 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.25  19:54:58
 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- 227 2.11 215 2.11 224 2.11 219 2.11   9 3.64
   2  1.000  0.863  0.004- 220 2.11 223 2.11 216 2.11 228 2.11   9 3.64
   3  0.500  0.500  0.866- 206 2.08 208 2.08 210 2.09 212 2.09   6 3.52   7 3.52
   4  0.363  0.000  0.499- 214 2.11 221 2.11 225 2.11 218 2.11
   5  0.636  0.000  0.499- 217 2.11 226 2.11 222 2.11 213 2.11
   6  0.375  0.500  0.000- 252 2.10 240 2.10 247 2.10 243 2.10   3 3.52
   7  0.625  0.500  0.000- 244 2.10 248 2.10 239 2.10 251 2.10   3 3.52
   8  0.000  1.000  0.138- 231 2.13 229 2.13 234 2.13 235 2.13
   9  1.000  1.000  0.874- 233 2.09 236 2.09 230 2.09 232 2.09   2 3.64   1 3.64
  10  0.500  0.136  0.502- 237 2.11 249 2.11 245 2.11 241 2.11
  11  0.500  0.864  0.502- 242 2.11 246 2.11 250 2.11 238 2.11
  12  0.500  0.500  0.142- 253 1.89 209 1.91 211 1.91 207 1.91 205 1.91
  13  0.763  0.111  0.265- 109 1.09
  14  0.230  0.892  0.734- 110 1.09
  15  0.237  0.889  0.265- 111 1.09
  16  0.770  0.108  0.734- 112 1.09
  17  0.230  0.108  0.734- 113 1.09
  18  0.763  0.889  0.265- 114 1.09
  19  0.237  0.111  0.265- 115 1.09
  20  0.770  0.892  0.734- 116 1.09
  21  0.599  0.266  0.264- 117 1.09
  22  0.389  0.732  0.731- 118 1.09
  23  0.758  0.269  0.107- 119 1.09
  24  0.233  0.732  0.890- 120 1.09
  25  0.401  0.734  0.264- 121 1.09
  26  0.611  0.268  0.731- 122 1.09
  27  0.242  0.269  0.107- 123 1.09
  28  0.767  0.732  0.890- 124 1.09
  29  0.389  0.268  0.731- 125 1.09
  30  0.599  0.734  0.264- 126 1.09
  31  0.242  0.731  0.107- 127 1.09
  32  0.767  0.268  0.890- 128 1.09
  33  0.401  0.266  0.264- 129 1.09
  34  0.611  0.732  0.731- 130 1.09
  35  0.233  0.268  0.890- 131 1.09
  36  0.758  0.731  0.107- 132 1.09
  37  0.562  0.378  0.229- 157 1.08
  38  0.444  0.639  0.786- 158 1.09
  39  0.438  0.622  0.229- 159 1.08
  40  0.556  0.361  0.786- 160 1.09
  41  0.438  0.378  0.229- 161 1.08
  42  0.556  0.640  0.786- 162 1.09
  43  0.562  0.622  0.229- 163 1.08
  44  0.444  0.360  0.786- 164 1.09
  45  0.712  0.056  0.356- 165 1.09
  46  0.277  0.940  0.635- 166 1.09
  47  0.856  0.216  0.056- 167 1.09
  48  0.138  0.776  0.939- 168 1.09
  49  0.723  0.060  0.635- 169 1.09
  50  0.288  0.944  0.356- 170 1.09
  51  0.138  0.223  0.939- 171 1.09
  52  0.856  0.784  0.056- 172 1.09
  53  0.288  0.057  0.356- 173 1.09
  54  0.723  0.940  0.635- 174 1.09
  55  0.144  0.784  0.056- 175 1.09
  56  0.862  0.224  0.939- 176 1.09
  57  0.277  0.060  0.635- 177 1.09
  58  0.713  0.943  0.357- 178 1.09
  59  0.144  0.216  0.056- 179 1.09
  60  0.862  0.777  0.939- 180 1.09
  61  0.857  0.060  0.218- 181 1.09
  62  0.138  0.945  0.791- 182 1.09
  63  0.143  0.940  0.218- 183 1.09
  64  0.862  0.055  0.791- 184 1.09
  65  0.138  0.055  0.791- 185 1.09
  66  0.857  0.940  0.218- 186 1.09
  67  0.143  0.060  0.218- 187 1.09
  68  0.862  0.945  0.791- 188 1.09
  69  0.558  0.222  0.365- 189 1.09
  70  0.443  0.786  0.642- 190 1.09
  71  0.687  0.349  0.045- 191 1.08
  72  0.278  0.636  0.937- 192 1.09
  73  0.557  0.214  0.642- 193 1.09
  74  0.442  0.778  0.365- 194 1.09
  75  0.313  0.349  0.045- 195 1.08
  76  0.722  0.636  0.937- 196 1.09
  77  0.443  0.214  0.642- 197 1.09
  78  0.557  0.779  0.365- 198 1.09
  79  0.313  0.651  0.045- 199 1.08
  80  0.722  0.364  0.937- 200 1.09
  81  0.443  0.221  0.365- 201 1.09
  82  0.558  0.786  0.642- 202 1.09
  83  0.687  0.651  0.045- 203 1.08
  84  0.278  0.364  0.937- 204 1.09
  85  0.675  0.275  0.182- 117 1.40 119 1.41 133 1.47
  86  0.314  0.724  0.813- 120 1.40 118 1.40 134 1.46
  87  0.325  0.725  0.182- 121 1.40 127 1.41 135 1.47
  88  0.686  0.276  0.813- 128 1.40 122 1.40 136 1.46
  89  0.325  0.275  0.182- 129 1.40 123 1.41 137 1.47
  90  0.686  0.724  0.814- 124 1.40 130 1.40 138 1.46
  91  0.314  0.276  0.814- 131 1.40 125 1.40 140 1.46
  92  0.675  0.725  0.182- 126 1.40 132 1.41 139 1.47
  93  0.678  0.185  0.272- 109 1.40 117 1.40 141 1.46
  94  0.313  0.816  0.725- 118 1.40 110 1.40 142 1.46
  95  0.768  0.185  0.182- 109 1.40 119 1.41 143 1.47
  96  0.224  0.815  0.815- 120 1.40 110 1.40 144 1.46
  97  0.322  0.815  0.272- 111 1.40 121 1.40 146 1.46
  98  0.687  0.184  0.725- 122 1.40 112 1.40 145 1.46
  99  0.224  0.185  0.815- 131 1.40 113 1.40 147 1.46
 100  0.768  0.815  0.182- 114 1.40 132 1.41 148 1.47
 101  0.322  0.185  0.272- 115 1.40 129 1.40 149 1.46
 102  0.687  0.816  0.725- 116 1.40 130 1.40 150 1.46
 103  0.232  0.815  0.182- 111 1.40 127 1.41 151 1.47
 104  0.776  0.185  0.815- 128 1.40 112 1.40 152 1.46
 105  0.313  0.184  0.725- 113 1.40 125 1.40 153 1.46
 106  0.679  0.815  0.272- 114 1.40 126 1.40 154 1.46
 107  0.232  0.185  0.182- 115 1.40 123 1.41 155 1.47
 108  0.776  0.815  0.815- 124 1.40 116 1.40 156 1.46
 109  0.739  0.157  0.242-  13 1.09  93 1.40  95 1.40
 110  0.253  0.845  0.756-  14 1.09  96 1.40  94 1.40
 111  0.261  0.843  0.242-  15 1.09  97 1.40 103 1.40
 112  0.747  0.155  0.756-  16 1.09 104 1.40  98 1.40
 113  0.253  0.155  0.756-  17 1.09  99 1.40 105 1.40
 114  0.739  0.843  0.242-  18 1.09 106 1.40 100 1.40
 115  0.261  0.157  0.242-  19 1.09 101 1.40 107 1.40
 116  0.747  0.845  0.756-  20 1.09 108 1.40 102 1.40
 117  0.647  0.244  0.242-  21 1.09  85 1.40  93 1.40
 118  0.342  0.755  0.754-  22 1.09  86 1.40  94 1.40
 119  0.736  0.245  0.153-  23 1.09  95 1.41  85 1.41
 120  0.255  0.755  0.843-  24 1.09  86 1.40  96 1.40
 121  0.353  0.756  0.242-  25 1.09  87 1.40  97 1.40
 122  0.658  0.245  0.754-  26 1.09  88 1.40  98 1.40
 123  0.264  0.245  0.153-  27 1.09 107 1.41  89 1.41
 124  0.745  0.755  0.843-  28 1.09  90 1.40 108 1.40
 125  0.342  0.245  0.754-  29 1.09  91 1.40 105 1.40
 126  0.647  0.756  0.242-  30 1.09  92 1.40 106 1.40
 127  0.264  0.755  0.153-  31 1.09 103 1.41  87 1.41
 128  0.745  0.245  0.843-  32 1.09  88 1.40 104 1.40
 129  0.353  0.244  0.242-  33 1.09  89 1.40 101 1.40
 130  0.658  0.755  0.754-  34 1.09  90 1.40 102 1.40
 131  0.255  0.245  0.843-  35 1.09  91 1.40  99 1.40
 132  0.736  0.755  0.153-  36 1.09 100 1.41  92 1.41
 133  0.641  0.336  0.151- 191 1.40 157 1.41  85 1.47
 134  0.346  0.663  0.846- 158 1.40 192 1.41  86 1.46
 135  0.359  0.664  0.151- 199 1.40 159 1.41  87 1.47
 136  0.654  0.337  0.846- 160 1.40 200 1.41  88 1.46
 137  0.359  0.336  0.151- 195 1.40 161 1.41  89 1.47
 138  0.654  0.663  0.846- 162 1.40 196 1.41  90 1.46
 139  0.641  0.664  0.151- 203 1.40 163 1.41  92 1.47
 140  0.346  0.337  0.846- 164 1.40 204 1.41  91 1.46
 141  0.648  0.153  0.334- 189 1.40 165 1.40  93 1.46
 142  0.345  0.848  0.664- 190 1.41 166 1.41  94 1.46
 143  0.830  0.153  0.151- 167 1.41 181 1.41  95 1.47
 144  0.163  0.847  0.849- 182 1.40 168 1.41  96 1.46
 145  0.655  0.152  0.664- 193 1.41 169 1.41  98 1.46
 146  0.352  0.847  0.334- 194 1.40 170 1.40  97 1.46
 147  0.163  0.153  0.849- 185 1.40 171 1.41  99 1.46
 148  0.830  0.847  0.151- 172 1.40 186 1.41 100 1.47
 149  0.352  0.153  0.334- 201 1.40 173 1.40 101 1.46
 150  0.655  0.848  0.664- 202 1.41 174 1.41 102 1.46
 151  0.170  0.847  0.151- 175 1.41 183 1.41 103 1.47
 152  0.837  0.153  0.849- 184 1.40 176 1.41 104 1.46
 153  0.345  0.152  0.664- 197 1.41 177 1.41 105 1.46
 154  0.649  0.847  0.334- 198 1.40 178 1.40 106 1.46
 155  0.170  0.153  0.151- 179 1.40 187 1.41 107 1.47
 156  0.837  0.847  0.849- 188 1.40 180 1.41 108 1.46
 157  0.588  0.379  0.180-  37 1.08 205 1.34 133 1.41
 158  0.408  0.629  0.829-  38 1.09 206 1.35 134 1.40
 159  0.412  0.621  0.180-  39 1.08 207 1.34 135 1.41
 160  0.592  0.371  0.829-  40 1.09 208 1.35 136 1.40
 161  0.412  0.379  0.180-  41 1.08 209 1.34 137 1.41
 162  0.592  0.629  0.829-  42 1.09 210 1.35 138 1.40
 163  0.588  0.621  0.180-  43 1.08 211 1.34 139 1.41
 164  0.408  0.371  0.829-  44 1.09 212 1.35 140 1.40
 165  0.669  0.092  0.369-  45 1.09 213 1.35 141 1.40
 166  0.323  0.907  0.626-  46 1.09 214 1.35 142 1.41
 167  0.867  0.173  0.092-  47 1.09 215 1.35 143 1.41
 168  0.128  0.823  0.908-  48 1.09 216 1.35 144 1.41
 169  0.677  0.093  0.626-  49 1.09 217 1.35 145 1.41
 170  0.330  0.908  0.369-  50 1.09 218 1.35 146 1.40
 171  0.128  0.177  0.908-  51 1.09 219 1.35 147 1.41
 172  0.867  0.827  0.092-  52 1.09 220 1.35 148 1.40
 173  0.330  0.092  0.369-  53 1.09 221 1.35 149 1.40
 174  0.677  0.907  0.627-  54 1.09 222 1.35 150 1.41
 175  0.133  0.827  0.092-  55 1.09 223 1.35 151 1.41
 176  0.872  0.177  0.908-  56 1.09 224 1.35 152 1.41
 177  0.323  0.093  0.626-  57 1.09 225 1.35 153 1.41
 178  0.670  0.908  0.369-  58 1.09 226 1.35 154 1.40
 179  0.133  0.173  0.092-  59 1.09 227 1.35 155 1.40
 180  0.872  0.823  0.908-  60 1.09 228 1.35 156 1.41
 181  0.868  0.094  0.174-  61 1.09 229 1.35 143 1.41
 182  0.128  0.909  0.833-  62 1.09 230 1.35 144 1.40
 183  0.132  0.906  0.174-  63 1.09 231 1.35 151 1.41
 184  0.872  0.091  0.833-  64 1.09 232 1.35 152 1.40
 185  0.128  0.091  0.833-  65 1.09 233 1.35 147 1.40
 186  0.868  0.906  0.174-  66 1.09 234 1.35 148 1.41
 187  0.132  0.094  0.174-  67 1.09 235 1.35 155 1.41
 188  0.872  0.909  0.833-  68 1.09 236 1.35 156 1.40
 189  0.591  0.176  0.373-  69 1.09 237 1.35 141 1.40
 190  0.407  0.829  0.630-  70 1.09 238 1.35 142 1.41
 191  0.652  0.366  0.086-  71 1.08 239 1.36 133 1.40
 192  0.324  0.627  0.905-  72 1.09 240 1.35 134 1.41
 193  0.593  0.171  0.630-  73 1.09 241 1.35 145 1.41
 194  0.409  0.824  0.373-  74 1.09 242 1.35 146 1.40
 195  0.348  0.366  0.086-  75 1.08 243 1.36 137 1.40
 196  0.676  0.627  0.905-  76 1.09 244 1.35 138 1.41
 197  0.407  0.172  0.630-  77 1.09 245 1.35 153 1.41
 198  0.591  0.824  0.373-  78 1.09 246 1.35 154 1.40
 199  0.348  0.634  0.086-  79 1.08 247 1.36 135 1.40
 200  0.676  0.373  0.905-  80 1.09 248 1.35 136 1.41
 201  0.409  0.176  0.373-  81 1.09 249 1.35 149 1.40
 202  0.593  0.828  0.630-  82 1.09 250 1.35 150 1.41
 203  0.652  0.634  0.086-  83 1.08 251 1.36 139 1.40
 204  0.324  0.373  0.905-  84 1.09 252 1.35 140 1.41
 205  0.571  0.430  0.134- 157 1.34 239 1.36  12 1.91
 206  0.422  0.576  0.873- 158 1.35 240 1.37   3 2.08
 207  0.429  0.570  0.134- 159 1.34 247 1.36  12 1.91
 208  0.578  0.424  0.873- 160 1.35 248 1.37   3 2.08
 209  0.429  0.430  0.134- 161 1.34 243 1.36  12 1.91
 210  0.578  0.576  0.873- 162 1.35 244 1.37   3 2.09
 211  0.571  0.570  0.134- 163 1.34 251 1.36  12 1.91
 212  0.422  0.424  0.873- 164 1.35 252 1.37   3 2.09
 213  0.628  0.080  0.424- 165 1.35 237 1.37   5 2.11
 214  0.367  0.920  0.574- 166 1.35 238 1.37   4 2.11
 215  0.923  0.130  0.081- 167 1.35 229 1.37   1 2.11
 216  0.075  0.867  0.925- 168 1.35 230 1.37   2 2.11
 217  0.633  0.080  0.574- 169 1.35 241 1.37   5 2.11
 218  0.372  0.920  0.424- 170 1.35 242 1.37   4 2.11
 219  0.076  0.133  0.925- 171 1.35 233 1.37   1 2.11
 220  0.923  0.870  0.081- 172 1.35 234 1.37   2 2.11
 221  0.371  0.080  0.424- 173 1.35 249 1.37   4 2.11
 222  0.633  0.920  0.574- 174 1.35 250 1.37   5 2.11
 223  0.077  0.870  0.081- 175 1.35 231 1.37   2 2.11
 224  0.925  0.133  0.925- 176 1.35 232 1.37   1 2.11
 225  0.367  0.080  0.574- 177 1.35 245 1.37   4 2.11
 226  0.629  0.920  0.424- 178 1.35 246 1.37   5 2.11
 227  0.077  0.130  0.081- 179 1.35 235 1.37   1 2.11
 228  0.924  0.867  0.925- 180 1.35 236 1.37   2 2.11
 229  0.923  0.080  0.132- 181 1.35 215 1.37   8 2.13
 230  0.075  0.921  0.878- 182 1.35 216 1.37   9 2.09
 231  0.077  0.920  0.132- 183 1.35 223 1.37   8 2.13
 232  0.925  0.079  0.878- 184 1.35 224 1.37   9 2.09
 233  0.075  0.079  0.878- 185 1.35 219 1.37   9 2.09
 234  0.923  0.920  0.132- 186 1.35 220 1.37   8 2.13
 235  0.077  0.080  0.132- 187 1.35 227 1.37   8 2.13
 236  0.925  0.921  0.878- 188 1.35 228 1.37   9 2.09
 237  0.579  0.132  0.427- 189 1.35 213 1.37  10 2.11
 238  0.420  0.872  0.576- 190 1.35 214 1.37  11 2.11
 239  0.610  0.423  0.076- 191 1.36 205 1.36   7 2.10
 240  0.369  0.575  0.921- 192 1.35 206 1.37   6 2.10
 241  0.580  0.128  0.576- 193 1.35 217 1.37  10 2.11
 242  0.421  0.868  0.427- 194 1.35 218 1.37  11 2.11
 243  0.390  0.423  0.076- 195 1.36 209 1.36   6 2.10
 244  0.631  0.575  0.921- 196 1.35 210 1.37   7 2.10
 245  0.420  0.129  0.576- 197 1.35 225 1.37  10 2.11
 246  0.579  0.868  0.427- 198 1.35 226 1.37  11 2.11
 247  0.390  0.577  0.076- 199 1.36 207 1.36   6 2.10
 248  0.631  0.425  0.921- 200 1.35 208 1.37   7 2.10
 249  0.421  0.132  0.427- 201 1.35 221 1.37  10 2.11
 250  0.580  0.871  0.576- 202 1.35 222 1.37  11 2.11
 251  0.610  0.577  0.076- 203 1.36 211 1.36   7 2.10
 252  0.369  0.425  0.921- 204 1.35 212 1.37   6 2.10
 253  0.500  0.500  0.240-  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 =    253
   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  72 120  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 =     830.0000    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.               =      27.91       188.38
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.801891  1.515355  8.748953  0.643030
  Thomas-Fermi vector in A             =   1.909465
 
