 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.21  18:11:24
 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  0.304- 119 1.93 123 1.94 109 1.97 147 2.26 151 2.26
   2  0.098  0.893  0.697- 120 1.94 124 1.94 110 1.97 148 2.26 152 2.26
   3  0.250  0.196  0.303- 121 1.93 115 1.93 111 1.97 149 2.26 147 2.26
   4  0.250  0.803  0.697- 116 1.93 122 1.93 112 1.97 148 2.26 150 2.26
   5  0.099  0.197  0.393- 125 1.94 118 1.94 113 1.97 149 2.26 145 2.26
   6  0.401  0.804  0.607- 126 1.93 117 1.93 114 1.97 150 2.26 146 2.26
   7  0.902  0.107  0.304- 137 1.93 141 1.93 127 1.97 153 2.26 145 2.26
   8  0.598  0.893  0.697- 138 1.94 142 1.94 128 1.97 154 2.26 146 2.26
   9  0.750  0.196  0.303- 139 1.93 133 1.93 129 1.97 155 2.26 153 2.26
  10  0.750  0.803  0.697- 134 1.93 140 1.93 130 1.97 154 2.26 156 2.26
  11  0.599  0.197  0.393- 143 1.94 136 1.94 131 1.97 155 2.26 151 2.26
  12  0.901  0.804  0.607- 144 1.93 135 1.93 132 1.97 156 2.26 152 2.26
  13  0.315  0.379  0.389-  49 1.09
  14  0.185  0.621  0.611-  50 1.09
  15  0.121  0.111  0.490-  51 1.09
  16  0.379  0.889  0.510-  52 1.09
  17  0.376  0.010  0.121-  53 1.09
  18  0.124  0.990  0.879-  54 1.09
  19  0.185  0.110  0.121-  55 1.09
  20  0.315  0.889  0.879-  56 1.09
  21  0.379  0.010  0.389-  58 1.09
  22  0.121  0.990  0.611-  57 1.09
  23  0.125  0.379  0.489-  59 1.09
  24  0.375  0.621  0.510-  60 1.09
  25  0.815  0.379  0.389-  85 1.09
  26  0.685  0.621  0.611-  86 1.09
  27  0.621  0.111  0.490-  87 1.09
  28  0.879  0.889  0.510-  88 1.09
  29  0.876  0.010  0.121-  89 1.09
  30  0.624  0.990  0.879-  90 1.09
  31  0.685  0.110  0.121-  91 1.09
  32  0.815  0.889  0.879-  92 1.09
  33  0.879  0.010  0.389-  94 1.09
  34  0.621  0.990  0.611-  93 1.09
  35  0.625  0.379  0.489-  95 1.09
  36  0.875  0.621  0.510-  96 1.09
  37  0.411  0.316  0.393- 115 1.37  49 1.40  47 1.42
  38  0.089  0.684  0.606- 116 1.37  50 1.40  48 1.42
  39  0.286  0.894  0.578- 117 1.37  52 1.40  45 1.42
  40  0.214  0.107  0.422- 118 1.37  51 1.40  46 1.42
  41  0.003  0.078  0.184- 137 1.37  89 1.40  43 1.42
  42  0.497  0.922  0.816- 138 1.37  90 1.40  44 1.42
  43  0.090  0.106  0.184- 121 1.37  55 1.40  41 1.42
  44  0.410  0.894  0.816- 122 1.37  56 1.40  42 1.42
  45  0.214  0.922  0.607- 124 1.37  57 1.40  39 1.42
  46  0.287  0.078  0.394- 123 1.37  58 1.40  40 1.42
  47  0.498  0.316  0.421- 143 1.37  95 1.40  37 1.42
  48  0.002  0.684  0.578- 144 1.37  96 1.40  38 1.42
  49  0.382  0.378  0.410-  13 1.09  61 1.38  37 1.40
  50  0.118  0.622  0.590-  14 1.09  62 1.38  38 1.40
  51  0.177  0.090  0.468-  15 1.09  63 1.38  40 1.40
  52  0.323  0.910  0.532-  16 1.09  64 1.38  39 1.40
  53  0.443  0.032  0.122-  17 1.09  65 1.38  77 1.40
  54  0.057  0.968  0.878-  18 1.09  66 1.38  78 1.40
  55  0.119  0.090  0.122-  19 1.09  67 1.38  43 1.40
  56  0.381  0.910  0.878-  20 1.09  68 1.38  44 1.40
  57  0.177  0.968  0.590-  22 1.09  69 1.38  45 1.40
  58  0.324  0.032  0.410-  21 1.09  70 1.38  46 1.40
  59  0.058  0.378  0.467-  23 1.09  71 1.38  83 1.40
  60  0.442  0.622  0.532-  24 1.09  72 1.38  84 1.40
  61  0.441  0.439  0.455- 158 1.38  49 1.38 107 1.42
  62  0.059  0.561  0.545- 157 1.38  50 1.38 108 1.42
  63  0.214  0.045  0.484- 159 1.38  51 1.38  70 1.42
  64  0.286  0.955  0.517- 160 1.38  52 1.38  69 1.42
  65  0.472  0.016  0.061- 161 1.38  53 1.38 103 1.42
  66  0.028  0.984  0.939- 162 1.38  54 1.38 104 1.42
  67  0.059  0.045  0.061- 162 1.38  55 1.38 101 1.42
  68  0.441  0.955  0.939- 161 1.38  56 1.38 102 1.42
  69  0.214  0.984  0.545- 159 1.38  57 1.38  64 1.42
  70  0.286  0.017  0.455- 160 1.38  58 1.38  63 1.42
  71  0.028  0.439  0.483- 157 1.38  59 1.38  97 1.42
  72  0.472  0.561  0.516- 158 1.38  60 1.38  98 1.42
  73  0.911  0.316  0.393- 133 1.37  85 1.40  83 1.42
  74  0.589  0.684  0.606- 134 1.37  86 1.40  84 1.42
  75  0.786  0.894  0.578- 135 1.37  88 1.40  81 1.42
  76  0.714  0.107  0.422- 136 1.37  87 1.40  82 1.42
  77  0.503  0.078  0.184- 119 1.37  53 1.40  79 1.42
  78  0.997  0.922  0.816- 120 1.37  54 1.40  80 1.42
  79  0.590  0.106  0.184- 139 1.37  91 1.40  77 1.42
  80  0.910  0.894  0.816- 140 1.37  92 1.40  78 1.42
  81  0.714  0.922  0.607- 142 1.37  93 1.40  75 1.42
  82  0.787  0.078  0.394- 141 1.37  94 1.40  76 1.42
  83  0.998  0.316  0.421- 125 1.37  59 1.40  73 1.42
  84  0.502  0.684  0.578- 126 1.37  60 1.40  74 1.42
  85  0.882  0.378  0.410-  25 1.09  97 1.38  73 1.40
  86  0.618  0.622  0.590-  26 1.09  98 1.38  74 1.40
  87  0.677  0.090  0.468-  27 1.09  99 1.38  76 1.40
  88  0.823  0.910  0.532-  28 1.09 100 1.38  75 1.40
  89  0.943  0.032  0.122-  29 1.09 101 1.38  41 1.40
  90  0.557  0.968  0.878-  30 1.09 102 1.38  42 1.40
  91  0.619  0.090  0.122-  31 1.09 103 1.38  79 1.40
  92  0.881  0.910  0.878-  32 1.09 104 1.38  80 1.40
  93  0.677  0.968  0.590-  34 1.09 105 1.38  81 1.40
  94  0.824  0.032  0.410-  33 1.09 106 1.38  82 1.40
  95  0.558  0.378  0.467-  35 1.09 107 1.38  47 1.40
  96  0.942  0.622  0.532-  36 1.09 108 1.38  48 1.40
  97  0.941  0.439  0.455- 164 1.38  85 1.38  71 1.42
  98  0.559  0.561  0.545- 163 1.38  86 1.38  72 1.42
  99  0.714  0.045  0.484- 165 1.38  87 1.38 106 1.42
 100  0.786  0.955  0.517- 166 1.38  88 1.38 105 1.42
 101  0.972  0.016  0.061- 167 1.38  89 1.38  67 1.42
 102  0.528  0.984  0.939- 168 1.38  90 1.38  68 1.42
 103  0.559  0.045  0.061- 168 1.38  91 1.38  65 1.42
 104  0.941  0.955  0.939- 167 1.38  92 1.38  66 1.42
 105  0.714  0.984  0.545- 165 1.38  93 1.38 100 1.42
 106  0.786  0.017  0.455- 166 1.38  94 1.38  99 1.42
 107  0.528  0.439  0.483- 163 1.38  95 1.38  61 1.42
 108  0.972  0.561  0.516- 164 1.38  96 1.38  62 1.42
 109  0.428  0.209  0.354- 143 1.33 115 1.33   1 1.97
 110  0.072  0.791  0.646- 116 1.33 144 1.33   2 1.97
 111  0.250  0.146  0.355- 123 1.33 118 1.33   3 1.97
 112  0.250  0.855  0.646- 117 1.33 124 1.33   4 1.97
 113  0.073  0.145  0.291- 121 1.33 137 1.33   5 1.97
 114  0.427  0.854  0.709- 138 1.33 122 1.33   6 1.97
 115  0.369  0.247  0.351- 109 1.33  37 1.37   3 1.93
 116  0.131  0.753  0.649- 110 1.33  38 1.37   4 1.93
 117  0.306  0.852  0.604- 112 1.33  39 1.37   6 1.93
 118  0.194  0.149  0.396- 111 1.33  40 1.37   5 1.94
 119  0.496  0.104  0.253- 131 1.33  77 1.37   1 1.93
 120  0.004  0.896  0.748- 132 1.33  78 1.37   2 1.94
 121  0.131  0.148  0.252- 113 1.33  43 1.37   3 1.93
 122  0.369  0.851  0.748- 114 1.33  44 1.37   4 1.93
 123  0.307  0.104  0.352- 111 1.33  46 1.37   1 1.94
 124  0.193  0.896  0.649- 112 1.33  45 1.37   2 1.94
 125  0.005  0.247  0.395- 127 1.33  83 1.37   5 1.94
 126  0.495  0.753  0.604- 128 1.33  84 1.37   6 1.93
 127  0.928  0.209  0.354- 125 1.33 133 1.33   7 1.97
 128  0.572  0.791  0.646- 134 1.33 126 1.33   8 1.97
 129  0.750  0.146  0.355- 141 1.33 136 1.33   9 1.97
 130  0.750  0.855  0.646- 135 1.33 142 1.33  10 1.97
 131  0.573  0.145  0.291- 139 1.33 119 1.33  11 1.97
 132  0.927  0.854  0.709- 120 1.33 140 1.33  12 1.97
 133  0.869  0.247  0.351- 127 1.33  73 1.37   9 1.93
 134  0.631  0.753  0.649- 128 1.33  74 1.37  10 1.93
 135  0.806  0.852  0.604- 130 1.33  75 1.37  12 1.93
 136  0.694  0.149  0.396- 129 1.33  76 1.37  11 1.94
 137  0.996  0.104  0.253- 113 1.33  41 1.37   7 1.93
 138  0.504  0.896  0.748- 114 1.33  42 1.37   8 1.94
 139  0.631  0.148  0.252- 131 1.33  79 1.37   9 1.93
 140  0.869  0.851  0.748- 132 1.33  80 1.37  10 1.93
 141  0.807  0.104  0.352- 129 1.33  82 1.37   7 1.93
 142  0.693  0.896  0.649- 130 1.33  81 1.37   8 1.94
 143  0.505  0.247  0.395- 109 1.33  47 1.37  11 1.94
 144  0.995  0.753  0.604- 110 1.33  48 1.37  12 1.93
 145  0.000  0.112  0.389-   5 2.26   7 2.26
 146  0.500  0.889  0.611-   8 2.26   6 2.26
 147  0.306  0.111  0.222-   1 2.26   3 2.26
 148  0.194  0.889  0.778-   4 2.26   2 2.26
 149  0.195  0.277  0.388-   5 2.26   3 2.26
 150  0.305  0.722  0.611-   6 2.26   4 2.26
 151  0.500  0.112  0.389-  11 2.26   1 2.26
 152  1.000  0.889  0.611-   2 2.26  12 2.26
 153  0.806  0.111  0.222-   7 2.26   9 2.26
 154  0.694  0.889  0.778-  10 2.26   8 2.26
 155  0.695  0.277  0.388-  11 2.26   9 2.26
 156  0.805  0.722  0.611-  12 2.26  10 2.26
 157  0.087  0.500  0.528-  71 1.38  62 1.38
 158  0.413  0.500  0.472-  72 1.38  61 1.38
 159  0.177  0.029  0.528-  69 1.38  63 1.38
 160  0.323  0.971  0.472-  70 1.38  64 1.38
 161  0.413  0.972  0.000-  68 1.38  65 1.38
 162  0.087  0.028  1.000-  67 1.38  66 1.38
 163  0.587  0.500  0.528- 107 1.38  98 1.38
 164  0.913  0.500  0.472- 108 1.38  97 1.38
 165  0.677  0.029  0.528-  99 1.38 105 1.38
 166  0.823  0.971  0.472- 106 1.38 100 1.38
 167  0.913  0.972  0.000- 104 1.38 101 1.38
 168  0.587  0.028  1.000- 103 1.38 102 1.38
 

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  0.006492      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 =    168
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  20281
   dimension x,y,z NGX =   120 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   240 NGYF=  336 NGZF=  336
   support grid    NGXF=   240 NGYF=  336 NGZF=  336
   ions per type =              12  24  72  36  12  12
 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 =     756.0000    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.               =      39.59       267.16
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.793030  1.498609  8.556652  0.628896
  Thomas-Fermi vector in A             =   1.898885
 
