720
  ---------------------------------------------------
  free energy    TOTEN  =     -1226.92029841 eV

  energy without entropy =    -1226.92029841  energy(sigma->0) =    -1226.92029841


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


  average scaling for gradient   1.0970


 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 -90.8670       2 -90.9959       3 -90.8658       4 -90.9002       5 -90.8622
       6 -90.9123       7 -90.8600       8 -90.9321       9 -90.8611      10 -91.0326
      11 -90.8649      12 -91.4611      13 -40.7865      14 -40.7361      15 -40.7814
      16 -40.7931      17 -40.7982      18 -40.8628      19 -40.8108      20 -40.8235
      21 -40.7811      22 -40.7938      23 -40.7570      24 -40.8124      25 -40.7391
      26 -40.8332      27 -40.7815      28 -40.5866      29 -40.8122      30 -40.8299
      31 -40.7982      32 -40.8698      33 -40.7644      34 -40.8042      35 -40.7903
      36 -40.4997      37 -41.2558      38 -58.1815      39 -58.1151      40 -58.1862
      41 -58.1703      42 -58.2025      43 -58.2140      44 -58.2003      45 -58.2097
      46 -58.1927      47 -58.1705      48 -58.1751      49 -58.0866      50 -57.4426
      51 -57.3598      52 -57.4298      53 -57.4360      54 -57.4426      55 -57.5225
      56 -57.4688      57 -57.4657      58 -57.4412      59 -57.4282      60 -57.4034
      61 -57.4676      62 -58.9960      63 -58.9179      64 -58.9829      65 -58.9894
      66 -58.9985      67 -59.0852      68 -59.0265      69 -59.0178      70 -58.9924
      71 -58.9821      72 -58.9483      73 -59.0201      74 -58.1405      75 -58.2281
      76 -58.2140      77 -58.1687      78 -58.1789      79 -58.3117      80 -58.1798
      81 -58.3170      82 -58.2102      83 -58.1650      84 -58.1481      85 -58.2199
      86 -57.3831      87 -57.4724      88 -57.4306      89 -57.3817      90 -57.4734
      91 -57.4698      92 -57.4443      93 -57.5293      94 -57.4387      95 -57.4185
      96 -57.4349      97 -57.2805      98 -58.9362      99 -59.0238     100 -58.9815
     101 -58.9792     102 -59.0289     103 -59.0203     104 -58.9991     105 -59.0889
     106 -58.9968     107 -58.9731     108 -58.9923     109 -58.8826     110 -73.6343
     111 -73.6511     112 -73.6254     113 -73.6602     114 -73.6386     115 -73.6698
     116 -73.1736     117 -73.1492     118 -73.2049     119 -73.1683     120 -73.1782
     121 -73.3661     122 -73.1806     123 -73.2161     124 -73.1691     125 -73.2123
     126 -73.1512     127 -73.2341     128 -73.6058     129 -73.6908     130 -73.6244
     131 -73.7420     132 -73.6337     133 -73.9658     134 -73.1496     135 -73.2439
     136 -73.2804     137 -73.1643     138 -73.1789     139 -73.2189     140 -73.1772
     141 -73.3702     142 -73.1638     143 -73.2460     144 -73.1747     145 -73.1538
     146 -98.5357     147 -98.5825     148 -98.5385     149 -98.5865     150 -98.5446
     151 -98.5665     152 -98.5350     153 -98.5919     154 -98.5401     155 -98.6292
     156 -98.5235     157 -98.6958     158 -80.4008     159 -80.4692     160 -80.4502
     161 -80.4521     162 -80.4759     163 -80.5179     164 -80.4745     165 -80.3654
     166 -80.4560     167 -80.4271     168 -80.5185     169 -80.4767     170 -76.8769
 
 
 