 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          135
 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) 
   0.00001302  0.13740458  0.00406640
   0.99999868  0.86259420  0.00404634
   0.49999189  0.49999564  0.86635351
   0.36348541  0.00000141  0.49873092
   0.63649876  0.00000614  0.49873555
   0.37546331  0.50001051  0.00002057
   0.62452113  0.49998949  0.00002160
   0.00000850  0.99999915  0.13803838
   0.99999383  0.99999969  0.87373298
   0.50000011  0.13599259  0.50211084
   0.49998999  0.86401534  0.50207536
   0.50000084  0.50000221  0.14242256
   0.76325118  0.11084589  0.26506335
   0.23023875  0.89244259  0.73411802
   0.23672519  0.88914433  0.26505204
   0.76977710  0.10757749  0.73412779
   0.23026262  0.10758170  0.73410105
   0.76330636  0.88912646  0.26502376
   0.23672606  0.11086955  0.26504895
   0.76971917  0.89241420  0.73410311
   0.59942443  0.26573661  0.26387243
   0.38861666  0.73158242  0.73052265
   0.75805544  0.26879177  0.10684366
   0.23274648  0.73222396  0.88974608
   0.40056449  0.73426891  0.26389660
   0.61140074  0.26843886  0.73052110
   0.24198939  0.26882961  0.10685394
   0.76724909  0.73223395  0.88977334
   0.38864172  0.26844464  0.73057252
   0.59948637  0.73422265  0.26396139
   0.24196223  0.73120208  0.10683852
   0.76724533  0.26777894  0.88976819
   0.40057800  0.26573714  0.26392848
   0.61132014  0.73156981  0.73061006
   0.23274062  0.26776107  0.88976357
   0.75802880  0.73116108  0.10684366
   0.56249277  0.37812165  0.22931065
   0.44377660  0.63944461  0.78614454
   0.43751844  0.62186958  0.22931116
   0.55620766  0.36053907  0.78616408
   0.43752722  0.37814846  0.22933019
   0.55607654  0.63955289  0.78638004
   0.56248137  0.62185591  0.22933276
   0.44393391  0.36043236  0.78640524
   0.71188513  0.05626600  0.35613867
   0.27698051  0.93999293  0.63468417
   0.85635965  0.21554369  0.05613764
   0.13782274  0.77630723  0.93917891
   0.72313521  0.06013023  0.63458750
   0.28796144  0.94364832  0.35621118
   0.13797238  0.22345071  0.93935991
   0.85645371  0.78424103  0.05623432
   0.28755817  0.05661921  0.35639475
   0.72255303  0.94029358  0.63492996
   0.14363461  0.78443393  0.05613199
   0.86218304  0.22371195  0.93919433
   0.27726199  0.05983902  0.63481427
   0.71265615  0.94323202  0.35652485
   0.14354422  0.21578074  0.05627083
   0.86204021  0.77652694  0.93935271
   0.85734611  0.06023744  0.21777634
   0.13767408  0.94510656  0.79108561
   0.14268335  0.93977636  0.21773109
   0.86231074  0.05488795  0.79113446
   0.13753220  0.05507455  0.79081410
   0.85724641  0.93986467  0.21757374
   0.14278148  0.06012812  0.21758762
   0.86244004  0.94492838  0.79082644
   0.55775114  0.22169900  0.36513380
   0.44268222  0.78602139  0.64232383
   0.68666014  0.34853070  0.04511806
   0.27770556  0.63584137  0.93668909
   0.55726645  0.21390800  0.64240868
   0.44229089  0.77839575  0.36508083
   0.31338904  0.34850389  0.04512321
   0.72242940  0.63574150  0.93662275
   0.44252946  0.21428961  0.64222613
   0.55733173  0.77889037  0.36483041
   0.31333143  0.65148156  0.04513400
   0.72230230  0.36418685  0.93668446
   0.44258876  0.22123277  0.36493377
   0.55753131  0.78557251  0.64214643
   0.68665858  0.65146212  0.04514480
   0.27753236  0.36425519  0.93659344
   0.67508363  0.27476706  0.18206683
   0.31398479  0.72436747  0.81347855
   0.32492096  0.72523198  0.18207403
   0.68601800  0.27564238  0.81348935
   0.32494664  0.27477652  0.18208791
   0.68598498  0.72436431  0.81353151
   0.31399791  0.27563659  0.81351557
   0.67509095  0.72520359  0.18209819
   0.67845338  0.18510841  0.27232352
   0.31296094  0.81564554  0.72481077
   0.76776559  0.18534058  0.18169351
   0.22366340  0.81519156  0.81511117
   0.32152408  0.81488728  0.27232764
   0.68705641  0.18437336  0.72481437
   0.22367683  0.18481190  0.81511426
   0.76778620  0.81461274  0.18168322
   0.32153122  0.18512208  0.27234306
   0.68698170  0.81562661  0.72484368
   0.23223323  0.81465217  0.18168220
   0.77634097  0.18482031  0.81512917
   0.31298536  0.18437967  0.72482671
   0.67851749  0.81485785  0.27235232
   0.23224090  0.18537632  0.18169608
   0.77630345  0.81518946  0.81512351
   0.73860332  0.15665899  0.24169855
   0.25332440  0.84497223  0.75585123
   0.26137864  0.84333224  0.24169289
   0.74669003  0.15504587  0.75586151
   0.25334475  0.15504534  0.75585071
   0.73865263  0.84330070  0.24169289
   0.26138277  0.15668684  0.24170215
   0.74662987  0.84495593  0.75585997
   0.64717025  0.24403027  0.24164764
   0.34234240  0.75495550  0.75407565
   0.73557984  0.24494466  0.15281943
   0.25455361  0.75494151  0.84301442
   0.35282114  0.75596989  0.24165947
   0.65766887  0.24505899  0.75408028
   0.26444771  0.24497147  0.15283074
   0.74542674  0.75494308  0.84304476
   0.34236348  0.24506320  0.75411113
   0.64721049  0.75593888  0.24169701
   0.26442768  0.75505195  0.15281583
   0.74544677  0.24506760  0.84303087
   0.35284062  0.24403500  0.24167849
   0.65760746  0.75494446  0.75413530
   0.25455897  0.24505551  0.84303344
   0.73558025  0.75501463  0.15282663
   0.64083384  0.33625609  0.15110761
   0.34627217  0.66349076  0.84628995
   0.35917157  0.66374585  0.15111481
   0.65372457  0.33651453  0.84629921
   0.35920335  0.33625714  0.15112150
   0.65371375  0.66348865  0.84635834
   0.64082931  0.66372535  0.15113538
   0.34627147  0.33650665  0.84634960
   0.64843143  0.15328616  0.33416739
   0.34498618  0.84815896  0.66422724
   0.83019486  0.15304199  0.15090861
   0.16329138  0.84659862  0.84935981
   0.65503912  0.15186516  0.66422467
   0.35152604  0.84671898  0.33417304
   0.16330227  0.15338604  0.84934129
   0.83019916  0.84690845  0.15087108
   0.35150026  0.15326514  0.33419258
   0.65492190  0.84811060  0.66426066
   0.16981265  0.84695208  0.15088702
   0.83670643  0.15341022  0.84938757
   0.34503163  0.15188829  0.66424421
   0.64855622  0.84672055  0.33420184
   0.16981882  0.15309087  0.15089216
   0.83668506  0.84660808  0.84934644
   0.58824658  0.37939210  0.17965054
   0.40838243  0.62870462  0.82854653
   0.41175851  0.62060599  0.17965363
   0.59160475  0.37128724  0.82856092
   0.41177726  0.37940524  0.17966751
   0.59154577  0.62875508  0.82870696
   0.58823831  0.62059232  0.17967368
   0.40844927  0.37123309  0.82871776
   0.66945823  0.09199364  0.36876568
   0.32262820  0.90697585  0.62640843
   0.86733508  0.17286202  0.09162296
   0.12791447  0.82288475  0.90838424
   0.67743769  0.09309247  0.62636369
   0.33044396  0.90797270  0.36880116
   0.12798856  0.17696913  0.90845160
   0.86738259  0.82699792  0.09164456
   0.33020202  0.09213293  0.36889989
   0.67706617  0.90708360  0.62654829
   0.13266729  0.82712407  0.09160805
   0.87208742  0.17712997  0.90840687
   0.32281480  0.09297472  0.62648556
   0.66992805  0.90779451  0.36896314
   0.13262659  0.17301288  0.09167335
   0.87201229  0.82301405  0.90844749
   0.86778902  0.09380177  0.17378029
   0.12770054  0.90877065  0.83296516
   0.13222913  0.90620078  0.17374738
   0.87229087  0.09123153  0.83300424
   0.12763670  0.09129829  0.83280369
   0.86774071  0.90621760  0.17365122
   0.13228110  0.09377654  0.17366716
   0.87234580  0.90869917  0.83281089
   0.59084163  0.17603866  0.37321928
   0.40692414  0.82861898  0.63018069
   0.65202106  0.36595068  0.08592959
   0.32408466  0.62725382  0.90543266
   0.59306215  0.17135613  0.63021926
   0.40915750  0.82401947  0.37319151
   0.34801765  0.36594121  0.08593731
   0.67598814  0.62720389  0.90544140
   0.40689023  0.17157427  0.63014419
   0.59071727  0.82430068  0.37308147
   0.34797498  0.63405353  0.08593936
   0.67591407  0.37275840  0.90543574
   0.40926876  0.17576219  0.37313084
   0.59311387  0.82834987  0.63011179
   0.65201402  0.63404039  0.08595222
   0.32398283  0.37279256  0.90542546
   0.57148817  0.43003670  0.13440650
   0.42173672  0.57612520  0.87314215
   0.42850979  0.56996280  0.13440752
   0.57824658  0.42386580  0.87315449
   0.42853030  0.43004511  0.13441729
   0.57823350  0.57616252  0.87330567
   0.57147657  0.56995807  0.13442192
   0.42175243  0.42382479  0.87332007
   0.62829210  0.07981053  0.42387490
   0.36696586  0.92049242  0.57406619
   0.92264705  0.12996005  0.08097310
   0.07547491  0.86704704  0.92508022
   0.63308604  0.07955449  0.57403945
   0.37161677  0.92017973  0.42389753
   0.07551171  0.13281033  0.92506736
   0.92267106  0.86991348  0.08094584
   0.37137623  0.07981158  0.42396078
   0.63272990  0.92048611  0.57416543
   0.07736101  0.87003175  0.08095099
   0.92452500  0.13296644  0.92510850
   0.36716380  0.07953451  0.57412635
   0.62872595  0.92015923  0.42399111
   0.07734171  0.13009514  0.08097001
   0.92449082  0.86717214  0.92505811
   0.92289573  0.08042702  0.13238821
   0.07541749  0.92072980  0.87806060
   0.07712265  0.91957572  0.13235376
   0.92457476  0.07927465  0.87810122
   0.07537130  0.07927045  0.87789348
   0.92286280  0.91955259  0.13226171
   0.07715662  0.08044490  0.13227868
   0.92461990  0.92072192  0.87789193
   0.57911521  0.13242731  0.42660692
   0.41975592  0.87153232  0.57644340
   0.61030302  0.42282740  0.07626753
   0.36922205  0.57533363  0.92118557
   0.58024204  0.12845614  0.57646911
   0.42085863  0.86762223  0.42658943
   0.38972698  0.42282582  0.07627268
   0.63084385  0.57531103  0.92124522
   0.41980576  0.12865903  0.57643774
   0.57915648  0.86790240  0.42652361
   0.38968719  0.57717354  0.07627216
   0.63076789  0.42466898  0.92119020
   0.42084932  0.13215398  0.42656218
   0.58016863  0.87127161  0.57641666
   0.61029257  0.57716671  0.07628348
   0.36912671  0.42468212  0.92124316
   0.50000014  0.49999960  0.23969517
 