 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           92
 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 :     6650.86
      direct lattice vectors                 reciprocal lattice vectors
    15.485920137 -0.000008457  0.000432183     0.064574429  0.007529040  0.012984911
    -2.595025294 22.256437739  0.000204787    -0.000000698  0.044930501  0.025879673
    -2.584321154-11.114746463 19.296585129    -0.000001446 -0.000000645  0.051822075

  length of vectors
    15.485920143 22.407212614 22.418173485     0.066295937  0.051850818  0.051822075


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6650.86
      direct lattice vectors                 reciprocal lattice vectors
    15.485920137 -0.000008457  0.000432183     0.064574429  0.007529040  0.012984911
    -2.595025294 22.256437739  0.000204787    -0.000000698  0.044930501  0.025879673
    -2.584321154-11.114746463 19.296585129    -0.000001446 -0.000000645  0.051822075

  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
   0.03228721  0.00376452  0.00649246       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) 
   0.40210399  0.10705371  0.30352388
   0.09799565  0.89291870  0.69663024
   0.25028807  0.19630857  0.30316098
   0.24966545  0.80346144  0.69661484
   0.09864327  0.19662355  0.39270612
   0.40145640  0.80352526  0.60727491
   0.90209339  0.10705532  0.30351682
   0.59799488  0.89291828  0.69662993
   0.75029878  0.19629914  0.30315341
   0.74966560  0.80346218  0.69661504
   0.59862208  0.19660921  0.39270581
   0.90145720  0.80352601  0.60727511
   0.31525609  0.37918098  0.38902148
   0.18455323  0.62075377  0.61064966
   0.12119461  0.11120850  0.49029944
   0.37908775  0.88916149  0.51008217
   0.37564768  0.00988164  0.12077710
   0.12423997  0.98980808  0.87930758
   0.18496285  0.11027677  0.12053415
   0.31486592  0.88940749  0.87941994
   0.37949973  0.01006927  0.38939915
   0.12078331  0.99030963  0.61098142
   0.12471556  0.37940417  0.48937096
   0.37517557  0.62067768  0.51027893
   0.81525875  0.37917997  0.38901909
   0.68455408  0.62075432  0.61065038
   0.62119412  0.11120924  0.49029964
   0.87908726  0.88916223  0.51008238
   0.87564628  0.00988186  0.12077627
   0.62423940  0.98980837  0.87930778
   0.68496442  0.11027437  0.12053435
   0.81486672  0.88940823  0.87942014
   0.87949966  0.01006866  0.38939936
   0.62078254  0.99030921  0.61098111
   0.62471310  0.37940297  0.48936909
   0.87517310  0.62067714  0.51028017
   0.41061123  0.31550608  0.39319278
   0.08927963  0.68444942  0.60643534
   0.28629824  0.89376021  0.57835742
   0.21407593  0.10670997  0.42210607
   0.00282660  0.07784466  0.18438251
   0.49709912  0.92181104  0.81563947
   0.08983863  0.10598334  0.18430927
   0.41006305  0.89365579  0.81565882
   0.21350388  0.92202945  0.60657877
   0.28686505  0.07842743  0.39389767
   0.49765517  0.31557712  0.42135540
   0.00225555  0.68443494  0.57829242
   0.38154702  0.37764841  0.40966252
   0.11827016  0.62230317  0.59001172
   0.17698350  0.09042291  0.46798462
   0.32334520  0.90999502  0.53242912
   0.44270101  0.03208891  0.12229169
   0.05715791  0.96761482  0.87774998
   0.11868156  0.08965875  0.12215065
   0.38114569  0.91004720  0.87781899
   0.17657182  0.96794486  0.59025394
   0.32374851  0.03246038  0.41016498
   0.05759277  0.37777310  0.46723540
   0.44226006  0.62225862  0.53244817
   0.44113156  0.43862889  0.45486802
   0.05860984  0.56135567  0.54488396
   0.21393162  0.04519709  0.48378292
   0.28625415  0.95508502  0.51650282
   0.47181968  0.01626893  0.06134053
   0.02793929  0.98352083  0.93867368
   0.05882690  0.04471708  0.06128366
   0.44092214  0.95507738  0.93871655
   0.21372641  0.98375619  0.54511335
   0.28645603  0.01652272  0.45517498
   0.02816958  0.43868127  0.48330406
   0.47158070  0.56132107  0.51644844
   0.91061494  0.31550698  0.39319868
   0.58928036  0.68444971  0.60643555
   0.78629832  0.89376050  0.57835762
   0.71407687  0.10671696  0.42211249
   0.50282438  0.07785439  0.18438271
   0.99709907  0.92181107  0.81563915
   0.58983556  0.10599236  0.18430895
   0.91006365  0.89365582  0.81565850
   0.71350319  0.92202948  0.60657846
   0.78686882  0.07843430  0.39390565
   0.99766122  0.31557603  0.42136182
   0.50225700  0.68443568  0.57829262
   0.88154907  0.37764787  0.40966376
   0.61827145  0.62230301  0.59001193
   0.67698391  0.09042546  0.46798845
   0.82334456  0.90999486  0.53242933
   0.94270132  0.03208439  0.12229034
   0.55715765  0.96761414  0.87774914
   0.61868015  0.08966045  0.12214826
   0.88114564  0.91004723  0.87781868
   0.67657164  0.96794463  0.59025311
   0.82375011  0.03246332  0.41016777
   0.55758910  0.37777106  0.46723094
   0.94225799  0.62225820  0.53244785
   0.94113210  0.43862911  0.45486719
   0.55861062  0.56135577  0.54488468
   0.71393204  0.04519835  0.48378416
   0.78625351  0.95508486  0.51650303
   0.97181992  0.01626736  0.06133970
   0.52793924  0.98352086  0.93867336
   0.55882552  0.04471794  0.06128231
   0.94092209  0.95507741  0.93871624
   0.71372636  0.98375623  0.54511303
   0.78645603  0.01652256  0.45517519
   0.52816868  0.43868059  0.48330323
   0.97157935  0.56132110  0.51644812
   0.42767755  0.20905792  0.35400006
   0.07239493  0.79092216  0.64564308
   0.25045325  0.14568287  0.35457216
   0.24974441  0.85455272  0.64566901
   0.07308629  0.14521377  0.29076692
   0.42698942  0.85442564  0.70922603
   0.36948177  0.24733177  0.35098696
   0.13050626  0.75258739  0.64862147
   0.30633725  0.85153220  0.60433145
   0.19393001  0.14881541  0.39599368
   0.49575924  0.10386891  0.25252108
   0.00427420  0.89579137  0.74752266
   0.13114565  0.14817039  0.25238937
   0.36884474  0.85144056  0.74754658
   0.30700252  0.10433649  0.35163610
   0.19325869  0.89598003  0.64871494
   0.00491561  0.24744331  0.39535375
   0.49510355  0.75259246  0.60431635
   0.92767177  0.20905840  0.35399975
   0.57239488  0.79092219  0.64564277
   0.75046119  0.14568149  0.35457081
   0.74974449  0.85455301  0.64566921
   0.57308595  0.14520437  0.29076661
   0.92699021  0.85442638  0.70922623
   0.86947924  0.24733419  0.35098871
   0.63050693  0.75258787  0.64862116
   0.80633869  0.85153294  0.60433165
   0.69393358  0.14881833  0.39599284
   0.99575569  0.10387736  0.25252232
   0.50427278  0.89579096  0.74752235
   0.63115022  0.14816176  0.25239061
   0.86884541  0.85144104  0.74754626
   0.80701103  0.10433725  0.35163993
   0.69325812  0.89598032  0.64871514
   0.50491730  0.24744604  0.39535343
   0.99510290  0.75259230  0.60431655
   0.00038276  0.11157207  0.38888938
   0.49977055  0.88876090  0.61144871
   0.30583053  0.11095243  0.22238054
   0.19405022  0.88855370  0.77755697
   0.19461156  0.27744810  0.38804167
   0.30526849  0.72249349  0.61147763
   0.50037835  0.11156584  0.38889632
   0.99977365  0.88876048  0.61144839
   0.80583001  0.11094995  0.22237608
   0.69404806  0.88855220  0.77755717
   0.69460885  0.27743405  0.38803565
   0.80526877  0.72249449  0.61147835
   0.08701767  0.50004397  0.52816651
   0.41266659  0.49994906  0.47168342
   0.17726128  0.02854825  0.52848716
   0.32267951  0.97149834  0.47156538
   0.41270100  0.97169061  0.00005922
   0.08698775  0.02820804  0.99994722
   0.58701746  0.50004311  0.52816619
   0.91266582  0.49994864  0.47168310
   0.67726058  0.02854828  0.52848685
   0.82267789  0.97149722  0.47156455
   0.91269981  0.97169154  0.00005890
   0.58698700  0.02820827  0.99994638
 
 position of ions in cartesian coordinates  (Angst):
   5.16474000 -0.99096000  5.85717000
  -2.59991000 12.13032000 13.44281000
   2.58305000  0.99957000  5.85012000
  -0.01898000 10.13949000 13.44256000
   0.00246000  0.01131000  7.57797000
   2.56236000 11.13390000 11.71867000
  12.90755000 -0.99085000  5.85725000
   5.14304000 12.13031000 13.44302000
  10.32622000  0.99944000  5.85019000
   7.72398000 10.13950000 13.44278000
   7.74513000  0.01099000  7.57818000
  10.30533000 11.13391000 11.71889000
   2.89269000  4.11534000  7.50700000
  -0.33101000  7.02855000 11.78366000
   0.32113000 -2.97445000  9.46118000
   2.24491000 14.12013000  9.84319000
   5.47948000 -1.12248000  2.33075000
  -2.91702000 12.25632000 16.96789000
   2.26665000  1.11466000  2.32600000
   0.29525000 10.02051000 16.97012000
   4.84444000 -4.10397000  7.51424000
  -2.27841000 15.24986000 11.79011000
  -0.31792000  3.00495000  9.44332000
   2.88054000  8.14245000  9.84693000
  10.63570000  4.11534000  7.50717000
   7.41196000  7.02855000 11.78389000
   8.06408000 -2.97444000  9.46140000
   9.98786000 14.12014000  9.84341000
  13.22242000 -1.12247000  2.33095000
   4.82593000 12.25632000 16.96811000
  10.00964000  1.11460000  2.32622000
   8.03822000 10.02052000 16.97034000
  12.58740000 -4.10399000  7.51446000
   5.46454000 15.24985000 11.79032000
   7.42501000  3.00494000  9.44350000
  10.62346000  8.14242000  9.84717000
   4.52381000  2.65180000  7.58752000
  -1.96081000  8.49303000 11.70231000
   0.61960000 13.46362000 11.16063000
   1.94739000 -2.31662000  8.14532000
  -0.63474000 -0.31682000  3.55797000
   3.19804000 11.45060000 15.73946000
   0.63989000  0.31026000  3.55660000
   1.92322000 10.82375000 15.73979000
  -0.65398000 13.77912000 11.70518000
   3.22089000 -2.63256000  7.60102000
   5.79880000  2.34036000  8.13100000
  -3.23569000  8.80551000 11.15921000
   3.86990000  3.85181000  7.90533000
  -1.30815000  7.29242000 11.38539000
   1.29668000 -3.18904000  9.03060000
   1.26987000 14.33543000 10.27439000
   6.45632000 -0.64506000  2.36001000
  -3.89423000 11.77969000 16.93780000
   1.28955000  0.63781000  2.35716000
   1.27223000 10.49767000 16.93926000
  -1.30287000 14.98248000 11.39016000
   3.86931000 -3.83643000  7.91493000
  -1.29594000  3.21468000  9.01615000
   3.85801000  7.93123000 10.27475000
   4.51755000  4.70657000  8.77768000
  -1.95726000  6.43753000 10.51454000
   1.94539000 -4.37120000  9.33546000
   0.61963000 15.51599000  9.96706000
   7.10582000 -0.31970000  1.18387000
  -4.54543000 11.45655000 18.11341000
   0.63657000  0.31409000  1.18260000
   1.92369000 10.82302000 18.11441000
  -0.65187000 15.83611000 10.51912000
   3.21684000 -4.69142000  8.78345000
  -1.95117000  4.39168000  9.32622000
   4.51155000  6.75281000  9.96601000
  12.26681000  2.65175000  7.58785000
   5.78216000  8.49303000 11.70253000
   8.36256000 13.46362000 11.16085000
   9.69033000 -2.31654000  8.14566000
   7.10816000 -0.31661000  3.55819000
  10.94100000 11.45060000 15.73967000
   8.38278000  0.31046000  3.55681000
   9.66619000 10.82375000 15.74000000
   7.08897000 13.77912000 11.70539000
  10.96387000 -2.63250000  7.60139000
  13.54184000  2.34026000  8.13134000
   4.50729000  8.80552000 11.15943000
  11.61289000  3.85178000  7.90557000
   6.43483000  7.29241000 11.38561000
   9.03963000 -3.18903000  9.03089000
   9.01282000 14.33542000 10.27461000
  14.19930000 -0.64515000  2.36020000
   3.84873000 11.77968000 16.93800000
   9.03249000  0.63787000  2.35733000
   9.01519000 10.49767000 16.93947000
   6.44009000 14.98248000 11.39036000
  11.61228000 -3.83640000  7.91520000
   6.44698000  3.21468000  9.01628000
  11.60094000  7.93122000 10.27496000
  12.26052000  4.70658000  8.77788000
   5.78571000  6.43752000 10.51477000
   9.68835000 -4.37119000  9.33570000
   8.36258000 15.51598000  9.96728000
  14.84879000 -0.31973000  1.18407000
   3.19753000 11.45655000 18.11362000
   8.37951000  0.31412000  1.18279000
   9.66665000 10.82302000 18.11462000
   7.09109000 15.83611000 10.51933000
  10.95980000 -4.69143000  8.78367000
   5.79178000  4.39167000  9.32642000
  12.25449000  6.75281000  9.96622000
   5.16562000  0.71826000  6.83122000
  -2.59991000 10.42695000 12.45890000
   2.58412000 -0.69860000  6.84217000
  -0.01868000 11.84285000 12.45949000
   0.00354000  0.00014000  5.61087000
   2.56220000 11.13360000 13.68600000
   4.17287000  1.60359000  6.77306000
  -1.60822000  9.54065000 12.51639000
   0.97238000 12.23508000 11.66184000
   1.59363000 -1.08927000  7.64144000
   6.75515000 -0.49496000  4.87303000
  -4.19025000 11.62860000 14.42482000
   0.99415000  0.49250000  4.87034000
   1.57049000 10.64124000 14.42543000
   3.57472000 -1.58619000  6.78553000
  -1.00879000 12.73102000 12.51825000
  -1.58772000  1.11295000  7.62903000
   4.15239000 10.03320000 11.66161000
  12.90849000  0.71827000  6.83143000
   5.14305000 10.42695000 12.45911000
  10.32721000 -0.69862000  6.84236000
   7.72428000 11.84285000 12.45971000
   7.74652000 -0.00007000  5.61108000
  10.30517000 11.13361000 13.68622000
  11.91578000  1.60362000  6.77331000
   6.13475000  9.54066000 12.51660000
   8.71536000 12.23509000 11.66206000
   9.33664000 -1.08920000  7.64164000
  14.49803000 -0.49479000  4.87327000
   3.55269000 11.62859000 14.42503000
   8.73720000  0.49229000  4.87058000
   9.31346000 10.64125000 14.42564000
  11.31780000 -1.58622000  6.78582000
   6.73416000 12.73102000 12.51847000
   6.15526000  1.11301000  7.62924000
  11.89534000 10.03319000 11.66183000
  -1.28862000 -1.83921000  7.50426000
   3.85287000 12.98455000 11.79927000
   3.87344000 -0.00230000  4.29134000
  -1.31023000 11.13369000 15.00446000
   1.29093000  1.86202000  7.48802000
   1.27222000  9.28371000 11.79971000
   6.45427000 -1.83943000  7.50461000
  11.59588000 12.98454000 11.79948000
  11.61641000 -0.00231000  4.29147000
   6.43270000 11.13365000 15.00468000
   9.03390000  1.86177000  7.48812000
   9.01518000  9.28372000 11.79994000
  -1.31503000  5.25876000 10.19195000
   3.87416000  5.88444000  9.10216000
   1.30519000 -5.23862000 10.19808000
   1.25725000 16.38076000  9.09994000
   3.86934000 21.62571000  0.00152000
  -1.31030000-10.48635000 19.29561000
   6.42793000  5.25874000 10.19216000
  11.61711000  5.88443000  9.10237000
   9.04814000 -5.23862000 10.19829000
   9.00019000 16.38074000  9.10014000
  11.61228000 21.62573000  0.00173000
   6.43265000-10.48634000 19.29581000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  179125
 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:    179125
 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   359078. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      79178. kBytes
   fftplans  :      20934. kBytes
   grid      :      65286. kBytes
   one-center:        528. kBytes
   wavefun   :     163152. kBytes
 