 E-fermi :  -2.6281     XC(G=0):  -3.1677     alpha+bet : -2.4921


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4488      1.00000
      2     -26.4185      1.00000
      3     -26.4139      1.00000
      4     -26.3922      1.00000
      5     -26.3772      1.00000
      6     -26.3169      1.00000
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    469       2.8790      0.00000
    470       2.9261      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4496      1.00000
      2     -26.4185      1.00000
      3     -26.4138      1.00000
      4     -26.3906      1.00000
      5     -26.3787      1.00000
      6     -26.3167      1.00000
      7     -26.0996      1.00000
      8     -26.0126      1.00000
      9     -25.9805      1.00000
     10     -25.9689      1.00000
     11     -25.9274      1.00000
     12     -25.9213      1.00000
     13     -25.9056      1.00000
     14     -25.8759      1.00000
     15     -25.8494      1.00000
     16     -25.8201      1.00000
     17     -25.8146      1.00000
     18     -25.7879      1.00000
     19     -25.5754      1.00000
     20     -25.5458      1.00000
     21     -25.5400      1.00000
     22     -25.5173      1.00000
     23     -25.5038      1.00000
     24     -25.4427      1.00000
     25     -20.9725      1.00000
     26     -20.9366      1.00000
     27     -20.8557      1.00000
     28     -20.8290      1.00000
     29     -20.8161      1.00000
     30     -20.8033      1.00000
     31     -20.8000      1.00000
     32     -20.7750      1.00000
     33     -20.7655      1.00000
     34     -20.7505      1.00000
     35     -20.7037      1.00000
     36     -20.6557      1.00000
     37     -20.6170      1.00000
     38     -20.4335      1.00000
     39     -20.3947      1.00000
     40     -20.3811      1.00000
     41     -20.3666      1.00000
     42     -20.3537      1.00000
     43     -20.2959      1.00000
     44     -19.8489      1.00000
     45     -19.8161      1.00000
     46     -19.7844      1.00000
     47     -19.7817      1.00000
     48     -19.7672      1.00000
     49     -19.7109      1.00000
     50     -18.4107      1.00000
     51     -18.3683      1.00000
     52     -18.3298      1.00000
     53     -18.3215      1.00000
     54     -18.3090      1.00000
     55     -18.2665      1.00000
     56     -18.2583      1.00000
     57     -18.1860      1.00000
     58     -18.1585      1.00000
     59     -18.1457      1.00000
     60     -18.1184      1.00000
     61     -18.1168      1.00000
     62     -18.0938      1.00000
     63     -18.0837      1.00000
     64     -18.0438      1.00000
     65     -18.0258      1.00000
     66     -17.9452      1.00000
     67     -17.9323      1.00000
     68     -17.8655      1.00000
     69     -17.8414      1.00000
     70     -17.8185      1.00000
     71     -17.8115      1.00000
     72     -17.7906      1.00000
     73     -17.7365      1.00000
     74     -17.2899      1.00000
     75     -17.2497      1.00000
     76     -17.2073      1.00000
     77     -17.1878      1.00000
     78     -17.1684      1.00000
     79     -17.1280      1.00000
     80     -16.9293      1.00000
     81     -16.8931      1.00000
     82     -16.8888      1.00000
     83     -16.8696      1.00000
     84     -16.8533      1.00000
     85     -16.7968      1.00000
     86     -15.1002      1.00000
     87     -15.0706      1.00000
     88     -15.0581      1.00000
     89     -15.0553      1.00000
     90     -15.0261      1.00000
     91     -15.0161      1.00000
     92     -14.9725      1.00000
     93     -14.9650      1.00000
     94     -14.9628      1.00000
     95     -14.9450      1.00000
     96     -14.9205      1.00000
     97     -14.8914      1.00000
     98     -14.7696      1.00000
     99     -14.7407      1.00000
    100     -14.7275      1.00000
    101     -14.7159      1.00000
    102     -14.6934      1.00000
    103     -14.6379      1.00000
    104     -13.6779      1.00000
    105     -13.6342      1.00000
    106     -13.6194      1.00000
    107     -13.5755      1.00000
    108     -13.5365      1.00000
    109     -13.4890      1.00000
    110     -13.4519      1.00000
    111     -13.4316      1.00000
    112     -13.4156      1.00000
    113     -13.4147      1.00000
    114     -13.3598      1.00000
    115     -13.3147      1.00000
    116     -13.2941      1.00000
    117     -13.2063      1.00000
    118     -13.2050      1.00000
    119     -13.1756      1.00000
    120     -13.1483      1.00000
    121     -13.0920      1.00000
    122     -12.6511      1.00000
    123     -12.6158      1.00000
    124     -12.5989      1.00000
    125     -12.5551      1.00000
    126     -12.5122      1.00000
    127     -12.5004      1.00000
    128     -12.4496      1.00000
    129     -12.4389      1.00000
    130     -12.3873      1.00000
    131     -12.3791      1.00000
    132     -12.3428      1.00000
    133     -12.2951      1.00000
    134     -11.9430      1.00000
    135     -11.8217      1.00000
    136     -11.7358      1.00000
    137     -11.6691      1.00000
    138     -11.6146      1.00000
    139     -11.5758      1.00000
    140     -11.0548      1.00000
    141     -10.8787      1.00000
    142     -10.7507      1.00000
    143     -10.6776      1.00000
    144     -10.6671      1.00000
    145     -10.6539      1.00000
    146     -10.6064      1.00000
    147     -10.5412      1.00000
    148     -10.4538      1.00000
    149     -10.4361      1.00000
    150     -10.4192      1.00000
    151     -10.4041      1.00000
    152     -10.3598      1.00000
    153     -10.3534      1.00000
    154     -10.3387      1.00000
    155     -10.3303      1.00000
    156     -10.2253      1.00000
    157     -10.2023      1.00000
    158     -10.1719      1.00000
    159     -10.1661      1.00000
    160     -10.1567      1.00000
    161     -10.1416      1.00000
    162     -10.1248      1.00000
    163     -10.0854      1.00000
    164     -10.0806      1.00000
    165     -10.0528      1.00000
    166     -10.0346      1.00000
    167      -9.9918      1.00000
    168      -9.9576      1.00000
    169      -9.9361      1.00000
    170      -9.9123      1.00000
    171      -9.8461      1.00000
    172      -9.8006      1.00000
    173      -9.7453      1.00000
    174      -9.7105      1.00000
    175      -9.5915      1.00000
    176      -9.5514      1.00000
    177      -9.5089      1.00000
    178      -9.5060      1.00000
    179      -9.4742      1.00000
    180      -9.4472      1.00000
    181      -9.4298      1.00000
    182      -9.4243      1.00000
    183      -9.4074      1.00000
    184      -9.4022      1.00000
    185      -9.3911      1.00000
    186      -9.3751      1.00000
    187      -9.3455      1.00000
    188      -9.3354      1.00000
    189      -9.2921      1.00000
    190      -9.2749      1.00000
    191      -9.2658      1.00000
    192      -9.2535      1.00000
    193      -9.2015      1.00000
    194      -8.8654      1.00000
    195      -8.8249      1.00000
    196      -8.8079      1.00000
    197      -8.7804      1.00000
    198      -8.7659      1.00000
    199      -8.7149      1.00000
    200      -8.7104      1.00000
    201      -8.5782      1.00000
    202      -8.5152      1.00000
    203      -8.4935      1.00000
    204      -8.4874      1.00000
    205      -8.4796      1.00000
    206      -8.4741      1.00000
    207      -8.4522      1.00000
    208      -8.4492      1.00000
    209      -8.4322      1.00000
    210      -8.4062      1.00000
    211      -8.3906      1.00000
    212      -8.3796      1.00000
    213      -8.3606      1.00000
