 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  03:55:08
 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 Mg 13Apr2007                  
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   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     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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 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 Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Ni 02Aug2007                  :
 energy of atom  2       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (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: Mg Ni  H  C  N  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: Mg Ni  H  C  N  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.137  0.004- 232 2.11 220 2.11 229 2.11 224 2.11   9 3.64
   2  0.000  0.863  0.004- 225 2.11 221 2.11 228 2.11 233 2.11   9 3.64
   3  0.500  0.500  0.867- 213 2.09 211 2.09 215 2.09 217 2.09   6 3.50   7 3.51
   4  0.364  1.000  0.498- 219 2.11 226 2.11 230 2.11 223 2.12
   5  0.636  0.000  0.498- 222 2.11 231 2.11 227 2.11 218 2.12
   6  0.377  0.500  0.001- 257 2.10 245 2.10 252 2.11 248 2.11   3 3.50
   7  0.624  0.500  0.000- 249 2.10 253 2.10 244 2.11 256 2.11   3 3.51
   8  0.000  1.000  0.138- 234 2.13 236 2.13 239 2.13 240 2.13
   9  0.000  1.000  0.873- 241 2.08 238 2.08 237 2.09 235 2.09   2 3.64   1 3.64
  10  0.500  0.136  0.502- 242 2.11 250 2.11 254 2.11 246 2.11
  11  0.500  0.864  0.502- 247 2.10 255 2.11 251 2.11 243 2.11
  12  0.501  0.500  0.144- 258 1.89 216 1.91 210 1.91 214 1.91 212 1.91
  13  0.763  0.111  0.264- 113 1.09
  14  0.231  0.893  0.734- 114 1.09
  15  0.237  0.889  0.264- 115 1.09
  16  0.769  0.107  0.734- 116 1.09
  17  0.232  0.107  0.734- 117 1.09
  18  0.763  0.889  0.264- 118 1.09
  19  0.237  0.111  0.264- 119 1.09
  20  0.769  0.893  0.734- 120 1.09
  21  0.599  0.266  0.262- 121 1.09
  22  0.389  0.732  0.731- 122 1.09
  23  0.758  0.268  0.105- 123 1.09
  24  0.233  0.733  0.890- 124 1.09
  25  0.401  0.734  0.263- 125 1.09
  26  0.611  0.268  0.731- 126 1.09
  27  0.243  0.268  0.105- 127 1.09
  28  0.767  0.733  0.890- 128 1.09
  29  0.389  0.268  0.731- 129 1.09
  30  0.599  0.734  0.262- 130 1.09
  31  0.243  0.732  0.105- 131 1.09
  32  0.767  0.267  0.890- 132 1.09
  33  0.401  0.266  0.263- 133 1.09
  34  0.611  0.732  0.731- 134 1.09
  35  0.233  0.267  0.890- 135 1.09
  36  0.758  0.732  0.105- 136 1.09
  37  0.567  0.381  0.231- 161 1.08
  38  0.444  0.639  0.787- 162 1.09
  39  0.435  0.620  0.232- 163 1.08
  40  0.556  0.360  0.787- 164 1.09
  41  0.435  0.379  0.232- 165 1.08
  42  0.555  0.640  0.788- 166 1.09
  43  0.567  0.619  0.231- 167 1.08
  44  0.445  0.360  0.788- 168 1.09
  45  0.710  0.056  0.355- 169 1.09
  46  0.276  0.939  0.634- 170 1.09
  47  0.857  0.215  0.056- 171 1.09
  48  0.138  0.777  0.939- 172 1.09
  49  0.724  0.061  0.634- 173 1.09
  50  0.290  0.944  0.355- 174 1.09
  51  0.139  0.223  0.940- 175 1.09
  52  0.857  0.784  0.056- 176 1.09
  53  0.288  0.057  0.355- 177 1.09
  54  0.722  0.940  0.635- 178 1.09
  55  0.144  0.785  0.056- 179 1.09
  56  0.862  0.223  0.939- 180 1.09
  57  0.277  0.060  0.635- 181 1.09
  58  0.712  0.943  0.355- 182 1.09
  59  0.143  0.216  0.056- 183 1.09
  60  0.861  0.777  0.940- 184 1.09
  61  0.858  0.061  0.218- 185 1.09
  62  0.139  0.946  0.792- 186 1.08
  63  0.143  0.939  0.218- 187 1.09
  64  0.861  0.054  0.792- 188 1.08
  65  0.138  0.055  0.791- 189 1.08
  66  0.857  0.940  0.218- 190 1.09
  67  0.143  0.061  0.218- 191 1.09
  68  0.862  0.946  0.791- 192 1.08
  69  0.559  0.223  0.365- 193 1.09
  70  0.444  0.787  0.643- 194 1.09
  71  0.681  0.345  0.041- 195 1.08
  72  0.278  0.636  0.937- 196 1.09
  73  0.556  0.213  0.643- 197 1.09
  74  0.441  0.777  0.366- 198 1.09
  75  0.320  0.347  0.042- 199 1.08
  76  0.723  0.636  0.936- 200 1.09
  77  0.443  0.214  0.643- 201 1.09
  78  0.557  0.778  0.365- 202 1.09
  79  0.320  0.653  0.042- 203 1.08
  80  0.723  0.364  0.937- 204 1.09
  81  0.442  0.222  0.365- 205 1.09
  82  0.557  0.786  0.642- 206 1.09
  83  0.681  0.655  0.041- 207 1.08
  84  0.277  0.364  0.937- 208 1.09
  85  0.415  0.501  0.306- 209 1.10
  86  0.331  0.460  0.313- 209 1.10
  87  0.340  0.552  0.331- 209 1.10
  88  0.377  0.488  0.389- 209 1.10
  89  0.675  0.274  0.180- 121 1.40 123 1.41 137 1.47
  90  0.315  0.725  0.814- 124 1.40 122 1.40 138 1.46
  91  0.326  0.725  0.181- 125 1.40 131 1.41 139 1.47
  92  0.685  0.275  0.814- 132 1.40 126 1.40 140 1.46
  93  0.326  0.275  0.181- 133 1.40 127 1.41 141 1.47
  94  0.685  0.725  0.814- 128 1.40 134 1.40 142 1.46
  95  0.315  0.275  0.814- 135 1.40 129 1.40 144 1.46
  96  0.675  0.726  0.180- 130 1.40 136 1.41 143 1.47
  97  0.678  0.185  0.271- 113 1.40 121 1.40 145 1.46
  98  0.314  0.816  0.725- 114 1.40 122 1.40 146 1.47
  99  0.767  0.185  0.181- 113 1.40 123 1.41 147 1.47
 100  0.225  0.816  0.816- 124 1.40 114 1.40 148 1.46
 101  0.322  0.815  0.272- 115 1.40 125 1.40 150 1.46
 102  0.686  0.184  0.725- 126 1.40 116 1.40 149 1.46
 103  0.225  0.184  0.816- 135 1.40 117 1.40 151 1.46
 104  0.767  0.815  0.181- 118 1.40 136 1.41 152 1.47
 105  0.322  0.185  0.272- 119 1.40 133 1.40 153 1.46
 106  0.686  0.816  0.725- 120 1.40 134 1.40 154 1.46
 107  0.233  0.815  0.181- 115 1.40 131 1.41 155 1.47
 108  0.775  0.184  0.816- 132 1.40 116 1.40 156 1.46
 109  0.314  0.184  0.725- 117 1.40 129 1.40 157 1.47
 110  0.678  0.815  0.271- 118 1.40 130 1.40 158 1.46
 111  0.233  0.185  0.181- 119 1.40 127 1.41 159 1.47
 112  0.775  0.816  0.816- 128 1.40 120 1.40 160 1.46
 113  0.738  0.156  0.241-  13 1.09  97 1.40  99 1.40
 114  0.254  0.846  0.756-  14 1.09 100 1.40  98 1.40
 115  0.262  0.843  0.241-  15 1.09 101 1.40 107 1.40
 116  0.746  0.154  0.756-  16 1.09 108 1.40 102 1.40
 117  0.254  0.154  0.756-  17 1.09 103 1.40 109 1.40
 118  0.738  0.843  0.241-  18 1.09 110 1.40 104 1.40
 119  0.262  0.157  0.241-  19 1.09 105 1.40 111 1.40
 120  0.746  0.846  0.756-  20 1.09 112 1.40 106 1.40
 121  0.647  0.244  0.240-  21 1.09  97 1.40  89 1.40
 122  0.343  0.755  0.755-  22 1.09  90 1.40  98 1.40
 123  0.735  0.244  0.151-  23 1.09  89 1.41  99 1.41
 124  0.255  0.756  0.844-  24 1.09  90 1.40 100 1.40
 125  0.353  0.756  0.241-  25 1.09 101 1.40  91 1.40
 126  0.657  0.244  0.755-  26 1.09  92 1.40 102 1.40
 127  0.265  0.245  0.152-  27 1.09  93 1.41 111 1.41
 128  0.745  0.756  0.844-  28 1.09  94 1.40 112 1.40
 129  0.343  0.245  0.755-  29 1.09  95 1.40 109 1.40
 130  0.647  0.756  0.240-  30 1.09 110 1.40  96 1.40
 131  0.265  0.755  0.152-  31 1.09  91 1.41 107 1.41
 132  0.745  0.244  0.844-  32 1.09  92 1.40 108 1.40
 133  0.353  0.244  0.241-  33 1.09 105 1.40  93 1.40
 134  0.657  0.756  0.755-  34 1.09  94 1.40 106 1.40
 135  0.255  0.244  0.844-  35 1.09  95 1.40 103 1.40
 136  0.735  0.756  0.151-  36 1.09  96 1.41 104 1.41
 137  0.640  0.336  0.150- 195 1.40 161 1.41  89 1.47
 138  0.347  0.664  0.847- 162 1.40 196 1.41  90 1.46
 139  0.361  0.664  0.151- 203 1.40 163 1.41  91 1.47
 140  0.653  0.336  0.847- 164 1.40 204 1.41  92 1.46
 141  0.361  0.336  0.151- 199 1.40 165 1.41  93 1.47
 142  0.653  0.664  0.847- 166 1.40 200 1.41  94 1.46
 143  0.640  0.664  0.150- 207 1.40 167 1.41  96 1.47
 144  0.347  0.336  0.847- 168 1.40 208 1.41  95 1.46
 145  0.648  0.154  0.333- 193 1.40 169 1.40  97 1.46
 146  0.346  0.848  0.664- 194 1.40 170 1.41  98 1.47
 147  0.830  0.153  0.151- 171 1.40 185 1.41  99 1.47
 148  0.164  0.847  0.850- 186 1.40 172 1.41 100 1.46
 149  0.655  0.151  0.664- 197 1.40 173 1.41 102 1.46
 150  0.352  0.846  0.334- 198 1.40 174 1.40 101 1.46
 151  0.164  0.153  0.850- 189 1.40 175 1.41 103 1.46
 152  0.830  0.847  0.150- 176 1.40 190 1.41 104 1.47
 153  0.352  0.154  0.334- 205 1.40 177 1.40 105 1.46
 154  0.654  0.848  0.664- 206 1.40 178 1.41 106 1.46
 155  0.170  0.847  0.150- 179 1.40 187 1.41 107 1.47
 156  0.836  0.153  0.850- 188 1.40 180 1.41 108 1.46
 157  0.346  0.152  0.664- 201 1.40 181 1.41 109 1.47
 158  0.648  0.846  0.333- 202 1.40 182 1.41 110 1.46
 159  0.170  0.153  0.150- 183 1.40 191 1.41 111 1.47
 160  0.836  0.848  0.850- 192 1.40 184 1.41 112 1.46
 161  0.590  0.380  0.180-  37 1.08 210 1.34 137 1.41
 162  0.409  0.629  0.830-  38 1.09 211 1.35 138 1.40
 163  0.411  0.620  0.181-  39 1.08 212 1.34 139 1.41
 164  0.591  0.371  0.829-  40 1.09 213 1.35 140 1.40
 165  0.411  0.380  0.181-  41 1.08 214 1.34 141 1.41
 166  0.591  0.629  0.830-  42 1.09 215 1.35 142 1.40
 167  0.590  0.620  0.180-  43 1.08 216 1.34 143 1.41
 168  0.409  0.371  0.830-  44 1.09 217 1.35 144 1.40
 169  0.668  0.092  0.368-  45 1.09 218 1.35 145 1.40
 170  0.323  0.907  0.626-  46 1.09 219 1.35 146 1.41
 171  0.867  0.173  0.091-  47 1.09 220 1.35 147 1.40
 172  0.128  0.823  0.909-  48 1.09 221 1.35 148 1.41
 173  0.678  0.093  0.626-  49 1.09 222 1.35 149 1.41
 174  0.331  0.908  0.368-  50 1.09 223 1.35 150 1.40
 175  0.129  0.176  0.909-  51 1.09 224 1.35 151 1.41
 176  0.868  0.827  0.091-  52 1.09 225 1.35 152 1.40
 177  0.331  0.092  0.368-  53 1.09 226 1.35 153 1.40
 178  0.677  0.907  0.626-  54 1.09 227 1.35 154 1.41
 179  0.133  0.827  0.091-  55 1.09 228 1.35 155 1.40
 180  0.872  0.177  0.909-  56 1.09 229 1.35 156 1.41
 181  0.323  0.093  0.626-  57 1.09 230 1.35 157 1.41
 182  0.669  0.908  0.368-  58 1.09 231 1.35 158 1.41
 183  0.133  0.173  0.091-  59 1.09 232 1.35 159 1.40
 184  0.871  0.824  0.909-  60 1.09 233 1.35 160 1.41
 185  0.868  0.094  0.174-  61 1.09 234 1.35 147 1.41
 186  0.128  0.909  0.833-  62 1.08 235 1.35 148 1.40
 187  0.132  0.906  0.174-  63 1.09 236 1.35 155 1.41
 188  0.872  0.091  0.833-  64 1.08 237 1.35 156 1.40
 189  0.128  0.091  0.833-  65 1.08 238 1.35 151 1.40
 190  0.868  0.906  0.174-  66 1.09 239 1.35 152 1.41
 191  0.133  0.094  0.174-  67 1.09 240 1.35 159 1.41
 192  0.872  0.909  0.833-  68 1.08 241 1.35 160 1.40
 193  0.591  0.177  0.373-  69 1.09 242 1.35 145 1.40
 194  0.408  0.829  0.631-  70 1.09 243 1.35 146 1.40
 195  0.649  0.364  0.084-  71 1.08 244 1.36 137 1.40
 196  0.324  0.628  0.906-  72 1.09 245 1.35 138 1.41
 197  0.592  0.171  0.631-  73 1.09 246 1.35 149 1.40
 198  0.409  0.823  0.373-  74 1.09 247 1.35 150 1.40
 199  0.352  0.365  0.085-  75 1.08 248 1.36 141 1.40
 200  0.676  0.627  0.906-  76 1.09 249 1.35 142 1.41
 201  0.408  0.171  0.630-  77 1.09 250 1.35 157 1.40
 202  0.591  0.824  0.373-  78 1.09 251 1.35 158 1.40
 203  0.352  0.635  0.085-  79 1.08 252 1.36 139 1.40
 204  0.676  0.372  0.906-  80 1.09 253 1.35 140 1.41
 205  0.409  0.176  0.373-  81 1.09 254 1.35 153 1.40
 206  0.593  0.829  0.630-  82 1.09 255 1.35 154 1.40
 207  0.649  0.636  0.084-  83 1.08 256 1.36 143 1.40
 208  0.324  0.372  0.906-  84 1.09 257 1.35 144 1.41
 209  0.366  0.500  0.335-  86 1.10  88 1.10  87 1.10  85 1.10
 210  0.572  0.431  0.135- 161 1.34 244 1.36  12 1.91
 211  0.422  0.576  0.874- 162 1.35 245 1.37   3 2.09
 212  0.430  0.570  0.136- 163 1.34 252 1.36  12 1.91
 213  0.579  0.424  0.873- 164 1.35 253 1.37   3 2.09
 214  0.430  0.430  0.136- 165 1.34 248 1.36  12 1.91
 215  0.578  0.576  0.874- 166 1.35 249 1.37   3 2.09
 216  0.572  0.569  0.135- 167 1.34 256 1.36  12 1.91
 217  0.422  0.424  0.875- 168 1.35 257 1.37   3 2.09
 218  0.628  0.080  0.423- 169 1.35 242 1.37   5 2.12
 219  0.367  0.920  0.574- 170 1.35 243 1.37   4 2.11
 220  0.923  0.130  0.081- 171 1.35 234 1.37   1 2.11
 221  0.076  0.867  0.925- 172 1.35 235 1.37   2 2.11
 222  0.634  0.080  0.574- 173 1.35 246 1.37   5 2.11
 223  0.372  0.920  0.423- 174 1.35 247 1.37   4 2.12
 224  0.076  0.132  0.925- 175 1.35 238 1.37   1 2.11
 225  0.923  0.870  0.081- 176 1.35 239 1.37   2 2.11
 226  0.372  0.080  0.423- 177 1.35 254 1.37   4 2.11
 227  0.633  0.920  0.574- 178 1.35 255 1.37   5 2.11
 228  0.077  0.870  0.081- 179 1.35 236 1.37   2 2.11
 229  0.924  0.133  0.925- 180 1.35 237 1.37   1 2.11
 230  0.367  0.080  0.574- 181 1.35 250 1.37   4 2.11
 231  0.629  0.920  0.423- 182 1.35 251 1.37   5 2.11
 232  0.077  0.130  0.081- 183 1.35 240 1.37   1 2.11
 233  0.924  0.868  0.925- 184 1.35 241 1.37   2 2.11
 234  0.923  0.080  0.133- 185 1.35 220 1.37   8 2.13
 235  0.076  0.921  0.878- 186 1.35 221 1.37   9 2.09
 236  0.077  0.919  0.133- 187 1.35 228 1.37   8 2.13
 237  0.924  0.079  0.878- 188 1.35 229 1.37   9 2.09
 238  0.076  0.079  0.878- 189 1.35 224 1.37   9 2.08
 239  0.923  0.919  0.132- 190 1.35 225 1.37   8 2.13
 240  0.077  0.081  0.132- 191 1.35 232 1.37   8 2.13
 241  0.925  0.921  0.878- 192 1.35 233 1.37   9 2.08
 242  0.579  0.134  0.426- 193 1.35 218 1.37  10 2.11
 243  0.420  0.872  0.576- 194 1.35 219 1.37  11 2.11
 244  0.608  0.422  0.075- 210 1.36 195 1.36   7 2.11
 245  0.369  0.575  0.922- 196 1.35 211 1.37   6 2.10
 246  0.580  0.128  0.576- 197 1.35 222 1.37  10 2.11
 247  0.421  0.866  0.427- 198 1.35 223 1.37  11 2.10
 248  0.393  0.422  0.076- 199 1.36 214 1.36   6 2.11
 249  0.632  0.575  0.921- 200 1.35 215 1.37   7 2.10
 250  0.420  0.129  0.576- 201 1.35 230 1.37  10 2.11
 251  0.579  0.867  0.426- 202 1.35 231 1.37  11 2.11
 252  0.393  0.578  0.076- 203 1.36 212 1.36   6 2.11
 253  0.631  0.425  0.921- 204 1.35 213 1.37   7 2.10
 254  0.421  0.133  0.426- 205 1.35 226 1.37  10 2.11
 255  0.580  0.871  0.576- 206 1.35 227 1.37  11 2.11
 256  0.608  0.578  0.075- 216 1.36 207 1.36   7 2.11
 257  0.369  0.425  0.922- 208 1.35 217 1.37   6 2.10
 258  0.503  0.500  0.241-  12 1.89
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    258
   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=  18906
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  150
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  300
   support grid    NGXF=   288 NGYF=  288 NGZF=  300
   ions per type =              11   1  76 121  48   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.54, 12.58, 12.82 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.08, 25.17, 25.65 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   142 NGY =  141 NGZ =  145
 SYSTEM =  unknown system                          
 POSCAR =  Mg Ni  H  C  N  O                       