     INWAV:  cpu time   20.9548: real time   20.9830
 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          842 (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    0.0099: real time    0.0099


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


    POTLOK:  cpu time    1.0629: real time    1.0646
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time   35.7624: real time   35.9331
    CORREC:  cpu time   10.7228: real time   10.7363
    CHARGE:  cpu time    2.6482: real time    2.6556
    --------------------------------------------
      LOOP:  cpu time   50.2965: real time   50.4910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216372E+04  (-0.1837423E-07)
 number of electron     756.0000137 magnetization      -0.0000000
 augmentation part       73.6639162 magnetization      -0.0000063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       399.84553985
  Ewald energy   TEWEN  =     90400.93013666
  -Hartree energ DENC   =   -125891.16262381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2572.90789097
  PAW double counting   =     72035.78536129   -72801.50270955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8216.23052761
  atomic energy  EATOM  =     40283.05489980
  ---------------------------------------------------
  free energy    TOTEN  =     -1216.37203240 eV

  energy without entropy =    -1216.37203240  energy(sigma->0) =    -1216.37203240


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




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


    POTLOK:  cpu time    1.0481: real time    1.0486
    SETDIJ:  cpu time    0.0354: real time    0.0355
    TRIAL :  cpu time   35.8221: real time   35.8908
    CORREC:  cpu time   10.7519: real time   10.7710
    CHARGE:  cpu time    2.6552: real time    2.6579
    --------------------------------------------
      LOOP:  cpu time   50.3138: real time   50.4051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4263711E-08  (-0.1421399E-07)
 number of electron     756.0000137 magnetization      -0.0000000
 augmentation part       73.6639254 magnetization      -0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       399.84553985
  Ewald energy   TEWEN  =     90400.93013666
  -Hartree energ DENC   =   -125891.16220665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2572.90788233
  PAW double counting   =     72035.79274733   -72801.50995074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8216.23108097
  atomic energy  EATOM  =     40283.05489980
  ---------------------------------------------------
  free energy    TOTEN  =     -1216.37203240 eV

  energy without entropy =    -1216.37203240  energy(sigma->0) =    -1216.37203240


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


  average scaling for gradient   1.1009


 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 -90.8581       2 -90.8579       3 -90.8591       4 -90.8590       5 -90.8581
       6 -90.8584       7 -90.8584       8 -90.8580       9 -90.8590      10 -90.8589
      11 -90.8582      12 -90.8585      13 -40.7719      14 -40.7724      15 -40.7730
      16 -40.7742      17 -40.7729      18 -40.7734      19 -40.7732      20 -40.7724
      21 -40.7744      22 -40.7735      23 -40.7742      24 -40.7733      25 -40.7718
      26 -40.7725      27 -40.7733      28 -40.7742      29 -40.7730      30 -40.7734
      31 -40.7733      32 -40.7726      33 -40.7742      34 -40.7734      35 -40.7739
      36 -40.7734      37 -58.1639      38 -58.1630      39 -58.1635      40 -58.1638
      41 -58.1636      42 -58.1636      43 -58.1634      44 -58.1642      45 -58.1641
      46 -58.1637      47 -58.1640      48 -58.1640      49 -57.4169      50 -57.4156
      51 -57.4175      52 -57.4172      53 -57.4169      54 -57.4163      55 -57.4163
      56 -57.4174      57 -57.4177      58 -57.4174      59 -57.4168      60 -57.4175
      61 -58.9721      62 -58.9715      63 -58.9725      64 -58.9723      65 -58.9721
      66 -58.9717      67 -58.9719      68 -58.9725      69 -58.9726      70 -58.9724
      71 -58.9722      72 -58.9726      73 -58.1639      74 -58.1630      75 -58.1635
      76 -58.1638      77 -58.1635      78 -58.1636      79 -58.1634      80 -58.1642
      81 -58.1641      82 -58.1637      83 -58.1640      84 -58.1640      85 -57.4168
      86 -57.4156      87 -57.4175      88 -57.4172      89 -57.4170      90 -57.4163
      91 -57.4163      92 -57.4174      93 -57.4177      94 -57.4174      95 -57.4168
      96 -57.4176      97 -58.9721      98 -58.9715      99 -58.9725     100 -58.9723
     101 -58.9722     102 -58.9717     103 -58.9720     104 -58.9725     105 -58.9726
     106 -58.9724     107 -58.9721     108 -58.9726     109 -73.6289     110 -73.6283
     111 -73.6297     112 -73.6295     113 -73.6284     114 -73.6286     115 -73.1692
     116 -73.1704     117 -73.1697     118 -73.1685     119 -73.1691     120 -73.1698
     121 -73.1709     122 -73.1696     123 -73.1699     124 -73.1687     125 -73.1704
     126 -73.1699     127 -73.6289     128 -73.6284     129 -73.6297     130 -73.6295
     131 -73.6284     132 -73.6286     133 -73.1694     134 -73.1704     135 -73.1697
     136 -73.1683     137 -73.1690     138 -73.1698     139 -73.1707     140 -73.1696
     141 -73.1701     142 -73.1687     143 -73.1705     144 -73.1698     145 -98.5297
     146 -98.5300     147 -98.5296     148 -98.5312     149 -98.5320     150 -98.5306
     151 -98.5302     152 -98.5300     153 -98.5302     154 -98.5312     155 -98.5315
     156 -98.5306     157 -80.4384     158 -80.4380     159 -80.4383     160 -80.4384
     161 -80.4381     162 -80.4383     163 -80.4384     164 -80.4380     165 -80.4383
     166 -80.4384     167 -80.4381     168 -80.4384
 
 
 