    214      -8.3406      1.00000
    215      -8.3322      1.00000
    216      -8.2986      1.00000
    217      -8.2917      1.00000
    218      -8.2597      1.00000
    219      -8.2438      1.00000
    220      -8.1970      1.00000
    221      -8.1577      1.00000
    222      -8.0267      1.00000
    223      -7.9969      1.00000
    224      -7.9757      1.00000
    225      -7.9510      1.00000
    226      -7.9260      1.00000
    227      -7.9107      1.00000
    228      -7.8959      1.00000
    229      -7.8176      1.00000
    230      -7.7887      1.00000
    231      -7.7321      1.00000
    232      -7.7137      1.00000
    233      -7.7076      1.00000
    234      -7.6957      1.00000
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    350      -3.4443      1.00000
    351      -3.4270      1.00000
    352      -3.3919      1.00000
    353      -3.3853      1.00000
    354      -3.3668      1.00000
    355      -3.3129      1.00000
    356      -3.2648      1.00000
    357      -3.2322      1.00000
    358      -3.2149      1.00000
    359      -3.2013      1.00000
    360      -3.1784      1.00000
    361      -3.1703      1.00000
    362      -3.1465      1.00000
    363      -3.1311      1.00000
    364      -3.0592      1.00000
    365      -3.0072      1.00000
    366      -2.9661      1.00000
    367      -2.9523      1.00000
    368      -2.9147      1.00000
    369      -2.8971      1.00000
    370      -2.8916      1.00000
    371      -2.8766      1.00000
    372      -2.8610      1.00000
    373      -2.8203      1.00000
    374      -2.8104      1.00000
    375      -2.7840      1.00000
    376      -2.7811      1.00000
    377      -2.7746      1.00000
    378      -2.7259      1.00000
    379      -2.7074      1.00000
    380      -2.7011      1.00000
    381      -2.6994      1.00000
    382      -1.9820      0.00000
    383      -1.8621      0.00000
    384      -1.8254      0.00000
    385      -1.8207      0.00000
    386      -1.7272      0.00000
    387      -1.6541      0.00000
    388      -1.4070      0.00000
    389      -1.3515      0.00000
    390      -1.3092      0.00000
    391      -1.3049      0.00000
    392      -1.2834      0.00000
    393      -1.2409      0.00000
    394      -1.2371      0.00000
    395      -1.2187      0.00000
    396      -1.1706      0.00000
    397      -1.1668      0.00000
    398      -1.1583      0.00000
    399      -1.1071      0.00000
    400      -0.8121      0.00000
    401      -0.5658      0.00000
    402      -0.4972      0.00000
    403      -0.4765      0.00000
    404      -0.4637      0.00000
    405      -0.4577      0.00000
    406      -0.4131      0.00000
    407      -0.3924      0.00000
    408      -0.3645      0.00000
    409      -0.3617      0.00000
    410      -0.3418      0.00000
    411      -0.3363      0.00000
    412      -0.2815      0.00000
    413       0.6291      0.00000
    414       0.6632      0.00000
    415       0.6918      0.00000
    416       0.6956      0.00000
    417       0.7141      0.00000
    418       0.7676      0.00000
    419       0.9533      0.00000
    420       0.9903      0.00000
    421       1.0165      0.00000
    422       1.0222      0.00000
    423       1.0543      0.00000
    424       1.0883      0.00000
    425       1.1050      0.00000
    426       1.1117      0.00000
    427       1.1396      0.00000
    428       1.1610      0.00000
    429       1.1711      0.00000
    430       1.2161      0.00000
    431       1.2474      0.00000
    432       1.2696      0.00000
    433       1.4174      0.00000
    434       1.4257      0.00000
    435       1.4468      0.00000
    436       1.4689      0.00000
    437       1.6155      0.00000
    438       1.6591      0.00000
    439       1.8183      0.00000
    440       1.8279      0.00000
    441       1.8541      0.00000
    442       1.8591      0.00000
    443       1.8681      0.00000
    444       1.8794      0.00000
    445       1.9059      0.00000
    446       1.9091      0.00000
    447       1.9149      0.00000
    448       1.9332      0.00000
    449       1.9665      0.00000
    450       1.9761      0.00000
    451       2.0427      0.00000
    452       2.0722      0.00000
    453       2.0893      0.00000
    454       2.1183      0.00000
    455       2.2823      0.00000
    456       2.3078      0.00000
    457       2.3435      0.00000
    458       2.3861      0.00000
    459       2.3971      0.00000
    460       2.4684      0.00000
    461       2.5112      0.00000
    462       2.5258      0.00000
    463       2.5573      0.00000
    464       2.5948      0.00000
    465       2.6308      0.00000
    466       2.6600      0.00000
    467       2.7144      0.00000
    468       2.7591      0.00000
    469       2.8429      0.00000
    470       2.9136      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
 -8.696   0.005   0.070   0.253  -0.030  -9.041   0.005   0.067
  0.005  -8.939   0.135   0.044   0.171   0.005  -9.275   0.130
  0.070   0.135  -8.724  -0.052   0.054   0.067   0.130  -9.068
  0.253   0.044  -0.052  -8.992   0.082   0.244   0.043  -0.051
 -0.030   0.171   0.054   0.082  -8.900  -0.029   0.165   0.052
 -9.041   0.005   0.067   0.244  -0.029  -9.337   0.004   0.065
  0.005  -9.275   0.130   0.043   0.165   0.004  -9.563   0.125
  0.067   0.130  -9.068  -0.051   0.052   0.065   0.125  -9.362
  0.244   0.043  -0.051  -9.326   0.079   0.235   0.041  -0.049
 -0.029   0.165   0.052   0.079  -9.238  -0.028   0.160   0.050
  0.004  -0.015   0.006  -0.007   0.006   0.004  -0.013   0.006
  0.008  -0.025   0.011  -0.013   0.010   0.007  -0.023   0.010
  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  -0.010  -0.000  -0.000
  0.000   0.004   0.005  -0.000   0.004   0.000   0.004   0.004
 -0.000  -0.006  -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
 -8.149   0.046   0.047   0.183  -0.039  -8.518   0.044   0.045
  0.046  -7.862   0.020  -0.042  -0.264   0.044  -8.241   0.019
  0.047   0.020  -8.151  -0.008   0.147   0.045   0.019  -8.520
  0.183  -0.042  -0.008  -8.359   0.110   0.176  -0.041  -0.008
 -0.039  -0.264   0.147   0.110  -7.994  -0.037  -0.255   0.141
 -8.518   0.044   0.045   0.176  -0.037  -8.837   0.042   0.043
  0.044  -8.241   0.019  -0.041  -0.255   0.042  -8.570   0.018
  0.045   0.019  -8.520  -0.008   0.141   0.043   0.018  -8.839
  0.176  -0.041  -0.008  -8.720   0.106   0.169  -0.039  -0.008
 -0.037  -0.255   0.141   0.106  -8.368  -0.036  -0.246   0.136
  0.013  -0.056   0.007  -0.021   0.053   0.013  -0.055   0.007
  0.024  -0.100   0.013  -0.038   0.095   0.023  -0.098   0.013
 -0.000  -0.024   0.014   0.000   0.033  -0.000  -0.023   0.014
  0.000  -0.028  -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
 -0.000  -0.029   0.016   0.000   0.039  -0.000  -0.028   0.016
  0.000  -0.033  -0.015   0.001   0.008   0.000  -0.032  -0.014
 -0.023   0.000   0.000  -0.013   0.000  -0.022   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.525  -0.174   0.067   0.246  -0.069  -1.937   0.100   0.263   0.913  -0.339  -0.324   0.058   0.044  -0.053   0.096  -0.009
 -0.174   5.280  -0.498   0.181  -1.361   0.095  -3.760   0.595   0.004   1.917   0.497  -0.037  -0.538  -0.316  -0.045   0.041
  0.067  -0.498   3.693  -0.231   0.093   0.261   0.603  -1.654  -0.307  -0.070   0.059  -0.022   0.068   0.026  -0.074   0.002
  0.246   0.181  -0.231   3.231   0.091   0.912  -0.004  -0.305  -2.982   0.619   0.532  -0.097   0.020  -0.035   0.058   0.005
 -0.069  -1.361   0.093   0.091   4.872  -0.335   1.904  -0.060   0.609  -3.426  -0.664   0.078   0.537   0.301  -0.049  -0.031