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.49 35.37 36.16*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000
 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=  -0.833E-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 =  24.30 58.69  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =   2.00 10.00  1.00  4.00  5.00  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 =     838.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.37       184.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.804460  1.520208  8.805081  0.647155
  Thomas-Fermi vector in A             =   1.912520
 
 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          131
 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 :     7062.46
      direct lattice vectors                 reciprocal lattice vectors
    19.088700000  0.000000000  0.000000000     0.052387014  0.000000366  0.000000183
    -0.000132819 19.024900000  0.000000000     0.000000000  0.052562694 -0.000001101
    -0.000067884  0.000407301 19.447199996     0.000000000  0.000000000  0.051421284

  length of vectors
    19.088700000 19.024900000 19.447200000     0.052387014  0.052562694  0.051421284


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7062.46
      direct lattice vectors                 reciprocal lattice vectors
    19.088700000  0.000000000  0.000000000     0.052387014  0.000000366  0.000000183
    -0.000132819 19.024900000  0.000000000     0.000000000  0.052562694 -0.000001101
    -0.000067884  0.000407301 19.447199996     0.000000000  0.000000000  0.051421284

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00010260  0.13718750  0.00385351
   0.00005683  0.86280393  0.00382420
   0.50008095  0.49999510  0.86730480
   0.36381140  0.99999564  0.49828561
   0.63627140  0.00001457  0.49810410
   0.37679289  0.50003310  0.00084177
   0.62442945  0.49997004  0.00001234
   0.00024633  0.99998442  0.13832171
   0.00004464  0.99999970  0.87334166
   0.50007765  0.13644832  0.50187379
   0.50001617  0.86354491  0.50180489
   0.50103182  0.49998588  0.14402330
   0.76261415  0.11076549  0.26445452
   0.23149290  0.89312432  0.73449288
   0.23731349  0.88899875  0.26428380
   0.76870840  0.10676171  0.73446306
   0.23154296  0.10695462  0.73441472
   0.76270129  0.88917378  0.26438305
   0.23728660  0.11099098  0.26425758
   0.76860281  0.89318424  0.73432988
   0.59891104  0.26584336  0.26210097
   0.38942080  0.73177426  0.73125643
   0.75769344  0.26778102  0.10527120
   0.23340866  0.73318269  0.89039193
   0.40116484  0.73414698  0.26302038
   0.61071551  0.26805146  0.73108057
   0.24322467  0.26832925  0.10539204
   0.76660736  0.73329675  0.89030349
   0.38947573  0.26830165  0.73138961
   0.59902955  0.73403767  0.26225523
   0.24315455  0.73164890  0.10541003
   0.76655906  0.26673714  0.89032817
   0.40113644  0.26586278  0.26310574
   0.61055739  0.73193983  0.73126774
   0.23336245  0.26678602  0.89042536
   0.75759975  0.73219187  0.10521052
   0.56705413  0.38057840  0.23091345
   0.44414226  0.63944143  0.78737350
   0.43490118  0.62048345  0.23159838
   0.55575295  0.36004339  0.78701561
   0.43493513  0.37948245  0.23159632
   0.55539605  0.64024406  0.78759050
   0.56706313  0.61937492  0.23093504
   0.44450441  0.36024416  0.78798542
   0.71020559  0.05578981  0.35455644
   0.27645402  0.93910253  0.63411082
   0.85652833  0.21514527  0.05577461
   0.13840685  0.77676715  0.93925038
   0.72385815  0.06100646  0.63388868
   0.28955976  0.94410617  0.35487885
   0.13878123  0.22253874  0.93972037
   0.85678742  0.78425680  0.05609805
   0.28838222  0.05659768  0.35540386
   0.72239691  0.94004392  0.63464303
   0.14357017  0.78459689  0.05565326
   0.86169898  0.22326937  0.93922673
   0.27736677  0.06030421  0.63453762
   0.71202960  0.94304124  0.35541003
   0.14333624  0.21594580  0.05601423
   0.86129422  0.77743837  0.93965147
   0.85755148  0.06062692  0.21811469
   0.13869092  0.94599380  0.79170729
   0.14284941  0.93908095  0.21805761
   0.86138348  0.05396231  0.79177928
   0.13829129  0.05451686  0.79087375
   0.85731556  0.93968280  0.21759791
   0.14306856  0.06056439  0.21760202
   0.86178625  0.94552444  0.79086964
   0.55850867  0.22335104  0.36546495
   0.44399400  0.78724556  0.64299848
   0.68057535  0.34493497  0.04107327
   0.27756726  0.63636961  0.93735499
   0.55604897  0.21252086  0.64310338
   0.44145688  0.77671741  0.36553437
   0.31959007  0.34665059  0.04237474
   0.72299465  0.63598803  0.93643712
   0.44340537  0.21385281  0.64254494
   0.55730029  0.77819287  0.36467152
   0.31956601  0.65334077  0.04238656
   0.72265958  0.36382365  0.93662070
   0.44241013  0.22208586  0.36498416
   0.55682776  0.78598617  0.64235160
   0.68052983  0.65504120  0.04106144
   0.27718346  0.36387988  0.93715805
   0.41521305  0.50099478  0.30561058
   0.33122383  0.45968349  0.31326361
   0.34034930  0.55177085  0.33065943
   0.37692463  0.48848045  0.38876291
   0.67464200  0.27412846  0.18042083
   0.31476955  0.72497455  0.81429255
   0.32585816  0.72547063  0.18100446
   0.68528563  0.27480346  0.81411463
   0.32588803  0.27450374  0.18102400
   0.68523376  0.72520741  0.81418405
   0.31477795  0.27504840  0.81437379
   0.67463938  0.72582597  0.18044449
   0.67784778  0.18508531  0.27127299
   0.31394320  0.81605919  0.72535378
   0.76733339  0.18487279  0.18075867
   0.22469858  0.81608932  0.81572360
   0.32210610  0.81477639  0.27159025
   0.68620512  0.18375469  0.72526482
   0.22471671  0.18392674  0.81570252
   0.76735977  0.81504693  0.18073604
   0.32211115  0.18519095  0.27160877
   0.68608117  0.81620742  0.72526585
   0.23295512  0.81466533  0.18077307
   0.77539957  0.18380321  0.81569378
   0.31398648  0.18402696  0.72536149
   0.67793337  0.81485051  0.27131258
   0.23295965  0.18534112  0.18078489
   0.77534477  0.81620864  0.81563053
   0.73801030  0.15646137  0.24081719
   0.25442663  0.84565238  0.75640195
   0.26202614  0.84324711  0.24087632
   0.74571981  0.15421116  0.75635721
   0.25446950  0.15440722  0.75636955
   0.73808318  0.84345789  0.24080433
   0.26201822  0.15674889  0.24088146
   0.74561828  0.84576486  0.75629242
   0.64666628  0.24382321  0.24019190
   0.34324451  0.75537861  0.75480121
   0.73511568  0.24417886  0.15133747
   0.25542062  0.75580089  0.84371632
   0.35346864  0.75598305  0.24081822
   0.65685111  0.24440037  0.75464951
   0.26545615  0.24467715  0.15160280
   0.74459170  0.75596384  0.84364947
   0.34327501  0.24468315  0.75487474
   0.64672747  0.75610448  0.24026595
   0.26542408  0.75531216  0.15159663
   0.74460805  0.24405733  0.84365256
   0.35348341  0.24398929  0.24085267
   0.65674936  0.75558676  0.75473384
   0.25541078  0.24419820  0.84375180
   0.73509252  0.75576736  0.15131947
   0.64042364  0.33566847  0.14960868
   0.34663260  0.66389337  0.84725462
   0.36057974  0.66398608  0.15050239
   0.65339557  0.33592845  0.84682216
   0.36060470  0.33598908  0.15050599
   0.65337114  0.66409732  0.84695895
   0.64040864  0.66429621  0.14961897
   0.34662822  0.33610242  0.84740117
   0.64788975  0.15367777  0.33339864
   0.34563474  0.84840705  0.66447509
   0.83011680  0.15276289  0.15051884
   0.16417463  0.84741123  0.84980871
   0.65451944  0.15146778  0.66438562
   0.35198599  0.84632424  0.33364392
   0.16419022  0.15253294  0.84971153
   0.83012687  0.84713553  0.15045148
   0.35193717  0.15354163  0.33364340
   0.65429221  0.84840127  0.66438768
   0.17019717  0.84686010  0.15042731
   0.83593319  0.15255449  0.84982517
   0.34573309  0.15175319  0.66447509
   0.64808788  0.84638417  0.33342898
   0.17019810  0.15318812  0.15041343
   0.83589350  0.84751110  0.84966885
   0.59026664  0.38032456  0.18002540
   0.40862866  0.62884651  0.82970402
   0.41143738  0.61999308  0.18083117
   0.59139939  0.37091035  0.82917232
   0.41146399  0.37997868  0.18083117
   0.59122622  0.62924179  0.82956364
   0.59025992  0.61963777  0.18004083
   0.40879346  0.37099495  0.83011539
   0.66838377  0.09202888  0.36770743
   0.32256010  0.90664997  0.62618372
   0.86742047  0.17250092  0.09132626
   0.12847921  0.82337147  0.90851896
   0.67766715  0.09334688  0.62600066
   0.33147231  0.90794538  0.36796248
   0.12866539  0.17620276  0.90866243
   0.86754971  0.82711987  0.09143219
   0.33080080  0.09227591  0.36819902
   0.67673875  0.90705207  0.62636164
   0.13279459  0.82723078  0.09125221
   0.87162641  0.17664429  0.90852205
   0.32313908  0.09318025  0.62638837
   0.66945237  0.90751910  0.36811212
   0.13268264  0.17309593  0.09140185
   0.87141142  0.82379040  0.90861101
   0.86790951  0.09385275  0.17385125
   0.12842872  0.90944607  0.83333436
   0.13248739  0.90584440  0.17379983
   0.87167008  0.09051194  0.83339710
   0.12824858  0.09073324  0.83282683
   0.86780148  0.90622286  0.17353347
   0.13259280  0.09402937  0.17353347
   0.87184603  0.90930416  0.83281552
   0.59101714  0.17716456  0.37305473
   0.40773300  0.82931281  0.63050825
   0.64901455  0.36406898  0.08352102
   0.32404275  0.62763278  0.90625797
   0.59236383  0.17052827  0.63051030
   0.40894952  0.82289515  0.37319100
   0.35186808  0.36491995  0.08466000
   0.67633337  0.62745145  0.90555916
   0.40754874  0.17135981  0.63030411
   0.59057477  0.82374773  0.37265879
   0.35184691  0.63506013  0.08466257
   0.67614300  0.37246930  0.90556018
   0.40934054  0.17636614  0.37291898
   0.59257167  0.82859533  0.63016218
   0.64898239  0.63591010  0.08352051
   0.32382200  0.37247769  0.90626106
   0.36577552  0.50022884  0.33464303
   0.57241805  0.43055181  0.13488677
   0.42164924  0.57615934  0.87428679
   0.42951091  0.56961533  0.13587252
   0.57854886  0.42387578  0.87347279
   0.42953194  0.43035730  0.13586943
   0.57849858  0.57623452  0.87386976
   0.57239963  0.56941929  0.13489860
   0.42169952  0.42372016  0.87470176
   0.62758802  0.08023893  0.42318894
   0.36669502  0.92028428  0.57370573
   0.92289484  0.12973666  0.08100446
   0.07566770  0.86718213  0.92492647
   0.63352033  0.07971955  0.57353347
   0.37235699  0.91978132  0.42336995
   0.07576683  0.13238931  0.92485191
   0.92297333  0.86989561  0.08097053
   0.37173246  0.08008860  0.42347330
   0.63260679  0.92029742  0.57376332
   0.07737148  0.87008799  0.08097978
   0.92443385  0.13284134  0.92496092
   0.36728481  0.07981626  0.57383325
   0.62856197  0.91978867  0.42338280
   0.07729928  0.13023916  0.08099469
   0.92432162  0.86758634  0.92482260
   0.92317181  0.08045908  0.13267206
   0.07569934  0.92099787  0.87804260
   0.07721747  0.91934654  0.13266743
   0.92439926  0.07899187  0.87811407
   0.07557456  0.07898031  0.87752530
   0.92311688  0.91947217  0.13236044
   0.07726978  0.08068038  0.13240878
   0.92452037  0.92102364  0.87752067
   0.57920952  0.13360839  0.42646551
   0.42005715  0.87195282  0.57643105
   0.60814991  0.42188550  0.07508844
   0.36891611  0.57549550  0.92212606
   0.58007282  0.12795049  0.57638066
   0.42080729  0.86647532  0.42656012
   0.39326886  0.42231176  0.07626959
   0.63156155  0.57524217  0.92133778
   0.42013947  0.12872053  0.57631638
   0.57918528  0.86732001  0.42618320
   0.39325108  0.57767394  0.07626959
   0.63137034  0.42473100  0.92120460
   0.42088548  0.13275793  0.42636626
   0.57991664  0.87121432  0.57618012
   0.60811485  0.57808921  0.07509307
   0.36871285  0.42454543  0.92226593
   0.50338225  0.49997486  0.24118228
 