 E-fermi :  -2.5676     XC(G=0):  -3.1430     alpha+bet : -2.4767


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3767      1.00000
      2     -26.3761      1.00000
      3     -26.3760      1.00000
      4     -26.3759      1.00000
      5     -26.3758      1.00000
      6     -26.3752      1.00000
      7     -25.9828      1.00000
      8     -25.9814      1.00000
      9     -25.9295      1.00000
     10     -25.9285      1.00000
     11     -25.9284      1.00000
     12     -25.9278      1.00000
     13     -25.8304      1.00000
     14     -25.8301      1.00000
     15     -25.8291      1.00000
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    470       2.8588      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3767      1.00000
      2     -26.3761      1.00000
      3     -26.3760      1.00000
      4     -26.3759      1.00000
      5     -26.3758      1.00000
      6     -26.3752      1.00000
      7     -25.9829      1.00000
      8     -25.9814      1.00000
      9     -25.9295      1.00000
     10     -25.9286      1.00000
     11     -25.9285      1.00000
     12     -25.9278      1.00000
     13     -25.8304      1.00000
     14     -25.8300      1.00000
     15     -25.8291      1.00000
     16     -25.8286      1.00000
     17     -25.8025      1.00000
     18     -25.8020      1.00000
     19     -25.5059      1.00000
     20     -25.5055      1.00000
     21     -25.5055      1.00000
     22     -25.5054      1.00000
     23     -25.5053      1.00000
     24     -25.5045      1.00000
     25     -20.8208      1.00000
     26     -20.8205      1.00000
     27     -20.8193      1.00000
     28     -20.8188      1.00000
     29     -20.7811      1.00000
     30     -20.7803      1.00000
     31     -20.7782      1.00000
     32     -20.7775      1.00000
     33     -20.7675      1.00000
     34     -20.7667      1.00000
     35     -20.6653      1.00000
     36     -20.6621      1.00000
     37     -20.3671      1.00000
     38     -20.3559      1.00000
     39     -20.3515      1.00000
     40     -20.3467      1.00000
     41     -20.3456      1.00000
     42     -20.3453      1.00000
     43     -19.7939      1.00000
     44     -19.7772      1.00000
     45     -19.7649      1.00000
     46     -19.7551      1.00000
     47     -19.7518      1.00000
     48     -19.7478      1.00000
     49     -18.3408      1.00000
     50     -18.3210      1.00000
     51     -18.2958      1.00000
     52     -18.2924      1.00000
     53     -18.2771      1.00000
     54     -18.2412      1.00000
     55     -18.2338      1.00000
     56     -18.1388      1.00000
     57     -18.1220      1.00000
     58     -18.1024      1.00000
     59     -18.0912      1.00000
     60     -18.0898      1.00000
     61     -18.0896      1.00000
     62     -18.0487      1.00000
     63     -18.0247      1.00000
     64     -18.0027      1.00000
     65     -17.9120      1.00000
     66     -17.9112      1.00000
     67     -17.8081      1.00000
     68     -17.8059      1.00000
     69     -17.8045      1.00000
     70     -17.8042      1.00000
     71     -17.7852      1.00000
     72     -17.7684      1.00000
     73     -17.2430      1.00000
     74     -17.2033      1.00000
     75     -17.1894      1.00000
     76     -17.1665      1.00000
     77     -17.1381      1.00000
     78     -17.1351      1.00000
     79     -16.8733      1.00000
     80     -16.8732      1.00000
     81     -16.8583      1.00000
     82     -16.8495      1.00000
     83     -16.8467      1.00000
     84     -16.8427      1.00000
     85     -15.0397      1.00000
     86     -15.0384      1.00000
     87     -15.0297      1.00000
     88     -15.0269      1.00000
     89     -15.0073      1.00000
     90     -14.9644      1.00000
     91     -14.9562      1.00000
     92     -14.9339      1.00000
     93     -14.9294      1.00000
     94     -14.9247      1.00000
     95     -14.9162      1.00000
     96     -14.9028      1.00000
     97     -14.7086      1.00000
     98     -14.7072      1.00000
     99     -14.7019      1.00000
    100     -14.6953      1.00000
    101     -14.6940      1.00000
    102     -14.6924      1.00000
    103     -13.6165      1.00000
    104     -13.6157      1.00000
    105     -13.5943      1.00000
    106     -13.5547      1.00000
    107     -13.5185      1.00000
    108     -13.4318      1.00000
    109     -13.4316      1.00000
    110     -13.4268      1.00000
    111     -13.3830      1.00000
    112     -13.3826      1.00000
    113     -13.3463      1.00000
    114     -13.3462      1.00000
    115     -13.2644      1.00000
    116     -13.1937      1.00000
    117     -13.1690      1.00000
    118     -13.1306      1.00000
    119     -13.1305      1.00000
    120     -13.1210      1.00000
    121     -12.5902      1.00000
    122     -12.5893      1.00000
    123     -12.5799      1.00000
    124     -12.5326      1.00000
    125     -12.4949      1.00000
    126     -12.4519      1.00000
    127     -12.4337      1.00000
    128     -12.4173      1.00000
    129     -12.3735      1.00000
    130     -12.3267      1.00000
    131     -12.3188      1.00000
    132     -12.3186      1.00000
    133     -11.9132      1.00000
    134     -11.7796      1.00000
    135     -11.7220      1.00000
    136     -11.6482      1.00000
    137     -11.5790      1.00000
    138     -11.5772      1.00000
    139     -11.0249      1.00000
    140     -10.8340      1.00000
    141     -10.7296      1.00000
    142     -10.6370      1.00000
    143     -10.6350      1.00000
    144     -10.6273      1.00000
    145     -10.5891      1.00000
    146     -10.4738      1.00000
    147     -10.4537      1.00000
    148     -10.4018      1.00000
    149     -10.4008      1.00000
    150     -10.3583      1.00000
    151     -10.3489      1.00000
    152     -10.3416      1.00000
    153     -10.3127      1.00000
    154     -10.3125      1.00000
    155     -10.1932      1.00000
    156     -10.1693      1.00000
    157     -10.1402      1.00000
    158     -10.1402      1.00000
    159     -10.1399      1.00000
    160     -10.1127      1.00000
    161     -10.0757      1.00000
    162     -10.0755      1.00000
    163     -10.0574      1.00000
    164     -10.0491      1.00000
    165     -10.0255      1.00000
    166     -10.0016      1.00000
    167      -9.9231      1.00000
    168      -9.9123      1.00000
    169      -9.9076      1.00000
    170      -9.8033      1.00000
    171      -9.7755      1.00000
    172      -9.7324      1.00000
    173      -9.6931      1.00000
    174      -9.5695      1.00000
    175      -9.4985      1.00000
    176      -9.4984      1.00000
    177      -9.4715      1.00000
    178      -9.4636      1.00000
    179      -9.4566      1.00000
    180      -9.4477      1.00000
    181      -9.3916      1.00000
    182      -9.3915      1.00000
    183      -9.3900      1.00000
    184      -9.3714      1.00000
    185      -9.3591      1.00000
    186      -9.3570      1.00000
    187      -9.3515      1.00000
    188      -9.3104      1.00000
    189      -9.2631      1.00000
    190      -9.2401      1.00000
    191      -9.2388      1.00000
    192      -9.2135      1.00000
    193      -8.7918      1.00000
    194      -8.7915      1.00000
    195      -8.7874      1.00000
    196      -8.7667      1.00000
    197      -8.7471      1.00000
    198      -8.7313      1.00000
    199      -8.5226      1.00000
    200      -8.5195      1.00000
    201      -8.4778      1.00000
    202      -8.4772      1.00000
    203      -8.4445      1.00000
    204      -8.4431      1.00000
    205      -8.4426      1.00000
    206      -8.4410      1.00000
    207      -8.4404      1.00000
    208      -8.4393      1.00000
    209      -8.3775      1.00000
    210      -8.3456      1.00000
    211      -8.3347      1.00000
    212      -8.3338      1.00000
    213      -8.3333      1.00000
    214      -8.3114      1.00000
    215      -8.2867      1.00000
    216      -8.2822      1.00000
    217      -8.2532      1.00000
    218      -8.2254      1.00000
    219      -8.1704      1.00000
    220      -8.0092      1.00000
    221      -7.9795      1.00000
    222      -7.9502      1.00000
    223      -7.9456      1.00000
    224      -7.9068      1.00000
    225      -7.8954      1.00000
    226      -7.8880      1.00000
    227      -7.7766      1.00000
    228      -7.7688      1.00000
    229      -7.7253      1.00000
    230      -7.6915      1.00000
    231      -7.6739      1.00000
    232      -7.6567      1.00000
    233      -7.6539      1.00000
    234      -7.6530      1.00000
    235      -7.6281      1.00000
    236      -7.5788      1.00000
    237      -7.5725      1.00000
    238      -7.5011      1.00000
    239      -7.4056      1.00000
    240      -7.4047      1.00000
    241      -7.3752      1.00000
    242      -7.3350      1.00000
    243      -7.3307      1.00000
    244      -7.3235      1.00000
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    361      -2.9672      1.00000
    362      -2.9436      1.00000
    363      -2.9019      1.00000
    364      -2.8803      1.00000
    365      -2.8789      1.00000
    366      -2.8711      1.00000
    367      -2.8652      1.00000
    368      -2.8355      1.00000
    369      -2.7734      1.00000
    370      -2.7709      1.00000
    371      -2.7679      1.00000
    372      -2.7641      1.00000
    373      -2.7449      1.00000
    374      -2.7177      1.00000
    375      -2.6975      1.00000
    376      -2.6841      1.00000
    377      -2.6770      1.00000
    378      -2.6742      1.00000
    379      -1.8040      0.00000
    380      -1.8031      0.00000
    381      -1.7975      0.00000
    382      -1.7965      0.00000
    383      -1.6309      0.00000
    384      -1.6294      0.00000
    385      -1.2850      0.00000
    386      -1.2830      0.00000
    387      -1.2286      0.00000
    388      -1.2280      0.00000
    389      -1.2273      0.00000
    390      -1.2264      0.00000
    391      -1.1512      0.00000
    392      -1.1509      0.00000
    393      -1.1473      0.00000
    394      -1.1471      0.00000
    395      -1.0940      0.00000
    396      -1.0912      0.00000
    397      -0.4613      0.00000
    398      -0.4566      0.00000
    399      -0.4465      0.00000
    400      -0.4422      0.00000
    401      -0.4278      0.00000
    402      -0.4131      0.00000
    403      -0.3427      0.00000
    404      -0.3382      0.00000
    405      -0.3319      0.00000
    406      -0.3240      0.00000
    407      -0.3232      0.00000
    408      -0.3098      0.00000
    409       0.6888      0.00000
    410       0.6939      0.00000
    411       0.7235      0.00000
    412       0.7237      0.00000
    413       0.7247      0.00000
    414       0.7311      0.00000
    415       1.0112      0.00000
    416       1.0349      0.00000
    417       1.0377      0.00000
    418       1.0386      0.00000
    419       1.0785      0.00000
    420       1.0829      0.00000
    421       1.1363      0.00000
    422       1.1431      0.00000
    423       1.1623      0.00000
    424       1.1842      0.00000
    425       1.1880      0.00000
    426       1.1895      0.00000
    427       1.2564      0.00000
    428       1.2609      0.00000
    429       1.4356      0.00000
    430       1.4411      0.00000
    431       1.4454      0.00000
    432       1.4491      0.00000
    433       1.6358      0.00000
    434       1.6399      0.00000
    435       1.8453      0.00000
    436       1.8529      0.00000
    437       1.8706      0.00000
    438       1.8721      0.00000
    439       1.8944      0.00000
    440       1.9009      0.00000
    441       1.9105      0.00000
    442       1.9146      0.00000
    443       1.9207      0.00000
    444       1.9348      0.00000
    445       1.9369      0.00000
    446       1.9387      0.00000
    447       2.0547      0.00000
    448       2.0596      0.00000
    449       2.0945      0.00000
    450       2.1074      0.00000
    451       2.2867      0.00000
    452       2.3279      0.00000
    453       2.3434      0.00000
    454       2.3591      0.00000
    455       2.3809      0.00000
    456       2.4159      0.00000
    457       2.4502      0.00000
    458       2.4599      0.00000
    459       2.5290      0.00000
    460       2.5317      0.00000
    461       2.5384      0.00000
    462       2.5433      0.00000
    463       2.6112      0.00000
    464       2.6223      0.00000
    465       2.6414      0.00000
    466       2.6666      0.00000
    467       2.7903      0.00000
    468       2.8119      0.00000
    469       2.8385      0.00000
    470       2.8692      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
 -8.687   0.002   0.068   0.253  -0.026  -9.033   0.002   0.065
  0.002  -8.931   0.134   0.044   0.171   0.002  -9.268   0.129
  0.068   0.134  -8.714  -0.048   0.054   0.065   0.129  -9.059
  0.253   0.044  -0.048  -8.986   0.086   0.244   0.042  -0.046
 -0.026   0.171   0.054   0.086  -8.890  -0.025   0.165   0.052
 -9.033   0.002   0.065   0.244  -0.025  -9.329   0.002   0.063
  0.002  -9.268   0.129   0.042   0.165   0.002  -9.556   0.124
  0.065   0.129  -9.059  -0.046   0.052   0.063   0.124  -9.354
  0.244   0.042  -0.046  -9.321   0.083   0.235   0.041  -0.045
 -0.025   0.165   0.052   0.083  -9.228  -0.024   0.159   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   0.011
  0.000   0.000   0.006  -0.000   0.008   0.000   0.000   0.005
 -0.000  -0.009  -0.010  -0.000  -0.003  -0.000  -0.009  -0.010
 -0.011  -0.000  -0.000  -0.006  -0.000  -0.011  -0.000  -0.000
  0.000   0.004   0.005  -0.000   0.004   0.000   0.004   0.005
 -0.000  -0.007  -0.010  -0.000  -0.005  -0.000  -0.006  -0.010
 -0.011  -0.000  -0.000  -0.006  -0.000  -0.010  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -8.143   0.051   0.044   0.183  -0.041  -8.512   0.049   0.042
  0.051  -7.857   0.021  -0.040  -0.264   0.049  -8.236   0.019
  0.044   0.021  -8.147  -0.006   0.146   0.042   0.019  -8.516
  0.183  -0.040  -0.006  -8.358   0.113   0.176  -0.039  -0.006
 -0.041  -0.264   0.146   0.113  -7.990  -0.040  -0.254   0.141
 -8.512   0.049   0.042   0.176  -0.040  -8.832   0.047   0.040
  0.049  -8.236   0.019  -0.039  -0.254   0.047  -8.565   0.018
  0.042   0.019  -8.516  -0.006   0.141   0.040   0.018  -8.835
  0.176  -0.039  -0.006  -8.719   0.108   0.169  -0.037  -0.006
 -0.040  -0.254   0.141   0.108  -8.365  -0.038  -0.245   0.135
  0.012  -0.056   0.008  -0.022   0.053   0.012  -0.055   0.007
  0.022  -0.100   0.013  -0.040   0.095   0.022  -0.098   0.013
 -0.001  -0.025   0.014   0.000   0.033  -0.001  -0.023   0.014
  0.000  -0.029  -0.013   0.001   0.007   0.000  -0.028  -0.013
 -0.020   0.000   0.000  -0.011   0.000  -0.019   0.000   0.000
 -0.001  -0.030   0.017   0.000   0.039  -0.001  -0.028   0.016
  0.000  -0.034  -0.015   0.001   0.008   0.000  -0.032  -0.014
 -0.023   0.000   0.001  -0.013   0.000  -0.023   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.519  -0.146   0.063   0.244  -0.095  -1.927   0.062   0.253   0.916  -0.304  -0.306   0.056   0.032  -0.056   0.092  -0.009
 -0.146   5.322  -0.511   0.180  -1.382   0.055  -3.808   0.605   0.001   1.940   0.491  -0.036  -0.547  -0.320  -0.048   0.042
  0.063  -0.511   3.702  -0.228   0.098   0.252   0.613  -1.655  -0.289  -0.085   0.046  -0.020   0.071   0.027  -0.070   0.002
  0.244   0.180  -0.228   3.230   0.094   0.916  -0.007  -0.287  -3.008   0.627   0.537  -0.098   0.016  -0.032   0.053   0.006
 -0.095  -1.382   0.098   0.094   4.881  -0.300   1.927  -0.075   0.617  -3.440  -0.653   0.077   0.543   0.303  -0.040  -0.032