 position of ions in cartesian coordinates  (Angst):
   0.00023000  2.61411000  0.07908000
  19.08856000 16.41077000  0.07869000
   9.54407000  9.51272000 16.84815000
   6.93843000  0.00023000  9.69892000
  12.14990000  0.00032000  9.69901000
   7.16704000  9.51265000  0.00040000
  11.92123000  9.51225000  0.00042000
   0.00002000 19.02494000  2.68446000
  19.08839000 19.02525000 16.99166000
   9.54430000  2.58745000  9.76465000
   9.54401000 16.43801000  9.76396000
   9.54429000  9.51255000  2.76972000
  14.56944000  2.10894000  5.15474000
   4.39479000 16.97893000 14.27654000
   4.51864000 16.91599000  5.15452000
  14.69398000  2.04695000 14.27673000
   4.39535000  2.04703000 14.27621000
  14.57039000 16.91565000  5.15397000
   4.51876000  2.10939000  5.15446000
  14.69277000 16.97839000 14.27625000
  11.44218000  5.05572000  5.13158000
   7.41804000 13.91858000 14.20662000
  14.47025000  5.11378000  2.07781000
   4.44267000 13.93085000 17.30307000
   7.64614000 13.96950000  5.13205000
  11.67076000  5.10732000 14.20659000
   4.61922000  5.11450000  2.07801000
  14.64563000 13.93104000 17.30360000
   7.41858000  5.10743000 14.20759000
  11.44330000 13.96862000  5.13331000
   4.61864000 13.91109000  2.07771000
  14.64562000  5.09483000 17.30350000
   7.64646000  5.05573000  5.13267000
  11.66916000 13.91834000 14.20832000
   4.44262000  5.09449000 17.30341000
  14.46968000 13.91031000  2.07781000
  10.73719000  7.19382000  4.45945000
   8.47098000 12.16569000 15.28831000
   8.35156000 11.83110000  4.45946000
  10.61718000  6.85954000 15.28869000
   8.35176000  7.19433000  4.45983000
  10.61464000 12.16775000 15.29289000
  10.73694000 11.83084000  4.45988000
   8.47402000  6.85751000 15.29338000
  13.58893000  1.07060000  6.92590000
   5.28703000 17.88353000 12.34283000
  16.34676000  4.10072000  1.09172000
   2.63069000 14.76955000 18.26440000
  13.80366000  1.14423000 12.34095000
   5.49666000 17.95296000  6.92731000
   2.63362000  4.25151000 18.26792000
  16.34848000 14.92013000  1.09360000
   5.48908000  1.07732000  6.93088000
  13.79243000 17.88925000 12.34761000
   2.74169000 14.92380000  1.09161000
  16.45786000  4.25648000 18.26470000
   5.29252000  1.13869000 12.34536000
  13.60353000 17.94504000  6.93341000
   2.74004000  4.10523000  1.09431000
  16.45506000 14.77373000 18.26778000
  16.36560000  1.14610000  4.23514000
   2.62784000 17.98088000 15.38440000
   2.72350000 17.87924000  4.23426000
  16.46033000  1.04456000 15.38535000
   2.62525000  1.04811000 15.37912000
  16.36358000 17.88092000  4.23120000
   2.72549000  1.14402000  4.23147000
  16.46268000 17.97749000 15.37936000
  10.64669000  4.21795000  7.10083000
   8.45008000 14.95424000 12.49140000
  13.10740000  6.63078000  0.87742000
   5.30089000 12.09720000 18.21598000
  10.63742000  4.06984000 12.49305000
   8.44263000 14.80905000  7.09980000
   5.98214000  6.63027000  0.87752000
  13.79009000 12.09530000 18.21469000
   8.44724000  4.07710000 12.48950000
  10.63861000 14.81846000  7.09493000
   5.98100000 12.39439000  0.87773000
  13.78770000  6.92900000 18.21589000
   8.44839000  4.20908000  7.09694000
  10.64240000 14.94570000 12.48795000
  13.10733000 12.39402000  0.87794000
   5.29762000  6.93030000 18.21412000
  12.88642000  5.22749000  3.54069000
   5.99341000 13.78135000 15.81988000
   6.20221000 13.79754000  3.54083000
  13.09510000  5.24440000 15.82009000
   6.20276000  5.22767000  3.54110000
  13.09441000 13.78129000 15.82091000
   5.99372000  5.24429000 15.82060000
  12.88650000 13.79700000  3.54130000
  12.95075000  3.52178000  5.29593000
   5.97386000 15.51787000 14.09554000
  14.65561000  3.52616000  3.53343000
   4.26928000 15.50927000 15.85163000
   6.13735000 15.50326000  5.29601000
  13.11494000  3.50798000 14.09561000
   4.26962000  3.51636000 15.85169000
  14.65592000 15.49800000  3.53323000
   6.13757000  3.52204000  5.29631000
  13.11343000 15.51751000 14.09618000
   4.43291000 15.49875000  3.53321000
  14.81926000  3.51652000 15.85198000
   5.97441000  3.50810000 14.09585000
  12.95189000 15.50270000  5.29649000
   4.43314000  3.52684000  3.53348000
  14.81846000 15.50923000 15.85187000
  14.09894000  2.98052000  4.70036000
   4.83547000 16.07582000 14.69919000
   4.98925000 16.04441000  4.70025000
  14.25327000  2.95004000 14.69939000
   4.83595000  2.95003000 14.69918000
  14.09979000 16.04381000  4.70025000
   4.98942000  2.98105000  4.70043000
  14.25203000 16.07551000 14.69936000
  12.35359000  4.64275000  4.69937000
   6.53472000 14.36326000 14.66466000
  14.04122000  4.66011000  2.97191000
   4.85894000 14.36303000 16.39427000
   6.73478000 14.38235000  4.69960000
  12.55396000  4.66253000 14.66475000
   5.04792000  4.66062000  2.97213000
  14.22907000 14.36306000 16.39486000
   6.53519000  4.66261000 14.66535000
  12.35429000 14.38176000  4.70033000
   5.04747000 14.36485000  2.97184000
  14.22952000  4.66273000 16.39459000
   6.73522000  4.64284000  4.69997000
  12.55272000 14.36305000 14.66582000
   4.85911000  4.66250000 16.39464000
  14.04116000 14.36414000  2.97205000
  12.23263000  6.39730000  2.93862000
   6.60974000 12.62319000 16.45797000
   6.85602000 12.62776000  2.93876000
  12.47865000  6.40250000 16.45815000
   6.85667000  6.39732000  2.93889000
  12.47840000 12.62315000 16.45930000
  12.23250000 12.62737000  2.93916000
   6.60977000  6.40235000 16.45913000
  12.37767000  2.91639000  6.49862000
   6.58518000 16.13641000 12.91736000
  15.84731000  2.91167000  2.93475000
   3.11685000 16.10680000 16.51767000
  12.50378000  2.88949000 12.91731000
   6.71004000 16.10888000  6.49873000
   3.11715000  2.91850000 16.51731000
  15.84730000 16.11241000  2.93402000
   6.70964000  2.91599000  6.49911000
  12.50145000 16.13549000 12.91801000
   3.24138000 16.11324000  2.93433000
  15.97156000  2.91896000 16.51821000
   6.58614000  2.88993000 12.91769000
  12.37996000 16.10891000  6.49929000
   3.24159000  2.91260000  2.93443000
  15.97106000 16.10698000 16.51741000
  11.22880000  7.21797000  3.49370000
   7.79535000 11.96138000 16.11291000
   7.85984000 11.80704000  3.49376000
  11.29286000  7.06404000 16.11319000
   7.86023000  7.21822000  3.49403000
  11.29170000 11.96234000 16.11603000
  11.22861000 11.80678000  3.49415000
   7.79666000  7.06301000 16.11624000
  12.77905000  1.75032000  7.17146000
   6.15839000 17.25538000 12.18189000
  16.55627000  3.28872000  1.78181000
   2.44155000 15.65567000 17.66553000
  12.93135000  1.77133000 12.18102000
   6.30760000 17.27424000  7.17215000
   2.44305000  3.36719000 17.66684000
  16.55709000 15.73359000  1.78223000
   6.30309000  1.75297000  7.17407000
  12.92415000 17.25743000 12.18461000
   2.53233000 15.73599000  1.78152000
  16.64693000  3.37025000 17.66597000
   6.16206000  1.76909000 12.18339000
  12.78791000 17.27085000  7.17530000
   2.53164000  3.29159000  1.78279000
  16.64541000 15.65813000 17.66676000
  16.56494000  1.78464000  3.37954000
   2.43746000 17.28961000 16.19884000
   2.52395000 17.24045000  3.37890000
  16.65083000  1.73601000 16.19960000
   2.43635000  1.73728000 16.19570000
  16.56391000 17.24077000  3.37703000
   2.52505000  1.78416000  3.37734000
  16.65177000 17.28825000 16.19584000
  11.27835000  3.34927000  7.25807000
   7.76750000 15.76465000 12.25525000
  12.44618000  6.96221000  1.67109000
   6.18621000 11.93381000 17.60813000
  11.32072000  3.26029000 12.25600000
   7.81015000 15.67704000  7.25753000
   6.64315000  6.96203000  1.67124000
  12.90359000 11.93286000 17.60830000
   7.76694000  3.26444000 12.25454000
  11.27589000 15.68239000  7.25539000
   6.64230000 12.06284000  1.67128000
  12.90221000  7.09206000 17.60819000
   7.81236000  3.34401000  7.25635000
  11.32162000 15.75953000 12.25391000
  12.44601000 12.06259000  1.67153000
   6.18430000  7.09271000 17.60799000
  10.90890000  8.18146000  2.61383000
   8.05027000 10.96108000 16.98017000
   8.17961000 10.84354000  2.61385000
  11.03786000  8.06436000 16.98041000
   8.18002000  8.18162000  2.61404000
  11.03759000 10.96179000 16.98335000
  10.90866000 10.84345000  2.61413000
   8.05059000  8.06358000 16.98363000
  11.99324000  1.51856000  8.24318000
   7.00474000 17.51251000 11.16398000
  17.61211000  2.47251000  1.57470000
   1.44054000 16.49586000 17.99022000
  12.08474000  1.51375000 11.16346000
   7.09353000 17.50650000  8.24362000
   1.44134000  2.52708000 17.98997000
  17.61247000 16.55005000  1.57417000
   7.08905000  1.51858000  8.24485000
  12.07783000 17.51239000 11.16591000
   1.47660000 16.55230000  1.57427000
  17.64790000  2.53005000 17.99077000
   7.00863000  1.51337000 11.16515000
  12.00141000 17.50611000  8.24544000
   1.47633000  2.47508000  1.57464000
  17.64715000 16.49824000 17.98979000
  17.61686000  1.53017000  2.57458000
   1.43944000 17.51715000 17.07582000
   1.47204000 17.49489000  2.57391000
  17.64886000  1.50855000 17.07661000
   1.43867000  1.50847000 17.07257000
  17.61612000 17.49445000  2.57212000
   1.47280000  1.53051000  2.57245000
  17.64961000 17.51700000 17.07254000
  11.05451000  2.51959000  8.29631000
   8.01244000 16.58105000 11.21021000
  11.64983000  8.04428000  1.48319000
   7.04783000 10.94604000 17.91448000
  11.07601000  2.44410000 11.21071000
   8.03350000 16.50660000  8.29597000
   7.43932000  8.04425000  1.48329000
  12.04185000 10.94561000 17.91564000
   8.01349000  2.44796000 11.21010000
  11.05520000 16.51193000  8.29469000
   7.43854000 10.98070000  1.48328000
  12.04042000  8.07966000 17.91457000
   8.03342000  2.51439000  8.29544000
  11.07451000 16.57609000 11.20969000
  11.64961000 10.98057000  1.48350000
   7.04603000  8.07991000 17.91560000
   9.54427000  9.51254000  4.66140000
 