 position of ions in cartesian coordinates  (Angst):
   0.00194000  2.60998000  0.07494000
   0.00097000 16.41476000  0.07437000
   9.54577000  9.51271000 16.86665000
   6.94452000 19.02502000  9.69026000
  12.14556000  0.00048000  9.68673000
   7.19242000  9.51308000  0.01637000
  11.91948000  9.51188000  0.00024000
   0.00456000 19.02466000  2.68997000
   0.00066000 19.02525000 16.98405000
   9.54578000  2.59612000  9.76004000
   9.54451000 16.42906000  9.75870000
   9.56397000  9.51224000  2.80085000
  14.55728000  2.10741000  5.14290000
   4.41873000 16.99190000 14.28383000
   4.52987000 16.91322000  5.13958000
  14.67358000  2.03143000 14.28325000
   4.41979000  2.03510000 14.28231000
  14.55884000 16.91655000  5.14151000
   4.52946000  2.11170000  5.13907000
  14.67146000 16.99304000 14.28066000
  11.43238000  5.05775000  5.09713000
   7.43339000 13.92223000 14.22089000
  14.46334000  5.09455000  2.04723000
   4.45531000 13.94909000 17.31563000
   7.65760000 13.96718000  5.11501000
  11.65768000  5.09995000 14.21747000
   4.64280000  5.10498000  2.04958000
  14.63338000 13.95126000 17.31391000
   7.43450000  5.10471000 14.22348000
  11.43458000 13.96510000  5.10013000
   4.64140000 13.91959000  2.04993000
  14.63252000  5.07501000 17.31439000
   7.65712000  5.05812000  5.11667000
  11.65460000 13.92538000 14.22111000
   4.45449000  5.07594000 17.31628000
  14.46149000 13.92992000  2.04605000
  10.82426000  7.24056000  4.49062000
   8.47796000 12.16563000 15.31221000
   8.30160000 11.80473000  4.50394000
  10.60850000  6.85011000 15.30525000
   8.30228000  7.21971000  4.50390000
  10.60165000 12.18090000 15.31643000
  10.82440000 11.78364000  4.49104000
   8.48491000  6.85393000 15.32411000
  13.55687000  1.06154000  6.89513000
   5.27698000 17.86659000 12.33168000
  16.34998000  4.09314000  1.08466000
   2.64184000 14.77830000 18.26579000
  13.81746000  1.16090000 12.32736000
   5.52717000 17.96167000  6.90140000
   2.64906000  4.23416000 18.27493000
  16.35485000 14.92043000  1.09095000
   5.50481000  1.07691000  6.91161000
  13.78945000 17.88450000 12.34203000
   2.74046000 14.92690000  1.08230000
  16.44862000  4.24806000 18.26533000
   5.29452000  1.14754000 12.33998000
  13.59157000 17.94141000  6.91173000
   2.73607000  4.10837000  1.08932000
  16.44082000 14.79107000 18.27359000
  16.36952000  1.15351000  4.24172000
   2.64725000 17.99776000 15.39649000
   2.72667000 17.86601000  4.24061000
  16.44263000  1.02695000 15.39789000
   2.63974000  1.03750000 15.38028000
  16.36490000 17.87746000  4.23167000
   2.73097000  1.15232000  4.23175000
  16.45020000 17.98883000 15.38020000
  10.66115000  4.24938000  7.10727000
   8.47512000 14.97753000 12.50452000
  12.99125000  6.56237000  0.79876000
   5.29825000 12.10725000 18.22893000
  10.61418000  4.04345000 12.50656000
   8.42671000 14.77712000  7.10862000
   6.10051000  6.59501000  0.82407000
  13.80088000 12.09999000 18.21108000
   8.46396000  4.06879000 12.49570000
  10.63801000 14.80519000  7.09184000
   6.10001000 12.42976000  0.82430000
  13.79452000  6.92209000 18.21465000
   8.44498000  4.22531000  7.09792000
  10.62897000 14.95357000 12.49194000
  12.99034000 12.46211000  0.79853000
   5.29096000  6.92316000 18.22510000
   7.92579000  9.53150000  5.94327000
   6.32255000  8.74556000  6.09210000
   6.49673000 10.49752000  6.43040000
   7.19491000  9.29345000  7.56035000
  12.87799000  5.21534000  3.50868000
   6.00839000 13.79290000 15.83571000
   6.22010000 13.80208000  3.52003000
  13.08112000  5.22844000 15.83225000
   6.22073000  5.22248000  3.52041000
  13.08007000 13.79733000 15.83360000
   6.00861000  5.23310000 15.83729000
  12.87788000 13.80884000  3.50914000
  12.93919000  3.52134000  5.27550000
   5.99261000 15.52574000 14.10610000
  14.64736000  3.51726000  3.51525000
   4.28904000 15.52635000 15.86354000
   6.14846000 15.50115000  5.28167000
  13.09869000  3.49621000 14.10437000
   4.28947000  3.49952000 15.86313000
  14.64778000 15.50626000  3.51481000
   6.14864000  3.52335000  5.28203000
  13.09624000 15.52856000 14.10439000
   4.44669000 15.49900000  3.51553000
  14.80129000  3.49717000 15.86296000
   5.99352000  3.50139000 14.10625000
  12.94074000 15.50256000  5.27627000
   4.44686000  3.52617000  3.51576000
  14.80016000 15.52862000 15.86173000
  14.08762000  2.97676000  4.68322000
   4.85651000 16.08876000 14.70990000
   5.00161000 16.04279000  4.68437000
  14.23475000  2.93416000 14.70903000
   4.85742000  2.93789000 14.70927000
  14.08892000 16.04680000  4.68297000
   5.00155000  2.98223000  4.68447000
  14.23272000 16.09090000 14.70777000
  12.34397000  4.63881000  4.67106000
   6.55194000 14.37131000 14.67877000
  14.03236000  4.64554000  2.94309000
   4.87549000 14.37938000 16.40792000
   6.74714000 14.38260000  4.68324000
  12.53835000  4.65000000 14.67582000
   5.06717000  4.65502000  2.94825000
  14.21313000 14.38248000 16.40662000
   6.55259000  4.65538000 14.68020000
  12.34507000 14.38491000  4.67250000
   5.06649000 14.36980000  2.94813000
  14.21351000  4.64351000 16.40668000
   6.74749000  4.64197000  4.68391000
  12.53634000 14.37527000 14.67746000
   4.87537000  4.64619000 16.40861000
  14.03185000 14.37846000  2.94274000
  12.22480000  6.38612000  2.90947000
   6.61662000 12.63085000 16.47673000
   6.88290000 12.63233000  2.92685000
  12.47237000  6.39135000 16.46832000
   6.88342000  6.39222000  2.92692000
  12.47186000 12.63473000 16.47098000
  12.22447000 12.63823000  2.90967000
   6.61658000  6.39466000 16.47958000
  12.36733000  2.92384000  6.48367000
   6.59756000 16.14113000 12.92218000
  15.84582000  2.90636000  2.92717000
   3.13371000 16.12226000 16.52640000
  12.49386000  2.88193000 12.92044000
   6.71882000 16.10137000  6.48844000
   3.13410000  2.90227000 16.52451000
  15.84592000 16.11673000  2.92586000
   6.71798000  2.92125000  6.48843000
  12.48943000 16.14102000 12.92048000
   3.24872000 16.11149000  2.92539000
  15.95680000  2.90268000 16.52672000
   6.59953000  2.88736000 12.92218000
  12.37102000 16.10251000  6.48426000
   3.24883000  2.91445000  2.92512000
  15.95595000 16.12416000 16.52368000
  11.26736000  7.23571000  3.50099000
   7.80005000 11.96408000 16.13542000
   7.85371000 11.79538000  3.51666000
  11.28894000  7.05687000 16.12508000
   7.85425000  7.22913000  3.51666000
  11.28560000 11.97160000 16.13269000
  11.26720000 11.78862000  3.50129000
   7.80323000  7.05848000 16.14342000
  12.75854000  1.75099000  7.15088000
   6.15709000 17.24918000 12.17752000
  16.55790000  3.28185000  1.77604000
   2.45233000 15.66493000 17.66815000
  12.93573000  1.77617000 12.17396000
   6.32723000 17.27372000  7.15584000
   2.45597000  3.35261000 17.67094000
  16.56028000 15.73591000  1.77810000
   6.31452000  1.75569000  7.16044000
  12.91790000 17.25683000 12.18098000
   2.53476000 15.73802000  1.77460000
  16.63813000  3.36101000 17.66821000
   6.16825000  1.77300000 12.18150000
  12.77883000 17.26561000  7.15875000
   2.53271000  3.29317000  1.77751000
  16.63394000 15.67290000 17.66994000
  16.56724000  1.78561000  3.38092000
   2.45136000 17.30246000 16.20602000
   2.52888000 17.23367000  3.37992000
  16.63898000  1.72232000 16.20724000
   2.44803000  1.72653000 16.19615000
  16.56507000 17.24087000  3.37474000
   2.53100000  1.78897000  3.37474000
  16.64223000 17.29976000 16.19593000
  11.28170000  3.37069000  7.25487000
   7.78294000 15.77785000 12.26162000
  12.38879000  6.92641000  1.62425000
   6.18541000 11.94102000 17.62418000
  11.30739000  3.24454000 12.26166000
   7.80618000 15.65565000  7.25752000
   6.71665000  6.94260000  1.64640000
  12.91018000 11.93757000 17.61059000
   7.77951000  3.26036000 12.25765000
  11.27317000 15.67187000  7.24717000
   6.71621000 12.08199000  1.64645000
  12.90658000  7.08656000 17.61061000
   7.81373000  3.35550000  7.25223000
  11.31127000 15.76420000 12.25489000
  12.38814000 12.09816000  1.62424000
   6.18123000  7.08672000 17.62424000
   6.98209000  9.51694000  6.50787000
  10.92665000  8.19126000  2.62317000
   8.04860000 10.96173000 17.00243000
   8.19872000 10.83693000  2.64234000
  11.04363000  8.06455000 16.98660000
   8.19914000  8.18756000  2.64228000
  11.04265000 10.96316000 16.99432000
  10.92628000 10.83320000  2.62340000
   8.04958000  8.06159000 17.01050000
  11.97980000  1.52671000  8.22984000
   6.99957000 17.50855000 11.15697000
  17.61684000  2.46826000  1.57531000
   1.44422000 16.49843000 17.98723000
  12.09303000  1.51689000 11.15362000
   7.10766000 17.49892000  8.23336000
   1.44621000  2.51907000 17.98578000
  17.61824000 16.54971000  1.57465000
   7.09585000  1.52385000  8.23537000
  12.07548000 17.50880000 11.15809000
   1.47680000 16.55337000  1.57483000
  17.64616000  2.52767000 17.98790000
   7.01094000  1.51873000 11.15945000
  11.99828000 17.49906000  8.23361000
   1.47552000  2.47782000  1.57512000
  17.64392000 16.50612000 17.98521000
  17.62213000  1.53078000  2.58010000
   1.44482000 17.52225000 17.07547000
   1.47385000 17.49053000  2.58001000
  17.64551000  1.50317000 17.07686000
   1.44255000  1.50295000 17.06541000
  17.62097000 17.49292000  2.57404000
   1.47496000  1.53499000  2.57498000
  17.64771000 17.52274000 17.06532000
  11.05631000  2.54206000  8.29356000
   8.01819000 16.58905000 11.20997000
  11.60873000  8.02636000  1.46026000
   7.04199000 10.94912000 17.93277000
  11.07278000  2.43448000 11.20899000
   8.03252000 16.48478000  8.29540000
   7.50693000  8.03447000  1.48323000
  12.05555000 10.94430000 17.91744000
   8.01986000  2.44913000 11.20774000
  11.05575000 16.50085000  8.28807000
   7.50657000 10.99022000  1.48323000
  12.05192000  8.08084000 17.91485000
   8.03411000  2.52588000  8.29163000
  11.06970000 16.57500000 11.20509000
  11.60804000 10.99812000  1.46035000
   7.03813000  8.07731000 17.93549000
   9.60883000  9.51207000  4.69032000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   95090

 maximum and minimum number of plane-waves per node :      9514     9503

 maximum number of plane-waves:     95090
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   36
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 142
 NGY is ok and might be reduce to 142
 NGZ is ok and might be reduce to 146

 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   199357. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47473. kBytes
   fftplans  :      15529. kBytes
   grid      :      55185. kBytes
   one-center:        404. kBytes
   wavefun   :      50766. kBytes
 
     INWAV:  cpu time    5.5024: real time    5.5096
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 73
  (NGX  =288   NGY  =288   NGZ  =300)
  gives a total of 367993 points

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


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


 Maximum index for augmentation-charges          849 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.092
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0184: real time    0.0184


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


    POTLOK:  cpu time    0.7266: real time    0.7270
    SETDIJ:  cpu time    0.0434: real time    0.0435
    TRIAL :  cpu time   10.8219: real time   10.8272
    CORREC:  cpu time    3.5782: real time    3.5792
    CHARGE:  cpu time    0.9372: real time    0.9375
    --------------------------------------------
      LOOP:  cpu time   16.1246: real time   16.1316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802694E+04  (-0.3130661E-08)
 number of electron     837.9999950 magnetization       1.9999998
 augmentation part       30.3238217 magnetization       0.8075622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.72380071
  Ewald energy   TEWEN  =     46550.37099361
  -Hartree energ DENC   =    -75959.64488564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2380.91548246
  PAW double counting   =     77823.40520625   -77476.65913679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8813.99715243
  atomic energy  EATOM  =     33215.19166305
  ---------------------------------------------------
  free energy    TOTEN  =     -1802.69402878 eV

  energy without entropy =    -1802.69402878  energy(sigma->0) =    -1802.69402878


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




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


    POTLOK:  cpu time    0.7269: real time    0.7275
    SETDIJ:  cpu time    0.0437: real time    0.0437
    TRIAL :  cpu time   10.8190: real time   10.8220
    CORREC:  cpu time    3.5369: real time    3.5378
    CHARGE:  cpu time    0.9350: real time    0.9352
    --------------------------------------------
      LOOP:  cpu time   16.0625: real time   16.0670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4853064E-08  (-0.2398665E-08)
 number of electron     837.9999950 magnetization       1.9999998
 augmentation part       30.3238241 magnetization       0.8075621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.72380071
  Ewald energy   TEWEN  =     46550.37099361
  -Hartree energ DENC   =    -75959.64485494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2380.91548155
  PAW double counting   =     77823.41380986   -77476.66774119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8813.99718143
  atomic energy  EATOM  =     33215.19166305
  ---------------------------------------------------
  free energy    TOTEN  =     -1802.69402877 eV

  energy without entropy =    -1802.69402877  energy(sigma->0) =    -1802.69402877


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


  average scaling for gradient   1.0971


 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.9791  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -43.5107       2 -43.5112       3 -43.4604       4 -43.5154       5 -43.5173
       6 -43.5888       7 -43.5804       8 -43.6434       9 -43.3451      10 -43.4814
      11 -43.4805      12 -95.1251      13 -40.0627      14 -40.0549      15 -40.0644
      16 -40.0556      17 -40.0557      18 -40.0645      19 -40.0648      20 -40.0551
      21 -40.0039      22 -40.0662      23 -40.0467      24 -40.0855      25 -40.0100
      26 -40.0683      27 -40.0467      28 -40.0866      29 -40.0676      30 -40.0039
      31 -40.0461      32 -40.0875      33 -40.0075      34 -40.0678      35 -40.0856
      36 -40.0474      37 -40.4322      38 -40.7515      39 -40.4540      40 -40.7496
      41 -40.4536      42 -40.7465      43 -40.4325      44 -40.7498      45 -40.6713
      46 -40.6596      47 -40.6632      48 -40.6990      49 -40.6620      50 -40.6743
      51 -40.6983      52 -40.6677      53 -40.6783      54 -40.6563      55 -40.6621
      56 -40.6991      57 -40.6564      58 -40.6793      59 -40.6662      60 -40.6978
      61 -40.6750      62 -40.7152      63 -40.6746      64 -40.7158      65 -40.7196
      66 -40.6741      67 -40.6733      68 -40.7199      69 -40.6309      70 -40.6754
      71 -40.6468      72 -40.7385      73 -40.6780      74 -40.6346      75 -40.6502
      76 -40.7386      77 -40.6824      78 -40.6290      79 -40.6527      80 -40.7408
      81 -40.6283      82 -40.6819      83 -40.6441      84 -40.7375      85 -38.9974
      86 -39.1756      87 -39.1934      88 -39.2156      89 -56.9316      90 -56.8986
      91 -56.9377      92 -56.8939      93 -56.9375      94 -56.8931      95 -56.8993
      96 -56.9320      97 -56.9000      98 -56.9187      99 -56.9313     100 -56.8906
     101 -56.8989     102 -56.9173     103 -56.8909     104 -56.9309     105 -56.8985
     106 -56.9168     107 -56.9371     108 -56.8910     109 -56.9195     110 -56.9008
     111 -56.9363     112 -56.8903     113 -56.4840     114 -56.4858     115 -56.4839
     116 -56.4862     117 -56.4863     118 -56.4837     119 -56.4833     120 -56.4856
     121 -56.4718     122 -56.4880     123 -56.5166     124 -56.4519     125 -56.4722
     126 -56.4847     127 -56.5225     128 -56.4510     129 -56.4887     130 -56.4728
     131 -56.5228     132 -56.4517     133 -56.4716     134 -56.4837     135 -56.4526
     136 -56.5163     137 -56.7838     138 -56.6979     139 -56.7858     140 -56.6925
     141 -56.7868     142 -56.6916     143 -56.7833     144 -56.6982     145 -56.6461
     146 -56.6610     147 -56.6873     148 -56.6552     149 -56.6608     150 -56.6455
     151 -56.6556     152 -56.6879     153 -56.6447     154 -56.6601     155 -56.6915
     156 -56.6550     157 -56.6622     158 -56.6471     159 -56.6919     160 -56.6549
     161 -57.3046     162 -57.2532     163 -57.3141     164 -57.2507     165 -57.3144
     166 -57.2494     167 -57.3041     168 -57.2530     169 -57.1955     170 -57.2047
     171 -57.2201     172 -57.2171     173 -57.2056     174 -57.1971     175 -57.2174
     176 -57.2216     177 -57.1973     178 -57.2039     179 -57.2215     180 -57.2177
     181 -57.2055     182 -57.1981     183 -57.2228     184 -57.2174     185 -57.2252
     186 -57.2063     187 -57.2271     188 -57.2060     189 -57.2076     190 -57.2258
     191 -57.2273     192 -57.2067     193 -57.1811     194 -57.2008     195 -57.3205
     196 -57.2640     197 -57.2031     198 -57.1818     199 -57.3187     200 -57.2585
     201 -57.2033     202 -57.1809     203 -57.3189     204 -57.2598     205 -57.1794
     206 -57.2031     207 -57.3193     208 -57.2637     209 -55.5461     210 -72.7318
     211 -71.9588     212 -72.7265     213 -71.9569     214 -72.7267     215 -71.9561
     216 -72.7315     217 -71.9589     218 -71.8978     219 -71.8904     220 -71.9155
     221 -71.9146     222 -71.8918     223 -71.8983     224 -71.9155     225 -71.9169
     226 -71.8973     227 -71.8918     228 -71.9146     229 -71.9144     230 -71.8917
     231 -71.8985     232 -71.9156     233 -71.9148     234 -71.9260     235 -71.8999
     236 -71.9276     237 -71.8998     238 -71.9002     239 -71.9272     240 -71.9284
     241 -71.8996     242 -71.8757     243 -71.9001     244 -72.1625     245 -71.9626
     246 -71.9036     247 -71.8779     248 -72.1555     249 -71.9565     250 -71.9020
     251 -71.8774     252 -72.1557     253 -71.9582     254 -71.8772     255 -71.9022
     256 -72.1612     257 -71.9617     258 -77.4271
 