 -1.927   0.055   0.252   0.916  -0.300   2.043  -0.019  -0.440  -1.637   0.573   0.348  -0.072  -0.041   0.042  -0.054   0.009
  0.062  -3.808   0.613  -0.007   1.927  -0.019   3.790  -0.628  -0.070  -2.157  -0.504   0.055   0.579   0.356   0.044  -0.068
  0.253   0.605  -1.655  -0.287  -0.075  -0.440  -0.628   1.457   0.611   0.037  -0.065   0.024  -0.091  -0.013   0.064   0.010
  0.916   0.001  -0.289  -3.008   0.617  -1.637  -0.070   0.611   3.976  -1.100  -0.612   0.126   0.008   0.042  -0.031  -0.006
 -0.304   1.940  -0.085   0.627  -3.440   0.573  -2.157   0.037  -1.100   3.541   0.703  -0.105  -0.581  -0.310   0.036   0.067
 -0.306   0.491   0.046   0.537  -0.653   0.348  -0.504  -0.065  -0.612   0.703   2.416  -0.453   0.212   0.121   0.000  -0.048
  0.056  -0.036  -0.020  -0.098   0.077  -0.072   0.055   0.024   0.126  -0.105  -0.453   0.099  -0.051  -0.029  -0.000   0.010
  0.032  -0.547   0.071   0.016   0.543  -0.041   0.579  -0.091   0.008  -0.581   0.212  -0.051   0.296  -0.055   0.040  -0.043
 -0.056  -0.320   0.027  -0.032   0.303   0.042   0.356  -0.013   0.042  -0.310   0.121  -0.029  -0.055   0.360  -0.070   0.009
  0.092  -0.048  -0.070   0.053  -0.040  -0.054   0.044   0.064  -0.031   0.036   0.000  -0.000   0.040  -0.070   0.449  -0.006
 -0.009   0.042   0.002   0.006  -0.032   0.009  -0.068   0.010  -0.006   0.067  -0.048   0.010  -0.043   0.009  -0.006   0.008
  0.004   0.013  -0.015   0.009  -0.027  -0.005  -0.041   0.002  -0.009   0.036  -0.027   0.006   0.009  -0.053   0.011  -0.001
 -0.017   0.005   0.008  -0.010   0.005   0.004  -0.006  -0.009   0.002  -0.005  -0.000   0.000  -0.006   0.011  -0.068   0.001
 total augmentation occupancy for first ion, spin component:           2
  0.327   0.127   0.010   0.144  -0.177  -0.134  -0.059  -0.027  -0.171   0.126  -0.000  -0.005  -0.009  -0.004   0.006  -0.002
  0.127   2.581  -0.473  -0.222  -1.633  -0.052  -1.409   0.276   0.095   0.872   0.131   0.029  -0.218  -0.123  -0.002  -0.025
  0.010  -0.473   0.590  -0.026   0.431  -0.027   0.269  -0.314   0.059  -0.245  -0.030  -0.004   0.047   0.029  -0.002   0.007
  0.144  -0.222  -0.026   0.159   0.302  -0.170   0.105   0.055   0.067  -0.215   0.000   0.008   0.014   0.009   0.004   0.003
 -0.177  -1.633   0.431   0.302   1.706   0.123   0.885  -0.253  -0.206  -0.882  -0.103  -0.028   0.175   0.101  -0.001   0.023
 -0.134  -0.052  -0.027  -0.170   0.123  -0.015   0.022   0.029   0.162  -0.090   0.001   0.002   0.004   0.002  -0.007   0.001
 -0.059  -1.409   0.269   0.105   0.885   0.022   0.708  -0.157  -0.044  -0.468  -0.074  -0.014   0.122   0.067   0.001   0.015
 -0.027   0.276  -0.314   0.055  -0.253   0.029  -0.157   0.107  -0.061   0.147   0.019   0.002  -0.025  -0.018   0.002  -0.004
 -0.171   0.095   0.059   0.067  -0.206   0.162  -0.044  -0.061  -0.205   0.151  -0.001  -0.004  -0.006  -0.004  -0.004  -0.002
  0.126   0.872  -0.245  -0.215  -0.882  -0.090  -0.468   0.147   0.151   0.386   0.055   0.013  -0.096  -0.057   0.001  -0.014
 -0.000   0.131  -0.030   0.000  -0.103   0.001  -0.074   0.019  -0.001   0.055  -0.058   0.034  -0.033  -0.019  -0.000   0.002
 -0.005   0.029  -0.004   0.008  -0.028   0.002  -0.014   0.002  -0.004   0.013   0.034  -0.008   0.003   0.002   0.000  -0.002
 -0.009  -0.218   0.047   0.014   0.175   0.004   0.122  -0.025  -0.006  -0.096  -0.033   0.003   0.021   0.013   0.000   0.003
 -0.004  -0.123   0.029   0.009   0.101   0.002   0.067  -0.018  -0.004  -0.057  -0.019   0.002   0.013   0.005  -0.000   0.001
  0.006  -0.002  -0.002   0.004  -0.001  -0.007   0.001   0.002  -0.004   0.001  -0.000   0.000   0.000  -0.000  -0.004  -0.000
 -0.002  -0.025   0.007   0.003   0.023   0.001   0.015  -0.004  -0.002  -0.014   0.002  -0.002   0.003   0.001  -0.000  -0.000
 -0.001  -0.017  -0.000   0.002   0.010   0.001   0.010   0.000  -0.001  -0.006   0.001  -0.001   0.001   0.003   0.000   0.000
 -0.004  -0.000   0.000  -0.002   0.000   0.002   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.002  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.385   0.541   7.342   8.268
  2        0.385   0.541   7.342   8.268
  3        0.386   0.541   7.342   8.269
  4        0.386   0.541   7.342   8.269
  5        0.385   0.541   7.342   8.268
  6        0.386   0.541   7.342   8.269
  7        0.385   0.541   7.342   8.269
  8        0.385   0.541   7.342   8.268
  9        0.386   0.541   7.342   8.269
 10        0.386   0.541   7.342   8.269
 11        0.385   0.541   7.342   8.268
 12        0.386   0.541   7.342   8.269
 13        0.634   0.048   0.000   0.682
 14        0.634   0.048   0.000   0.682
 15        0.634   0.048   0.000   0.681
 16        0.634   0.048   0.000   0.682
 17        0.634   0.048   0.000   0.682
 18        0.634   0.048   0.000   0.682
 19        0.634   0.048   0.000   0.681
 20        0.634   0.048   0.000   0.681
 21        0.634   0.048   0.000   0.682
 22        0.634   0.048   0.000   0.681
 23        0.634   0.048   0.000   0.682
 24        0.634   0.048   0.000   0.681
 25        0.634   0.048   0.000   0.682
 26        0.634   0.048   0.000   0.682
 27        0.634   0.048   0.000   0.681
 28        0.634   0.048   0.000   0.682
 29        0.634   0.048   0.000   0.682
 30        0.634   0.048   0.000   0.682
 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   0.682
 34        0.634   0.048   0.000   0.681
 35        0.634   0.048   0.000   0.681
 36        0.634   0.048   0.000   0.681
 37        0.864   1.794   0.000   2.659
 38        0.864   1.795   0.000   2.659
 39        0.864   1.795   0.000   2.659
 40        0.864   1.795   0.000   2.659
 41        0.864   1.795   0.000   2.659
 42        0.864   1.795   0.000   2.659
 43        0.864   1.795   0.000   2.659
 44        0.864   1.794   0.000   2.658
 45        0.864   1.794   0.000   2.659
 46        0.864   1.795   0.000   2.659
 47        0.864   1.795   0.000   2.659
 48        0.864   1.794   0.000   2.659
 49        0.863   1.800   0.000   2.662
 50        0.863   1.800   0.000   2.663
 51        0.863   1.800   0.000   2.662
 52        0.863   1.800   0.000   2.662
 53        0.863   1.800   0.000   2.662
 54        0.863   1.800   0.000   2.663
 55        0.863   1.800   0.000   2.663
 56        0.863   1.800   0.000   2.662
 57        0.863   1.800   0.000   2.662
 58        0.863   1.800   0.000   2.662
 59        0.863   1.800   0.000   2.663
 60        0.863   1.800   0.000   2.662
 61        0.851   1.741   0.000   2.592
 62        0.851   1.741   0.000   2.592
 63        0.851   1.741   0.000   2.592
 64        0.851   1.741   0.000   2.592
 65        0.851   1.741   0.000   2.592
 66        0.851   1.741   0.000   2.592
 67        0.851   1.741   0.000   2.592
 68        0.851   1.741   0.000   2.592
 69        0.851   1.741   0.000   2.592
 70        0.851   1.741   0.000   2.592
 71        0.851   1.741   0.000   2.592
 72        0.851   1.741   0.000   2.592
 73        0.864   1.794   0.000   2.659
 74        0.864   1.795   0.000   2.659
 75        0.864   1.795   0.000   2.659
 76        0.864   1.794   0.000   2.659
 77        0.864   1.795   0.000   2.659
 78        0.864   1.795   0.000   2.659
 79        0.864   1.795   0.000   2.659
 80        0.864   1.794   0.000   2.658
 81        0.864   1.794   0.000   2.659
 82        0.864   1.795   0.000   2.659
 83        0.864   1.794   0.000   2.659
 84        0.864   1.794   0.000   2.659
 85        0.863   1.800   0.000   2.662
 86        0.863   1.800   0.000   2.663
 87        0.863   1.800   0.000   2.662
 88        0.863   1.800   0.000   2.662
 89        0.863   1.800   0.000   2.662
 90        0.863   1.800   0.000   2.663
 91        0.863   1.800   0.000   2.663
 92        0.863   1.800   0.000   2.662
 93        0.863   1.800   0.000   2.662
 94        0.863   1.800   0.000   2.662
 95        0.863   1.800   0.000   2.663
 96        0.863   1.800   0.000   2.662
 97        0.851   1.741   0.000   2.592
 98        0.851   1.741   0.000   2.592
 99        0.851   1.741   0.000   2.592
100        0.851   1.741   0.000   2.592
101        0.851   1.741   0.000   2.592
102        0.851   1.741   0.000   2.592
103        0.851   1.741   0.000   2.592
104        0.851   1.741   0.000   2.592
105        0.851   1.741   0.000   2.592
106        0.851   1.741   0.000   2.592
107        0.851   1.741   0.000   2.592
108        0.851   1.741   0.000   2.592
109        1.258   2.579   0.000   3.838
110        1.258   2.579   0.000   3.838
111        1.258   2.579   0.000   3.838
112        1.258   2.579   0.000   3.838
113        1.258   2.579   0.000   3.838
114        1.258   2.579   0.000   3.837
115        1.240   2.625   0.000   3.864
116        1.240   2.625   0.000   3.865
117        1.240   2.625   0.000   3.865
118        1.240   2.625   0.000   3.864
119        1.240   2.625   0.000   3.865
120        1.240   2.625   0.000   3.865
121        1.240   2.625   0.000   3.865
122        1.240   2.625   0.000   3.865
123        1.240   2.625   0.000   3.865
124        1.240   2.625   0.000   3.864
125        1.240   2.625   0.000   3.865
126        1.240   2.625   0.000   3.865
127        1.258   2.579   0.000   3.837
128        1.258   2.579   0.000   3.838
129        1.258   2.579   0.000   3.838
130        1.258   2.579   0.000   3.838
131        1.258   2.579   0.000   3.838
132        1.258   2.579   0.000   3.837
133        1.240   2.625   0.000   3.865
134        1.240   2.625   0.000   3.865
135        1.240   2.625   0.000   3.865
136        1.240   2.625   0.000   3.864
137        1.240   2.625   0.000   3.865
138        1.240   2.625   0.000   3.865
139        1.240   2.625   0.000   3.865
140        1.240   2.625   0.000   3.865
141        1.240   2.625   0.000   3.865
142        1.240   2.625   0.000   3.864
143        1.240   2.625   0.000   3.865
144        1.240   2.625   0.000   3.865
145        1.599   3.512   0.000   5.111
146        1.599   3.512   0.000   5.111
147        1.599   3.512   0.000   5.111
148        1.599   3.512   0.000   5.111
149        1.599   3.512   0.000   5.111
150        1.599   3.512   0.000   5.111
151        1.599   3.512   0.000   5.111
152        1.599   3.512   0.000   5.111
153        1.599   3.512   0.000   5.111
154        1.599   3.512   0.000   5.111
155        1.599   3.512   0.000   5.111
156        1.599   3.512   0.000   5.111
157        1.560   3.585   0.000   5.145
158        1.560   3.585   0.000   5.145
159        1.560   3.585   0.000   5.145
160        1.560   3.585   0.000   5.145
161        1.560   3.585   0.000   5.145
162        1.560   3.585   0.000   5.145
163        1.560   3.585   0.000   5.145
164        1.560   3.585   0.000   5.145
165        1.560   3.585   0.000   5.145
166        1.560   3.585   0.000   5.145
167        1.560   3.585   0.000   5.145
168        1.560   3.585   0.000   5.145
------------------------------------------------
tot      164.455 314.800  88.107 567.362
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.027   0.909   0.946
  2        0.010   0.027   0.909   0.946
  3       -0.010  -0.027  -0.909  -0.946
  4       -0.010  -0.027  -0.909  -0.946
  5        0.010   0.027   0.909   0.946
  6        0.010   0.027   0.909   0.946
  7       -0.010  -0.027  -0.909  -0.946
  8       -0.010  -0.027  -0.909  -0.946
  9        0.010   0.027   0.909   0.946
 10        0.010   0.027   0.909   0.946
 11       -0.010  -0.027  -0.909  -0.946
 12       -0.010  -0.027  -0.909  -0.946
 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        0.001   0.001   0.000   0.001
 38        0.001   0.001   0.000   0.001
 39       -0.001  -0.001   0.000  -0.001
 40       -0.001  -0.001   0.000  -0.001
 41        0.001   0.001   0.000   0.001
 42        0.001   0.001   0.000   0.001
 43        0.001   0.001   0.000   0.001
 44        0.001   0.001   0.000   0.001
 45       -0.001  -0.000   0.000  -0.001
 46       -0.001  -0.001   0.000  -0.001
 47        0.001   0.001   0.000   0.001
 48        0.001   0.001   0.000   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   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  -0.001   0.000  -0.001
 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  -0.001   0.000  -0.001
 68        0.000  -0.001   0.000  -0.001
 69       -0.000   0.001   0.000   0.001
 70       -0.000   0.001   0.000   0.001
 71       -0.000   0.001   0.000   0.001
 72       -0.000   0.001   0.000   0.001
 73       -0.001  -0.001   0.000  -0.001
 74       -0.001  -0.001   0.000  -0.001
 75        0.001   0.001   0.000   0.001
 76        0.001   0.001   0.000   0.001
 77       -0.001  -0.001   0.000  -0.001
 78       -0.001  -0.001   0.000  -0.001
 79       -0.001  -0.001   0.000  -0.001
 80       -0.001  -0.001   0.000  -0.001
 81        0.001   0.000   0.000   0.001
 82        0.001   0.001   0.000   0.001
 83       -0.001  -0.001   0.000  -0.001
 84       -0.001  -0.001   0.000  -0.001
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000   0.001   0.000   0.001
 98       -0.000   0.001   0.000   0.001
 99        0.000  -0.001   0.000  -0.001
100        0.000  -0.001   0.000  -0.001
101        0.000  -0.001   0.000  -0.001
102        0.000  -0.001   0.000  -0.001
103       -0.000   0.001   0.000   0.001
104       -0.000   0.001   0.000   0.001
105        0.000  -0.001   0.000  -0.001
106        0.000  -0.001   0.000  -0.001
107        0.000  -0.001   0.000  -0.001
108        0.000  -0.001   0.000  -0.001
109        0.022   0.056   0.000   0.077
110        0.022   0.056   0.000   0.077
111       -0.022  -0.055   0.000  -0.077
112       -0.022  -0.055   0.000  -0.077
113        0.022   0.056   0.000   0.077
114        0.022   0.056   0.000   0.077
115        0.002   0.004   0.000   0.006
116        0.002   0.004   0.000   0.006
117       -0.002  -0.004   0.000  -0.006
118       -0.002  -0.004   0.000  -0.006
119       -0.002  -0.004   0.000  -0.006
120       -0.002  -0.004   0.000  -0.006
121        0.002   0.004   0.000   0.006
122        0.002   0.004   0.000   0.006
123       -0.002  -0.004   0.000  -0.006
124       -0.002  -0.004   0.000  -0.006
125       -0.002  -0.004   0.000  -0.006
126       -0.002  -0.004   0.000  -0.006
127       -0.022  -0.056   0.000  -0.077
128       -0.022  -0.056   0.000  -0.077
129        0.022   0.055   0.000   0.077
130        0.022   0.055   0.000   0.077
131       -0.022  -0.056   0.000  -0.077
132       -0.022  -0.056   0.000  -0.077
133       -0.002  -0.004   0.000  -0.006
134       -0.002  -0.004   0.000  -0.006
135        0.002   0.004   0.000   0.006
136        0.002   0.004   0.000   0.006
137        0.002   0.004   0.000   0.006
138        0.002   0.004   0.000   0.006
139       -0.002  -0.004   0.000  -0.006
140       -0.002  -0.004   0.000  -0.006
141        0.002   0.004   0.000   0.006
142        0.002   0.004   0.000   0.006
143        0.002   0.004   0.000   0.006
144        0.002   0.004   0.000   0.006
145        0.000   0.000   0.000   0.000
146       -0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000  -0.000   0.000  -0.000
153       -0.000  -0.000   0.000  -0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157       -0.000  -0.000   0.000  -0.000
158       -0.000  -0.000   0.000  -0.000
159       -0.000   0.001   0.000   0.001
160       -0.000   0.001   0.000   0.001
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163        0.000   0.000   0.000   0.000
164        0.000   0.000   0.000   0.000
165        0.000  -0.001   0.000  -0.001
166        0.000  -0.001   0.000  -0.001
167        0.000   0.000   0.000   0.000
168        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000  -0.000  -0.000
 