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


 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   198597. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      46713. kBytes
   fftplans  :      15529. kBytes
   grid      :      55185. kBytes
   one-center:        404. kBytes
   wavefun   :      50766. kBytes
 
     INWAV:  cpu time    5.4161: real time    5.4226
 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          847 (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    0.0173: real time    0.0173


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


    POTLOK:  cpu time    0.7296: real time    0.7298
    SETDIJ:  cpu time    0.0436: real time    0.0436
    TRIAL :  cpu time   10.7451: real time   10.7587
    CORREC:  cpu time    3.5277: real time    3.5290
    CHARGE:  cpu time    0.9264: real time    0.9268
    --------------------------------------------
      LOOP:  cpu time   15.9899: real time   16.0057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1778628E+04  (-0.1171500E-05)
 number of electron     829.9999966 magnetization       1.9999997
 augmentation part       30.1428707 magnetization       0.7993661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.60444151
  Ewald energy   TEWEN  =     46698.20831811
  -Hartree energ DENC   =    -75909.73863714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2356.12585332
  PAW double counting   =     77363.80244540   -77016.19952539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8758.52536442
  atomic energy  EATOM  =     33018.09488623
  ---------------------------------------------------
  free energy    TOTEN  =     -1778.62758238 eV

  energy without entropy =    -1778.62758238  energy(sigma->0) =    -1778.62758238


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




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


    POTLOK:  cpu time    0.7234: real time    0.7238
    SETDIJ:  cpu time    0.0433: real time    0.0433
    TRIAL :  cpu time   10.7231: real time   10.7269
    CORREC:  cpu time    3.5389: real time    3.5404
    CHARGE:  cpu time    0.9276: real time    0.9279
    --------------------------------------------
      LOOP:  cpu time   15.9571: real time   15.9632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170098E-05  (-0.4860392E-06)
 number of electron     829.9999966 magnetization       1.9999997
 augmentation part       30.1429897 magnetization       0.7993443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.60444151
  Ewald energy   TEWEN  =     46698.20831811
  -Hartree energ DENC   =    -75909.68480792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2356.12517399
  PAW double counting   =     77363.81677601   -77016.21018905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8758.58218242
  atomic energy  EATOM  =     33018.09488623
  ---------------------------------------------------
  free energy    TOTEN  =     -1778.62758355 eV

  energy without entropy =    -1778.62758355  energy(sigma->0) =    -1778.62758355


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




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7232: real time    0.7239
    SETDIJ:  cpu time    0.0430: real time    0.0430
    TRIAL :  cpu time   10.7344: real time   10.7380
    CORREC:  cpu time    3.5288: real time    3.5301
    CHARGE:  cpu time    0.9319: real time    0.9323
    --------------------------------------------
      LOOP:  cpu time   15.9624: real time   15.9679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4956892E-06  (-0.1574483E-06)
 number of electron     829.9999966 magnetization       1.9999997
 augmentation part       30.1429483 magnetization       0.7993491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.60444151
  Ewald energy   TEWEN  =     46698.20831811
  -Hartree energ DENC   =    -75909.70751993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2356.12554113
  PAW double counting   =     77363.85318140   -77016.25098226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8758.55545023
  atomic energy  EATOM  =     33018.09488623
  ---------------------------------------------------
  free energy    TOTEN  =     -1778.62758404 eV

  energy without entropy =    -1778.62758404  energy(sigma->0) =    -1778.62758404


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


  average scaling for gradient   0.9821


 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 -43.5201       2 -43.5197       3 -43.4492       4 -43.4972       5 -43.4985
       6 -43.5965       7 -43.5959       8 -43.6581       9 -43.3757      10 -43.5086
      11 -43.5090      12 -95.1339      13 -40.0820      14 -40.0739      15 -40.0824
      16 -40.0742      17 -40.0741      18 -40.0827      19 -40.0825      20 -40.0738
      21 -40.0307      22 -40.0844      23 -40.0722      24 -40.1013      25 -40.0310
      26 -40.0847      27 -40.0723      28 -40.1012      29 -40.0847      30 -40.0306
      31 -40.0725      32 -40.1015      33 -40.0303      34 -40.0847      35 -40.1014
      36 -40.0724      37 -40.4737      38 -40.7639      39 -40.4737      40 -40.7642
      41 -40.4733      42 -40.7631      43 -40.4733      44 -40.7633      45 -40.6929
      46 -40.6831      47 -40.6838      48 -40.7167      49 -40.6840      50 -40.6943
      51 -40.7163      52 -40.6853      53 -40.6958      54 -40.6817      55 -40.6841
      56 -40.7168      57 -40.6823      58 -40.6964      59 -40.6854      60 -40.7164
      61 -40.6963      62 -40.7318      63 -40.6966      64 -40.7321      65 -40.7330
      66 -40.6957      67 -40.6959      68 -40.7330      69 -40.6552      70 -40.6960
      71 -40.6993      72 -40.7579      73 -40.6967      74 -40.6562      75 -40.6979
      76 -40.7574      77 -40.6982      78 -40.6546      79 -40.6995      80 -40.7579
      81 -40.6539      82 -40.6977      83 -40.6983      84 -40.7572      85 -56.9558
      86 -56.9107      87 -56.9560      88 -56.9109      89 -56.9556      90 -56.9105
      91 -56.9107      92 -56.9558      93 -56.9166      94 -56.9327      95 -56.9513
      96 -56.9075      97 -56.9168      98 -56.9331      99 -56.9075     100 -56.9510
     101 -56.9164     102 -56.9329     103 -56.9513     104 -56.9078     105 -56.9329
     106 -56.9167     107 -56.9509     108 -56.9075     109 -56.5007     110 -56.5021
     111 -56.5008     112 -56.5024     113 -56.5022     114 -56.5005     115 -56.5004
     116 -56.5022     117 -56.4928     118 -56.4986     119 -56.5349     120 -56.4690
     121 -56.4931     122 -56.4990     123 -56.5346     124 -56.4689     125 -56.4988
     126 -56.4931     127 -56.5350     128 -56.4692     129 -56.4929     130 -56.4985
     131 -56.4689     132 -56.5346     133 -56.8064     134 -56.7092     135 -56.8064
     136 -56.7092     137 -56.8059     138 -56.7089     139 -56.8059     140 -56.7090
     141 -56.6623     142 -56.6796     143 -56.7103     144 -56.6729     145 -56.6802
     146 -56.6627     147 -56.6729     148 -56.7102     149 -56.6623     150 -56.6798
     151 -56.7103     152 -56.6730     153 -56.6799     154 -56.6627     155 -56.7102
     156 -56.6729     157 -57.3310     158 -57.2671     159 -57.3311     160 -57.2672
     161 -57.3306     162 -57.2669     163 -57.3306     164 -57.2669     165 -57.2135
     166 -57.2252     167 -57.2427     168 -57.2353     169 -57.2259     170 -57.2143
     171 -57.2354     172 -57.2430     173 -57.2142     174 -57.2249     175 -57.2429
     176 -57.2355     177 -57.2253     178 -57.2147     179 -57.2431     180 -57.2354
     181 -57.2465     182 -57.2248     183 -57.2466     184 -57.2250     185 -57.2251
     186 -57.2463     187 -57.2463     188 -57.2250     189 -57.1974     190 -57.2218
     191 -57.3468     192 -57.2765     193 -57.2225     194 -57.1979     195 -57.3462
     196 -57.2763     197 -57.2224     198 -57.1975     199 -57.3470     200 -57.2766
     201 -57.1970     202 -57.2222     203 -57.3463     204 -57.2763     205 -72.7495
     206 -71.9682     207 -72.7496     208 -71.9682     209 -72.7495     210 -71.9682
     211 -72.7493     212 -71.9681     213 -71.9107     214 -71.9093     215 -71.9371
     216 -71.9290     217 -71.9099     218 -71.9111     219 -71.9293     220 -71.9371
     221 -71.9107     222 -71.9095     223 -71.9372     224 -71.9291     225 -71.9095
     226 -71.9110     227 -71.9372     228 -71.9291     229 -71.9483     230 -71.9182
     231 -71.9484     232 -71.9183     233 -71.9182     234 -71.9484     235 -71.9483
     236 -71.9182     237 -71.8967     238 -71.9237     239 -72.1799     240 -71.9768
     241 -71.9245     242 -71.8975     243 -72.1794     244 -71.9764     245 -71.9242
     246 -71.8977     247 -72.1801     248 -71.9767     249 -71.8970     250 -71.9238
     251 -72.1793     252 -71.9763     253 -77.4335
 
 
 