 
 
 E-fermi :  -2.7870     XC(G=0):  -3.8624     alpha+bet : -2.9070


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0558      1.00000
      2     -23.9626      1.00000
      3     -23.8953      1.00000
      4     -23.8436      1.00000
      5     -23.6449      1.00000
      6     -23.6118      1.00000
      7     -23.5914      1.00000
      8     -23.5589      1.00000
      9     -23.5399      1.00000
     10     -23.5375      1.00000
     11     -23.5253      1.00000
     12     -23.5122      1.00000
     13     -23.5099      1.00000
     14     -23.5090      1.00000
     15     -23.4961      1.00000
     16     -23.4856      1.00000
     17     -23.4786      1.00000
     18     -23.4607      1.00000
     19     -23.4409      1.00000
     20     -23.4365      1.00000
     21     -23.4177      1.00000
     22     -23.4164      1.00000
     23     -23.4139      1.00000
     24     -23.3929      1.00000
     25     -20.2553      1.00000
     26     -19.3880      1.00000
     27     -19.3846      1.00000
     28     -19.3832      1.00000
     29     -19.3801      1.00000
     30     -19.3584      1.00000
     31     -19.3543      1.00000
     32     -19.3541      1.00000
     33     -19.3509      1.00000
     34     -18.0492      1.00000
     35     -17.9405      1.00000
     36     -17.8814      1.00000
     37     -17.8790      1.00000
     38     -17.8424      1.00000
     39     -17.8403      1.00000
     40     -17.8306      1.00000
     41     -17.8246      1.00000
     42     -17.8149      1.00000
     43     -17.8139      1.00000
     44     -17.8069      1.00000
     45     -17.8038      1.00000
     46     -17.7936      1.00000
     47     -17.7863      1.00000
     48     -17.7858      1.00000
     49     -17.7752      1.00000
     50     -17.7732      1.00000
     51     -17.7729      1.00000
     52     -17.7594      1.00000
     53     -17.7506      1.00000
     54     -17.7443      1.00000
     55     -17.7325      1.00000
     56     -17.7249      1.00000
     57     -17.7134      1.00000
     58     -17.7131      1.00000
     59     -17.7066      1.00000
     60     -17.6806      1.00000
     61     -17.6795      1.00000
     62     -17.6605      1.00000
     63     -17.6542      1.00000
     64     -17.6469      1.00000
     65     -17.6232      1.00000
     66     -17.6191      1.00000
     67     -17.6010      1.00000
     68     -17.5961      1.00000
     69     -17.5960      1.00000
     70     -17.5561      1.00000
     71     -17.5306      1.00000
     72     -17.5111      1.00000
     73     -17.4845      1.00000
     74     -16.8374      1.00000
     75     -16.7665      1.00000
     76     -16.7582      1.00000
     77     -16.7558      1.00000
     78     -16.7023      1.00000
     79     -16.6991      1.00000
     80     -16.6946      1.00000
     81     -16.6446      1.00000
     82     -15.8898      1.00000
     83     -15.8387      1.00000
     84     -15.8182      1.00000
     85     -15.8070      1.00000
     86     -15.8026      1.00000
     87     -15.7843      1.00000
     88     -15.7804      1.00000
     89     -15.7729      1.00000
     90     -15.7527      1.00000
     91     -15.7414      1.00000
     92     -15.7404      1.00000
     93     -15.7304      1.00000
     94     -15.7146      1.00000
     95     -15.7081      1.00000
     96     -15.6967      1.00000
     97     -15.6825      1.00000
     98     -14.5273      1.00000
     99     -13.5979      1.00000
    100     -13.5639      1.00000
    101     -13.5588      1.00000
    102     -13.5381      1.00000
    103     -13.5172      1.00000
    104     -13.5145      1.00000
    105     -13.5082      1.00000
    106     -13.4806      1.00000
    107     -13.4761      1.00000
    108     -13.4749      1.00000
    109     -13.4713      1.00000
    110     -13.4422      1.00000
    111     -13.4398      1.00000
    112     -13.4288      1.00000
    113     -13.4141      1.00000
    114     -13.3888      1.00000
    115     -12.9878      1.00000
    116     -12.8875      1.00000
    117     -12.8875      1.00000
    118     -12.8857      1.00000
    119     -12.7758      1.00000
    120     -12.7728      1.00000
    121     -12.7712      1.00000
    122     -12.6522      1.00000
    123     -12.4026      1.00000
    124     -12.3021      1.00000
    125     -12.2539      1.00000
    126     -12.2400      1.00000
    127     -12.2360      1.00000
    128     -12.2136      1.00000
    129     -12.1835      1.00000
    130     -12.1561      1.00000
    131     -12.1398      1.00000
    132     -12.1396      1.00000
    133     -12.1229      1.00000
    134     -12.1048      1.00000
    135     -12.1034      1.00000
    136     -12.0868      1.00000
    137     -12.0742      1.00000
    138     -12.0279      1.00000
    139     -12.0215      1.00000
    140     -12.0048      1.00000
    141     -11.9921      1.00000
    142     -11.9706      1.00000
    143     -11.9678      1.00000
    144     -11.9672      1.00000
    145     -11.9127      1.00000
    146     -11.8903      1.00000
    147     -11.8096      1.00000
    148     -11.7128      1.00000
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    452       1.0776      0.00000
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    549       3.5842      0.00000
    550       3.5946      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0467      1.00000
      2     -23.9551      1.00000
      3     -23.8882      1.00000
      4     -23.8363      1.00000
      5     -23.6449      1.00000
      6     -23.6117      1.00000
      7     -23.5914      1.00000
      8     -23.5589      1.00000
      9     -23.5399      1.00000
     10     -23.5375      1.00000
     11     -23.5253      1.00000
     12     -23.5122      1.00000
     13     -23.5099      1.00000
     14     -23.5090      1.00000
     15     -23.4961      1.00000
     16     -23.4856      1.00000
     17     -23.4786      1.00000
     18     -23.4607      1.00000
     19     -23.4410      1.00000
     20     -23.4365      1.00000
     21     -23.4177      1.00000
     22     -23.4164      1.00000
     23     -23.4139      1.00000
     24     -23.3929      1.00000
     25     -19.3880      1.00000
     26     -19.3846      1.00000
     27     -19.3832      1.00000
     28     -19.3801      1.00000
     29     -19.3583      1.00000
     30     -19.3540      1.00000
     31     -19.3538      1.00000
     32     -19.3507      1.00000
     33     -18.4108      1.00000
     34     -17.9378      1.00000
     35     -17.8874      1.00000
     36     -17.8773      1.00000
     37     -17.8761      1.00000
     38     -17.8421      1.00000
     39     -17.8380      1.00000
     40     -17.8216      1.00000
     41     -17.8189      1.00000
     42     -17.8137      1.00000
     43     -17.8135      1.00000
     44     -17.8037      1.00000
     45     -17.7972      1.00000
     46     -17.7918      1.00000
     47     -17.7856      1.00000
     48     -17.7838      1.00000
     49     -17.7748      1.00000
     50     -17.7727      1.00000
     51     -17.7698      1.00000
     52     -17.7588      1.00000
     53     -17.7442      1.00000
     54     -17.7424      1.00000
     55     -17.7325      1.00000
     56     -17.7249      1.00000
     57     -17.7132      1.00000
     58     -17.7129      1.00000
     59     -17.7066      1.00000
     60     -17.6805      1.00000
     61     -17.6794      1.00000
     62     -17.6605      1.00000
     63     -17.6542      1.00000
     64     -17.6464      1.00000
     65     -17.6231      1.00000
     66     -17.6191      1.00000
     67     -17.6010      1.00000
     68     -17.5960      1.00000
     69     -17.5957      1.00000
     70     -17.5561      1.00000
     71     -17.5306      1.00000
     72     -17.5111      1.00000
     73     -17.4845      1.00000
     74     -16.8355      1.00000
     75     -16.7651      1.00000
     76     -16.7578      1.00000
     77     -16.7548      1.00000
     78     -16.7010      1.00000
     79     -16.6987      1.00000
     80     -16.6943      1.00000
     81     -16.6443      1.00000
     82     -15.8874      1.00000
     83     -15.8370      1.00000
     84     -15.8181      1.00000
     85     -15.8069      1.00000
     86     -15.8009      1.00000
     87     -15.7842      1.00000
     88     -15.7802      1.00000
     89     -15.7713      1.00000
     90     -15.7526      1.00000
     91     -15.7414      1.00000
     92     -15.7403      1.00000
     93     -15.7300      1.00000
     94     -15.7145      1.00000
     95     -15.7081      1.00000
     96     -15.6966      1.00000
     97     -15.6824      1.00000
     98     -14.4951      1.00000
     99     -13.5953      1.00000
    100     -13.5632      1.00000
    101     -13.5567      1.00000
    102     -13.5373      1.00000
    103     -13.5164      1.00000
    104     -13.5141      1.00000
    105     -13.5076      1.00000
    106     -13.4798      1.00000
    107     -13.4758      1.00000
    108     -13.4746      1.00000
    109     -13.4704      1.00000
    110     -13.4421      1.00000
    111     -13.4397      1.00000
    112     -13.4279      1.00000
    113     -13.4139      1.00000
    114     -13.3883      1.00000
    115     -12.9862      1.00000
    116     -12.8865      1.00000
    117     -12.8860      1.00000
    118     -12.8844      1.00000
    119     -12.7748      1.00000
    120     -12.7720      1.00000
    121     -12.7704      1.00000
    122     -12.6517      1.00000
    123     -12.3917      1.00000
    124     -12.3016      1.00000
    125     -12.2533      1.00000
    126     -12.2381      1.00000
    127     -12.2349      1.00000
    128     -12.2128      1.00000
    129     -12.1793      1.00000
    130     -12.1515      1.00000
    131     -12.1395      1.00000
    132     -12.1389      1.00000
    133     -12.1223      1.00000
    134     -12.1039      1.00000
    135     -12.1025      1.00000
    136     -12.0866      1.00000
    137     -12.0741      1.00000
    138     -12.0274      1.00000
    139     -12.0206      1.00000
    140     -12.0043      1.00000
    141     -11.9912      1.00000
    142     -11.9706      1.00000
    143     -11.9672      1.00000
    144     -11.9639      1.00000
    145     -11.9123      1.00000
    146     -11.8900      1.00000
    147     -11.8024      1.00000
    148     -11.7124      1.00000
    149     -11.6727      1.00000
    150     -11.5958      1.00000
    151     -11.5840      1.00000
    152     -11.5728      1.00000
    153     -11.5509      1.00000
    154     -11.5476      1.00000
    155     -11.5411      1.00000
    156     -11.5021      1.00000
    157     -11.4562      1.00000
    158     -11.4539      1.00000
    159     -11.4526      1.00000
    160     -11.4344      1.00000
    161     -11.4191      1.00000
    162     -11.4107      1.00000
    163     -11.4093      1.00000
    164     -11.3899      1.00000
    165     -11.3276      1.00000
    166     -11.2918      1.00000
    167     -11.2389      1.00000
    168     -11.2222      1.00000
    169     -11.2104      1.00000
    170     -11.0904      1.00000
    171     -10.6756      1.00000
    172     -10.5469      1.00000
    173     -10.4888      1.00000
    174     -10.4716      1.00000
    175     -10.4087      1.00000
    176     -10.3237      1.00000
    177     -10.2872      1.00000
    178     -10.2595      1.00000
    179     -10.2329      1.00000
    180     -10.2001      1.00000
    181     -10.1964      1.00000
    182     -10.1376      1.00000
    183     -10.0974      1.00000
    184     -10.0670      1.00000
    185      -9.9889      1.00000
    186      -9.9097      1.00000
    187      -9.8116      1.00000
    188      -9.7252      1.00000
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    541       3.4676      0.00000
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    547       3.5472      0.00000
    548       3.5663      0.00000
    549       3.5917      0.00000
    550       3.6169      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
  3.024   9.771   0.001   0.000   0.000   0.003   0.000   0.000
  9.771  31.347   0.006   0.000   0.000   0.013   0.000   0.000
  0.001   0.006   6.830   0.000   0.000  10.332   0.001   0.000
  0.000   0.000   0.000   6.811  -0.000   0.001  10.294  -0.000
  0.000   0.000   0.000  -0.000   6.812   0.000  -0.000  10.296
  0.003   0.013  10.332   0.001   0.000  14.655   0.002   0.000
  0.000   0.000   0.001  10.294  -0.000   0.002  14.592  -0.000
  0.000   0.000   0.000  -0.000  10.296   0.000  -0.000  14.595
  0.000   0.000   0.000  -0.000   0.006   0.000  -0.000   0.007
  0.001   0.001  -0.000   0.004  -0.000  -0.000   0.005  -0.000
 -0.006  -0.017  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.010  -0.027  -0.003   0.000   0.000  -0.004   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
  3.024   9.771   0.001   0.000   0.000   0.003   0.000   0.000
  9.771  31.347   0.006   0.000   0.000   0.013   0.000   0.000
  0.001   0.006   6.830   0.000   0.000  10.332   0.001   0.000
  0.000   0.000   0.000   6.811  -0.000   0.001  10.294  -0.000
  0.000   0.000   0.000  -0.000   6.812   0.000  -0.000  10.296
  0.003   0.013  10.332   0.001   0.000  14.655   0.002   0.000
  0.000   0.000   0.001  10.294  -0.000   0.002  14.592  -0.000
  0.000   0.000   0.000  -0.000  10.296   0.000  -0.000  14.595
  0.000   0.000   0.000  -0.000   0.006   0.000  -0.000   0.007
  0.001   0.001  -0.000   0.004  -0.000  -0.000   0.005  -0.000
 -0.006  -0.017  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.010  -0.027  -0.003   0.000   0.000  -0.004   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.040  -0.039  -0.025  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.004   0.059   0.001   0.086
 -0.039   0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.002  -0.000  -0.003
 -0.025   0.001   0.012  -0.003  -0.000  -0.001   0.000   0.000  -0.000   0.001   0.004   0.000  -0.004
 -0.000   0.000  -0.003   0.151   0.000   0.000  -0.015  -0.000   0.000  -0.006  -0.001  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.145   0.000  -0.000  -0.014  -0.008   0.000   0.000   0.000  -0.000
  0.003  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.015  -0.000  -0.000   0.002   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.014   0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.008   0.000  -0.000   0.001   0.003  -0.000  -0.000  -0.002  -0.000
 -0.004   0.000   0.001  -0.006   0.000  -0.000   0.001  -0.000  -0.000   0.004  -0.000  -0.000  -0.000
  0.059  -0.002   0.004  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.010   0.000   0.002
  0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.000   0.072   0.000
  0.086  -0.003  -0.004   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.002   0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.157   0.155   0.054   0.366
  2        0.157   0.155   0.054   0.366
  3        0.162   0.164   0.058   0.384
  4        0.156   0.154   0.053   0.363
  5        0.156   0.154   0.053   0.363
  6        0.156   0.156   0.054   0.365
  7        0.156   0.156   0.054   0.366
  8        0.153   0.148   0.050   0.352
  9        0.162   0.165   0.058   0.385
 10        0.157   0.155   0.054   0.366
 11        0.157   0.155   0.054   0.366
 12        0.500   0.718   8.234   9.452
 13        0.652   0.046   0.000   0.697
 14        0.651   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.698
 16        0.651   0.045   0.000   0.696
 17        0.651   0.045   0.000   0.696
 18        0.652   0.046   0.000   0.698
 19        0.652   0.046   0.000   0.698
 20        0.651   0.045   0.000   0.696
 21        0.650   0.046   0.000   0.696
 22        0.651   0.045   0.000   0.696
 23        0.649   0.045   0.000   0.695
 24        0.653   0.046   0.000   0.699
 25        0.650   0.046   0.000   0.696
 26        0.651   0.045   0.000   0.697
 27        0.649   0.045   0.000   0.695
 28        0.653   0.046   0.000   0.699
 29        0.651   0.045   0.000   0.696
 30        0.650   0.046   0.000   0.696
 31        0.649   0.045   0.000   0.695
 32        0.653   0.046   0.000   0.699
 33        0.650   0.046   0.000   0.696
 34        0.651   0.045   0.000   0.697
 35        0.653   0.046   0.000   0.699
 36        0.650   0.045   0.000   0.695
 37        0.638   0.049   0.000   0.687
 38        0.648   0.047   0.000   0.695
 39        0.639   0.049   0.000   0.688
 40        0.648   0.047   0.000   0.695
 41        0.639   0.049   0.000   0.688
 42        0.648   0.047   0.000   0.695
 43        0.638   0.049   0.000   0.687
 44        0.648   0.047   0.000   0.695
 45        0.649   0.047   0.000   0.696
 46        0.648   0.047   0.000   0.694
 47        0.647   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.696
 51        0.648   0.047   0.000   0.695
 52        0.647   0.047   0.000   0.694
 53        0.649   0.047   0.000   0.696
 54        0.648   0.047   0.000   0.694
 55        0.647   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.647   0.047   0.000   0.694
 60        0.648   0.047   0.000   0.695
 61        0.648   0.047   0.000   0.695
 62        0.649   0.047   0.000   0.696
 63        0.648   0.047   0.000   0.694
 64        0.649   0.047   0.000   0.696
 65        0.649   0.047   0.000   0.696
 66        0.648   0.047   0.000   0.694
 67        0.648   0.047   0.000   0.694
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.694
 70        0.648   0.047   0.000   0.695
 71        0.645   0.048   0.000   0.693
 72        0.647   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.648   0.047   0.000   0.694
 75        0.645   0.048   0.000   0.693
 76        0.647   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.645   0.048   0.000   0.693
 80        0.647   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.694
 82        0.648   0.047   0.000   0.695
 83        0.645   0.048   0.000   0.693
 84        0.647   0.047   0.000   0.694
 85        0.629   0.046   0.000   0.675
 86        0.640   0.043   0.000   0.683
 87        0.640   0.043   0.000   0.683
 88        0.641   0.043   0.000   0.684
 89        0.859   1.765   0.000   2.624
 90        0.861   1.775   0.000   2.637
 91        0.858   1.764   0.000   2.622
 92        0.862   1.777   0.000   2.638
 93        0.858   1.764   0.000   2.622
 94        0.862   1.777   0.000   2.638
 95        0.861   1.775   0.000   2.636
 96        0.859   1.765   0.000   2.624
 97        0.860   1.770   0.000   2.630
 98        0.859   1.766   0.000   2.625
 99        0.858   1.764   0.000   2.622
100        0.861   1.775   0.000   2.636
101        0.860   1.770   0.000   2.631
102        0.859   1.767   0.000   2.626
103        0.861   1.775   0.000   2.636
104        0.858   1.764   0.000   2.622
105        0.860   1.770   0.000   2.630
106        0.859   1.767   0.000   2.626
107        0.858   1.762   0.000   2.620
108        0.861   1.775   0.000   2.636
109        0.859   1.766   0.000   2.625
110        0.860   1.770   0.000   2.629
111        0.858   1.763   0.000   2.621
112        0.861   1.775   0.000   2.637
113        0.865   1.779   0.000   2.644
114        0.864   1.777   0.000   2.641
115        0.865   1.779   0.000   2.644
116        0.864   1.777   0.000   2.641
117        0.864   1.777   0.000   2.641
118        0.865   1.779   0.000   2.644
119        0.866   1.779   0.000   2.644
120        0.864   1.777   0.000   2.641
121        0.865   1.778   0.000   2.643
122        0.864   1.778   0.000   2.641
123        0.863   1.772   0.000   2.635
124        0.867   1.787   0.000   2.654
125        0.866   1.778   0.000   2.644
126        0.864   1.779   0.000   2.643
127        0.862   1.771   0.000   2.633
128        0.867   1.787   0.000   2.655
129        0.864   1.778   0.000   2.641
130        0.865   1.778   0.000   2.643
131        0.862   1.771   0.000   2.633
132        0.867   1.787   0.000   2.655
133        0.866   1.778   0.000   2.644
134        0.864   1.779   0.000   2.643
135        0.867   1.787   0.000   2.654
136        0.863   1.773   0.000   2.636
137        0.859   1.790   0.000   2.649
138        0.862   1.801   0.000   2.662
139        0.859   1.789   0.000   2.648
140        0.862   1.802   0.000   2.664
141        0.859   1.789   0.000   2.647
142        0.862   1.802   0.000   2.664
143        0.859   1.790   0.000   2.649
144        0.861   1.800   0.000   2.662
145        0.860   1.797   0.000   2.657
146        0.860   1.796   0.000   2.655
147        0.859   1.792   0.000   2.651
148        0.862   1.802   0.000   2.664
149        0.860   1.796   0.000   2.656
150        0.860   1.798   0.000   2.658
151        0.862   1.802   0.000   2.664
152        0.859   1.792   0.000   2.651
153        0.860   1.798   0.000   2.658
154        0.860   1.796   0.000   2.656
155        0.858   1.791   0.000   2.649
156        0.862   1.802   0.000   2.664
157        0.860   1.796   0.000   2.655
158        0.860   1.797   0.000   2.657
159        0.858   1.791   0.000   2.650
160        0.862   1.802   0.000   2.664
161        0.868   1.771   0.000   2.640
162        0.868   1.776   0.000   2.644
163        0.868   1.770   0.000   2.638
164        0.868   1.776   0.000   2.644
165        0.868   1.770   0.000   2.638
166        0.868   1.776   0.000   2.644
167        0.868   1.771   0.000   2.640
168        0.868   1.776   0.000   2.643
169        0.867   1.771   0.000   2.638
170        0.867   1.771   0.000   2.637
171        0.867   1.770   0.000   2.637
172        0.867   1.773   0.000   2.640
173        0.867   1.771   0.000   2.638
174        0.867   1.771   0.000   2.639
175        0.867   1.773   0.000   2.640
176        0.867   1.770   0.000   2.637
177        0.867   1.772   0.000   2.639
178        0.867   1.771   0.000   2.637
179        0.867   1.770   0.000   2.636
180        0.867   1.773   0.000   2.640
181        0.867   1.770   0.000   2.637
182        0.867   1.772   0.000   2.639
183        0.867   1.770   0.000   2.636
184        0.867   1.773   0.000   2.640
185        0.867   1.769   0.000   2.636
186        0.868   1.777   0.000   2.644
187        0.867   1.769   0.000   2.635
188        0.868   1.777   0.000   2.645
189        0.868   1.777   0.000   2.645
190        0.867   1.769   0.000   2.635
191        0.867   1.768   0.000   2.635
192        0.868   1.777   0.000   2.645
193        0.867   1.772   0.000   2.640
194        0.867   1.772   0.000   2.639
195        0.866   1.765   0.000   2.631
196        0.867   1.773   0.000   2.640
197        0.867   1.772   0.000   2.639
198        0.868   1.773   0.000   2.640
199        0.866   1.765   0.000   2.631
200        0.867   1.774   0.000   2.641
201        0.867   1.772   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.866   1.765   0.000   2.632
204        0.867   1.774   0.000   2.641
205        0.867   1.772   0.000   2.640
206        0.867   1.772   0.000   2.640
207        0.866   1.764   0.000   2.630
208        0.867   1.773   0.000   2.640
209        0.841   1.805   0.000   2.646
210        1.233   2.630   0.000   3.863
211        1.244   2.625   0.000   3.869
212        1.233   2.629   0.000   3.861
213        1.244   2.625   0.000   3.869
214        1.233   2.629   0.000   3.861
215        1.244   2.625   0.000   3.869
216        1.233   2.630   0.000   3.863
217        1.244   2.624   0.000   3.868
218        1.243   2.615   0.000   3.858
219        1.244   2.617   0.000   3.861
220        1.243   2.616   0.000   3.859
221        1.244   2.621   0.000   3.865
222        1.244   2.617   0.000   3.861
223        1.243   2.615   0.000   3.858
224        1.244   2.620   0.000   3.864
225        1.243   2.616   0.000   3.859
226        1.243   2.616   0.000   3.860
227        1.244   2.616   0.000   3.860
228        1.243   2.615   0.000   3.858
229        1.244   2.621   0.000   3.865
230        1.244   2.616   0.000   3.860
231        1.243   2.616   0.000   3.860
232        1.243   2.616   0.000   3.859
233        1.244   2.620   0.000   3.864
234        1.243   2.614   0.000   3.857
235        1.244   2.624   0.000   3.868
236        1.243   2.613   0.000   3.857
237        1.244   2.624   0.000   3.868
238        1.244   2.625   0.000   3.869
239        1.243   2.613   0.000   3.856
240        1.243   2.613   0.000   3.856
241        1.244   2.625   0.000   3.869
242        1.244   2.618   0.000   3.862
243        1.243   2.617   0.000   3.860
244        1.243   2.621   0.000   3.864
245        1.244   2.622   0.000   3.866
246        1.243   2.617   0.000   3.860
247        1.244   2.619   0.000   3.862
248        1.243   2.622   0.000   3.865
249        1.245   2.623   0.000   3.868
250        1.243   2.618   0.000   3.861
251        1.244   2.617   0.000   3.861
252        1.243   2.622   0.000   3.865
253        1.245   2.623   0.000   3.867
254        1.244   2.618   0.000   3.861
255        1.243   2.618   0.000   3.862
256        1.243   2.621   0.000   3.864
257        1.244   2.622   0.000   3.867
258        1.597   3.166   0.000   4.764
------------------------------------------------
tot      217.204 349.989   8.829 576.022
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6       -0.000  -0.000   0.000  -0.000
  7       -0.000  -0.000   0.000  -0.000
  8        0.000  -0.000  -0.000  -0.000
  9       -0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12       -0.000   0.053   0.573   0.626
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000   0.000
 37        0.000  -0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000  -0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.000  -0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000  -0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.000   0.000   0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000  -0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000  -0.000   0.000   0.000
 53        0.000  -0.000   0.000   0.000
 54        0.000  -0.000   0.000   0.000
 55        0.000  -0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.000   0.000   0.000
 59        0.000  -0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000  -0.000   0.000   0.000
 62        0.000  -0.000   0.000   0.000
 63        0.000  -0.000   0.000   0.000
 64        0.000  -0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000  -0.000   0.000   0.000
 67        0.000  -0.000   0.000   0.000
 68        0.000  -0.000   0.000   0.000
 69        0.000  -0.000   0.000   0.000
 70        0.000  -0.000   0.000   0.000
 71        0.000  -0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000  -0.000   0.000   0.000
 75        0.000  -0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000   0.000
 78        0.000  -0.000   0.000   0.000
 79        0.000  -0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000  -0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000  -0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.002   0.002   0.000   0.004
 86       -0.000   0.000   0.000   0.000
 87       -0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137       -0.000   0.001   0.000   0.001
138        0.000   0.000   0.000   0.000
139       -0.000   0.000   0.000   0.000
140        0.000   0.000   0.000   0.000
141       -0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000   0.001   0.000   0.001
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000  -0.000   0.000  -0.000
158        0.000   0.000   0.000   0.000
159       -0.000   0.000   0.000   0.000
160        0.000   0.000   0.000   0.000
161       -0.000  -0.001   0.000  -0.001
162        0.000  -0.000   0.000  -0.000
163       -0.000  -0.001   0.000  -0.002
164        0.000  -0.000   0.000  -0.000
165       -0.000  -0.001   0.000  -0.002
166        0.000  -0.000   0.000  -0.000
167       -0.000  -0.001   0.000  -0.001
168        0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000  -0.000   0.000  -0.000
173       -0.000  -0.000   0.000  -0.000
174       -0.000  -0.000   0.000  -0.000
175        0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180        0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184        0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195        0.000   0.001   0.000   0.001
196        0.000   0.000   0.000   0.000
197        0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000   0.001   0.000   0.001
200        0.000   0.000   0.000   0.000
201        0.000  -0.000   0.000  -0.000
202       -0.000  -0.000   0.000  -0.000
203        0.000   0.001   0.000   0.001
204        0.000   0.000   0.000   0.000
205       -0.000  -0.000   0.000  -0.000
206       -0.000  -0.000   0.000  -0.000
207        0.000   0.001   0.000   0.001
208        0.000   0.000   0.000   0.000
209        0.002   0.015   0.000   0.017
210        0.001   0.003   0.000   0.004
211        0.000   0.000   0.000   0.000
212        0.001   0.003   0.000   0.004
213        0.000   0.000   0.000   0.000
214        0.001   0.003   0.000   0.004
215        0.000   0.000   0.000   0.000
216        0.001   0.003   0.000   0.004
217        0.000   0.000   0.000   0.000
218       -0.000  -0.000   0.000  -0.000
219        0.000  -0.000   0.000  -0.000
220        0.000   0.000   0.000   0.000
221        0.000   0.000   0.000   0.000
222        0.000  -0.000   0.000   0.000
223       -0.000  -0.000   0.000  -0.000
224        0.000   0.000   0.000   0.000
225        0.000   0.000   0.000   0.000
226       -0.000  -0.000   0.000  -0.000
227        0.000   0.000   0.000   0.000
228        0.000   0.000   0.000   0.000
229        0.000   0.000   0.000   0.000
230        0.000  -0.000   0.000  -0.000
231       -0.000  -0.000   0.000  -0.000
232        0.000   0.000   0.000   0.000
233        0.000   0.000   0.000   0.000
234       -0.000  -0.000   0.000  -0.000
235        0.000   0.000   0.000   0.000
236       -0.000  -0.000   0.000  -0.000
237        0.000   0.000   0.000   0.000
238        0.000   0.000   0.000   0.000
239       -0.000  -0.000   0.000  -0.000
240       -0.000  -0.000   0.000  -0.000
241        0.000   0.000   0.000   0.000
242        0.000   0.000   0.000   0.000
243       -0.000  -0.000   0.000  -0.000
244        0.002   0.004   0.000   0.006
245       -0.000  -0.000   0.000  -0.000
246       -0.000  -0.000   0.000  -0.000
247        0.000   0.000   0.000   0.000
248        0.002   0.004   0.000   0.005
249       -0.000  -0.000   0.000  -0.000
250       -0.000  -0.000   0.000  -0.000
251        0.000   0.000   0.000   0.000
252        0.002   0.004   0.000   0.005
253       -0.000  -0.000   0.000  -0.000
254        0.000  -0.000   0.000  -0.000
255       -0.000  -0.000   0.000  -0.000
256        0.002   0.004   0.000   0.006
257       -0.000  -0.000   0.000  -0.000
258        0.013   0.973   0.000   0.986
------------------------------------------------
tot        0.029   1.072   0.573   1.675
 