    FORLOC:  cpu time    0.2281: real time    0.2281
    FORNL :  cpu time   43.1270: real time   43.1554
    STRESS:  cpu time   56.6108: real time   56.6679
    FORCOR:  cpu time    1.1397: real time    1.1412
    OFIELD:  cpu time    0.0027: real time    0.0027

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -12.90987

 E6    (eV) :    -8.7115
 E8    (eV) :    -4.1983
 % E8        : 32.52
    FORVDW:  cpu time    1.1324: real time    1.1332

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   399.84554   399.84554   399.84554
  Ewald  103343.23083 -6608.61451 -6333.92357   -17.52423   106.33700   -19.05250
  Hartree111058.93300  7295.43444  7536.79478   -10.36350    91.37398    -9.96754
  E(xc)   -3146.51366 -3159.29131 -3159.18071    -0.03190     0.05275    -0.04303
  Local  ************-11756.56696-12270.04532    27.11046  -196.53414    28.02187
  n-local  -166.92535  -157.13360  -157.07115    -0.00005     0.01861     0.02808
  augment  1705.83225  1743.84782  1743.82506    -0.01723     0.00972    -0.05354
  Kinetic 12070.09131 12247.53275 12244.82172     0.87086    -1.25076     1.10494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.55252    -5.12946    -5.13431    -0.00114    -0.00182    -0.00118
  -------------------------------------------------------------------------------------
  Total      -0.48096    -0.07531    -0.06796     0.04329     0.00536     0.03710
  in kB      -0.11586    -0.01814    -0.01637     0.01043     0.00129     0.00894
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6650.86
      direct lattice vectors                 reciprocal lattice vectors
    15.485920137 -0.000008457  0.000432183     0.064574429  0.007529040  0.012984911
    -2.595025294 22.256437739  0.000204787    -0.000000698  0.044930501  0.025879673
    -2.584321154-11.114746463 19.296585129    -0.000001446 -0.000000645  0.051822075

  length of vectors
    15.485920143 22.407212614 22.418173485     0.066295937  0.051850818  0.051822075