 E-fermi :  -2.7493     XC(G=0):  -3.8097     alpha+bet : -2.8772


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0677      1.00000
      2     -23.9785      1.00000
      3     -23.9076      1.00000
      4     -23.8588      1.00000
      5     -23.6613      1.00000
      6     -23.6279      1.00000
      7     -23.6096      1.00000
      8     -23.5779      1.00000
      9     -23.5635      1.00000
     10     -23.5532      1.00000
     11     -23.5476      1.00000
     12     -23.5333      1.00000
     13     -23.5325      1.00000
     14     -23.5277      1.00000
     15     -23.5182      1.00000
     16     -23.5020      1.00000
     17     -23.5019      1.00000
     18     -23.4778      1.00000
     19     -23.4638      1.00000
     20     -23.4592      1.00000
     21     -23.4399      1.00000
     22     -23.4398      1.00000
     23     -23.4364      1.00000
     24     -23.4156      1.00000
     25     -20.2416      1.00000
     26     -19.4047      1.00000
     27     -19.4015      1.00000
     28     -19.4013      1.00000
     29     -19.3985      1.00000
     30     -19.3770      1.00000
     31     -19.3732      1.00000
     32     -19.3727      1.00000
     33     -19.3700      1.00000
     34     -18.0690      1.00000
     35     -17.9624      1.00000
     36     -17.8980      1.00000
     37     -17.8898      1.00000
     38     -17.8612      1.00000
     39     -17.8586      1.00000
     40     -17.8489      1.00000
     41     -17.8342      1.00000
     42     -17.8336      1.00000
     43     -17.8299      1.00000
     44     -17.8245      1.00000
     45     -17.8216      1.00000
     46     -17.8145      1.00000
     47     -17.8057      1.00000
     48     -17.8034      1.00000
     49     -17.7934      1.00000
     50     -17.7930      1.00000
     51     -17.7898      1.00000
     52     -17.7780      1.00000
     53     -17.7707      1.00000
     54     -17.7645      1.00000
     55     -17.7501      1.00000
     56     -17.7440      1.00000
     57     -17.7333      1.00000
     58     -17.7313      1.00000
     59     -17.7271      1.00000
     60     -17.7000      1.00000
     61     -17.6989      1.00000
     62     -17.6791      1.00000
     63     -17.6778      1.00000
     64     -17.6651      1.00000
     65     -17.6420      1.00000
     66     -17.6379      1.00000
     67     -17.6195      1.00000
     68     -17.6181      1.00000
     69     -17.6139      1.00000
     70     -17.5760      1.00000
     71     -17.5523      1.00000
     72     -17.5306      1.00000
     73     -17.5039      1.00000
     74     -16.8558      1.00000
     75     -16.7861      1.00000
     76     -16.7745      1.00000
     77     -16.7743      1.00000
     78     -16.7214      1.00000
     79     -16.7154      1.00000
     80     -16.7114      1.00000
     81     -16.6611      1.00000
     82     -15.9088      1.00000
     83     -15.8578      1.00000
     84     -15.8341      1.00000
     85     -15.8250      1.00000
     86     -15.8224      1.00000
     87     -15.8016      1.00000
     88     -15.7976      1.00000
     89     -15.7915      1.00000
     90     -15.7690      1.00000
     91     -15.7588      1.00000
     92     -15.7579      1.00000
     93     -15.7496      1.00000
     94     -15.7313      1.00000
     95     -15.7239      1.00000
     96     -15.7144      1.00000
     97     -15.7001      1.00000
     98     -13.6177      1.00000
     99     -13.5803      1.00000
    100     -13.5768      1.00000
    101     -13.5598      1.00000
    102     -13.5355      1.00000
    103     -13.5323      1.00000
    104     -13.5258      1.00000
    105     -13.4981      1.00000
    106     -13.4964      1.00000
    107     -13.4954      1.00000
    108     -13.4943      1.00000
    109     -13.4605      1.00000
    110     -13.4598      1.00000
    111     -13.4489      1.00000
    112     -13.4362      1.00000
    113     -13.4110      1.00000
    114     -13.0080      1.00000
    115     -12.9078      1.00000
    116     -12.9060      1.00000
    117     -12.9058      1.00000
    118     -12.7955      1.00000
    119     -12.7935      1.00000
    120     -12.7893      1.00000
    121     -12.6727      1.00000
    122     -12.4224      1.00000
    123     -12.3214      1.00000
    124     -12.2738      1.00000
    125     -12.2606      1.00000
    126     -12.2520      1.00000
    127     -12.2334      1.00000
    128     -12.2042      1.00000
    129     -12.1737      1.00000
    130     -12.1571      1.00000
    131     -12.1564      1.00000
    132     -12.1420      1.00000
    133     -12.1261      1.00000
    134     -12.1220      1.00000
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    448       1.0597      0.00000
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    450       1.0955      0.00000
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    549       3.7002      0.00000
    550       3.7178      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0586      1.00000
      2     -23.9709      1.00000
      3     -23.9006      1.00000
      4     -23.8515      1.00000
      5     -23.6613      1.00000
      6     -23.6279      1.00000
      7     -23.6096      1.00000
      8     -23.5779      1.00000
      9     -23.5635      1.00000
     10     -23.5531      1.00000
     11     -23.5476      1.00000
     12     -23.5333      1.00000
     13     -23.5325      1.00000
     14     -23.5277      1.00000
     15     -23.5182      1.00000
     16     -23.5020      1.00000
     17     -23.5019      1.00000
     18     -23.4778      1.00000
     19     -23.4638      1.00000
     20     -23.4593      1.00000
     21     -23.4399      1.00000
     22     -23.4398      1.00000
     23     -23.4364      1.00000
     24     -23.4156      1.00000
     25     -19.4047      1.00000
     26     -19.4015      1.00000
     27     -19.4013      1.00000
     28     -19.3985      1.00000
     29     -19.3768      1.00000
     30     -19.3729      1.00000
     31     -19.3724      1.00000
     32     -19.3697      1.00000
     33     -18.3850      1.00000
     34     -17.9596      1.00000
     35     -17.8972      1.00000
     36     -17.8871      1.00000
     37     -17.8813      1.00000
     38     -17.8588      1.00000
     39     -17.8583      1.00000
     40     -17.8337      1.00000
     41     -17.8323      1.00000
     42     -17.8309      1.00000
     43     -17.8297      1.00000
     44     -17.8215      1.00000
     45     -17.8127      1.00000
     46     -17.8102      1.00000
     47     -17.8032      1.00000
     48     -17.8028      1.00000
     49     -17.7932      1.00000
     50     -17.7895      1.00000
     51     -17.7878      1.00000
     52     -17.7774      1.00000
     53     -17.7645      1.00000
     54     -17.7555      1.00000
     55     -17.7500      1.00000
     56     -17.7440      1.00000
     57     -17.7331      1.00000
     58     -17.7311      1.00000
     59     -17.7270      1.00000
     60     -17.7000      1.00000
     61     -17.6986      1.00000
     62     -17.6791      1.00000
     63     -17.6778      1.00000
     64     -17.6647      1.00000
     65     -17.6420      1.00000
     66     -17.6379      1.00000
     67     -17.6195      1.00000
     68     -17.6181      1.00000
     69     -17.6134      1.00000
     70     -17.5760      1.00000
     71     -17.5523      1.00000
     72     -17.5306      1.00000
     73     -17.5039      1.00000
     74     -16.8539      1.00000
     75     -16.7846      1.00000
     76     -16.7741      1.00000
     77     -16.7732      1.00000
     78     -16.7201      1.00000
     79     -16.7151      1.00000
     80     -16.7110      1.00000
     81     -16.6608      1.00000
     82     -15.9064      1.00000
     83     -15.8560      1.00000
     84     -15.8340      1.00000
     85     -15.8249      1.00000
     86     -15.8207      1.00000
     87     -15.8015      1.00000
     88     -15.7974      1.00000
     89     -15.7898      1.00000
     90     -15.7689      1.00000
     91     -15.7587      1.00000
     92     -15.7578      1.00000
     93     -15.7493      1.00000
     94     -15.7311      1.00000
     95     -15.7239      1.00000
     96     -15.7143      1.00000
     97     -15.6999      1.00000
     98     -13.6149      1.00000
     99     -13.5797      1.00000
    100     -13.5747      1.00000
    101     -13.5592      1.00000
    102     -13.5346      1.00000
    103     -13.5319      1.00000
    104     -13.5252      1.00000
    105     -13.4973      1.00000
    106     -13.4960      1.00000
    107     -13.4952      1.00000
    108     -13.4935      1.00000
    109     -13.4603      1.00000
    110     -13.4597      1.00000
    111     -13.4481      1.00000
    112     -13.4360      1.00000
    113     -13.4105      1.00000
    114     -13.0062      1.00000
    115     -12.9068      1.00000
    116     -12.9047      1.00000
    117     -12.9045      1.00000
    118     -12.7945      1.00000
    119     -12.7928      1.00000
    120     -12.7885      1.00000
    121     -12.6721      1.00000
    122     -12.4111      1.00000
    123     -12.3208      1.00000
    124     -12.2731      1.00000
    125     -12.2586      1.00000
    126     -12.2509      1.00000
    127     -12.2329      1.00000
    128     -12.2005      1.00000
    129     -12.1691      1.00000
    130     -12.1568      1.00000
    131     -12.1557      1.00000
    132     -12.1415      1.00000
    133     -12.1252      1.00000
    134     -12.1212      1.00000
    135     -12.1053      1.00000
    136     -12.0933      1.00000
    137     -12.0538      1.00000
    138     -12.0431      1.00000
    139     -12.0194      1.00000
    140     -12.0129      1.00000
    141     -11.9893      1.00000
    142     -11.9867      1.00000
    143     -11.9855      1.00000
    144     -11.9331      1.00000
    145     -11.9092      1.00000
    146     -11.8174      1.00000
    147     -11.7286      1.00000
    148     -11.6913      1.00000
    149     -11.6137      1.00000
    150     -11.5982      1.00000
    151     -11.5896      1.00000
    152     -11.5658      1.00000
    153     -11.5646      1.00000
    154     -11.5622      1.00000
    155     -11.5175      1.00000
    156     -11.4756      1.00000
    157     -11.4737      1.00000
    158     -11.4696      1.00000
    159     -11.4551      1.00000
    160     -11.4423      1.00000
    161     -11.4294      1.00000
    162     -11.4263      1.00000
    163     -11.4057      1.00000
    164     -11.3458      1.00000
    165     -11.3082      1.00000
    166     -11.2594      1.00000
    167     -11.2444      1.00000
    168     -11.2288      1.00000
    169     -11.1104      1.00000
    170     -10.6966      1.00000
    171     -10.5656      1.00000
    172     -10.5045      1.00000
    173     -10.4912      1.00000