    FORLOC:  cpu time    0.2996: real time    0.2996
    FORNL :  cpu time   15.4321: real time   15.4347
    STRESS:  cpu time   21.3504: real time   21.3544
    FORCOR:  cpu time    0.8710: real time    0.8712
    OFIELD:  cpu time    0.0019: real time    0.0019

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -15.35513

 E6    (eV) :   -10.7105
 E8    (eV) :    -4.6446
 % E8        : 30.25
    FORVDW:  cpu time    2.8415: real time    2.8422

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   477.72380   477.72380   477.72380
  Ewald   10459.73287 19309.37693 16780.97865     3.61447     3.84946  -406.49961
  Hartree 20693.31532 29201.12155 26065.20798     2.01331     1.72395  -377.05478
  E(xc)   -3230.22037 -3228.56685 -3225.80963     0.00540     0.01216    -0.03461
  Local  -40763.81745-58101.61502-52372.20403    -5.36005    -5.31601   784.26817
  n-local -1206.40663 -1209.62701 -1209.12220     0.02293    -0.00582     0.02219
  augment   187.63301   193.00055   199.01494    -0.02033    -0.00330     0.11830
  Kinetic 13389.40659 13364.63571 13288.75883    -0.24984    -0.26473    -1.10047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.31549    -6.11012    -6.13742     0.00184     0.00117     0.09300
  -------------------------------------------------------------------------------------
  Total       1.05165    -0.06047    -1.58908     0.02773    -0.00314    -0.18781
  in kB       0.23858    -0.01372    -0.36050     0.00629    -0.00071    -0.04261
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7062.46
      direct lattice vectors                 reciprocal lattice vectors
    19.088700000  0.000000000  0.000000000     0.052387014  0.000000366  0.000000183
    -0.000132819 19.024900000  0.000000000     0.000000000  0.052562694 -0.000001101
    -0.000067884  0.000407301 19.447199996     0.000000000  0.000000000  0.051421284

  length of vectors
    19.088700000 19.024900000 19.447200000     0.052387014  0.052562694  0.051421284