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.144E-01 0.524E+03 0.300E+03   -.156E-01 -.521E+03 -.299E+03   -.289E-02 -.264E+01 -.150E+01
   0.393E-01 -.523E+03 -.302E+03   -.418E-01 0.521E+03 0.301E+03   0.356E-02 0.263E+01 0.152E+01
   -.213E+00 -.522E+03 0.304E+03   0.218E+00 0.520E+03 -.303E+03   0.403E-03 0.263E+01 -.154E+01
   -.145E+00 0.523E+03 -.303E+03   0.144E+00 -.521E+03 0.301E+03   0.289E-02 -.264E+01 0.152E+01
   0.168E+00 -.229E+01 -.603E+03   -.171E+00 0.227E+01 0.600E+03   -.120E-03 0.186E-01 0.304E+01
   -.988E-01 0.438E+00 0.603E+03   0.986E-01 -.440E+00 -.600E+03   -.634E-03 0.262E-02 -.304E+01
   -.419E-01 0.524E+03 0.300E+03   0.442E-01 -.521E+03 -.299E+03   -.212E-02 -.264E+01 -.150E+01
   0.377E-01 -.523E+03 -.302E+03   -.401E-01 0.521E+03 0.301E+03   0.319E-02 0.263E+01 0.152E+01
   -.132E+00 -.522E+03 0.304E+03   0.133E+00 0.520E+03 -.303E+03   -.103E-02 0.263E+01 -.154E+01
   -.148E+00 0.523E+03 -.303E+03   0.147E+00 -.521E+03 0.301E+03   0.295E-02 -.264E+01 0.152E+01
   0.126E+00 -.224E+01 -.603E+03   -.124E+00 0.222E+01 0.600E+03   0.219E-02 0.207E-01 0.304E+01
   -.969E-01 0.432E+00 0.603E+03   0.967E-01 -.434E+00 -.600E+03   -.555E-03 0.249E-02 -.304E+01
   0.624E+02 -.686E+02 0.397E+02   -.677E+02 0.701E+02 -.418E+02   0.530E+01 -.141E+01 0.214E+01
   -.624E+02 0.686E+02 -.395E+02   0.677E+02 -.700E+02 0.417E+02   -.530E+01 0.141E+01 -.214E+01
   0.624E+02 -.380E+00 -.795E+02   -.677E+02 0.153E+01 0.818E+02   0.529E+01 -.115E+01 -.231E+01
   -.624E+02 0.239E+00 0.794E+02   0.677E+02 -.140E+01 -.817E+02   -.529E+01 0.116E+01 0.231E+01
   0.624E+02 0.687E+02 0.395E+02   -.677E+02 -.713E+02 -.397E+02   0.530E+01 0.256E+01 0.156E+00
   -.625E+02 -.685E+02 -.395E+02   0.678E+02 0.710E+02 0.397E+02   -.530E+01 -.256E+01 -.161E+00
   -.625E+02 -.683E+02 0.397E+02   0.678E+02 0.709E+02 -.399E+02   -.530E+01 -.256E+01 0.166E+00
   0.625E+02 0.685E+02 -.397E+02   -.678E+02 -.710E+02 0.398E+02   0.530E+01 0.256E+01 -.165E+00
   -.624E+02 0.687E+02 0.397E+02   0.677E+02 -.701E+02 -.418E+02   -.529E+01 0.143E+01 0.215E+01
   0.624E+02 -.687E+02 -.399E+02   -.677E+02 0.701E+02 0.420E+02   0.529E+01 -.143E+01 -.215E+01
   -.626E+02 -.291E+00 -.787E+02   0.679E+02 -.838E+00 0.810E+02   -.531E+01 0.112E+01 -.229E+01
   0.625E+02 0.113E+00 0.789E+02   -.678E+02 0.102E+01 -.813E+02   0.530E+01 -.113E+01 0.229E+01
   0.624E+02 -.686E+02 0.397E+02   -.677E+02 0.701E+02 -.418E+02   0.530E+01 -.141E+01 0.214E+01
   -.624E+02 0.686E+02 -.395E+02   0.677E+02 -.700E+02 0.417E+02   -.530E+01 0.141E+01 -.214E+01
   0.624E+02 -.379E+00 -.795E+02   -.677E+02 0.153E+01 0.818E+02   0.529E+01 -.115E+01 -.231E+01
   -.624E+02 0.239E+00 0.794E+02   0.677E+02 -.139E+01 -.817E+02   -.529E+01 0.116E+01 0.231E+01
   0.624E+02 0.687E+02 0.395E+02   -.677E+02 -.713E+02 -.397E+02   0.530E+01 0.256E+01 0.156E+00
   -.625E+02 -.685E+02 -.395E+02   0.678E+02 0.710E+02 0.397E+02   -.530E+01 -.256E+01 -.161E+00
   -.625E+02 -.683E+02 0.397E+02   0.678E+02 0.709E+02 -.399E+02   -.530E+01 -.256E+01 0.166E+00
   0.625E+02 0.685E+02 -.397E+02   -.678E+02 -.710E+02 0.398E+02   0.530E+01 0.256E+01 -.165E+00
   -.624E+02 0.687E+02 0.397E+02   0.677E+02 -.701E+02 -.418E+02   -.529E+01 0.144E+01 0.215E+01
   0.624E+02 -.687E+02 -.399E+02   -.677E+02 0.701E+02 0.420E+02   0.529E+01 -.143E+01 -.215E+01
   -.626E+02 -.290E+00 -.787E+02   0.679E+02 -.839E+00 0.810E+02   -.530E+01 0.112E+01 -.229E+01
   0.625E+02 0.114E+00 0.789E+02   -.678E+02 0.102E+01 -.813E+02   0.530E+01 -.113E+01 0.229E+01
   0.581E+02 -.244E+03 -.482E+02   -.575E+02 0.247E+03 0.507E+02   -.544E+00 -.326E+01 -.248E+01
   -.580E+02 0.243E+03 0.493E+02   0.574E+02 -.247E+03 -.518E+02   0.555E+00 0.327E+01 0.248E+01
   -.582E+02 -.165E+03 0.186E+03   0.576E+02 0.168E+03 -.187E+03   0.554E+00 -.378E+01 0.159E+01
   0.580E+02 0.163E+03 -.187E+03   -.574E+02 -.167E+03 0.189E+03   -.557E+00 0.378E+01 -.160E+01
   0.581E+02 0.801E+02 0.235E+03   -.575E+02 -.796E+02 -.239E+03   -.555E+00 -.507E+00 0.407E+01
   -.581E+02 -.789E+02 -.235E+03   0.575E+02 0.784E+02 0.239E+03   0.565E+00 0.505E+00 -.407E+01
   -.583E+02 -.775E+02 0.236E+03   0.577E+02 0.770E+02 -.240E+03   0.561E+00 0.517E+00 0.407E+01
   0.584E+02 0.786E+02 -.236E+03   -.578E+02 -.781E+02 0.240E+03   -.552E+00 -.520E+00 -.407E+01
   0.582E+02 -.244E+03 0.488E+02   -.576E+02 0.247E+03 -.512E+02   -.560E+00 -.327E+01 0.248E+01
   -.584E+02 0.243E+03 -.507E+02   0.578E+02 -.246E+03 0.532E+02   0.557E+00 0.326E+01 -.249E+01
   -.584E+02 -.165E+03 -.185E+03   0.578E+02 0.169E+03 0.186E+03   0.574E+00 -.378E+01 -.160E+01
   0.584E+02 0.165E+03 0.186E+03   -.578E+02 -.168E+03 -.187E+03   -.562E+00 0.378E+01 0.160E+01
   0.138E+03 -.189E+03 0.681E+02   -.141E+03 0.189E+03 -.693E+02   0.277E+01 -.699E+00 0.124E+01
   -.138E+03 0.188E+03 -.675E+02   0.141E+03 -.189E+03 0.687E+02   -.277E+01 0.699E+00 -.124E+01
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 -----------------------------------------------------------------------------------------------
   -.511E+00 -.294E+00 -.487E+00   -.568E-13 0.193E-11 0.902E-12   0.512E+00 0.292E+00 0.489E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.16474     -0.99096      5.85717        -0.003966      0.001467     -0.000854
     -2.59991     12.13032     13.44281         0.000497      0.000292     -0.000347
      2.58305      0.99957      5.85012         0.003934     -0.000737     -0.000958
     -0.01898     10.13949     13.44256         0.001122      0.000241      0.001002
      0.00246      0.01131      7.57797        -0.003700     -0.003070      0.001036
      2.56236     11.13390     11.71867        -0.000843      0.000409      0.000315
     12.90755     -0.99085      5.85725         0.000038      0.000359      0.001053
      5.14304     12.13031     13.44302         0.000169      0.000433     -0.000252
     10.32622      0.99944      5.85019        -0.000774      0.000690      0.000909
      7.72398     10.13950     13.44278         0.001182      0.000124      0.000966
      7.74513      0.01099      7.57818         0.003004      0.001098      0.000912
     10.30533     11.13391     11.71889        -0.000763      0.000289      0.000366
      2.89269      4.11534      7.50700         0.005075      0.002162     -0.006582
     -0.33101      7.02855     11.78366        -0.004731     -0.003217      0.005696
      0.32113     -2.97445      9.46118         0.003811      0.004580      0.002875
      2.24491     14.12013      9.84319        -0.001961     -0.003749     -0.004116
      5.47948     -1.12248      2.33075         0.002992     -0.006406      0.001637
     -2.91702     12.25632     16.96789        -0.002978      0.007344     -0.002834
      2.26665      1.11466      2.32600        -0.004761      0.007684      0.000159
      0.29525     10.02051     16.97012         0.005165     -0.006679     -0.001251
      4.84444     -4.10397      7.51424        -0.001913     -0.001518     -0.006113
     -2.27841     15.24986     11.79011         0.003064      0.000328      0.005761
     -0.31792      3.00495      9.44332        -0.003116     -0.007275      0.007856
      2.88054      8.14245      9.84693         0.004161      0.004827     -0.005877
     10.63570      4.11534      7.50717         0.005429      0.001761     -0.006402
      7.41196      7.02855     11.78389        -0.004477     -0.003304      0.005746
      8.06408     -2.97444      9.46140         0.003030      0.004452      0.003521
      9.98786     14.12014      9.84341        -0.001838     -0.003846     -0.004156
     13.22242     -1.12247      2.33095         0.002788     -0.006608      0.001485
      4.82593     12.25632     16.96811        -0.002831      0.007369     -0.002936
     10.00964      1.11460      2.32622        -0.004553      0.007930     -0.000183
      8.03822     10.02052     16.97034         0.004757     -0.006869     -0.001312
     12.58740     -4.10399      7.51446        -0.002494     -0.001029     -0.005880
      5.46454     15.24985     11.79032         0.003368      0.000306      0.005576
      7.42501      3.00494      9.44350        -0.003977     -0.007421      0.007158
     10.62346      8.14242      9.84717         0.004004      0.004920     -0.006002
      4.52381      2.65180      7.58752         0.006966      0.002648     -0.002170
     -1.96081      8.49303     11.70231        -0.005282     -0.004784      0.002207
      0.61960     13.46362     11.16063        -0.004750     -0.003477     -0.005826
      1.94739     -2.31662      8.14532         0.000780      0.004013      0.001710
     -0.63474     -0.31682      3.55797         0.003456     -0.003891      0.003294
      3.19804     11.45060     15.73946        -0.002579      0.005398     -0.003269
      0.63989      0.31026      3.55660        -0.005251      0.005544     -0.002991
      1.92322     10.82375     15.73979         0.006740     -0.004213      0.004020
     -0.65398     13.77912     11.70518         0.004104      0.000081      0.002177
      3.22089     -2.63256      7.60102        -0.004474     -0.003230     -0.006581
      5.79880      2.34036      8.13100        -0.000090     -0.004699      0.005146
     -3.23569      8.80551     11.15921         0.003983      0.004748     -0.002854
      3.86990      3.85181      7.90533        -0.000288      0.007680     -0.006857
     -1.30815      7.29242     11.38539         0.001735     -0.006716      0.007379
      1.29668     -3.18904      9.03060        -0.001838     -0.002018      0.010326
      1.26987     14.33543     10.27439        -0.004494     -0.001897     -0.007895
      6.45632     -0.64506      2.36001         0.000407     -0.008239     -0.003418
     -3.89423     11.77969     16.93780         0.000894      0.009280     -0.002338
      1.28955      0.63781      2.35716        -0.000118      0.008808     -0.001887
      1.27223     10.49767     16.93926         0.002021     -0.010374      0.001010
     -1.30287     14.98248     11.39016        -0.002075      0.006987      0.005943
      3.86931     -3.83643      7.91493        -0.002828     -0.005975     -0.005888
     -1.29594      3.21468      9.01615        -0.000451     -0.005346      0.005551
      3.85801      7.93123     10.27475        -0.000432      0.003885     -0.008702
      4.51755      4.70657      8.77768         0.007129      0.003938     -0.003591
     -1.95726      6.43753     10.51454        -0.006920     -0.006089      0.002062
      1.94539     -4.37120      9.33546         0.004880      0.001533      0.004300
      0.61963     15.51599      9.96706        -0.005784      0.000080     -0.004538
      7.10582     -0.31970      1.18387         0.005111     -0.003232     -0.001728
     -4.54543     11.45655     18.11341        -0.005824      0.002434      0.003698
      0.63657      0.31409      1.18260        -0.006869      0.004960     -0.006052
      1.92369     10.82302     18.11441         0.008539     -0.005179      0.001526
     -0.65187     15.83611     10.51912         0.005652      0.003762      0.001731
      3.21684     -4.69142      8.78345        -0.003749     -0.004557     -0.002706
     -1.95117      4.39168      9.32622        -0.005510      0.001111      0.004331
      4.51155      6.75281      9.96601         0.006922     -0.001480     -0.004513
     12.26681      2.65175      7.58785         0.006363      0.003272     -0.002477
      5.78216      8.49303     11.70253        -0.004753     -0.005008      0.002227
      8.36256     13.46362     11.16085        -0.004959     -0.003575     -0.005636
      9.69033     -2.31654      8.14566         0.003306      0.004548     -0.000135
      7.10816     -0.31661      3.55819         0.003153     -0.005751      0.002293
     10.94100     11.45060     15.73967        -0.001822      0.005583     -0.002268
      8.38278      0.31046      3.55681        -0.004456      0.004081     -0.002587
      9.66619     10.82375     15.74000         0.006405     -0.004294      0.004166
      7.08897     13.77912     11.70539         0.004314     -0.000156      0.002441
     10.96387     -2.63250      7.60139        -0.003334     -0.004245     -0.007150
     13.54184      2.34026      8.13134        -0.003870     -0.003706      0.003313
      4.50729      8.80552     11.15943         0.003824      0.004014     -0.003275
     11.61289      3.85178      7.90557        -0.000273      0.007705     -0.007095
      6.43483      7.29241     11.38561         0.001227     -0.006038      0.007504
      9.03963     -3.18903      9.03089        -0.001298     -0.001057      0.009450
      9.01282     14.33542     10.27461        -0.004371     -0.001359     -0.008055
     14.19930     -0.64515      2.36020         0.000790     -0.008270     -0.002882
      3.84873     11.77968     16.93800         0.000853      0.009381     -0.001422
      9.03249      0.63787      2.35733        -0.000505      0.008969      0.000022
      9.01519     10.49767     16.93947         0.002705     -0.010050      0.000888
      6.44009     14.98248     11.39036        -0.002752      0.006823      0.006535
     11.61228     -3.83640      7.91520        -0.002423     -0.006520     -0.005622
      6.44698      3.21468      9.01628         0.000556     -0.004643      0.006581
     11.60094      7.93122     10.27496        -0.000135      0.003889     -0.008317
     12.26052      4.70658      8.77788         0.007918      0.003444     -0.002719
      5.78571      6.43752     10.51477        -0.006698     -0.006530      0.001814
      9.68835     -4.37119      9.33570         0.005441      0.001125      0.004134
      8.36258     15.51598      9.96728        -0.005589      0.000273     -0.004914
     14.84879     -0.31973      1.18407         0.005392     -0.003570     -0.001266
      3.19753     11.45655     18.11362        -0.006103      0.002237      0.003100
      8.37951      0.31412      1.18279        -0.006781      0.005272     -0.005607
      9.66665     10.82302     18.11462         0.008218     -0.005255      0.001547
      7.09109     15.83611     10.51933         0.005192      0.003917      0.001821
     10.95980     -4.69143      8.78367        -0.004144     -0.004009     -0.002189
      5.79178      4.39167      9.32642        -0.005263      0.001371      0.004402
     12.25449      6.75281      9.96622         0.007237     -0.001891     -0.004685
      5.16562      0.71826      6.83122        -0.004123      0.004444      0.006520
     -2.59991     10.42695     12.45890        -0.000324     -0.006158     -0.003007
      2.58412     -0.69860      6.84217         0.002645     -0.005812      0.004336
     -0.01868     11.84285     12.45949         0.000726      0.007097     -0.001763
      0.00354      0.00014      5.61087        -0.002487      0.001406     -0.007117
      2.56220     11.13360     13.68600        -0.001178      0.002813      0.006422
      4.17287      1.60359      6.77306        -0.002379      0.003550     -0.002303
     -1.60822      9.54065     12.51639        -0.000515     -0.003970      0.003111
      0.97238     12.23508     11.66184        -0.000358      0.001202     -0.005463
      1.59363     -1.08927      7.64144        -0.001023      0.000362      0.003442
      6.75515     -0.49496      4.87303        -0.002095     -0.003414     -0.001905
     -4.19025     11.62860     14.42482        -0.001015      0.004292      0.002480
      0.99415      0.49250      4.87034         0.000031      0.005550     -0.001868
      1.57049     10.64124     14.42543         0.000255     -0.003119      0.000728
      3.57472     -1.58619      6.78553         0.000433     -0.005774     -0.002622
     -1.00879     12.73102     12.51825        -0.000047      0.003495      0.002216
     -1.58772      1.11295      7.62903         0.001146     -0.000271      0.005558
      4.15239     10.03320     11.66161         0.000937     -0.000931     -0.005120
     12.90849      0.71827      6.83143        -0.001437      0.003969      0.006748
      5.14305     10.42695     12.45911        -0.000002     -0.005809     -0.002724
     10.32721     -0.69862      6.84236         0.000720     -0.005954      0.005283
      7.72428     11.84285     12.45971         0.000960      0.007600     -0.002005
      7.74652     -0.00007      5.61108         0.000500      0.001064     -0.006608
     10.30517     11.13361     13.68622        -0.000823      0.002623      0.006098
     11.91578      1.60362      6.77331         0.000068      0.003614     -0.001309
      6.13475      9.54066     12.51660        -0.000780     -0.004129      0.003258
      8.71536     12.23509     11.66206        -0.001522      0.001052     -0.004860
      9.33664     -1.08920      7.64164        -0.001693     -0.002004      0.004220
     14.49803     -0.49479      4.87327        -0.000840     -0.004633     -0.002003
      3.55269     11.62859     14.42503        -0.000554      0.004392      0.002469
      8.73720      0.49229      4.87058        -0.000780      0.007366     -0.002221
      9.31346     10.64125     14.42564         0.000050     -0.003193      0.000936
     11.31780     -1.58622      6.78582        -0.002523     -0.005480     -0.002420
      6.73416     12.73102     12.51847         0.000277      0.003630      0.001855
      6.15526      1.11301      7.62924        -0.000380     -0.001026      0.005301
     11.89534     10.03319     11.66183         0.001406     -0.000774     -0.005016
     -1.28862     -1.83921      7.50426         0.000211      0.003281     -0.000971
      3.85287     12.98455     11.79927         0.001012     -0.001308      0.003139
      3.87344     -0.00230      4.29134        -0.000308      0.000776      0.006939
     -1.31023     11.13369     15.00446        -0.000757      0.001657     -0.002665
      1.29093      1.86202      7.48802        -0.000749     -0.003991      0.000108
      1.27222      9.28371     11.79971         0.000416      0.005301      0.003150
      6.45427     -1.83943      7.50461         0.000119      0.003383     -0.001079
     11.59588     12.98454     11.79948         0.000800     -0.001216      0.003078
     11.61641     -0.00231      4.29147        -0.000226      0.000797      0.005977
      6.43270     11.13365     15.00468        -0.000614      0.001718     -0.002682
      9.03390      1.86177      7.48812        -0.001402     -0.004197      0.000080
      9.01518      9.28372     11.79994         0.000440      0.005269      0.003108
     -1.31503      5.25876     10.19195        -0.011638     -0.007300      0.009207
      3.87416      5.88444      9.10216         0.012758      0.006071     -0.010300
      1.30519     -5.23862     10.19808         0.010508      0.007076      0.010875
      1.25725     16.38076      9.09994        -0.009466     -0.003984     -0.006017
      3.86934     21.62571      0.00152         0.012329     -0.011499      0.001089
     -1.31030    -10.48635     19.29561        -0.011489      0.011203     -0.001588
      6.42793      5.25874     10.19216        -0.011919     -0.007061      0.009318
     11.61711      5.88443      9.10237         0.013041      0.006252     -0.010272
      9.04814     -5.23862     10.19829         0.010651      0.006440      0.011071
      9.00019     16.38074      9.10014        -0.009366     -0.004289     -0.006023
     11.61228     21.62573      0.00173         0.012679     -0.011358      0.000652
      6.43265    -10.48634     19.29581        -0.011298      0.011103     -0.001356
 -----------------------------------------------------------------------------------
    total drift:                                0.001342     -0.001851      0.001424