    174     -10.4263      1.00000
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    415      -2.2264      0.00000
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    550       3.8007      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   9.772   0.001   0.000   0.000   0.004   0.000   0.000
  9.772  31.350   0.006   0.000   0.000   0.014   0.001   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  10.295  -0.000
  0.000   0.000   0.000  -0.000   6.812   0.000  -0.000  10.296
  0.004   0.014  10.332   0.001   0.000  14.657   0.002   0.000
  0.000   0.001   0.001  10.295  -0.000   0.002  14.593  -0.000
  0.000   0.000   0.000  -0.000  10.296   0.000  -0.000  14.596
  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   9.772   0.001   0.000   0.000   0.004   0.000   0.000
  9.772  31.350   0.006   0.000   0.000   0.014   0.001   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  10.295  -0.000
  0.000   0.000   0.000  -0.000   6.812   0.000  -0.000  10.296
  0.004   0.014  10.332   0.001   0.000  14.657   0.002   0.000
  0.000   0.001   0.001  10.295  -0.000   0.002  14.593  -0.000
  0.000   0.000   0.000  -0.000  10.296   0.000  -0.000  14.596
  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
  1.042  -0.040  -0.025  -0.001  -0.000   0.003   0.000   0.000  -0.000  -0.004   0.059   0.000   0.086
 -0.040   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  -0.004  -0.000  -0.001   0.000   0.000  -0.000   0.001   0.004   0.000  -0.004
 -0.001   0.000  -0.004   0.151   0.000   0.000  -0.015  -0.000   0.000  -0.006  -0.002   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.145   0.000  -0.000  -0.014  -0.009   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  -0.009   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  -0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.010   0.000   0.002
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.000   0.073   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        0.158   0.156   0.054   0.367
  2        0.158   0.156   0.054   0.367
  3        0.163   0.165   0.058   0.387
  4        0.157   0.156   0.054   0.367
  5        0.157   0.156   0.054   0.367
  6        0.156   0.156   0.054   0.367
  7        0.156   0.156   0.054   0.367
  8        0.154   0.149   0.051   0.353
  9        0.162   0.164   0.058   0.384
 10        0.157   0.155   0.054   0.366
 11        0.157   0.155   0.054   0.366
 12        0.496   0.710   8.231   9.437
 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   0.697
 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   0.046   0.000   0.697
 23        0.650   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   0.046   0.000   0.697
 27        0.650   0.045   0.000   0.695
 28        0.653   0.046   0.000   0.699
 29        0.651   0.046   0.000   0.697
 30        0.650   0.046   0.000   0.696
 31        0.650   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   0.046   0.000   0.697
 35        0.653   0.046   0.000   0.699
 36        0.650   0.045   0.000   0.695
 37        0.639   0.049   0.000   0.688
 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        0.639   0.049   0.000   0.688
 44        0.648   0.047   0.000   0.695
 45        0.649   0.047   0.000   0.695
 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   0.695
 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   0.695
 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   0.695
 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   0.695
 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   0.695
 67        0.648   0.047   0.000   0.695
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.695
 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   0.695
 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   0.695
 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        0.858   1.764   0.000   2.622
 86        0.862   1.776   0.000   2.638
 87        0.858   1.764   0.000   2.622
 88        0.862   1.776   0.000   2.638
 89        0.858   1.764   0.000   2.622
 90        0.862   1.776   0.000   2.638
 91        0.862   1.776   0.000   2.638
 92        0.858   1.764   0.000   2.622
 93        0.860   1.770   0.000   2.630
 94        0.859   1.767   0.000   2.626
 95        0.858   1.764   0.000   2.622
 96        0.861   1.775   0.000   2.636
 97        0.860   1.770   0.000   2.630
 98        0.859   1.767   0.000   2.626
 99        0.861   1.775   0.000   2.636
100        0.858   1.764   0.000   2.622
101        0.860   1.770   0.000   2.630
102        0.859   1.767   0.000   2.626
103        0.858   1.764   0.000   2.622
104        0.861   1.775   0.000   2.636
105        0.859   1.767   0.000   2.626
106        0.860   1.770   0.000   2.630
107        0.858   1.764   0.000   2.622
108        0.861   1.775   0.000   2.636
109        0.865   1.779   0.000   2.644
110        0.864   1.778   0.000   2.641
111        0.865   1.779   0.000   2.644
112        0.864   1.778   0.000   2.641
113        0.864   1.778   0.000   2.641
114        0.865   1.779   0.000   2.644
115        0.865   1.779   0.000   2.644
116        0.864   1.778   0.000   2.641
117        0.865   1.778   0.000   2.643
118        0.864   1.779   0.000   2.643
119        0.863   1.772   0.000   2.635
120        0.867   1.787   0.000   2.654
121        0.865   1.778   0.000   2.643
122        0.864   1.779   0.000   2.643
123        0.863   1.772   0.000   2.635
124        0.867   1.787   0.000   2.654
125        0.864   1.779   0.000   2.643
126        0.865   1.778   0.000   2.643
127        0.863   1.772   0.000   2.635
128        0.867   1.787   0.000   2.654
129        0.865   1.778   0.000   2.643
130        0.864   1.779   0.000   2.643
131        0.867   1.787   0.000   2.654
132        0.863   1.772   0.000   2.635
133        0.859   1.789   0.000   2.648
134        0.862   1.801   0.000   2.663
135        0.859   1.789   0.000   2.648
136        0.862   1.801   0.000   2.663
137        0.859   1.789   0.000   2.648
138        0.862   1.801   0.000   2.663
139        0.859   1.789   0.000   2.648
140        0.862   1.801   0.000   2.663
141        0.860   1.798   0.000   2.658
142        0.860   1.796   0.000   2.656
143        0.859   1.792   0.000   2.650
144        0.862   1.802   0.000   2.663
145        0.860   1.796   0.000   2.656
146        0.860   1.798   0.000   2.658
147        0.862   1.802   0.000   2.663
148        0.859   1.792   0.000   2.650
149        0.860   1.798   0.000   2.658
150        0.860   1.796   0.000   2.656
151        0.859   1.792   0.000   2.650
152        0.862   1.802   0.000   2.663
153        0.860   1.796   0.000   2.656
154        0.860   1.798   0.000   2.658
155        0.859   1.792   0.000   2.650
156        0.862   1.802   0.000   2.663
157        0.867   1.770   0.000   2.637
158        0.868   1.776   0.000   2.643
159        0.867   1.770   0.000   2.637
160        0.868   1.776   0.000   2.643
161        0.867   1.770   0.000   2.637
162        0.868   1.776   0.000   2.643
163        0.867   1.770   0.000   2.637
164        0.868   1.776   0.000   2.643
165        0.867   1.772   0.000   2.639
166        0.867   1.771   0.000   2.638
167        0.867   1.769   0.000   2.636
168        0.867   1.773   0.000   2.640
169        0.867   1.771   0.000   2.638
170        0.867   1.772   0.000   2.639
171        0.867   1.773   0.000   2.640
172        0.867   1.770   0.000   2.636
173        0.867   1.772   0.000   2.639
174        0.867   1.771   0.000   2.638
175        0.867   1.769   0.000   2.636
176        0.867   1.773   0.000   2.640
177        0.867   1.771   0.000   2.638
178        0.867   1.772   0.000   2.639
179        0.867   1.770   0.000   2.636
180        0.867   1.773   0.000   2.640
181        0.867   1.769   0.000   2.635
182        0.868   1.776   0.000   2.644
183        0.867   1.769   0.000   2.635
184        0.868   1.776   0.000   2.644
185        0.868   1.776   0.000   2.644
186        0.867   1.769   0.000   2.635
187        0.867   1.769   0.000   2.635
188        0.868   1.776   0.000   2.644
189        0.868   1.773   0.000   2.640
190        0.867   1.772   0.000   2.639
191        0.866   1.766   0.000   2.632
192        0.867   1.774   0.000   2.641
193        0.867   1.772   0.000   2.639
194        0.868   1.773   0.000   2.640
195        0.866   1.766   0.000   2.632
196        0.867   1.774   0.000   2.641
197        0.867   1.772   0.000   2.639
198        0.867   1.773   0.000   2.640
199        0.866   1.766   0.000   2.632
200        0.867   1.774   0.000   2.641
201        0.867   1.773   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.866   1.766   0.000   2.632
204        0.867   1.774   0.000   2.641
205        1.232   2.627   0.000   3.859
206        1.244   2.625   0.000   3.869
207        1.232   2.627   0.000   3.859
208        1.244   2.625   0.000   3.869
209        1.232   2.627   0.000   3.859
210        1.244   2.625   0.000   3.869
211        1.232   2.627   0.000   3.859
212        1.244   2.625   0.000   3.869
213        1.243   2.617   0.000   3.860
214        1.244   2.618   0.000   3.862
215        1.243   2.616   0.000   3.859
216        1.244   2.621   0.000   3.865
217        1.244   2.618   0.000   3.862
218        1.243   2.617   0.000   3.861
219        1.244   2.621   0.000   3.865
220        1.243   2.616   0.000   3.859
221        1.243   2.618   0.000   3.861
222        1.244   2.618   0.000   3.861
223        1.243   2.616   0.000   3.859
224        1.244   2.621   0.000   3.865
225        1.244   2.618   0.000   3.861
226        1.243   2.618   0.000   3.861
227        1.243   2.616   0.000   3.859
228        1.244   2.621   0.000   3.865
229        1.243   2.614   0.000   3.857
230        1.244   2.624   0.000   3.868
231        1.243   2.614   0.000   3.857
232        1.244   2.624   0.000   3.868
233        1.244   2.625   0.000   3.869
234        1.243   2.614   0.000   3.857
235        1.243   2.614   0.000   3.857
236        1.244   2.625   0.000   3.869
237        1.244   2.618   0.000   3.862
238        1.243   2.617   0.000   3.861
239        1.243   2.623   0.000   3.866
240        1.244   2.623   0.000   3.867
241        1.243   2.617   0.000   3.861
242        1.244   2.618   0.000   3.862
243        1.243   2.623   0.000   3.866
244        1.244   2.623   0.000   3.867
245        1.243   2.618   0.000   3.861
246        1.244   2.618   0.000   3.862
247        1.243   2.623   0.000   3.866
248        1.244   2.623   0.000   3.867
249        1.244   2.618   0.000   3.862
250        1.243   2.618   0.000   3.861
251        1.243   2.623   0.000   3.866
252        1.244   2.623   0.000   3.867
253        1.597   3.159   0.000   4.756
------------------------------------------------
tot      213.817 348.019   8.830 570.666
 