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.309E+00 -.731E+02 -.334E+01   -.314E+00 0.724E+02 0.333E+01   0.736E-02 0.883E+00 0.933E-02
   0.426E+00 0.730E+02 -.331E+01   -.423E+00 -.724E+02 0.331E+01   -.123E-02 -.883E+00 0.758E-02
   -.307E+00 0.553E-02 0.897E+02   0.323E+00 -.497E-02 -.887E+02   -.233E-01 -.198E-04 -.122E+01
   0.768E+02 -.394E-02 -.179E+01   -.761E+02 0.521E-02 0.185E+01   -.852E+00 -.302E-02 -.721E-01
   -.775E+02 -.303E-02 -.134E+01   0.769E+02 0.197E-02 0.140E+01   0.851E+00 0.170E-02 -.788E-01
   0.889E+02 -.890E-01 0.207E+02   -.885E+02 0.849E-01 -.209E+02   -.577E+00 0.370E-02 0.249E+00
   -.913E+02 0.850E-01 0.184E+02   0.908E+02 -.798E-01 -.186E+02   0.623E+00 -.616E-02 0.326E+00
   0.222E+00 0.184E-02 -.765E+02   -.233E+00 -.200E-02 0.758E+02   0.183E-01 0.103E-02 0.816E+00
   0.219E+00 -.540E-03 0.688E+02   -.219E+00 0.450E-03 -.682E+02   0.230E-02 -.116E-03 -.870E+00
   -.965E+00 -.694E+02 -.710E+01   0.963E+00 0.687E+02 0.702E+01   0.166E-02 0.888E+00 0.109E+00
   -.102E+01 0.694E+02 -.701E+01   0.102E+01 -.687E+02 0.693E+01   -.555E-03 -.890E+00 0.100E+00
   -.261E+02 -.282E-02 -.158E+03   0.261E+02 0.311E-02 0.163E+03   -.456E-01 -.222E-03 -.502E+01
   -.483E+02 0.414E+02 -.461E+02   0.507E+02 -.460E+02 0.485E+02   -.245E+01 0.453E+01 -.240E+01
   0.453E+02 -.435E+02 0.440E+02   -.476E+02 0.482E+02 -.463E+02   0.227E+01 -.470E+01 0.222E+01
   0.485E+02 -.422E+02 -.458E+02   -.509E+02 0.467E+02 0.482E+02   0.246E+01 -.454E+01 -.238E+01
   -.453E+02 0.434E+02 0.442E+02   0.476E+02 -.481E+02 -.464E+02   -.228E+01 0.470E+01 0.221E+01
   0.452E+02 0.435E+02 0.442E+02   -.475E+02 -.482E+02 -.464E+02   0.227E+01 0.470E+01 0.222E+01
   -.483E+02 -.415E+02 -.460E+02   0.508E+02 0.460E+02 0.484E+02   -.245E+01 -.454E+01 -.240E+01
   0.485E+02 0.422E+02 -.457E+02   -.510E+02 -.467E+02 0.481E+02   0.246E+01 0.454E+01 -.238E+01
   -.453E+02 -.433E+02 0.444E+02   0.476E+02 0.480E+02 -.466E+02   -.228E+01 -.470E+01 0.222E+01
   0.377E+02 -.309E+02 -.448E+02   -.425E+02 0.331E+02 0.470E+02   0.479E+01 -.218E+01 -.220E+01
   -.398E+02 0.443E+02 0.467E+02   0.443E+02 -.467E+02 -.491E+02   -.458E+01 0.234E+01 0.239E+01
   -.485E+02 -.407E+02 0.435E+02   0.508E+02 0.431E+02 -.481E+02   -.225E+01 -.235E+01 0.465E+01
   0.448E+02 0.418E+02 -.408E+02   -.470E+02 -.440E+02 0.455E+02   0.219E+01 0.224E+01 -.475E+01
   -.398E+02 0.283E+02 -.441E+02   0.446E+02 -.305E+02 0.463E+02   -.479E+01 0.216E+01 -.224E+01
   0.393E+02 -.445E+02 0.471E+02   -.439E+02 0.469E+02 -.495E+02   0.458E+01 -.235E+01 0.239E+01
   0.486E+02 -.396E+02 0.447E+02   -.508E+02 0.419E+02 -.493E+02   0.221E+01 -.235E+01 0.467E+01
   -.448E+02 0.419E+02 -.409E+02   0.470E+02 -.441E+02 0.456E+02   -.219E+01 0.225E+01 -.475E+01
   -.398E+02 -.443E+02 0.466E+02   0.444E+02 0.467E+02 -.490E+02   -.459E+01 -.235E+01 0.239E+01
   0.376E+02 0.311E+02 -.450E+02   -.424E+02 -.333E+02 0.473E+02   0.478E+01 0.219E+01 -.221E+01
   0.486E+02 0.396E+02 0.446E+02   -.509E+02 -.420E+02 -.493E+02   0.221E+01 0.235E+01 0.466E+01
   -.447E+02 -.419E+02 -.409E+02   0.469E+02 0.441E+02 0.457E+02   -.219E+01 -.225E+01 -.475E+01
   -.397E+02 -.285E+02 -.443E+02   0.445E+02 0.306E+02 0.466E+02   -.478E+01 -.217E+01 -.224E+01
   0.394E+02 0.445E+02 0.469E+02   -.440E+02 -.468E+02 -.493E+02   0.459E+01 0.235E+01 0.238E+01
   0.449E+02 -.417E+02 -.408E+02   -.471E+02 0.440E+02 0.455E+02   0.220E+01 -.224E+01 -.475E+01
   -.484E+02 0.406E+02 0.435E+02   0.506E+02 -.430E+02 -.482E+02   -.224E+01 0.235E+01 0.466E+01
   -.518E+01 0.118E+02 -.107E+03   0.274E+01 -.116E+02 0.113E+03   0.245E+01 -.126E+00 -.548E+01
   -.283E+02 -.555E+01 0.870E+02   0.319E+02 0.672E+01 -.914E+02   -.360E+01 -.116E+01 0.444E+01
   -.326E+01 -.165E+02 -.102E+03   0.573E+01 0.165E+02 0.108E+03   -.247E+01 0.358E-01 -.547E+01
   0.282E+02 0.576E+01 0.869E+02   -.318E+02 -.695E+01 -.913E+02   0.361E+01 0.119E+01 0.442E+01
   -.326E+01 0.166E+02 -.103E+03   0.574E+01 -.165E+02 0.108E+03   -.248E+01 -.352E-01 -.547E+01
   0.283E+02 -.612E+01 0.865E+02   -.320E+02 0.732E+01 -.909E+02   0.363E+01 -.120E+01 0.440E+01
   -.522E+01 -.118E+02 -.107E+03   0.278E+01 0.116E+02 0.113E+03   0.245E+01 0.127E+00 -.548E+01
   -.285E+02 0.597E+01 0.866E+02   0.321E+02 -.715E+01 -.910E+02   -.362E+01 0.118E+01 0.442E+01
   -.836E+02 0.307E+02 0.539E+01   0.879E+02 -.344E+02 -.683E+01   -.429E+01 0.367E+01 0.145E+01
   0.910E+02 -.257E+02 0.200E+01   -.957E+02 0.289E+02 -.112E+01   0.473E+01 -.327E+01 -.883E+00
   0.231E+01 -.815E+02 0.297E+02   -.349E+01 0.859E+02 -.333E+02   0.119E+01 -.436E+01 0.368E+01
   0.195E+01 0.877E+02 -.247E+02   -.890E+00 -.924E+02 0.278E+02   -.106E+01 0.477E+01 -.316E+01
   -.912E+02 0.254E+02 0.238E+01   0.960E+02 -.286E+02 -.150E+01   -.474E+01 0.326E+01 -.880E+00
   0.838E+02 -.309E+02 0.527E+01   -.881E+02 0.346E+02 -.670E+01   0.430E+01 -.366E+01 0.144E+01
   0.150E+01 -.872E+02 -.250E+02   -.420E+00 0.919E+02 0.282E+02   -.109E+01 -.474E+01 -.319E+01
   0.193E+01 0.819E+02 0.295E+02   -.310E+01 -.863E+02 -.331E+02   0.118E+01 0.438E+01 0.366E+01
   0.847E+02 0.305E+02 0.448E+01   -.890E+02 -.341E+02 -.588E+01   0.435E+01 0.360E+01 0.141E+01
   -.902E+02 -.260E+02 0.143E+01   0.949E+02 0.294E+02 -.509E+00   -.469E+01 -.333E+01 -.924E+00
   -.181E+01 0.813E+02 0.300E+02   0.299E+01 -.856E+02 -.337E+02   -.118E+01 0.435E+01 0.368E+01
   -.170E+01 -.878E+02 -.248E+02   0.642E+00 0.926E+02 0.279E+02   0.106E+01 -.477E+01 -.315E+01
   0.904E+02 0.261E+02 0.144E+01   -.951E+02 -.294E+02 -.529E+00   0.470E+01 0.331E+01 -.908E+00
   -.850E+02 -.300E+02 0.418E+01   0.894E+02 0.336E+02 -.557E+01   -.437E+01 -.359E+01 0.139E+01
   -.145E+01 -.817E+02 0.298E+02   0.261E+01 0.860E+02 -.335E+02   -.116E+01 -.438E+01 0.366E+01
   -.125E+01 0.873E+02 -.251E+02   0.167E+00 -.921E+02 0.283E+02   0.108E+01 0.474E+01 -.319E+01
   -.727E+00 0.273E+02 -.870E+02   -.390E+00 -.306E+02 0.916E+02   0.112E+01 0.335E+01 -.462E+01
   -.310E+01 -.298E+02 0.840E+02   0.423E+01 0.335E+02 -.884E+02   -.113E+01 -.369E+01 0.437E+01
   0.115E+01 -.276E+02 -.867E+02   -.300E-01 0.309E+02 0.913E+02   -.112E+01 -.335E+01 -.462E+01
   0.329E+01 0.298E+02 0.840E+02   -.442E+01 -.335E+02 -.884E+02   0.113E+01 0.369E+01 0.437E+01
   -.254E+01 0.295E+02 0.846E+02   0.364E+01 -.332E+02 -.890E+02   -.111E+01 0.366E+01 0.440E+01
   -.403E+00 -.275E+02 -.866E+02   -.728E+00 0.309E+02 0.912E+02   0.113E+01 -.338E+01 -.460E+01
   0.848E+00 0.278E+02 -.863E+02   0.286E+00 -.312E+02 0.909E+02   -.113E+01 0.338E+01 -.460E+01
   0.270E+01 -.295E+02 0.847E+02   -.380E+01 0.331E+02 -.891E+02   0.111E+01 -.366E+01 0.440E+01
   0.214E+02 -.839E+02 -.725E+01   -.247E+02 0.886E+02 0.640E+01   0.329E+01 -.474E+01 0.852E+00
   -.301E+02 0.796E+02 -.697E+01   0.337E+02 -.839E+02 0.835E+01   -.368E+01 0.430E+01 -.138E+01
   -.692E+02 0.292E+02 0.405E+02   0.725E+02 -.313E+02 -.450E+02   -.322E+01 0.207E+01 0.449E+01
   0.941E+02 0.466E+00 -.236E+02   -.989E+02 0.447E+00 0.268E+02   0.479E+01 -.913E+00 -.318E+01
   0.295E+02 -.796E+02 -.689E+01   -.331E+02 0.839E+02 0.827E+01   0.368E+01 -.429E+01 -.139E+01
   -.238E+02 0.825E+02 -.741E+01   0.270E+02 -.872E+02 0.656E+01   -.329E+01 0.474E+01 0.859E+00
   0.703E+02 0.286E+02 0.413E+02   -.736E+02 -.306E+02 -.458E+02   0.330E+01 0.198E+01 0.447E+01
   -.946E+02 0.109E+01 -.236E+02   0.994E+02 -.200E+00 0.268E+02   -.481E+01 -.893E+00 -.315E+01
   -.297E+02 -.804E+02 -.628E+01   0.333E+02 0.847E+02 0.762E+01   -.363E+01 -.434E+01 -.135E+01
   0.223E+02 0.828E+02 -.621E+01   -.256E+02 -.874E+02 0.531E+01   0.337E+01 0.468E+01 0.897E+00
   0.703E+02 -.286E+02 0.413E+02   -.736E+02 0.306E+02 -.458E+02   0.330E+01 -.198E+01 0.447E+01
   -.944E+02 -.868E+00 -.238E+02   0.992E+02 -.315E-01 0.270E+02   -.479E+01 0.904E+00 -.317E+01
   -.243E+02 -.817E+02 -.661E+01   0.277E+02 0.864E+02 0.572E+01   -.335E+01 -.470E+01 0.891E+00
   0.289E+02 0.807E+02 -.589E+01   -.325E+02 -.851E+02 0.723E+01   0.362E+01 0.436E+01 -.134E+01
   -.692E+02 -.293E+02 0.405E+02   0.724E+02 0.313E+02 -.450E+02   -.322E+01 -.207E+01 0.449E+01
   0.944E+02 -.737E+00 -.234E+02   -.992E+02 -.160E+00 0.265E+02   0.480E+01 0.898E+00 -.316E+01
   -.789E+01 -.639E+00 -.502E+02   0.127E+02 0.708E+00 0.473E+02   -.477E+01 -.704E-01 0.284E+01
   0.721E+02 0.285E+02 -.313E+02   -.754E+02 -.323E+02 0.293E+02   0.331E+01 0.387E+01 0.210E+01
   0.593E+02 -.364E+02 -.456E+02   -.617E+02 0.413E+02 0.452E+02   0.243E+01 -.491E+01 0.403E+00
   0.133E+02 0.846E+01 -.891E+02   -.123E+02 -.957E+01 0.944E+02   -.107E+01 0.112E+01 -.525E+01
   -.764E+02 -.397E+02 -.404E+02   0.768E+02 0.390E+02 0.407E+02   -.410E+00 0.765E+00 -.344E+00
   0.544E+02 0.680E+02 0.642E+02   -.547E+02 -.674E+02 -.646E+02   0.296E+00 -.699E+00 0.440E+00
   0.754E+02 0.320E+02 -.340E+02   -.758E+02 -.313E+02 0.343E+02   0.422E+00 -.759E+00 -.328E+00
   -.551E+02 -.681E+02 0.644E+02   0.553E+02 0.674E+02 -.648E+02   -.301E+00 0.703E+00 0.436E+00
   0.752E+02 -.320E+02 -.342E+02   -.757E+02 0.312E+02 0.345E+02   0.420E+00 0.763E+00 -.331E+00
   -.550E+02 0.681E+02 0.643E+02   0.553E+02 -.674E+02 -.647E+02   -.300E+00 -.703E+00 0.437E+00
   0.544E+02 -.680E+02 0.642E+02   -.547E+02 0.674E+02 -.646E+02   0.295E+00 0.697E+00 0.440E+00
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   -.207E+03 -.105E+01 0.181E+03   0.206E+03 0.138E+02 -.205E+03   0.975E+00 -.128E+02 0.239E+02
   0.201E+03 0.754E+02 -.546E+02   -.205E+03 -.916E+02 0.750E+02   0.369E+01 0.162E+02 -.205E+02
   0.842E+02 -.150E+03 0.782E+02   -.105E+03 0.152E+03 -.938E+02   0.209E+02 -.221E+01 0.156E+02
   -.650E+02 0.163E+03 -.120E+03   0.840E+02 -.167E+03 0.138E+03   -.190E+02 0.388E+01 -.177E+02
   0.199E+03 0.141E+01 0.189E+03   -.198E+03 0.115E+02 -.213E+03   -.946E+00 -.130E+02 0.238E+02
   -.205E+03 0.776E+02 -.540E+02   0.208E+03 -.939E+02 0.743E+02   -.381E+01 0.164E+02 -.203E+02
   -.861E+02 -.152E+03 0.784E+02   0.107E+03 0.154E+03 -.941E+02   -.208E+02 -.243E+01 0.157E+02
   0.619E+02 0.162E+03 -.118E+03   -.811E+02 -.166E+03 0.135E+03   0.192E+02 0.360E+01 -.175E+02
   0.199E+03 -.145E+01 0.189E+03   -.198E+03 -.115E+02 -.213E+03   -.955E+00 0.130E+02 0.238E+02
   -.204E+03 -.771E+02 -.543E+02   0.207E+03 0.934E+02 0.747E+02   -.373E+01 -.163E+02 -.204E+02
   -.664E+02 -.160E+03 -.119E+03   0.855E+02 0.164E+03 0.136E+03   -.192E+02 -.366E+01 -.176E+02
   0.828E+02 0.153E+03 0.799E+02   -.104E+03 -.156E+03 -.956E+02   0.208E+02 0.250E+01 0.157E+02
   -.206E+03 0.101E+01 0.181E+03   0.205E+03 -.138E+02 -.205E+03   0.975E+00 0.128E+02 0.239E+02
   0.202E+03 -.759E+02 -.542E+02   -.206E+03 0.921E+02 0.746E+02   0.378E+01 -.162E+02 -.204E+02
   -.658E+02 0.163E+00 -.633E+03   0.669E+02 -.180E+00 0.646E+03   -.101E+01 0.167E-01 -.130E+02
 -----------------------------------------------------------------------------------------------
   0.196E+01 -.175E-01 0.365E+02   0.155E-11 0.310E-12 0.125E-11   -.195E+01 0.197E-01 -.365E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00194      2.60998      0.07494         0.001315     -0.001678      0.001916
      0.00097     16.41476      0.07437         0.002356      0.001416      0.001105
      9.54577      9.51271     16.86665        -0.003662      0.000555     -0.001422
      6.94452     19.02502      9.69026         0.000228     -0.001298      0.000688
     12.14556      0.00048      9.68673         0.000380      0.000368     -0.000263
      7.19242      9.51308      0.01637        -0.004699     -0.001222     -0.002176
     11.91948      9.51188      0.00024        -0.014667      0.000186     -0.005038
      0.00456     19.02466      2.68997         0.004173      0.000711     -0.004409
      0.00066     19.02525     16.98405         0.001460     -0.000228     -0.001817
      9.54578      2.59612      9.76004        -0.000024     -0.003676      0.000423
      9.54451     16.42906      9.75870        -0.001120      0.004230      0.001502
      9.56397      9.51224      2.80085        -0.007653      0.000063     -0.002492
     14.55728      2.10741      5.14290         0.002590      0.004741     -0.000500
      4.41873     16.99190     14.28383         0.001304     -0.003793      0.005779
      4.52987     16.91322      5.13958        -0.001750     -0.003007      0.003390
     14.67358      2.03143     14.28325        -0.001114      0.002290      0.005188
      4.41979      2.03510     14.28231         0.001607      0.003881      0.005413
     14.55884     16.91655      5.14151         0.002688     -0.004351     -0.000724
      4.52946      2.11170      5.13907        -0.001629      0.002688      0.003414
     14.67146     16.99304     14.28066        -0.000759     -0.002253      0.004905
     11.43238      5.05775      5.09713        -0.000220     -0.008479      0.000753
      7.43339     13.92223     14.22089        -0.001309      0.000084      0.002342
     14.46334      5.09455      2.04723        -0.004671      0.001647      0.002605
      4.45531     13.94909     17.31563         0.002684     -0.001770      0.003269
      7.65760     13.96718      5.11501        -0.000453      0.003910     -0.001800
     11.65768      5.09995     14.21747         0.001269     -0.003593     -0.001239
      4.64280      5.10498      2.04958         0.001334     -0.000711      0.004795
     14.63338     13.95126     17.31391        -0.003438      0.000320      0.002196
      7.43450      5.10471     14.22348        -0.001404      0.000152      0.002680
     11.43458     13.96510      5.10013         0.000003      0.008481      0.001042
      4.64140     13.91959      2.04993         0.001157      0.000648      0.004232
     14.63252      5.07501     17.31439        -0.003246     -0.000048      0.002331
      7.65712      5.05812      5.11667         0.000284     -0.003912     -0.001267
     11.65460     13.92538     14.22111         0.001897      0.004168     -0.000976
      4.45449      5.07594     17.31628         0.002873      0.001376      0.002921
     14.46149     13.92992      2.04605        -0.004345     -0.002208      0.001979
     10.82426      7.24056      4.49062         0.002896     -0.006707     -0.002020
      8.47796     12.16563     15.31221         0.000442      0.005682      0.003116
      8.30160     11.80473      4.50394        -0.001061      0.001847     -0.009365
     10.60850      6.85011     15.30525         0.001671     -0.002035      0.002384
      8.30228      7.21971      4.50390        -0.000843     -0.001753     -0.008914
     10.60165     12.18090     15.31643         0.000181      0.001995      0.005150
     10.82440     11.78364      4.49104         0.002421      0.006976     -0.001569
      8.48491      6.85393     15.32411         0.002236     -0.006088      0.004879
     13.55687      1.06154      6.89513        -0.008048     -0.005829     -0.000364
      5.27698     17.86659     12.33168        -0.002041     -0.000927      0.003849
     16.34998      4.09314      1.08466         0.000283     -0.007714     -0.003759
      2.64184     14.77830     18.26579        -0.000267      0.001478      0.003396
     13.81746      1.16090     12.32736         0.001300     -0.001193     -0.000915
      5.52717     17.96167      6.90140         0.007789      0.005016      0.000877
      2.64906      4.23416     18.27493         0.001305     -0.004485      0.004199
     16.35485     14.92043      1.09095         0.000411      0.004784     -0.002553
      5.50481      1.07691      6.91161         0.004447     -0.000999      0.002082
     13.78945     17.88450     12.34203        -0.003782      0.004865     -0.000437
      2.74046     14.92690      1.08230         0.002156      0.005485     -0.000660
     16.44862      4.24806     18.26533         0.000391     -0.002364      0.002325
      5.29452      1.14754     12.33998         0.003886     -0.000509      0.003854
     13.59157     17.94141      6.91173        -0.003189      0.002194      0.001910
      2.73607      4.10837      1.08932         0.001973     -0.003343      0.000973
     16.44082     14.79107     18.27359        -0.001813      0.005123      0.003282
     16.36952      1.15351      4.24172         0.000113     -0.001022     -0.004262
      2.64725     17.99776     15.39649        -0.000724     -0.005229      0.003596
      2.72667     17.86601      4.24061         0.005344     -0.002243     -0.004679
     16.44263      1.02695     15.39789         0.002949      0.003527      0.005297
      2.63974      1.03750     15.38028        -0.001805      0.005745      0.000322