 -1.937   0.095   0.261   0.912  -0.335   2.055  -0.063  -0.458  -1.633   0.613   0.368  -0.075  -0.053   0.038  -0.058   0.010
  0.100  -3.760   0.603  -0.004   1.904  -0.063   3.737  -0.619  -0.074  -2.131  -0.512   0.056   0.569   0.351   0.040  -0.067
  0.263   0.595  -1.654  -0.305  -0.060  -0.458  -0.619   1.461   0.640   0.015  -0.078   0.026  -0.087  -0.012   0.067   0.010
  0.913   0.004  -0.307  -2.982   0.609  -1.633  -0.074   0.640   3.931  -1.087  -0.608   0.126   0.004   0.044  -0.036  -0.005
 -0.339   1.917  -0.070   0.619  -3.426   0.613  -2.131   0.015  -1.087   3.522   0.716  -0.107  -0.573  -0.307   0.045   0.066
 -0.324   0.497   0.059   0.532  -0.664   0.368  -0.512  -0.078  -0.608   0.716   2.405  -0.450   0.208   0.118  -0.001  -0.047
  0.058  -0.037  -0.022  -0.097   0.078  -0.075   0.056   0.026   0.126  -0.107  -0.450   0.098  -0.050  -0.029   0.000   0.010
  0.044  -0.538   0.068   0.020   0.537  -0.053   0.569  -0.087   0.004  -0.573   0.208  -0.050   0.293  -0.055   0.042  -0.042
 -0.053  -0.316   0.026  -0.035   0.301   0.038   0.351  -0.012   0.044  -0.307   0.118  -0.029  -0.055   0.356  -0.070   0.009
  0.096  -0.045  -0.074   0.058  -0.049  -0.058   0.040   0.067  -0.036   0.045  -0.001   0.000   0.042  -0.070   0.449  -0.007
 -0.009   0.041   0.002   0.005  -0.031   0.010  -0.067   0.010  -0.005   0.066  -0.047   0.010  -0.042   0.009  -0.007   0.008
  0.004   0.013  -0.015   0.009  -0.027  -0.004  -0.041   0.002  -0.009   0.036  -0.027   0.006   0.009  -0.052   0.011  -0.001
 -0.017   0.005   0.008  -0.010   0.005   0.005  -0.006  -0.009   0.003  -0.006   0.000  -0.000  -0.007   0.011  -0.068   0.001
 total augmentation occupancy for first ion, spin component:           2
  0.327   0.096   0.020   0.144  -0.152  -0.134  -0.042  -0.034  -0.171   0.114  -0.002  -0.005  -0.006  -0.002   0.006  -0.001
  0.096   2.563  -0.473  -0.228  -1.623  -0.035  -1.394   0.275   0.098   0.863   0.131   0.029  -0.215  -0.121   0.000  -0.025
  0.020  -0.473   0.594  -0.026   0.432  -0.033   0.268  -0.315   0.061  -0.245  -0.030  -0.004   0.046   0.029  -0.003   0.007
  0.144  -0.228  -0.026   0.171   0.304  -0.171   0.108   0.057   0.059  -0.215   0.000   0.008   0.014   0.009   0.004   0.003
 -0.152  -1.623   0.432   0.304   1.710   0.110   0.876  -0.254  -0.206  -0.882  -0.104  -0.029   0.173   0.100  -0.003   0.023
 -0.134  -0.035  -0.033  -0.171   0.110  -0.016   0.014   0.034   0.162  -0.084   0.002   0.003   0.002   0.001  -0.007   0.001
 -0.042  -1.394   0.268   0.108   0.876   0.014   0.697  -0.156  -0.045  -0.462  -0.073  -0.014   0.120   0.066   0.000   0.015
 -0.034   0.275  -0.315   0.057  -0.254   0.034  -0.156   0.106  -0.064   0.147   0.019   0.002  -0.025  -0.018   0.002  -0.004
 -0.171   0.098   0.061   0.059  -0.206   0.162  -0.045  -0.064  -0.200   0.151  -0.001  -0.004  -0.007  -0.004  -0.004  -0.002
  0.114   0.863  -0.245  -0.215  -0.882  -0.084  -0.462   0.147   0.151   0.384   0.055   0.013  -0.094  -0.056   0.002  -0.014
 -0.002   0.131  -0.030   0.000  -0.104   0.002  -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  -0.029   0.003  -0.014   0.002  -0.004   0.013   0.034  -0.008   0.003   0.002  -0.000  -0.002
 -0.006  -0.215   0.046   0.014   0.173   0.002   0.120  -0.025  -0.007  -0.094  -0.033   0.003   0.020   0.013  -0.000   0.003
 -0.002  -0.121   0.029   0.009   0.100   0.001   0.066  -0.018  -0.004  -0.056  -0.019   0.002   0.013   0.005  -0.000   0.001
  0.006   0.000  -0.003   0.004  -0.003  -0.007   0.000   0.002  -0.004   0.002   0.000  -0.000  -0.000  -0.000  -0.004  -0.000
 -0.001  -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        0.384   0.538   7.340   8.262
  2        0.393   0.557   7.344   8.294
  3        0.383   0.535   7.338   8.255
  4        0.385   0.541   7.341   8.267
  5        0.384   0.537   7.338   8.259
  6        0.385   0.540   7.340   8.266
  7        0.382   0.534   7.337   8.253
  8        0.385   0.539   7.340   8.265
  9        0.384   0.537   7.339   8.260
 10        0.392   0.555   7.344   8.292
 11        0.383   0.536   7.339   8.258
 12        0.421   0.654   7.292   8.367
 13        0.633   0.048   0.000   0.681
 14        0.634   0.048   0.000   0.681
 15        0.634   0.048   0.000   0.681
 16        0.634   0.048   0.000   0.681
 17        0.634   0.048   0.000   0.681
 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   0.681
 21        0.634   0.048   0.000   0.681
 22        0.634   0.048   0.000   0.681
 23        0.634   0.048   0.000   0.681
 24        0.633   0.048   0.000   0.681
 25        0.634   0.048   0.000   0.682
 26        0.634   0.048   0.000   0.681
 27        0.633   0.048   0.000   0.681
 28        0.629   0.048   0.000   0.677
 29        0.633   0.048   0.000   0.681
 30        0.634   0.048   0.000   0.681
 31        0.634   0.048   0.000   0.681
 32        0.634   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        0.633   0.119   0.000   0.752
 38        0.863   1.792   0.000   2.656
 39        0.864   1.794   0.000   2.658
 40        0.864   1.795   0.000   2.659
 41        0.864   1.794   0.000   2.658
 42        0.863   1.791   0.000   2.654
 43        0.864   1.794   0.000   2.658
 44        0.864   1.792   0.000   2.656
 45        0.864   1.795   0.000   2.659
 46        0.864   1.794   0.000   2.658
 47        0.864   1.794   0.000   2.658
 48        0.864   1.795   0.000   2.659
 49        0.864   1.793   0.000   2.657
 50        0.862   1.798   0.000   2.660
 51        0.862   1.800   0.000   2.663
 52        0.862   1.799   0.000   2.661
 53        0.863   1.800   0.000   2.663
 54        0.863   1.800   0.000   2.662
 55        0.862   1.799   0.000   2.662
 56        0.862   1.798   0.000   2.660
 57        0.862   1.800   0.000   2.662
 58        0.862   1.799   0.000   2.661
 59        0.862   1.799   0.000   2.661
 60        0.862   1.798   0.000   2.659
 61        0.862   1.799   0.000   2.661
 62        0.851   1.740   0.000   2.591
 63        0.851   1.739   0.000   2.590
 64        0.851   1.741   0.000   2.592
 65        0.851   1.741   0.000   2.592
 66        0.851   1.741   0.000   2.592
 67        0.851   1.740   0.000   2.591
 68        0.851   1.740   0.000   2.591
 69        0.851   1.741   0.000   2.592
 70        0.851   1.740   0.000   2.591
 71        0.851   1.741   0.000   2.592
 72        0.851   1.740   0.000   2.590
 73        0.851   1.740   0.000   2.591
 74        0.864   1.794   0.000   2.658
 75        0.864   1.795   0.000   2.659
 76        0.863   1.791   0.000   2.655
 77        0.864   1.793   0.000   2.657
 78        0.864   1.795   0.000   2.659
 79        0.864   1.797   0.000   2.661
 80        0.864   1.795   0.000   2.659
 81        0.864   1.796   0.000   2.660
 82        0.864   1.794   0.000   2.659
 83        0.864   1.793   0.000   2.657
 84        0.863   1.792   0.000   2.656
 85        0.864   1.794   0.000   2.658
 86        0.863   1.800   0.000   2.662
 87        0.862   1.800   0.000   2.662
 88        0.862   1.798   0.000   2.660
 89        0.862   1.796   0.000   2.658
 90        0.862   1.797   0.000   2.659
 91        0.862   1.799   0.000   2.662
 92        0.862   1.799   0.000   2.662
 93        0.862   1.799   0.000   2.660
 94        0.863   1.801   0.000   2.664
 95        0.862   1.799   0.000   2.661
 96        0.863   1.800   0.000   2.663
 97        0.863   1.796   0.000   2.659
 98        0.851   1.741   0.000   2.592
 99        0.851   1.741   0.000   2.592
100        0.851   1.740   0.000   2.591
101        0.851   1.738   0.000   2.589
102        0.851   1.740   0.000   2.590
103        0.851   1.741   0.000   2.592
104        0.851   1.741   0.000   2.592