 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       -0.001   0.053   0.560   0.613
 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       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   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   0.001   0.000   0.001
134        0.000   0.000   0.000   0.000
135       -0.000   0.001   0.000   0.001
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   0.001   0.000   0.001
140        0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000  -0.000   0.000  -0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000  -0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.001   0.000  -0.002
158        0.000  -0.000   0.000  -0.000
159       -0.000  -0.001   0.000  -0.002
160        0.000  -0.000   0.000  -0.000
161       -0.000  -0.001   0.000  -0.002
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  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.000  -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   0.001   0.000   0.001
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        0.001   0.003   0.000   0.004
206        0.000   0.000   0.000   0.000
207        0.001   0.003   0.000   0.004
208        0.000   0.000   0.000   0.000
209        0.001   0.003   0.000   0.004
210        0.000   0.000   0.000   0.000
211        0.001   0.003   0.000   0.004
212        0.000   0.000   0.000   0.000
213       -0.000  -0.000   0.000  -0.000
214        0.000  -0.000   0.000   0.000
215        0.000   0.000   0.000   0.000
216        0.000   0.000   0.000   0.000
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        0.002   0.004   0.000   0.005
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        0.002   0.004   0.000   0.005
244       -0.000  -0.000   0.000  -0.000
245       -0.000  -0.000   0.000  -0.000
246        0.000   0.000   0.000   0.000
247        0.002   0.004   0.000   0.005
248       -0.000  -0.000   0.000  -0.000
249        0.000   0.000   0.000   0.000
250        0.000  -0.000   0.000  -0.000
251        0.002   0.004   0.000   0.005
252       -0.000  -0.000   0.000  -0.000
253        0.014   0.990   0.000   1.004
------------------------------------------------
tot        0.025   1.073   0.560   1.658
 
    FORLOC:  cpu time    0.2927: real time    0.2927
    FORNL :  cpu time   15.2061: real time   15.2101
    STRESS:  cpu time   21.1396: real time   21.1454
    FORCOR:  cpu time    0.8679: real time    0.8682
    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)  -15.19235

 E6    (eV) :   -10.5828
 E8    (eV) :    -4.6095
 % E8        : 30.34
    FORVDW:  cpu time    2.6933: real time    2.6939