     16.36490     17.87746      4.23167        -0.000342      0.001536     -0.006461
      2.73097      1.15232      4.23175         0.006154      0.001401     -0.006586
     16.45020     17.98883     15.38020         0.003827     -0.004110      0.000895
     10.66115      4.24938      7.10727         0.004177     -0.000969      0.000671
      8.47512     14.97753     12.50452        -0.003052      0.006639     -0.000444
     12.99125      6.56237      0.79876        -0.002340      0.008267      0.006158
      5.29825     12.10725     18.22893         0.003872      0.002010     -0.003043
     10.61418      4.04345     12.50656         0.004390     -0.010017     -0.001794
      8.42671     14.77712      7.10862        -0.003510      0.004311      0.004512
      6.10051      6.59501      0.82407         0.007242     -0.008048      0.002161
     13.80088     12.09999     18.21108        -0.000469     -0.002082     -0.004149
      8.46396      4.06879     12.49570        -0.005444     -0.003278     -0.001667
     10.63801     14.80519      7.09184         0.000088      0.004492     -0.001945
      6.10001     12.42976      0.82430         0.006878      0.008044      0.001372
     13.79452      6.92209     18.21465        -0.002143      0.002142     -0.004196
      8.44498      4.22531      7.09792         0.000008     -0.007241      0.002698
     10.62897     14.95357     12.49194         0.006954      0.005284     -0.002889
     12.99034     12.46211      0.79853        -0.001973     -0.007920      0.005475
      5.29096      6.92316     18.22510         0.002347     -0.002247     -0.002731
      7.92579      9.53150      5.94327         0.012340     -0.001129      0.000767
      6.32255      8.74556      6.09210        -0.013398      0.019709      0.008364
      6.49673     10.49752      6.43040        -0.024039     -0.017418      0.000613
      7.19491      9.29345      7.56035        -0.025619     -0.000891      0.005754
     12.87799      5.21534      3.50868        -0.004164      0.000735     -0.003162
      6.00839     13.79290     15.83571         0.003843     -0.001337     -0.002366
      6.22010     13.80208      3.52003         0.004959     -0.003212     -0.003521
     13.08112      5.22844     15.83225        -0.003845      0.001823     -0.003145
      6.22073      5.22248      3.52041         0.005173      0.002514     -0.003969
     13.08007     13.79733     15.83360        -0.003231     -0.002920     -0.002116
      6.00861      5.23310     15.83729         0.003859     -0.000171     -0.002891
     12.87788     13.80884      3.50914        -0.004947     -0.002305     -0.001728
     12.93919      3.52134      5.27550        -0.004031     -0.002677      0.012412
      5.99261     15.52574     14.10610        -0.003449      0.000317      0.004572
     14.64736      3.51726      3.51525         0.003710     -0.009195     -0.000729
      4.28904     15.52635     15.86354        -0.006711     -0.001496     -0.004071
      6.14846     15.50115      5.28167         0.003808      0.000887      0.009335
     13.09869      3.49621     14.10437         0.002870     -0.005495      0.000756
      4.28947      3.49952     15.86313        -0.005531      0.000878     -0.004448
     14.64778     15.50626      3.51481         0.002808      0.008857     -0.000646
      6.14864      3.52335      5.28203         0.004544     -0.000248      0.008018
     13.09624     15.52856     14.10439         0.002760      0.005393      0.001492
      4.44669     15.49900      3.51553        -0.003805      0.002772     -0.004508
     14.80129      3.49717     15.86296         0.007796     -0.001800     -0.003131
      5.99352      3.50139     14.10625        -0.004523     -0.001681      0.005026
     12.94074     15.50256      5.27627        -0.002350      0.001987      0.010302
      4.44686      3.52617      3.51576        -0.003712     -0.001695     -0.004835
     14.80016     15.52862     15.86173         0.003545      0.000097     -0.005406
     14.08762      2.97676      4.68322         0.006731     -0.005872     -0.002473
      4.85651     16.08876     14.70990         0.001378      0.008189      0.002111
      5.00161     16.04279      4.68437        -0.000101      0.003117     -0.001951
     14.23475      2.93416     14.70903         0.002624     -0.012233      0.001034
      4.85742      2.93789     14.70927         0.000180     -0.007945      0.001930
     14.08892     16.04680      4.68297         0.005951      0.004537     -0.002864
      5.00155      2.98223      4.68447        -0.000042     -0.003543     -0.001941
     14.23272     16.09090     14.70777         0.002272      0.012670     -0.000729
     12.34397      4.63881      4.67106        -0.005942     -0.005657      0.001729
      6.55194     14.37131     14.67877         0.001772      0.001428     -0.000443
     14.03236      4.64554      2.94309         0.002814      0.001468     -0.006200
      4.87549     14.37938     16.40792         0.003976      0.004870      0.004933
      6.74714     14.38260      4.68324         0.007956     -0.000453     -0.001137
     12.53835      4.65000     14.67582         0.000473     -0.001576     -0.001842
      5.06717      4.65502      2.94825        -0.002447      0.000367     -0.005364
     14.21313     14.38248     16.40662        -0.003132      0.004999      0.001657
      6.55259      4.65538     14.68020         0.002070      0.001460      0.001356
     12.34507     14.38491      4.67250        -0.006201      0.007464      0.002575
      5.06649     14.36980      2.94813        -0.003921      0.000101     -0.006476
     14.21351      4.64351     16.40668        -0.003446     -0.004524      0.001760
      6.74749      4.64197      4.68391         0.007182      0.000654     -0.001271
     12.53634     14.37527     14.67746        -0.001737     -0.001094     -0.000974
      4.87537      4.64619     16.40861         0.004712     -0.004524      0.004077
     14.03185     14.37846      2.94274         0.002441     -0.000383     -0.005716
     12.22480      6.38612      2.90947        -0.005802     -0.006358      0.001317
      6.61662     12.63085     16.47673        -0.000100      0.011231     -0.008076
      6.88290     12.63233      2.92685        -0.001939      0.005799      0.002383
     12.47237      6.39135     16.46832         0.002102     -0.003819     -0.004736
      6.88342      6.39222      2.92692        -0.002018     -0.006541      0.002253
     12.47186     12.63473     16.47098         0.001890      0.002837     -0.001969
     12.22447     12.63823      2.90967        -0.006067      0.008367      0.002571
      6.61658      6.39466     16.47958         0.000165     -0.009123     -0.004779
     12.36733      2.92384      6.48367        -0.001159     -0.004860     -0.005029
      6.59756     16.14113     12.92218        -0.000302     -0.003714      0.004452
     15.84582      2.90636      2.92717        -0.003287     -0.002269      0.000322
      3.13371     16.12226     16.52640         0.006834     -0.004918      0.002317
     12.49386      2.88193     12.92044         0.001780      0.002130      0.004076
      6.71882     16.10137      6.48844         0.000882      0.002302     -0.000586
      3.13410      2.90227     16.52451         0.007274      0.006684      0.001654
     15.84592     16.11673      2.92586        -0.005079      0.000003      0.002230
      6.71798      2.92125      6.48843        -0.001276     -0.000540     -0.002145
     12.48943     16.14102     12.92048        -0.001618     -0.001833      0.004079
      3.24872     16.11149      2.92539         0.009367     -0.004658      0.002084
     15.95680      2.90268     16.52672        -0.010006      0.005122      0.001224
      6.59953      2.88736     12.92218         0.003875      0.006538      0.005351
     12.37102     16.10251      6.48426         0.001848      0.007192     -0.006442
      3.24883      2.91445      2.92512         0.009601      0.004202      0.001240
     15.95595     16.12416     16.52368        -0.007817     -0.005654      0.001805
     11.26736      7.23571      3.50099        -0.004655      0.005307      0.005210
      7.80005     11.96408     16.13542         0.013305     -0.003583     -0.004223
      7.85371     11.79538      3.51666         0.004063     -0.000764     -0.004463
     11.28894      7.05687     16.12508        -0.013486      0.004225     -0.003850
      7.85425      7.22913      3.51666         0.004949      0.000754     -0.004074
     11.28560     11.97160     16.13269        -0.013299     -0.003544     -0.004196
     11.26720     11.78862      3.50129        -0.005562     -0.006896      0.005329
      7.80323      7.05848     16.14342         0.011776      0.002770     -0.003084
     12.75854      1.75099      7.15088        -0.004591     -0.010999      0.001336
      6.15709     17.24918     12.17752         0.002300      0.002236     -0.004549
     16.55790      3.28185      1.77604         0.004492     -0.001506     -0.009242
      2.45233     15.66493     17.66815         0.000399     -0.004802     -0.002888
     12.93573      1.77617     12.17396        -0.000252     -0.007423     -0.009203
      6.32723     17.27372      7.15584         0.001348      0.009338      0.000486
      2.45597      3.35261     17.67094         0.000760      0.003386      0.000960
     16.56028     15.73591      1.77810         0.005424      0.000476     -0.011765
      6.31452      1.75569      7.16044        -0.003104     -0.012933      0.003044
     12.91790     17.25683     12.18098         0.002660      0.008599     -0.001905
      2.53476     15.73802      1.77460        -0.000502     -0.002619     -0.009281
     16.63813      3.36101     17.66821        -0.002908      0.004578     -0.004383
      6.16825      1.77300     12.18150        -0.003145     -0.007040     -0.000489
     12.77883     17.26561      7.15875         0.002574      0.007206     -0.001753
      2.53271      3.29317      1.77751        -0.001383      0.004031     -0.009358
     16.63394     15.67290     17.66994         0.000079     -0.001435      0.000546
     16.56724      1.78561      3.38092         0.001559     -0.004006     -0.001979
      2.45136     17.30246     16.20602        -0.002270      0.005740      0.001550
      2.52888     17.23367      3.37992         0.000739      0.001246     -0.003869
     16.63898      1.72232     16.20724         0.003782     -0.004680      0.001956
      2.44803      1.72653     16.19615        -0.005587     -0.002624      0.000526
     16.56507     17.24087      3.37474         0.002370      0.006213     -0.002991
      2.53100      1.78897      3.37474         0.001670     -0.001716     -0.002658
     16.64223     17.29976     16.19593         0.007183      0.003536      0.001496
     11.28170      3.37069      7.25487        -0.003932      0.003320      0.003759
      7.78294     15.77785     12.26162         0.013548     -0.002774      0.000817
     12.38879      6.92641      1.62425        -0.003999     -0.003111     -0.001443
      6.18541     11.94102     17.62418         0.002159     -0.007669      0.005678
     11.30739      3.24454     12.26166        -0.014083      0.002174      0.000883
      7.80618     15.65565      7.25752         0.004284     -0.001728      0.006980
      6.71665      6.94260      1.64640        -0.001972      0.003789     -0.001447
     12.91018     11.93757     17.61059         0.003992     -0.004688      0.006195
      7.77951      3.26036     12.25765         0.012760      0.009804     -0.000701
     11.27317     15.67187      7.24717        -0.006845      0.003744      0.006241
      6.71621     12.08199      1.64645        -0.001074     -0.003007     -0.001064
     12.90658      7.08656     17.61061         0.001980      0.006124      0.008018
      7.81373      3.35550      7.25223         0.008281     -0.003609      0.006820
     11.31127     15.76420     12.25489        -0.012173     -0.009387     -0.000937
     12.38814     12.09816      1.62424        -0.005800      0.000456     -0.000960
      6.18123      7.08672     17.62424         0.002347      0.007582      0.001836
      6.98209      9.51694      6.50787         0.010055      0.000604     -0.000192
     10.92665      8.19126      2.62317        -0.010618      0.001144      0.000463
      8.04860     10.96173     17.00243         0.000947     -0.003837     -0.001612
      8.19872     10.83693      2.64234        -0.003854     -0.006329     -0.003848
     11.04363      8.06455     16.98660        -0.003962      0.002278      0.003772
      8.19914      8.18756      2.64228        -0.003222      0.007789     -0.004058
     11.04265     10.96316     16.99432        -0.004555     -0.001253      0.005131
     10.92628     10.83320      2.62340        -0.009983     -0.000901      0.000676
      8.04958      8.06159     17.01050         0.001008      0.002489      0.000458
     11.97980      1.52671      8.22984        -0.004687     -0.003887      0.002460
      6.99957     17.50855     11.15697        -0.000044      0.004946     -0.001568
     17.61684      2.46826      1.57531         0.003276     -0.006170     -0.003902
      1.44422     16.49843     17.98723        -0.005411      0.004422      0.004795
     12.09303      1.51689     11.15362         0.001470     -0.006441     -0.003044
      7.10766     17.49892      8.23336         0.003887      0.004808      0.004107
      1.44621      2.51907     17.98578        -0.004582     -0.005549      0.002548
     17.61824     16.54971      1.57465         0.004321      0.004625     -0.004161
      7.09585      1.52385      8.23537         0.001919     -0.003030      0.003388
     12.07548     17.50880     11.15809        -0.002124      0.005688     -0.003560
      1.47680     16.55337      1.57483         0.000541      0.003227     -0.005752
     17.64616      2.52767     17.98790         0.006866     -0.004131      0.004663
      7.01094      1.51873     11.15945         0.002429     -0.004181     -0.000976
     11.99828     17.49906      8.23361        -0.004187      0.003433      0.003562
      1.47552      2.47782      1.57512         0.000444     -0.002531     -0.006028
     17.64392     16.50612     17.98521         0.005151      0.004171      0.002723
     17.62213      1.53078      2.58010         0.004593     -0.003800     -0.003655
      1.44482     17.52225     17.07547        -0.004346     -0.000161      0.001115
      1.47385     17.49053      2.58001        -0.001673      0.004990     -0.006945
     17.64551      1.50317     17.07686         0.005444     -0.001044      0.002048
      1.44255      1.50295     17.06541        -0.003480     -0.001005     -0.001250
     17.62097     17.49292      2.57404         0.002601      0.003994     -0.004091
      1.47496      1.53499      2.57498        -0.000536     -0.004480     -0.008378
     17.64771     17.52274     17.06532         0.005491      0.000903     -0.000102
     11.05631      2.54206      8.29356        -0.001746     -0.003429      0.002160
      8.01819     16.58905     11.20997        -0.001749      0.003558     -0.000770
     11.60873      8.02636      1.46026        -0.007351      0.009813      0.002489
      7.04199     10.94912     17.93277         0.001118     -0.004351     -0.001355
     11.07278      2.43448     11.20899         0.002307     -0.004958     -0.002565
      8.03252     16.48478      8.29540         0.001440      0.004738      0.005248
      7.50693      8.03447      1.48323         0.001049      0.003063     -0.005195
     12.05555     10.94430     17.91744        -0.002581     -0.001832      0.002766
      8.01986      2.44913     11.20774         0.000565     -0.002503     -0.001686
     11.05575     16.50085      8.28807        -0.003777      0.004006      0.001772
      7.50657     10.99022      1.48323         0.000526     -0.002725     -0.005440
     12.05192      8.08084     17.91485        -0.002369      0.001020      0.002350
      8.03411      2.52588      8.29163         0.002241     -0.006738      0.004475
     11.06970     16.57500     11.20509         0.000468      0.004804     -0.003732
     11.60804     10.99812      1.46035        -0.006581     -0.007951      0.002961
      7.03813      8.07731     17.93549         0.001282      0.004700     -0.001353
      9.60883      9.51207      4.69032         0.019716     -0.000206      0.009278
 -----------------------------------------------------------------------------------
    total drift:                                0.002850      0.002114      0.001322