105        0.851   1.739   0.000   2.590
106        0.851   1.740   0.000   2.591
107        0.851   1.741   0.000   2.591
108        0.851   1.742   0.000   2.593
109        0.851   1.739   0.000   2.590
110        1.258   2.577   0.000   3.835
111        1.257   2.586   0.000   3.843
112        1.258   2.577   0.000   3.836
113        1.258   2.578   0.000   3.836
114        1.259   2.575   0.000   3.833
115        1.258   2.578   0.000   3.836
116        1.239   2.622   0.000   3.861
117        1.239   2.626   0.000   3.866
118        1.240   2.626   0.000   3.865
119        1.240   2.624   0.000   3.864
120        1.240   2.625   0.000   3.864
121        1.239   2.625   0.000   3.864
122        1.240   2.622   0.000   3.861
123        1.240   2.626   0.000   3.865
124        1.240   2.624   0.000   3.864
125        1.239   2.625   0.000   3.865
126        1.239   2.623   0.000   3.862
127        1.240   2.625   0.000   3.865
128        1.258   2.577   0.000   3.835
129        1.258   2.578   0.000   3.836
130        1.258   2.576   0.000   3.835
131        1.258   2.584   0.000   3.842
132        1.258   2.577   0.000   3.836
133        1.250   2.581   0.000   3.831
134        1.240   2.624   0.000   3.864
135        1.239   2.626   0.000   3.865
136        1.240   2.625   0.000   3.865
137        1.239   2.622   0.000   3.862
138        1.239   2.621   0.000   3.860
139        1.239   2.625   0.000   3.864
140        1.240   2.624   0.000   3.864
141        1.238   2.625   0.000   3.863
142        1.240   2.622   0.000   3.862
143        1.240   2.626   0.000   3.866
144        1.240   2.624   0.000   3.864
145        1.242   2.625   0.000   3.867
146        1.599   3.511   0.000   5.110
147        1.599   3.510   0.000   5.110
148        1.599   3.511   0.000   5.110
149        1.599   3.512   0.000   5.111
150        1.599   3.511   0.000   5.110
151        1.599   3.510   0.000   5.110
152        1.599   3.511   0.000   5.110
153        1.603   3.499   0.000   5.102
154        1.599   3.511   0.000   5.110
155        1.599   3.512   0.000   5.111
156        1.599   3.510   0.000   5.109
157        1.602   3.501   0.000   5.103
158        1.560   3.585   0.000   5.144
159        1.560   3.585   0.000   5.144
160        1.560   3.585   0.000   5.145
161        1.560   3.586   0.000   5.145
162        1.560   3.586   0.000   5.146
163        1.560   3.585   0.000   5.144
164        1.560   3.586   0.000   5.146
165        1.560   3.585   0.000   5.144
166        1.560   3.585   0.000   5.145
167        1.560   3.584   0.000   5.144
168        1.559   3.584   0.000   5.143
169        1.560   3.586   0.000   5.145
170        1.572   3.474   0.000   5.046
------------------------------------------------
tot      166.671 318.391  88.032 573.094
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.027   0.915   0.952
  2        0.011   0.027   0.878   0.916
  3       -0.011  -0.027  -0.916  -0.953
  4       -0.011  -0.026  -0.910  -0.947
  5        0.011   0.026   0.919   0.955
  6        0.011   0.027   0.914   0.951
  7       -0.011  -0.026  -0.917  -0.954
  8       -0.011  -0.027  -0.912  -0.949
  9        0.011   0.026   0.916   0.953
 10        0.011   0.027   0.881   0.919
 11       -0.011  -0.027  -0.915  -0.952
 12       -0.000   0.001  -0.056  -0.056
 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  -0.000
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32       -0.000  -0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000   0.000
 37       -0.000   0.000   0.000   0.000
 38        0.001   0.000   0.000   0.001
 39        0.001   0.000   0.000   0.001
 40       -0.001  -0.001   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   0.000   0.000   0.001
 45        0.001   0.001   0.000   0.001
 46       -0.001  -0.001   0.000  -0.001
 47       -0.001  -0.000   0.000  -0.001
 48        0.001   0.000   0.000   0.001
 49        0.001   0.001   0.000   0.002
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.001
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000  -0.001   0.000  -0.001
 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   0.001   0.000   0.001
 67        0.000  -0.000   0.000  -0.000
 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       -0.000   0.001   0.000   0.001
 74       -0.001  -0.000   0.000  -0.001
 75       -0.001  -0.001   0.000  -0.001
 76        0.001   0.001   0.000   0.002
 77        0.001   0.000   0.000   0.001
 78       -0.001  -0.000   0.000  -0.001
 79        0.000   0.000   0.000   0.000
 80       -0.001  -0.001   0.000  -0.001
 81        0.000   0.000   0.000   0.001
 82        0.001   0.000   0.000   0.001
 83        0.001   0.000   0.000   0.001
 84       -0.001  -0.000   0.000  -0.001
 85       -0.001  -0.001   0.000  -0.001
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.001
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.001
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.001
 98       -0.000   0.001   0.000   0.001
 99        0.000   0.002   0.000   0.002
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   0.001   0.000   0.001
105        0.000  -0.000   0.000  -0.000
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        0.000  -0.001   0.000  -0.001
110        0.022   0.055   0.000   0.077
111        0.022   0.056   0.000   0.078
112       -0.022  -0.055   0.000  -0.077
113       -0.022  -0.055   0.000  -0.077
114        0.022   0.055   0.000   0.077
115        0.022   0.055   0.000   0.077
116        0.002   0.004   0.000   0.006
117        0.002   0.005   0.000   0.008
118       -0.002  -0.004   0.000  -0.006
119       -0.002  -0.004   0.000  -0.006
120       -0.002  -0.004   0.000  -0.006
121       -0.002  -0.005   0.000  -0.007
122        0.002   0.004   0.000   0.006
123        0.002   0.004   0.000   0.006
124       -0.002  -0.004   0.000  -0.006
125       -0.002  -0.005   0.000  -0.007
126       -0.002  -0.004   0.000  -0.006
127       -0.002  -0.004   0.000  -0.006
128       -0.022  -0.055   0.000  -0.077
129       -0.022  -0.055   0.000  -0.077
130        0.022   0.055   0.000   0.077
131        0.022   0.055   0.000   0.077
132       -0.022  -0.055   0.000  -0.077
133       -0.001  -0.005   0.000  -0.006
134       -0.002  -0.004   0.000  -0.006
135       -0.002  -0.005   0.000  -0.007
136        0.001  -0.001   0.000  -0.001
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       -0.002  -0.004   0.000  -0.006
141       -0.002  -0.006   0.000  -0.007
142        0.002   0.004   0.000   0.006
143        0.002   0.005   0.000   0.007
144        0.002   0.004   0.000   0.006
145        0.001  -0.002   0.000  -0.001
146        0.000  -0.000   0.000   0.000
147        0.000   0.001   0.000   0.001
148        0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150        0.000  -0.000   0.000  -0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.002   0.000   0.003
154        0.000   0.000   0.000   0.000
155       -0.000  -0.001   0.000  -0.001
156        0.000   0.000   0.000   0.000
157        0.000   0.002   0.000   0.002
158        0.000   0.000   0.000   0.000
159       -0.000  -0.000   0.000  -0.000
160       -0.000   0.001   0.000   0.001
161       -0.000   0.001   0.000   0.001
162       -0.000  -0.000   0.000  -0.000
163        0.000  -0.001   0.000  -0.001
164        0.000   0.000   0.000   0.000
165        0.000   0.000   0.000   0.000
166        0.000  -0.001   0.000  -0.001
167        0.000  -0.001   0.000  -0.001
168        0.000  -0.001   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170        0.000   0.005   0.000   0.005
------------------------------------------------
tot        0.032   0.078   0.797   0.906
 