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1229.28190268 eV

  energy  without entropy=    -1229.28190268  energy(sigma->0) =    -1229.28190268
 


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


    POTLOK:  cpu time    1.1126: real time    1.1134


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


 stress matrix after NEB project (eV)
     -0.48096      0.04329      0.03710
      0.04329     -0.07531      0.00536
      0.03710      0.00536     -0.06796
  FORCES: max atom, RMS     0.017739    0.008190
  FORCE total and by dimension    0.106153    0.013041
  Stress total and by dimension    0.498172    0.480965
 writing wavefunctions
     LOOP+:  cpu time  298.9509: real time  299.5905
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.385   0.541   7.342   8.268
  2        0.385   0.541   7.342   8.268
  3        0.386   0.541   7.342   8.269
  4        0.386   0.541   7.342   8.269
  5        0.385   0.541   7.342   8.268
  6        0.386   0.541   7.342   8.269
  7        0.385   0.541   7.342   8.269
  8        0.385   0.541   7.342   8.268
  9        0.386   0.541   7.342   8.269
 10        0.386   0.541   7.342   8.269
 11        0.385   0.541   7.342   8.268
 12        0.386   0.541   7.342   8.269
 13        0.634   0.048   0.000   0.682
 14        0.634   0.048   0.000   0.682
 15        0.634   0.048   0.000   0.681
 16        0.634   0.048   0.000   0.682
 17        0.634   0.048   0.000   0.682
 18        0.634   0.048   0.000   0.682
 19        0.634   0.048   0.000   0.681
 20        0.634   0.048   0.000   0.681
 21        0.634   0.048   0.000   0.682
 22        0.634   0.048   0.000   0.681
 23        0.634   0.048   0.000   0.682
 24        0.634   0.048   0.000   0.681
 25        0.634   0.048   0.000   0.682
 26        0.634   0.048   0.000   0.682
 27        0.634   0.048   0.000   0.681
 28        0.634   0.048   0.000   0.682
 29        0.634   0.048   0.000   0.682
 30        0.634   0.048   0.000   0.682
 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   0.682
 34        0.634   0.048   0.000   0.681
 35        0.634   0.048   0.000   0.681
 36        0.634   0.048   0.000   0.681
 37        0.864   1.794   0.000   2.659
 38        0.864   1.795   0.000   2.659
 39        0.864   1.795   0.000   2.659
 40        0.864   1.795   0.000   2.659
 41        0.864   1.795   0.000   2.659
 42        0.864   1.795   0.000   2.659
 43        0.864   1.795   0.000   2.659
 44        0.864   1.794   0.000   2.658
 45        0.864   1.794   0.000   2.659
 46        0.864   1.795   0.000   2.659
 47        0.864   1.795   0.000   2.659
 48        0.864   1.794   0.000   2.659
 49        0.863   1.800   0.000   2.662
 50        0.863   1.800   0.000   2.663
 51        0.863   1.800   0.000   2.662
 52        0.863   1.800   0.000   2.662
 53        0.863   1.800   0.000   2.662
 54        0.863   1.800   0.000   2.663
 55        0.863   1.800   0.000   2.663
 56        0.863   1.800   0.000   2.662
 57        0.863   1.800   0.000   2.662
 58        0.863   1.800   0.000   2.662
 59        0.863   1.800   0.000   2.663
 60        0.863   1.800   0.000   2.662
 61        0.851   1.741   0.000   2.592
 62        0.851   1.741   0.000   2.592
 63        0.851   1.741   0.000   2.592
 64        0.851   1.741   0.000   2.592
 65        0.851   1.741   0.000   2.592
 66        0.851   1.741   0.000   2.592
 67        0.851   1.741   0.000   2.592
 68        0.851   1.741   0.000   2.592
 69        0.851   1.741   0.000   2.592
 70        0.851   1.741   0.000   2.592
 71        0.851   1.741   0.000   2.592
 72        0.851   1.741   0.000   2.592
 73        0.864   1.794   0.000   2.659
 74        0.864   1.795   0.000   2.659
 75        0.864   1.795   0.000   2.659
 76        0.864   1.794   0.000   2.659
 77        0.864   1.795   0.000   2.659
 78        0.864   1.795   0.000   2.659
 79        0.864   1.795   0.000   2.659
 80        0.864   1.794   0.000   2.658
 81        0.864   1.794   0.000   2.659
 82        0.864   1.795   0.000   2.659
 83        0.864   1.794   0.000   2.659
 84        0.864   1.794   0.000   2.659
 85        0.863   1.800   0.000   2.662
 86        0.863   1.800   0.000   2.663
 87        0.863   1.800   0.000   2.662
 88        0.863   1.800   0.000   2.662
 89        0.863   1.800   0.000   2.662
 90        0.863   1.800   0.000   2.663
 91        0.863   1.800   0.000   2.663
 92        0.863   1.800   0.000   2.662
 93        0.863   1.800   0.000   2.662
 94        0.863   1.800   0.000   2.662
 95        0.863   1.800   0.000   2.663
 96        0.863   1.800   0.000   2.662
 97        0.851   1.741   0.000   2.592
 98        0.851   1.741   0.000   2.592
 99        0.851   1.741   0.000   2.592
100        0.851   1.741   0.000   2.592
101        0.851   1.741   0.000   2.592
102        0.851   1.741   0.000   2.592
103        0.851   1.741   0.000   2.592
104        0.851   1.741   0.000   2.592
105        0.851   1.741   0.000   2.592
106        0.851   1.741   0.000   2.592
107        0.851   1.741   0.000   2.592
108        0.851   1.741   0.000   2.592
109        1.258   2.579   0.000   3.838
110        1.258   2.579   0.000   3.838
111        1.258   2.579   0.000   3.838
112        1.258   2.579   0.000   3.838
113        1.258   2.579   0.000   3.838
114        1.258   2.579   0.000   3.837
115        1.240   2.625   0.000   3.864
116        1.240   2.625   0.000   3.865
117        1.240   2.625   0.000   3.865
118        1.240   2.625   0.000   3.864
119        1.240   2.625   0.000   3.865
120        1.240   2.625   0.000   3.865
121        1.240   2.625   0.000   3.865
122        1.240   2.625   0.000   3.865
123        1.240   2.625   0.000   3.865
124        1.240   2.625   0.000   3.864
125        1.240   2.625   0.000   3.865
126        1.240   2.625   0.000   3.865
127        1.258   2.579   0.000   3.837
128        1.258   2.579   0.000   3.838
129        1.258   2.579   0.000   3.838
130        1.258   2.579   0.000   3.838
131        1.258   2.579   0.000   3.838
132        1.258   2.579   0.000   3.837
133        1.240   2.625   0.000   3.865
134        1.240   2.625   0.000   3.865
135        1.240   2.625   0.000   3.865
136        1.240   2.625   0.000   3.864
137        1.240   2.625   0.000   3.865
138        1.240   2.625   0.000   3.865
139        1.240   2.625   0.000   3.865
140        1.240   2.625   0.000   3.865
141        1.240   2.625   0.000   3.865
142        1.240   2.625   0.000   3.864
143        1.240   2.625   0.000   3.865
144        1.240   2.625   0.000   3.865
145        1.599   3.512   0.000   5.111
146        1.599   3.512   0.000   5.111
147        1.599   3.512   0.000   5.111
148        1.599   3.512   0.000   5.111
149        1.599   3.512   0.000   5.111
150        1.599   3.512   0.000   5.111
151        1.599   3.512   0.000   5.111
152        1.599   3.512   0.000   5.111
153        1.599   3.512   0.000   5.111
154        1.599   3.512   0.000   5.111
155        1.599   3.512   0.000   5.111
156        1.599   3.512   0.000   5.111
157        1.560   3.585   0.000   5.145
158        1.560   3.585   0.000   5.145
159        1.560   3.585   0.000   5.145
160        1.560   3.585   0.000   5.145
161        1.560   3.585   0.000   5.145
162        1.560   3.585   0.000   5.145
163        1.560   3.585   0.000   5.145
164        1.560   3.585   0.000   5.145
165        1.560   3.585   0.000   5.145
166        1.560   3.585   0.000   5.145
167        1.560   3.585   0.000   5.145
168        1.560   3.585   0.000   5.145
------------------------------------------------
tot      164.455 314.800  88.107 567.362
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.027   0.909   0.946
  2        0.010   0.027   0.909   0.946
  3       -0.010  -0.027  -0.909  -0.946
  4       -0.010  -0.027  -0.909  -0.946
  5        0.010   0.027   0.909   0.946
  6        0.010   0.027   0.909   0.946
  7       -0.010  -0.027  -0.909  -0.946
  8       -0.010  -0.027  -0.909  -0.946
  9        0.010   0.027   0.909   0.946
 10        0.010   0.027   0.909   0.946
 11       -0.010  -0.027  -0.909  -0.946
 12       -0.010  -0.027  -0.909  -0.946
 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        0.001   0.001   0.000   0.001
 38        0.001   0.001   0.000   0.001
 39       -0.001  -0.001   0.000  -0.001
 40       -0.001  -0.001   0.000  -0.001
 41        0.001   0.001   0.000   0.001
 42        0.001   0.001   0.000   0.001
 43        0.001   0.001   0.000   0.001
 44        0.001   0.001   0.000   0.001
 45       -0.001  -0.000   0.000  -0.001
 46       -0.001  -0.001   0.000  -0.001
 47        0.001   0.001   0.000   0.001
 48        0.001   0.001   0.000   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   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  -0.001   0.000  -0.001
 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  -0.001   0.000  -0.001
 68        0.000  -0.001   0.000  -0.001
 69       -0.000   0.001   0.000   0.001
 70       -0.000   0.001   0.000   0.001
 71       -0.000   0.001   0.000   0.001
 72       -0.000   0.001   0.000   0.001
 73       -0.001  -0.001   0.000  -0.001
 74       -0.001  -0.001   0.000  -0.001
 75        0.001   0.001   0.000   0.001
 76        0.001   0.001   0.000   0.001
 77       -0.001  -0.001   0.000  -0.001
 78       -0.001  -0.001   0.000  -0.001
 79       -0.001  -0.001   0.000  -0.001
 80       -0.001  -0.001   0.000  -0.001
 81        0.001   0.000   0.000   0.001
 82        0.001   0.001   0.000   0.001
 83       -0.001  -0.001   0.000  -0.001
 84       -0.001  -0.001   0.000  -0.001
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000   0.001   0.000   0.001
 98       -0.000   0.001   0.000   0.001
 99        0.000  -0.001   0.000  -0.001
100        0.000  -0.001   0.000  -0.001
101        0.000  -0.001   0.000  -0.001
102        0.000  -0.001   0.000  -0.001
103       -0.000   0.001   0.000   0.001
104       -0.000   0.001   0.000   0.001
105        0.000  -0.001   0.000  -0.001
106        0.000  -0.001   0.000  -0.001
107        0.000  -0.001   0.000  -0.001
108        0.000  -0.001   0.000  -0.001
109        0.022   0.056   0.000   0.077
110        0.022   0.056   0.000   0.077
111       -0.022  -0.055   0.000  -0.077
112       -0.022  -0.055   0.000  -0.077
113        0.022   0.056   0.000   0.077
114        0.022   0.056   0.000   0.077
115        0.002   0.004   0.000   0.006
116        0.002   0.004   0.000   0.006
117       -0.002  -0.004   0.000  -0.006
118       -0.002  -0.004   0.000  -0.006
119       -0.002  -0.004   0.000  -0.006
120       -0.002  -0.004   0.000  -0.006
121        0.002   0.004   0.000   0.006
122        0.002   0.004   0.000   0.006
123       -0.002  -0.004   0.000  -0.006
124       -0.002  -0.004   0.000  -0.006
125       -0.002  -0.004   0.000  -0.006
126       -0.002  -0.004   0.000  -0.006
127       -0.022  -0.056   0.000  -0.077
128       -0.022  -0.056   0.000  -0.077
129        0.022   0.055   0.000   0.077
130        0.022   0.055   0.000   0.077
131       -0.022  -0.056   0.000  -0.077
132       -0.022  -0.056   0.000  -0.077
133       -0.002  -0.004   0.000  -0.006
134       -0.002  -0.004   0.000  -0.006
135        0.002   0.004   0.000   0.006
136        0.002   0.004   0.000   0.006
137        0.002   0.004   0.000   0.006
138        0.002   0.004   0.000   0.006
139       -0.002  -0.004   0.000  -0.006
140       -0.002  -0.004   0.000  -0.006
141        0.002   0.004   0.000   0.006
142        0.002   0.004   0.000   0.006
143        0.002   0.004   0.000   0.006
144        0.002   0.004   0.000   0.006
145        0.000   0.000   0.000   0.000
146       -0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000  -0.000   0.000  -0.000
153       -0.000  -0.000   0.000  -0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157       -0.000  -0.000   0.000  -0.000
158       -0.000  -0.000   0.000  -0.000
159       -0.000   0.001   0.000   0.001
160       -0.000   0.001   0.000   0.001
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163        0.000   0.000   0.000   0.000
164        0.000   0.000   0.000   0.000
165        0.000  -0.001   0.000  -0.001
166        0.000  -0.001   0.000  -0.001
167        0.000   0.000   0.000   0.000
168        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000  -0.000  -0.000
 

 total amount of memory used by VASP on root node   359078. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      79178. 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):      473.206
                            User time (sec):      467.138
                          System time (sec):        6.068
                         Elapsed time (sec):      476.610
  
                   Maximum memory used (kb):      614172.
                   Average memory used (kb):           0.
  
                          Minor page faults:       137646
                          Major page faults:            8
                 Voluntary context switches:         7254