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1818.04916137 eV

  energy  without entropy=    -1818.04916137  energy(sigma->0) =    -1818.04916137
 


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


    POTLOK:  cpu time    0.7660: real time    0.7663


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


 stress matrix after NEB project (eV)
      1.05165      0.02773     -0.18781
      0.02773     -0.06047     -0.00314
     -0.18781     -0.00314     -1.58908
  FORCES: max atom, RMS     0.029692    0.008238
  FORCE total and by dimension    0.132319    0.025619
  Stress total and by dimension    1.925333    1.589082
 writing wavefunctions
     LOOP+:  cpu time  128.9157: real time  129.8171
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.157   0.155   0.054   0.366
  2        0.157   0.155   0.054   0.366
  3        0.162   0.164   0.058   0.384
  4        0.156   0.154   0.053   0.363
  5        0.156   0.154   0.053   0.363
  6        0.156   0.156   0.054   0.365
  7        0.156   0.156   0.054   0.366
  8        0.153   0.148   0.050   0.352
  9        0.162   0.165   0.058   0.385
 10        0.157   0.155   0.054   0.366
 11        0.157   0.155   0.054   0.366
 12        0.500   0.718   8.234   9.452
 13        0.652   0.046   0.000   0.697
 14        0.651   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.698
 16        0.651   0.045   0.000   0.696
 17        0.651   0.045   0.000   0.696
 18        0.652   0.046   0.000   0.698
 19        0.652   0.046   0.000   0.698
 20        0.651   0.045   0.000   0.696
 21        0.650   0.046   0.000   0.696
 22        0.651   0.045   0.000   0.696
 23        0.649   0.045   0.000   0.695
 24        0.653   0.046   0.000   0.699
 25        0.650   0.046   0.000   0.696
 26        0.651   0.045   0.000   0.697
 27        0.649   0.045   0.000   0.695
 28        0.653   0.046   0.000   0.699
 29        0.651   0.045   0.000   0.696
 30        0.650   0.046   0.000   0.696
 31        0.649   0.045   0.000   0.695
 32        0.653   0.046   0.000   0.699
 33        0.650   0.046   0.000   0.696
 34        0.651   0.045   0.000   0.697
 35        0.653   0.046   0.000   0.699
 36        0.650   0.045   0.000   0.695
 37        0.638   0.049   0.000   0.687
 38        0.648   0.047   0.000   0.695
 39        0.639   0.049   0.000   0.688
 40        0.648   0.047   0.000   0.695
 41        0.639   0.049   0.000   0.688
 42        0.648   0.047   0.000   0.695
 43        0.638   0.049   0.000   0.687
 44        0.648   0.047   0.000   0.695
 45        0.649   0.047   0.000   0.696
 46        0.648   0.047   0.000   0.694
 47        0.647   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.696
 51        0.648   0.047   0.000   0.695
 52        0.647   0.047   0.000   0.694
 53        0.649   0.047   0.000   0.696
 54        0.648   0.047   0.000   0.694
 55        0.647   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.647   0.047   0.000   0.694
 60        0.648   0.047   0.000   0.695
 61        0.648   0.047   0.000   0.695
 62        0.649   0.047   0.000   0.696
 63        0.648   0.047   0.000   0.694
 64        0.649   0.047   0.000   0.696
 65        0.649   0.047   0.000   0.696
 66        0.648   0.047   0.000   0.694
 67        0.648   0.047   0.000   0.694
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.694
 70        0.648   0.047   0.000   0.695
 71        0.645   0.048   0.000   0.693
 72        0.647   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.648   0.047   0.000   0.694
 75        0.645   0.048   0.000   0.693
 76        0.647   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.645   0.048   0.000   0.693
 80        0.647   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.694
 82        0.648   0.047   0.000   0.695
 83        0.645   0.048   0.000   0.693
 84        0.647   0.047   0.000   0.694
 85        0.629   0.046   0.000   0.675
 86        0.640   0.043   0.000   0.683
 87        0.640   0.043   0.000   0.683
 88        0.641   0.043   0.000   0.684
 89        0.859   1.765   0.000   2.624
 90        0.861   1.775   0.000   2.637
 91        0.858   1.764   0.000   2.622
 92        0.862   1.777   0.000   2.638
 93        0.858   1.764   0.000   2.622
 94        0.862   1.777   0.000   2.638
 95        0.861   1.775   0.000   2.636
 96        0.859   1.765   0.000   2.624
 97        0.860   1.770   0.000   2.630
 98        0.859   1.766   0.000   2.625
 99        0.858   1.764   0.000   2.622
100        0.861   1.775   0.000   2.636
101        0.860   1.770   0.000   2.631
102        0.859   1.767   0.000   2.626
103        0.861   1.775   0.000   2.636
104        0.858   1.764   0.000   2.622
105        0.860   1.770   0.000   2.630
106        0.859   1.767   0.000   2.626
107        0.858   1.762   0.000   2.620
108        0.861   1.775   0.000   2.636
109        0.859   1.766   0.000   2.625
110        0.860   1.770   0.000   2.629
111        0.858   1.763   0.000   2.621
112        0.861   1.775   0.000   2.637
113        0.865   1.779   0.000   2.644
114        0.864   1.777   0.000   2.641
115        0.865   1.779   0.000   2.644
116        0.864   1.777   0.000   2.641
117        0.864   1.777   0.000   2.641
118        0.865   1.779   0.000   2.644
119        0.866   1.779   0.000   2.644
120        0.864   1.777   0.000   2.641
121        0.865   1.778   0.000   2.643
122        0.864   1.778   0.000   2.641
123        0.863   1.772   0.000   2.635
124        0.867   1.787   0.000   2.654
125        0.866   1.778   0.000   2.644
126        0.864   1.779   0.000   2.643
127        0.862   1.771   0.000   2.633
128        0.867   1.787   0.000   2.655
129        0.864   1.778   0.000   2.641
130        0.865   1.778   0.000   2.643
131        0.862   1.771   0.000   2.633
132        0.867   1.787   0.000   2.655
133        0.866   1.778   0.000   2.644
134        0.864   1.779   0.000   2.643
135        0.867   1.787   0.000   2.654
136        0.863   1.773   0.000   2.636
137        0.859   1.790   0.000   2.649
138        0.862   1.801   0.000   2.662
139        0.859   1.789   0.000   2.648
140        0.862   1.802   0.000   2.664
141        0.859   1.789   0.000   2.647
142        0.862   1.802   0.000   2.664
143        0.859   1.790   0.000   2.649
144        0.861   1.800   0.000   2.662
145        0.860   1.797   0.000   2.657
146        0.860   1.796   0.000   2.655
147        0.859   1.792   0.000   2.651
148        0.862   1.802   0.000   2.664
149        0.860   1.796   0.000   2.656
150        0.860   1.798   0.000   2.658
151        0.862   1.802   0.000   2.664
152        0.859   1.792   0.000   2.651
153        0.860   1.798   0.000   2.658
154        0.860   1.796   0.000   2.656
155        0.858   1.791   0.000   2.649
156        0.862   1.802   0.000   2.664
157        0.860   1.796   0.000   2.655
158        0.860   1.797   0.000   2.657
159        0.858   1.791   0.000   2.650
160        0.862   1.802   0.000   2.664
161        0.868   1.771   0.000   2.640
162        0.868   1.776   0.000   2.644
163        0.868   1.770   0.000   2.638
164        0.868   1.776   0.000   2.644
165        0.868   1.770   0.000   2.638
166        0.868   1.776   0.000   2.644
167        0.868   1.771   0.000   2.640
168        0.868   1.776   0.000   2.643
169        0.867   1.771   0.000   2.638
170        0.867   1.771   0.000   2.637
171        0.867   1.770   0.000   2.637
172        0.867   1.773   0.000   2.640
173        0.867   1.771   0.000   2.638
174        0.867   1.771   0.000   2.639
175        0.867   1.773   0.000   2.640
176        0.867   1.770   0.000   2.637
177        0.867   1.772   0.000   2.639
178        0.867   1.771   0.000   2.637
179        0.867   1.770   0.000   2.636
180        0.867   1.773   0.000   2.640
181        0.867   1.770   0.000   2.637
182        0.867   1.772   0.000   2.639
183        0.867   1.770   0.000   2.636
184        0.867   1.773   0.000   2.640
185        0.867   1.769   0.000   2.636
186        0.868   1.777   0.000   2.644
187        0.867   1.769   0.000   2.635
188        0.868   1.777   0.000   2.645
189        0.868   1.777   0.000   2.645
190        0.867   1.769   0.000   2.635
191        0.867   1.768   0.000   2.635
192        0.868   1.777   0.000   2.645
193        0.867   1.772   0.000   2.640
194        0.867   1.772   0.000   2.639
195        0.866   1.765   0.000   2.631
196        0.867   1.773   0.000   2.640
197        0.867   1.772   0.000   2.639
198        0.868   1.773   0.000   2.640
199        0.866   1.765   0.000   2.631
200        0.867   1.774   0.000   2.641
201        0.867   1.772   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.866   1.765   0.000   2.632
204        0.867   1.774   0.000   2.641
205        0.867   1.772   0.000   2.640
206        0.867   1.772   0.000   2.640
207        0.866   1.764   0.000   2.630
208        0.867   1.773   0.000   2.640
209        0.841   1.805   0.000   2.646
210        1.233   2.630   0.000   3.863
211        1.244   2.625   0.000   3.869
212        1.233   2.629   0.000   3.861
213        1.244   2.625   0.000   3.869
214        1.233   2.629   0.000   3.861
215        1.244   2.625   0.000   3.869
216        1.233   2.630   0.000   3.863
217        1.244   2.624   0.000   3.868
218        1.243   2.615   0.000   3.858
219        1.244   2.617   0.000   3.861
220        1.243   2.616   0.000   3.859
221        1.244   2.621   0.000   3.865
222        1.244   2.617   0.000   3.861
223        1.243   2.615   0.000   3.858
224        1.244   2.620   0.000   3.864
225        1.243   2.616   0.000   3.859
226        1.243   2.616   0.000   3.860
227        1.244   2.616   0.000   3.860
228        1.243   2.615   0.000   3.858
229        1.244   2.621   0.000   3.865
230        1.244   2.616   0.000   3.860
231        1.243   2.616   0.000   3.860
232        1.243   2.616   0.000   3.859
233        1.244   2.620   0.000   3.864
234        1.243   2.614   0.000   3.857
235        1.244   2.624   0.000   3.868
236        1.243   2.613   0.000   3.857
237        1.244   2.624   0.000   3.868
238        1.244   2.625   0.000   3.869
239        1.243   2.613   0.000   3.856
240        1.243   2.613   0.000   3.856
241        1.244   2.625   0.000   3.869
242        1.244   2.618   0.000   3.862
243        1.243   2.617   0.000   3.860
244        1.243   2.621   0.000   3.864
245        1.244   2.622   0.000   3.866
246        1.243   2.617   0.000   3.860
247        1.244   2.619   0.000   3.862
248        1.243   2.622   0.000   3.865
249        1.245   2.623   0.000   3.868
250        1.243   2.618   0.000   3.861
251        1.244   2.617   0.000   3.861
252        1.243   2.622   0.000   3.865
253        1.245   2.623   0.000   3.867
254        1.244   2.618   0.000   3.861
255        1.243   2.618   0.000   3.862
256        1.243   2.621   0.000   3.864
257        1.244   2.622   0.000   3.867
258        1.597   3.166   0.000   4.764
------------------------------------------------
tot      217.204 349.989   8.829 576.022
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6       -0.000  -0.000   0.000  -0.000
  7       -0.000  -0.000   0.000  -0.000
  8        0.000  -0.000  -0.000  -0.000
  9       -0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12       -0.000   0.053   0.573   0.626
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000   0.000
 37        0.000  -0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000  -0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.000  -0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000  -0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.000   0.000   0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000  -0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000  -0.000   0.000   0.000
 53        0.000  -0.000   0.000   0.000
 54        0.000  -0.000   0.000   0.000
 55        0.000  -0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.000   0.000   0.000
 59        0.000  -0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000  -0.000   0.000   0.000
 62        0.000  -0.000   0.000   0.000
 63        0.000  -0.000   0.000   0.000
 64        0.000  -0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000  -0.000   0.000   0.000
 67        0.000  -0.000   0.000   0.000
 68        0.000  -0.000   0.000   0.000
 69        0.000  -0.000   0.000   0.000
 70        0.000  -0.000   0.000   0.000
 71        0.000  -0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000  -0.000   0.000   0.000
 75        0.000  -0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000   0.000
 78        0.000  -0.000   0.000   0.000
 79        0.000  -0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000  -0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000  -0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.002   0.002   0.000   0.004
 86       -0.000   0.000   0.000   0.000
 87       -0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137       -0.000   0.001   0.000   0.001
138        0.000   0.000   0.000   0.000
139       -0.000   0.000   0.000   0.000
140        0.000   0.000   0.000   0.000
141       -0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000   0.001   0.000   0.001
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000  -0.000   0.000  -0.000
158        0.000   0.000   0.000   0.000
159       -0.000   0.000   0.000   0.000
160        0.000   0.000   0.000   0.000
161       -0.000  -0.001   0.000  -0.001
162        0.000  -0.000   0.000  -0.000
163       -0.000  -0.001   0.000  -0.002
164        0.000  -0.000   0.000  -0.000
165       -0.000  -0.001   0.000  -0.002
166        0.000  -0.000   0.000  -0.000
167       -0.000  -0.001   0.000  -0.001
168        0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000  -0.000   0.000  -0.000
173       -0.000  -0.000   0.000  -0.000
174       -0.000  -0.000   0.000  -0.000
175        0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180        0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184        0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195        0.000   0.001   0.000   0.001
196        0.000   0.000   0.000   0.000
197        0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000   0.001   0.000   0.001
200        0.000   0.000   0.000   0.000
201        0.000  -0.000   0.000  -0.000
202       -0.000  -0.000   0.000  -0.000
203        0.000   0.001   0.000   0.001
204        0.000   0.000   0.000   0.000
205       -0.000  -0.000   0.000  -0.000
206       -0.000  -0.000   0.000  -0.000
207        0.000   0.001   0.000   0.001
208        0.000   0.000   0.000   0.000
209        0.002   0.015   0.000   0.017
210        0.001   0.003   0.000   0.004
211        0.000   0.000   0.000   0.000
212        0.001   0.003   0.000   0.004
213        0.000   0.000   0.000   0.000
214        0.001   0.003   0.000   0.004
215        0.000   0.000   0.000   0.000
216        0.001   0.003   0.000   0.004
217        0.000   0.000   0.000   0.000
218       -0.000  -0.000   0.000  -0.000
219        0.000  -0.000   0.000  -0.000
220        0.000   0.000   0.000   0.000
221        0.000   0.000   0.000   0.000
222        0.000  -0.000   0.000   0.000
223       -0.000  -0.000   0.000  -0.000
224        0.000   0.000   0.000   0.000
225        0.000   0.000   0.000   0.000
226       -0.000  -0.000   0.000  -0.000
227        0.000   0.000   0.000   0.000
228        0.000   0.000   0.000   0.000
229        0.000   0.000   0.000   0.000
230        0.000  -0.000   0.000  -0.000
231       -0.000  -0.000   0.000  -0.000
232        0.000   0.000   0.000   0.000
233        0.000   0.000   0.000   0.000
234       -0.000  -0.000   0.000  -0.000
235        0.000   0.000   0.000   0.000
236       -0.000  -0.000   0.000  -0.000
237        0.000   0.000   0.000   0.000
238        0.000   0.000   0.000   0.000
239       -0.000  -0.000   0.000  -0.000
240       -0.000  -0.000   0.000  -0.000
241        0.000   0.000   0.000   0.000
242        0.000   0.000   0.000   0.000
243       -0.000  -0.000   0.000  -0.000
244        0.002   0.004   0.000   0.006
245       -0.000  -0.000   0.000  -0.000
246       -0.000  -0.000   0.000  -0.000
247        0.000   0.000   0.000   0.000
248        0.002   0.004   0.000   0.005
249       -0.000  -0.000   0.000  -0.000
250       -0.000  -0.000   0.000  -0.000
251        0.000   0.000   0.000   0.000
252        0.002   0.004   0.000   0.005
253       -0.000  -0.000   0.000  -0.000
254        0.000  -0.000   0.000  -0.000
255       -0.000  -0.000   0.000  -0.000
256        0.002   0.004   0.000   0.006
257       -0.000  -0.000   0.000  -0.000
258        0.013   0.973   0.000   0.986
------------------------------------------------
tot        0.029   1.072   0.573   1.675
 

 total amount of memory used by VASP on root node   199357. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47473. kBytes
   fftplans  :      15529. kBytes
   grid      :      55185. kBytes
   one-center:        404. kBytes
   wavefun   :      50766. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      251.853
                            User time (sec):      248.872
                          System time (sec):        2.981
                         Elapsed time (sec):      254.729
  
                   Maximum memory used (kb):      534208.
                   Average memory used (kb):           0.
  
                          Minor page faults:       130070
                          Major page faults:            8
                 Voluntary context switches:         7345