    FORLOC:  cpu time    0.2311: real time    0.2312
    FORNL :  cpu time   43.4471: real time   43.5316
    STRESS:  cpu time   57.9194: real time   58.0370
    FORCOR:  cpu time    1.2538: real time    1.2552
    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)  -13.00652

 E6    (eV) :    -8.7857
 E8    (eV) :    -4.2208
 % E8        : 32.45
    FORVDW:  cpu time    1.1579: real time    1.1596

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   406.48258   406.48258   406.48258
  Ewald  103839.08566 -5989.29862 -6403.54363  -269.54919   113.60652    15.70877
  Hartree111859.26441  8074.31974  7399.73239  -221.40389   100.97882    -3.19654
  E(xc)   -3179.62847 -3191.54835 -3190.77074    -0.14234     0.03979     0.09831
  Local  ************-13257.39760-12142.12645   489.04522  -213.78263    -5.65501
  n-local  -193.82175  -184.61981  -176.85470    -0.04409     0.04846    -0.14977
  augment  1712.71588  1752.25569  1744.94353    -0.61414     0.06420    -0.53835
  Kinetic 12219.67260 12391.51824 12363.77451     3.04523    -0.81643    -6.16102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.63635    -5.26799    -5.28411     0.02272    -0.00260     0.00086
  -------------------------------------------------------------------------------------
  Total      -1.59431    -3.55611    -3.64663     0.35953     0.13613     0.10725
  in kB      -0.38406    -0.85666    -0.87846     0.08661     0.03279     0.02584
  external pressure =       -0.71 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
 -----------------------------------------------------------------------------------------------
   -.130E+01 0.522E+03 0.300E+03   0.128E+01 -.519E+03 -.298E+03   0.199E-01 -.263E+01 -.151E+01
   -.301E+02 -.532E+03 -.335E+03   0.302E+02 0.529E+03 0.333E+03   -.275E-01 0.246E+01 0.166E+01
   0.632E+00 -.517E+03 0.308E+03   -.629E+00 0.515E+03 -.307E+03   -.252E-02 0.262E+01 -.152E+01
   -.126E+02 0.526E+03 -.315E+03   0.126E+02 -.523E+03 0.314E+03   0.350E-01 -.256E+01 0.159E+01
   -.123E+01 0.137E+01 -.590E+03   0.120E+01 -.137E+01 0.588E+03   0.220E-01 0.309E-02 0.297E+01
   0.666E+00 -.794E+00 0.599E+03   -.704E+00 0.800E+00 -.596E+03   0.398E-01 -.298E-02 -.301E+01
   0.113E+01 0.518E+03 0.305E+03   -.113E+01 -.515E+03 -.304E+03   -.375E-02 -.262E+01 -.153E+01
   0.117E+02 -.527E+03 -.311E+03   -.117E+02 0.525E+03 0.310E+03   0.675E-01 0.259E+01 0.154E+01
   -.811E+00 -.522E+03 0.299E+03   0.822E+00 0.520E+03 -.298E+03   -.102E-01 0.261E+01 -.155E+01
   0.304E+02 0.533E+03 -.333E+03   -.305E+02 -.530E+03 0.332E+03   0.374E-01 -.246E+01 0.158E+01
   0.107E+01 -.287E+01 -.603E+03   -.105E+01 0.287E+01 0.600E+03   -.158E-01 -.128E-02 0.303E+01
   -.277E+01 0.675E+00 0.386E+03   0.332E+01 -.686E+00 -.389E+03   -.535E+00 0.162E-01 0.317E+01
   0.621E+02 -.687E+02 0.425E+02   -.673E+02 0.702E+02 -.448E+02   0.523E+01 -.148E+01 0.225E+01
   -.631E+02 0.711E+02 -.424E+02   0.684E+02 -.725E+02 0.446E+02   -.523E+01 0.147E+01 -.222E+01
   0.621E+02 -.251E+01 -.801E+02   -.674E+02 0.370E+01 0.825E+02   0.525E+01 -.120E+01 -.237E+01
   -.620E+02 0.916E+00 0.817E+02   0.672E+02 -.213E+01 -.841E+02   -.522E+01 0.122E+01 0.242E+01
   0.617E+02 0.718E+02 0.390E+02   -.669E+02 -.745E+02 -.392E+02   0.522E+01 0.272E+01 0.154E+00
   -.625E+02 -.692E+02 -.422E+02   0.678E+02 0.718E+02 0.424E+02   -.530E+01 -.258E+01 -.161E+00
   -.626E+02 -.687E+02 0.386E+02   0.679E+02 0.713E+02 -.388E+02   -.528E+01 -.259E+01 0.158E+00
   0.615E+02 0.721E+02 -.402E+02   -.667E+02 -.748E+02 0.403E+02   0.521E+01 0.272E+01 -.159E+00
   -.624E+02 0.686E+02 0.415E+02   0.676E+02 -.700E+02 -.438E+02   -.525E+01 0.148E+01 0.221E+01
   0.605E+02 -.724E+02 -.432E+02   -.657E+02 0.739E+02 0.455E+02   0.522E+01 -.150E+01 -.225E+01
   -.624E+02 0.305E+01 -.809E+02   0.676E+02 -.425E+01 0.833E+02   -.522E+01 0.121E+01 -.240E+01
   0.620E+02 -.121E+01 0.818E+02   -.673E+02 0.243E+01 -.843E+02   0.522E+01 -.123E+01 0.242E+01
   0.620E+02 -.682E+02 0.424E+02   -.672E+02 0.697E+02 -.447E+02   0.523E+01 -.150E+01 0.225E+01
   -.605E+02 0.725E+02 -.437E+02   0.657E+02 -.741E+02 0.459E+02   -.521E+01 0.152E+01 -.227E+01
   0.621E+02 -.321E+01 -.820E+02   -.673E+02 0.442E+01 0.845E+02   0.520E+01 -.122E+01 -.244E+01
   -.604E+02 -.801E+01 0.830E+02   0.656E+02 0.660E+01 -.855E+02   -.519E+01 0.142E+01 0.251E+01
   0.627E+02 0.690E+02 0.383E+02   -.680E+02 -.716E+02 -.385E+02   0.528E+01 0.259E+01 0.162E+00
   -.616E+02 -.722E+02 -.398E+02   0.668E+02 0.749E+02 0.400E+02   -.521E+01 -.272E+01 -.164E+00
   -.617E+02 -.721E+02 0.390E+02   0.669E+02 0.748E+02 -.392E+02   -.522E+01 -.272E+01 0.159E+00
   0.624E+02 0.696E+02 -.421E+02   -.677E+02 -.722E+02 0.422E+02   0.529E+01 0.259E+01 -.154E+00
   -.617E+02 0.683E+02 0.430E+02   0.669E+02 -.698E+02 -.453E+02   -.521E+01 0.150E+01 0.229E+01
   0.632E+02 -.709E+02 -.424E+02   -.684E+02 0.724E+02 0.447E+02   0.523E+01 -.147E+01 -.225E+01
   -.619E+02 0.245E+01 -.810E+02   0.671E+02 -.365E+01 0.834E+02   -.523E+01 0.120E+01 -.241E+01
   0.597E+02 0.792E+01 0.836E+02   -.648E+02 -.645E+01 -.861E+02   0.515E+01 -.148E+01 0.257E+01
   0.826E+02 0.425E+01 0.144E+03   -.902E+02 -.408E+01 -.146E+03   0.761E+01 -.204E+00 0.272E+01
   0.598E+02 -.242E+03 -.450E+02   -.593E+02 0.245E+03 0.475E+02   -.513E+00 -.323E+01 -.249E+01
   -.695E+02 0.256E+03 0.406E+02   0.689E+02 -.259E+03 -.433E+02   0.597E+00 0.326E+01 0.265E+01
   -.621E+02 -.167E+03 0.186E+03   0.615E+02 0.171E+03 -.188E+03   0.564E+00 -.381E+01 0.161E+01
   0.585E+02 0.161E+03 -.185E+03   -.579E+02 -.165E+03 0.187E+03   -.568E+00 0.376E+01 -.160E+01
   0.592E+02 0.801E+02 0.233E+03   -.586E+02 -.796E+02 -.237E+03   -.568E+00 -.505E+00 0.401E+01
   -.575E+02 -.825E+02 -.239E+03   0.569E+02 0.820E+02 0.243E+03   0.540E+00 0.534E+00 -.408E+01
   -.590E+02 -.774E+02 0.234E+03   0.584E+02 0.769E+02 -.238E+03   0.577E+00 0.517E+00 0.402E+01
   0.565E+02 0.814E+02 -.239E+03   -.559E+02 -.808E+02 0.243E+03   -.550E+00 -.527E+00 -.408E+01
   0.505E+02 -.251E+03 0.433E+02   -.499E+02 0.254E+03 -.458E+02   -.534E+00 -.329E+01 0.254E+01
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 -----------------------------------------------------------------------------------------------
   0.309E+02 -.221E+00 -.149E+02   -.441E-12 -.590E-12 -.796E-12   -.309E+02 0.220E+00 0.149E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.16851     -0.99517      5.84917        -0.000709      0.008300      0.003996
     -2.58228     12.13400     13.45118        -0.001477     -0.007790     -0.004457
      2.57995      0.99160      5.82392         0.000154     -0.008469      0.006772
     -0.00120     10.13347     13.45669         0.000810      0.013491     -0.006796
      0.00055     -0.00264      7.55182        -0.001477      0.004772     -0.008148
      2.56856     11.13654     11.71513         0.001460      0.000461      0.012157
     12.89727     -0.98896      5.83481         0.002123      0.012107      0.006068
      5.14919     12.13924     13.44237        -0.003080     -0.010411     -0.003628
     10.32298      1.01660      5.85584        -0.000788     -0.010637      0.004226
      7.72306     10.13276     13.43944        -0.001243      0.008575     -0.001870
      7.74063      0.01878      7.58705         0.000164     -0.005158     -0.012578
     10.31566     11.12791     11.69421        -0.011639      0.002066      0.025395
      2.90288      4.14151      7.46204         0.006693     -0.004225      0.000186
     -0.33507      6.99867     11.83479        -0.009782     -0.005561     -0.001077
      0.34051     -2.96361      9.47677         0.002489     -0.001042     -0.002506
      2.22831     14.09474      9.80813        -0.002982      0.004273      0.002029
      5.51697     -1.17281      2.33299         0.003608      0.001851     -0.003000
     -2.91859     12.26017     16.92323        -0.007646      0.010221      0.004603
      2.25438      1.12232      2.28630        -0.006744     -0.003582      0.003701
      0.34287      9.95971     16.97191         0.003483      0.005085      0.000065
      4.83538     -4.12759      7.48381        -0.004630      0.002530     -0.000403
     -2.24434     15.27532     11.84091         0.004773     -0.002918     -0.005249
     -0.33410      2.96516      9.49674        -0.006426      0.004635     -0.008644
      2.90379      8.17718      9.80009         0.001714     -0.003769      0.003605
     10.67439      4.14390      7.47546        -0.003864      0.000142     -0.000157
      7.37161      6.98825     11.84032         0.000379      0.001063     -0.007406
      8.09622     -2.94222      9.52125         0.007931     -0.004791     -0.009022
      9.96749     14.07177      9.78747        -0.000337     -0.002077      0.015897
     13.22127     -1.13640      2.28552         0.003748      0.002536      0.006233
      4.80903     12.32311     16.97174        -0.000614     -0.003712     -0.000102
      9.98224      1.19180      2.33214        -0.002526     -0.001925      0.000230
      8.04694     10.00471     16.91763         0.008917     -0.007712      0.002041
     12.55634     -4.12493      7.46378         0.000881      0.001409      0.000387
      5.49656     15.26645     11.82892         0.005242      0.008569     -0.004404
      7.38094      2.97373      9.49046        -0.001477     -0.001153     -0.001094
     10.68517      8.20422      9.79393         0.002121      0.001400      0.009053
      9.45641     11.14695      9.52542        -0.005505     -0.025147     -0.008770
      4.51349      2.65545      7.57522        -0.001089      0.000947     -0.002381
     -1.94739      8.48105     11.72765         0.005080     -0.001266      0.002668
      0.62231     13.45878     11.15796         0.005780     -0.005142      0.001047
      1.95067     -2.32607      8.13145        -0.008832      0.005770      0.001796
     -0.64230     -0.32182      3.51784        -0.000273      0.001561      0.003964
      3.20724     11.46693     15.74258         0.001176     -0.000252     -0.008867
      0.63246      0.30679      3.51695        -0.003629      0.000543      0.014632
      1.94515     10.81570     15.74381        -0.003031     -0.000972     -0.004764
     -0.64023     13.78391     11.72054        -0.005471     -0.004193      0.002520
      3.22104     -2.64596      7.58260         0.006044      0.001468     -0.005779
      5.77854      2.33580      8.13705         0.007782     -0.008722      0.000932
     -3.21557      8.80478     11.17372        -0.004329      0.010322     -0.001060
      3.86811      3.86464      7.88093        -0.001736     -0.009336     -0.007656
     -1.30258      7.27299     11.41970         0.006053      0.004839      0.012756
      1.30917     -3.18760      9.03496        -0.008321      0.010707     -0.003241
      1.26477     14.32263     10.25878         0.010789     -0.006615     -0.001095
      6.47915     -0.66609      2.36196        -0.003348     -0.003118      0.007753
     -3.89405     11.78018     16.89333        -0.000215      0.006711     -0.006434
      1.28010      0.63876      2.31625         0.012627      0.007588      0.014530
      1.30514     10.46641     16.94247        -0.003930     -0.000501     -0.010548
     -1.28012     14.99660     11.42090        -0.007159     -0.007768      0.005451
      3.86680     -3.85212      7.89557        -0.000735      0.010312     -0.008148
     -1.29919      3.19184      9.04794         0.004960     -0.003979     -0.004805
      3.86667      7.94755     10.25143        -0.003129      0.003327      0.000660
      4.51009      4.71245      8.76554        -0.008561     -0.009521     -0.011267
     -1.95059      6.42468     10.54209         0.005276      0.005593      0.008392
      1.96033     -4.36680      9.34719        -0.010373      0.010330     -0.003953
      0.62220     15.51041      9.96367         0.007919     -0.007485      0.001171
      7.12572     -0.33172      1.18682        -0.007870     -0.003734      0.006489
     -4.54627     11.45596     18.06834         0.010501      0.007543     -0.002756
      0.62955      0.31350      1.14018         0.003112      0.003935      0.002884
      1.94936     10.80496     18.11780        -0.008658     -0.004174     -0.006708
     -0.63359     15.84576     10.54137        -0.007436     -0.003100      0.003143
      3.21959     -4.69933      8.77594         0.008594      0.005026     -0.008065
     -1.94599      4.37698      9.35148         0.007493     -0.003519     -0.002275
      4.50891      6.75926      9.95509        -0.009468      0.012482      0.000118
     12.27933      2.65523      7.58989        -0.007786     -0.000390     -0.006736
      5.77227      8.48379     11.71464         0.002242      0.001463     -0.000075
      8.37246     13.45938     11.15569         0.002262     -0.007504      0.009160
      9.69422     -2.30581      8.15983        -0.004914      0.003157     -0.004049
      7.11706     -0.31304      3.56065        -0.004266     -0.005300      0.003773
     10.94441     11.44754     15.69233         0.005137      0.002901     -0.003787
      8.37832      0.33961      3.56126         0.003203      0.000405     -0.003073
      9.67294     10.81848     15.68969        -0.001001     -0.001404     -0.007155
      7.10412     13.78235     11.70945        -0.006069      0.000830      0.008296
     10.95503     -2.63248      7.59284         0.009980      0.003699     -0.009740
     13.54592      2.32898      8.14406        -0.007712     -0.005308     -0.009498
      4.50975      8.81036     11.15215         0.000858      0.007362      0.001843
     11.63871      3.86572      7.89471        -0.010530     -0.005926     -0.010577
      6.40990      7.27014     11.41688         0.006294      0.009201      0.003855
      9.05774     -3.16977      9.06532        -0.002444      0.006979     -0.007415
      9.01464     14.32106     10.25069         0.004087     -0.010247      0.010125
     14.19582     -0.65353      2.31621        -0.002491     -0.002387      0.014830
      3.84702     11.81604     16.94154         0.007172      0.003156     -0.004306
      9.01989      0.68545      2.36200         0.004502      0.001908      0.014193
      9.02149     10.48686     16.88945        -0.001721     -0.006579     -0.002611
      6.46255     14.99325     11.40982        -0.008844     -0.004438      0.015144
     11.59539     -3.84555      7.89023         0.016069      0.002677     -0.012514
      6.41574      3.19806      9.04163         0.004531     -0.011773     -0.003768
     11.63172      7.94751     10.26371        -0.005019      0.012627      0.003682
     12.28434      4.71482      8.77433        -0.013711     -0.000714     -0.011039
      5.76299      6.42261     10.53640         0.010145      0.001664      0.004379
      9.70370     -4.35707      9.35923        -0.001240      0.003242     -0.006005
      8.36740     15.50846      9.95646         0.012313     -0.009947      0.002585
     14.84678     -0.32795      1.13969        -0.005679     -0.004588      0.011663
      3.20236     11.47826     18.11735         0.013270      0.007003     -0.008915
      8.37806      0.34202      1.18673         0.006157      0.003535      0.009463
      9.66909     10.81355     18.06689        -0.008512     -0.008466     -0.004624
      7.11196     15.84557     10.53753        -0.002985     -0.001447      0.003797
     10.95455     -4.69515      8.77314         0.011157      0.004631     -0.009595
      5.76489      4.37872      9.34514         0.012515     -0.009939     -0.000015
     12.27862      6.76241      9.96551        -0.012823      0.006674     -0.003035
      5.15793      0.71870      6.82512         0.001607      0.005715      0.005470
     -2.58691     10.40817     12.49792        -0.000151     -0.003053     -0.016801
      2.58169     -0.71478      6.81544        -0.000776     -0.005843      0.006821
     -0.00723     11.84108     12.46666         0.000431      0.009838     -0.006346
     -0.00381     -0.00493      5.57279         0.000778      0.004221     -0.005204
      2.57338     11.14112     13.68845         0.000891      0.000217      0.010389
      4.16727      1.60702      6.75659         0.010484     -0.012281     -0.003212
     -1.59362      9.52250     12.54947        -0.006464      0.016354     -0.002920
      0.97588     12.22994     11.65801        -0.007714     -0.004406      0.005859
      1.59285     -1.10332      7.61802         0.007287      0.009274     -0.005607
      6.76247     -0.49378      4.87463         0.009128      0.000849      0.006736
     -4.18081     11.62322     14.38195        -0.006872     -0.006108     -0.009073
      0.98838      0.48659      4.83213        -0.007975      0.000381      0.012092
      1.59062     10.63456     14.42998         0.010217      0.001587     -0.008059
      3.57392     -1.60189      6.76293        -0.010570      0.010279     -0.001060
     -0.99158     12.73534     12.53532         0.009461     -0.007403     -0.001234
     -1.58839      1.10262      7.63197        -0.010691     -0.003113     -0.007704
      4.15919     10.04037     11.65258         0.009706      0.004120      0.005736
     12.90839      0.71911      6.82681        -0.003912      0.009327      0.006315
      5.14430     10.42790     12.45954         0.001318     -0.008555     -0.007702
     10.32129     -0.69248      6.84345         0.004039     -0.011452      0.000995
      7.73082     11.84661     12.46766        -0.005451      0.008931     -0.002351
      7.74509      0.01552      5.61539        -0.000140     -0.005880     -0.010198
     10.31523     11.13202     13.63110         0.000068     -0.002107      0.010665
     11.92189      1.61216      6.77114         0.005168     -0.008353     -0.002973
      6.12739      9.53169     12.52783        -0.007009      0.009408      0.000761
      8.72221     12.23705     11.67579        -0.013809     -0.009643      0.010156
      9.33851     -1.07779      7.65640         0.012819      0.001205     -0.011160
     14.48892     -0.49828      4.83437         0.007530      0.007439      0.014742
      3.55852     11.64832     14.42728        -0.008354     -0.002783     -0.008661
      8.72956      0.52316      4.87596        -0.007469     -0.006684      0.009336
      9.31991     10.64151     14.37674         0.008035      0.003599     -0.005776
     11.30602     -1.58669      6.77344        -0.003422      0.007101     -0.005277
      6.74378     12.73690     12.52316         0.003903     -0.007720      0.004105
      6.14010      1.11068      7.63474        -0.006778     -0.009239     -0.007584
     11.91435     10.01832     11.70307         0.007319      0.010369     -0.001709
     14.19633     -1.85248      7.46518        -0.001142      0.006312      0.004843
      3.85972     12.98898     11.79574         0.001142      0.000086      0.002849
      3.88057     -0.00891      4.27481        -0.000385      0.000435      0.001063
     -1.28998     11.14046     15.01749         0.000841      0.000764     -0.003719
      1.28522      1.84790      7.45999         0.000248      0.003742      0.001210
      1.28330      9.28356     11.80742         0.000422     -0.000290      0.002853
      6.45498     -1.83451      7.50690         0.000294     -0.005257     -0.004924
     -3.86576     12.99413     11.85649        -0.014961      0.010108      0.019209
     11.60366      0.01611      4.28631         0.000143      0.000342      0.000504
      6.43765     11.13745     15.00128        -0.001976     -0.001976     -0.000830
      9.03116      1.87188      7.50191        -0.000622     -0.007388      0.000022
      9.01424      9.26876     11.84437         0.008914     -0.004902      0.020521
     -1.32267      5.23182     10.23809         0.011263     -0.000634     -0.003908
      3.88097      5.90311      9.07300        -0.009721      0.000429     -0.002720
      1.33690     -5.21751     10.23852        -0.012768      0.001908      0.003959
      1.25379     16.36828      9.08634         0.010229     -0.000580     -0.003580
      3.90779     21.58117      0.00352        -0.009016     -0.006044     -0.000903
     -1.31899    -10.48083     19.25194         0.005274      0.012596      0.005602
      6.38654      5.22942     10.23725         0.012406     -0.002902      0.004678
     11.65818      5.90675      9.07522        -0.011553      0.004994     -0.004671
      9.08314     -5.21436     10.24592        -0.010732     -0.000891     -0.004477
      8.98664     16.36719      9.07018         0.017583     -0.003725     -0.005335
      9.03354     10.49600     19.24992        -0.005563     -0.013571      0.000643
      9.00652      0.67478      0.00312         0.011229      0.008065     -0.002252
     10.38104     11.12056      9.83407        -0.007666     -0.002985     -0.006890
 -----------------------------------------------------------------------------------
    total drift:                                0.001194     -0.001497     -0.000142


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1239.92682134 eV

  energy  without entropy=    -1239.92682134  energy(sigma->0) =    -1239.92682134
 


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


    POTLOK:  cpu time    1.1800: real time    1.1829


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


 stress matrix after NEB project (eV)
     -1.59431      0.35953      0.10725
      0.35953     -3.55611      0.13613
      0.10725      0.13613     -3.64663
  FORCES: max atom, RMS     0.028012    0.012085
  FORCE total and by dimension    0.157564    0.025395
  Stress total and by dimension    5.366956    3.646627
 writing wavefunctions
     LOOP+:  cpu time  300.0878: real time  301.1910
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.384   0.538   7.340   8.262
  2        0.393   0.557   7.344   8.294
  3        0.383   0.535   7.338   8.255
  4        0.385   0.541   7.341   8.267
  5        0.384   0.537   7.338   8.259
  6        0.385   0.540   7.340   8.266
  7        0.382   0.534   7.337   8.253
  8        0.385   0.539   7.340   8.265
  9        0.384   0.537   7.339   8.260
 10        0.392   0.555   7.344   8.292
 11        0.383   0.536   7.339   8.258
 12        0.421   0.654   7.292   8.367
 13        0.633   0.048   0.000   0.681
 14        0.634   0.048   0.000   0.681
 15        0.634   0.048   0.000   0.681
 16        0.634   0.048   0.000   0.681
 17        0.634   0.048   0.000   0.681
 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   0.681
 21        0.634   0.048   0.000   0.681
 22        0.634   0.048   0.000   0.681
 23        0.634   0.048   0.000   0.681
 24        0.633   0.048   0.000   0.681
 25        0.634   0.048   0.000   0.682
 26        0.634   0.048   0.000   0.681
 27        0.633   0.048   0.000   0.681
 28        0.629   0.048   0.000   0.677
 29        0.633   0.048   0.000   0.681
 30        0.634   0.048   0.000   0.681
 31        0.634   0.048   0.000   0.681
 32        0.634   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        0.633   0.119   0.000   0.752
 38        0.863   1.792   0.000   2.656
 39        0.864   1.794   0.000   2.658
 40        0.864   1.795   0.000   2.659
 41        0.864   1.794   0.000   2.658
 42        0.863   1.791   0.000   2.654
 43        0.864   1.794   0.000   2.658
 44        0.864   1.792   0.000   2.656
 45        0.864   1.795   0.000   2.659
 46        0.864   1.794   0.000   2.658
 47        0.864   1.794   0.000   2.658
 48        0.864   1.795   0.000   2.659
 49        0.864   1.793   0.000   2.657
 50        0.862   1.798   0.000   2.660
 51        0.862   1.800   0.000   2.663
 52        0.862   1.799   0.000   2.661
 53        0.863   1.800   0.000   2.663
 54        0.863   1.800   0.000   2.662
 55        0.862   1.799   0.000   2.662
 56        0.862   1.798   0.000   2.660
 57        0.862   1.800   0.000   2.662
 58        0.862   1.799   0.000   2.661
 59        0.862   1.799   0.000   2.661
 60        0.862   1.798   0.000   2.659
 61        0.862   1.799   0.000   2.661
 62        0.851   1.740   0.000   2.591
 63        0.851   1.739   0.000   2.590
 64        0.851   1.741   0.000   2.592
 65        0.851   1.741   0.000   2.592
 66        0.851   1.741   0.000   2.592
 67        0.851   1.740   0.000   2.591
 68        0.851   1.740   0.000   2.591
 69        0.851   1.741   0.000   2.592
 70        0.851   1.740   0.000   2.591
 71        0.851   1.741   0.000   2.592
 72        0.851   1.740   0.000   2.590
 73        0.851   1.740   0.000   2.591
 74        0.864   1.794   0.000   2.658
 75        0.864   1.795   0.000   2.659
 76        0.863   1.791   0.000   2.655
 77        0.864   1.793   0.000   2.657
 78        0.864   1.795   0.000   2.659
 79        0.864   1.797   0.000   2.661
 80        0.864   1.795   0.000   2.659
 81        0.864   1.796   0.000   2.660
 82        0.864   1.794   0.000   2.659
 83        0.864   1.793   0.000   2.657
 84        0.863   1.792   0.000   2.656
 85        0.864   1.794   0.000   2.658
 86        0.863   1.800   0.000   2.662
 87        0.862   1.800   0.000   2.662
 88        0.862   1.798   0.000   2.660
 89        0.862   1.796   0.000   2.658
 90        0.862   1.797   0.000   2.659
 91        0.862   1.799   0.000   2.662
 92        0.862   1.799   0.000   2.662
 93        0.862   1.799   0.000   2.660
 94        0.863   1.801   0.000   2.664
 95        0.862   1.799   0.000   2.661
 96        0.863   1.800   0.000   2.663
 97        0.863   1.796   0.000   2.659
 98        0.851   1.741   0.000   2.592
 99        0.851   1.741   0.000   2.592
100        0.851   1.740   0.000   2.591
101        0.851   1.738   0.000   2.589
102        0.851   1.740   0.000   2.590
103        0.851   1.741   0.000   2.592
104        0.851   1.741   0.000   2.592
105        0.851   1.739   0.000   2.590
106        0.851   1.740   0.000   2.591
107        0.851   1.741   0.000   2.591
108        0.851   1.742   0.000   2.593
109        0.851   1.739   0.000   2.590
110        1.258   2.577   0.000   3.835
111        1.257   2.586   0.000   3.843
112        1.258   2.577   0.000   3.836
113        1.258   2.578   0.000   3.836
114        1.259   2.575   0.000   3.833
115        1.258   2.578   0.000   3.836
116        1.239   2.622   0.000   3.861
117        1.239   2.626   0.000   3.866
118        1.240   2.626   0.000   3.865
119        1.240   2.624   0.000   3.864
120        1.240   2.625   0.000   3.864
121        1.239   2.625   0.000   3.864
122        1.240   2.622   0.000   3.861
123        1.240   2.626   0.000   3.865
124        1.240   2.624   0.000   3.864
125        1.239   2.625   0.000   3.865
126        1.239   2.623   0.000   3.862
127        1.240   2.625   0.000   3.865
128        1.258   2.577   0.000   3.835
129        1.258   2.578   0.000   3.836
130        1.258   2.576   0.000   3.835
131        1.258   2.584   0.000   3.842
132        1.258   2.577   0.000   3.836
133        1.250   2.581   0.000   3.831
134        1.240   2.624   0.000   3.864
135        1.239   2.626   0.000   3.865
136        1.240   2.625   0.000   3.865
137        1.239   2.622   0.000   3.862
138        1.239   2.621   0.000   3.860
139        1.239   2.625   0.000   3.864
140        1.240   2.624   0.000   3.864
141        1.238   2.625   0.000   3.863
142        1.240   2.622   0.000   3.862
143        1.240   2.626   0.000   3.866
144        1.240   2.624   0.000   3.864
145        1.242   2.625   0.000   3.867
146        1.599   3.511   0.000   5.110
147        1.599   3.510   0.000   5.110
148        1.599   3.511   0.000   5.110
149        1.599   3.512   0.000   5.111
150        1.599   3.511   0.000   5.110
151        1.599   3.510   0.000   5.110
152        1.599   3.511   0.000   5.110
153        1.603   3.499   0.000   5.102
154        1.599   3.511   0.000   5.110
155        1.599   3.512   0.000   5.111
156        1.599   3.510   0.000   5.109
157        1.602   3.501   0.000   5.103
158        1.560   3.585   0.000   5.144
159        1.560   3.585   0.000   5.144
160        1.560   3.585   0.000   5.145
161        1.560   3.586   0.000   5.145
162        1.560   3.586   0.000   5.146
163        1.560   3.585   0.000   5.144
164        1.560   3.586   0.000   5.146
165        1.560   3.585   0.000   5.144
166        1.560   3.585   0.000   5.145
167        1.560   3.584   0.000   5.144
168        1.559   3.584   0.000   5.143
169        1.560   3.586   0.000   5.145
170        1.572   3.474   0.000   5.046
------------------------------------------------
tot      166.671 318.391  88.032 573.094
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.027   0.915   0.952
  2        0.011   0.027   0.878   0.916
  3       -0.011  -0.027  -0.916  -0.953
  4       -0.011  -0.026  -0.910  -0.947
  5        0.011   0.026   0.919   0.955
  6        0.011   0.027   0.914   0.951
  7       -0.011  -0.026  -0.917  -0.954
  8       -0.011  -0.027  -0.912  -0.949
  9        0.011   0.026   0.916   0.953
 10        0.011   0.027   0.881   0.919
 11       -0.011  -0.027  -0.915  -0.952
 12       -0.000   0.001  -0.056  -0.056
 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  -0.000
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32       -0.000  -0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000   0.000
 37       -0.000   0.000   0.000   0.000
 38        0.001   0.000   0.000   0.001
 39        0.001   0.000   0.000   0.001
 40       -0.001  -0.001   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   0.000   0.000   0.001
 45        0.001   0.001   0.000   0.001
 46       -0.001  -0.001   0.000  -0.001
 47       -0.001  -0.000   0.000  -0.001
 48        0.001   0.000   0.000   0.001
 49        0.001   0.001   0.000   0.002
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.001
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000  -0.001   0.000  -0.001
 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   0.001   0.000   0.001
 67        0.000  -0.000   0.000  -0.000
 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       -0.000   0.001   0.000   0.001
 74       -0.001  -0.000   0.000  -0.001
 75       -0.001  -0.001   0.000  -0.001
 76        0.001   0.001   0.000   0.002
 77        0.001   0.000   0.000   0.001
 78       -0.001  -0.000   0.000  -0.001
 79        0.000   0.000   0.000   0.000
 80       -0.001  -0.001   0.000  -0.001
 81        0.000   0.000   0.000   0.001
 82        0.001   0.000   0.000   0.001
 83        0.001   0.000   0.000   0.001
 84       -0.001  -0.000   0.000  -0.001
 85       -0.001  -0.001   0.000  -0.001
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.001
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.001
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.001
 98       -0.000   0.001   0.000   0.001
 99        0.000   0.002   0.000   0.002
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   0.001   0.000   0.001
105        0.000  -0.000   0.000  -0.000
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        0.000  -0.001   0.000  -0.001
110        0.022   0.055   0.000   0.077
111        0.022   0.056   0.000   0.078
112       -0.022  -0.055   0.000  -0.077
113       -0.022  -0.055   0.000  -0.077
114        0.022   0.055   0.000   0.077
115        0.022   0.055   0.000   0.077
116        0.002   0.004   0.000   0.006
117        0.002   0.005   0.000   0.008
118       -0.002  -0.004   0.000  -0.006
119       -0.002  -0.004   0.000  -0.006
120       -0.002  -0.004   0.000  -0.006
121       -0.002  -0.005   0.000  -0.007
122        0.002   0.004   0.000   0.006
123        0.002   0.004   0.000   0.006
124       -0.002  -0.004   0.000  -0.006
125       -0.002  -0.005   0.000  -0.007
126       -0.002  -0.004   0.000  -0.006
127       -0.002  -0.004   0.000  -0.006
128       -0.022  -0.055   0.000  -0.077
129       -0.022  -0.055   0.000  -0.077
130        0.022   0.055   0.000   0.077
131        0.022   0.055   0.000   0.077
132       -0.022  -0.055   0.000  -0.077
133       -0.001  -0.005   0.000  -0.006
134       -0.002  -0.004   0.000  -0.006
135       -0.002  -0.005   0.000  -0.007
136        0.001  -0.001   0.000  -0.001
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       -0.002  -0.004   0.000  -0.006
141       -0.002  -0.006   0.000  -0.007
142        0.002   0.004   0.000   0.006
143        0.002   0.005   0.000   0.007
144        0.002   0.004   0.000   0.006
145        0.001  -0.002   0.000  -0.001
146        0.000  -0.000   0.000   0.000
147        0.000   0.001   0.000   0.001
148        0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150        0.000  -0.000   0.000  -0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.002   0.000   0.003
154        0.000   0.000   0.000   0.000
155       -0.000  -0.001   0.000  -0.001
156        0.000   0.000   0.000   0.000
157        0.000   0.002   0.000   0.002
158        0.000   0.000   0.000   0.000
159       -0.000  -0.000   0.000  -0.000
160       -0.000   0.001   0.000   0.001
161       -0.000   0.001   0.000   0.001
162       -0.000  -0.000   0.000  -0.000
163        0.000  -0.001   0.000  -0.001
164        0.000   0.000   0.000   0.000
165        0.000   0.000   0.000   0.000
166        0.000  -0.001   0.000  -0.001
167        0.000  -0.001   0.000  -0.001
168        0.000  -0.001   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170        0.000   0.005   0.000   0.005
------------------------------------------------
tot        0.032   0.078   0.797   0.906
 

 total amount of memory used by VASP on root node   359652. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      79752. 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):      477.077
                            User time (sec):      471.637
                          System time (sec):        5.440
                         Elapsed time (sec):      480.884
  
                   Maximum memory used (kb):      617960.
                   Average memory used (kb):           0.
  
                          Minor page faults:       137268
                          Major page faults:            8
                 Voluntary context switches:         7111