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   469.60444   469.60444   469.60444
  Ewald   12377.04766 18361.31008 15959.57344     1.60132     1.79870     0.38842
  Hartree 22425.29546 28196.64665 25287.77129     1.11770     0.49975     0.05453
  E(xc)   -3202.68166 -3201.33332 -3199.07453     0.00207     0.00711     0.00163
  Local  -44336.60592-56083.09900-50715.95852    -2.65051    -2.12291    -0.39663
  n-local -1190.84969 -1194.35301 -1193.40840     0.00445    -0.00090     0.00071
  augment   187.40777   192.84487   199.13581    -0.00611    -0.00239    -0.00097
  Kinetic 13277.71644 13264.75733 13197.55860    -0.04881    -0.18460    -0.04608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.16875    -5.93157    -5.90631     0.00044     0.00069     0.00022
  -------------------------------------------------------------------------------------
  Total       0.76577     0.44647    -0.70418     0.02056    -0.00454     0.00184
  in kB       0.17372     0.10129    -0.15975     0.00466    -0.00103     0.00042
  external pressure =        0.04 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
 -----------------------------------------------------------------------------------------------
   -.196E-01 -.734E+02 -.428E+01   0.183E-01 0.727E+02 0.426E+01   0.135E-02 0.891E+00 0.317E-01
   0.906E-02 0.734E+02 -.427E+01   -.849E-02 -.727E+02 0.425E+01   -.909E-03 -.891E+00 0.315E-01
   0.674E-02 0.205E-02 0.885E+02   -.667E-02 -.189E-02 -.876E+02   -.255E-03 -.443E-03 -.123E+01
   0.767E+02 0.909E-02 -.121E+01   -.760E+02 -.837E-02 0.125E+01   -.878E+00 -.867E-03 -.492E-01
   -.766E+02 -.501E-02 -.122E+01   0.760E+02 0.449E-02 0.126E+01   0.877E+00 0.639E-03 -.474E-01
   0.880E+02 -.383E-01 0.171E+02   -.876E+02 0.362E-01 -.173E+02   -.569E+00 0.250E-02 0.241E+00
   -.880E+02 0.256E-01 0.172E+02   0.876E+02 -.239E-01 -.173E+02   0.568E+00 -.225E-02 0.242E+00
   0.130E-02 0.243E-02 -.763E+02   -.132E-02 -.244E-02 0.757E+02   -.201E-05 -.410E-04 0.813E+00
   0.114E-01 -.309E-02 0.678E+02   -.105E-01 0.308E-02 -.672E+02   -.114E-02 0.995E-04 -.844E+00
   0.187E-02 -.710E+02 -.599E+01   -.232E-02 0.703E+02 0.590E+01   0.718E-03 0.875E+00 0.111E+00
   -.184E-01 0.710E+02 -.594E+01   0.178E-01 -.703E+02 0.585E+01   0.781E-03 -.875E+00 0.106E+00
   0.405E-02 -.670E-01 -.185E+03   -.374E-02 0.676E-01 0.190E+03   -.244E-03 -.114E-02 -.492E+01
   -.479E+02 0.412E+02 -.459E+02   0.504E+02 -.457E+02 0.483E+02   -.246E+01 0.455E+01 -.238E+01
   0.451E+02 -.432E+02 0.444E+02   -.474E+02 0.479E+02 -.466E+02   0.229E+01 -.471E+01 0.220E+01
   0.479E+02 -.412E+02 -.459E+02   -.504E+02 0.457E+02 0.483E+02   0.246E+01 -.455E+01 -.238E+01
   -.451E+02 0.432E+02 0.444E+02   0.474E+02 -.479E+02 -.466E+02   -.229E+01 0.471E+01 0.220E+01
   0.451E+02 0.432E+02 0.444E+02   -.474E+02 -.479E+02 -.467E+02   0.229E+01 0.471E+01 0.220E+01
   -.479E+02 -.412E+02 -.458E+02   0.504E+02 0.458E+02 0.482E+02   -.246E+01 -.455E+01 -.237E+01
   0.479E+02 0.412E+02 -.458E+02   -.504E+02 -.457E+02 0.482E+02   0.246E+01 0.455E+01 -.237E+01
   -.451E+02 -.432E+02 0.445E+02   0.474E+02 0.479E+02 -.467E+02   -.229E+01 -.471E+01 0.220E+01
   0.393E+02 -.332E+02 -.454E+02   -.441E+02 0.354E+02 0.476E+02   0.479E+01 -.215E+01 -.224E+01
   -.399E+02 0.447E+02 0.472E+02   0.445E+02 -.470E+02 -.496E+02   -.460E+01 0.232E+01 0.239E+01
   -.481E+02 -.412E+02 0.428E+02   0.504E+02 0.435E+02 -.474E+02   -.224E+01 -.237E+01 0.465E+01
   0.443E+02 0.422E+02 -.412E+02   -.465E+02 -.445E+02 0.459E+02   0.217E+01 0.225E+01 -.476E+01
   -.393E+02 0.332E+02 -.454E+02   0.441E+02 -.354E+02 0.476E+02   -.479E+01 0.215E+01 -.224E+01
   0.399E+02 -.447E+02 0.472E+02   -.445E+02 0.470E+02 -.496E+02   0.460E+01 -.232E+01 0.240E+01
   0.481E+02 -.412E+02 0.428E+02   -.504E+02 0.435E+02 -.474E+02   0.224E+01 -.237E+01 0.465E+01
   -.444E+02 0.422E+02 -.412E+02   0.465E+02 -.445E+02 0.459E+02   -.217E+01 0.225E+01 -.476E+01
   -.399E+02 -.447E+02 0.472E+02   0.445E+02 0.470E+02 -.496E+02   -.460E+01 -.232E+01 0.239E+01
   0.392E+02 0.333E+02 -.455E+02   -.440E+02 -.354E+02 0.477E+02   0.478E+01 0.215E+01 -.225E+01
   0.481E+02 0.412E+02 0.428E+02   -.504E+02 -.435E+02 -.474E+02   0.224E+01 0.237E+01 0.465E+01
   -.443E+02 -.422E+02 -.412E+02   0.465E+02 0.445E+02 0.459E+02   -.217E+01 -.225E+01 -.476E+01
   -.393E+02 -.332E+02 -.454E+02   0.440E+02 0.354E+02 0.477E+02   -.478E+01 -.215E+01 -.224E+01
   0.399E+02 0.447E+02 0.471E+02   -.446E+02 -.470E+02 -.495E+02   0.460E+01 0.232E+01 0.239E+01
   0.444E+02 -.422E+02 -.412E+02   -.465E+02 0.445E+02 0.459E+02   0.217E+01 -.225E+01 -.476E+01
   -.481E+02 0.412E+02 0.428E+02   0.504E+02 -.435E+02 -.474E+02   -.224E+01 0.237E+01 0.465E+01
   0.244E+01 0.120E+02 -.107E+03   -.513E+01 -.120E+02 0.112E+03   0.272E+01 0.404E-01 -.535E+01
   -.283E+02 -.540E+01 0.872E+02   0.319E+02 0.658E+01 -.916E+02   -.358E+01 -.117E+01 0.444E+01
   -.245E+01 -.120E+02 -.107E+03   0.514E+01 0.120E+02 0.112E+03   -.272E+01 -.398E-01 -.535E+01
   0.283E+02 0.542E+01 0.872E+02   -.319E+02 -.660E+01 -.916E+02   0.358E+01 0.118E+01 0.444E+01
   -.243E+01 0.120E+02 -.107E+03   0.512E+01 -.120E+02 0.112E+03   -.272E+01 0.389E-01 -.535E+01
   0.284E+02 -.555E+01 0.870E+02   -.320E+02 0.673E+01 -.915E+02   0.359E+01 -.118E+01 0.443E+01
   0.245E+01 -.120E+02 -.107E+03   -.514E+01 0.120E+02 0.112E+03   0.272E+01 -.398E-01 -.535E+01
   -.284E+02 0.557E+01 0.870E+02   0.320E+02 -.676E+01 -.914E+02   -.359E+01 0.118E+01 0.443E+01
   -.844E+02 0.298E+02 0.471E+01   0.887E+02 -.334E+02 -.609E+01   -.435E+01 0.361E+01 0.139E+01
   0.899E+02 -.260E+02 0.149E+01   -.946E+02 0.293E+02 -.569E+00   0.468E+01 -.333E+01 -.923E+00
   0.275E+01 -.816E+02 0.294E+02   -.394E+01 0.860E+02 -.331E+02   0.120E+01 -.436E+01 0.367E+01
   0.134E+01 0.879E+02 -.252E+02   -.279E+00 -.927E+02 0.284E+02   -.106E+01 0.476E+01 -.316E+01
   -.900E+02 0.260E+02 0.159E+01   0.947E+02 -.293E+02 -.677E+00   -.469E+01 0.332E+01 -.917E+00
   0.845E+02 -.297E+02 0.461E+01   -.888E+02 0.333E+02 -.599E+01   0.436E+01 -.361E+01 0.138E+01
   0.118E+01 -.877E+02 -.254E+02   -.106E+00 0.925E+02 0.285E+02   -.107E+01 -.475E+01 -.317E+01
   0.262E+01 0.818E+02 0.293E+02   -.381E+01 -.862E+02 -.330E+02   0.119E+01 0.436E+01 0.367E+01
   0.848E+02 0.296E+02 0.436E+01   -.891E+02 -.332E+02 -.573E+01   0.437E+01 0.359E+01 0.137E+01
   -.896E+02 -.262E+02 0.121E+01   0.943E+02 0.295E+02 -.273E+00   -.467E+01 -.335E+01 -.935E+00
   -.274E+01 0.817E+02 0.294E+02   0.393E+01 -.860E+02 -.331E+02   -.120E+01 0.436E+01 0.367E+01
   -.135E+01 -.879E+02 -.252E+02   0.289E+00 0.927E+02 0.284E+02   0.106E+01 -.476E+01 -.316E+01
   0.897E+02 0.261E+02 0.133E+01   -.944E+02 -.295E+02 -.402E+00   0.467E+01 0.334E+01 -.929E+00
   -.849E+02 -.295E+02 0.420E+01   0.893E+02 0.331E+02 -.557E+01   -.438E+01 -.358E+01 0.137E+01
   -.259E+01 -.818E+02 0.293E+02   0.378E+01 0.862E+02 -.330E+02   -.119E+01 -.437E+01 0.367E+01
   -.119E+01 0.877E+02 -.254E+02   0.123E+00 -.925E+02 0.285E+02   0.107E+01 0.475E+01 -.317E+01
   -.262E+00 0.275E+02 -.864E+02   -.864E+00 -.309E+02 0.910E+02   0.113E+01 0.339E+01 -.459E+01
   -.301E+01 -.298E+02 0.843E+02   0.411E+01 0.335E+02 -.887E+02   -.110E+01 -.367E+01 0.439E+01
   0.243E+00 -.275E+02 -.864E+02   0.884E+00 0.309E+02 0.910E+02   -.113E+01 -.339E+01 -.459E+01
   0.303E+01 0.298E+02 0.843E+02   -.414E+01 -.335E+02 -.887E+02   0.110E+01 0.367E+01 0.439E+01
   -.281E+01 0.297E+02 0.845E+02   0.391E+01 -.334E+02 -.889E+02   -.109E+01 0.366E+01 0.441E+01
   -.138E+00 -.276E+02 -.863E+02   -.994E+00 0.310E+02 0.909E+02   0.113E+01 -.340E+01 -.458E+01
   0.138E+00 0.276E+02 -.863E+02   0.995E+00 -.310E+02 0.909E+02   -.114E+01 0.340E+01 -.458E+01
   0.283E+01 -.297E+02 0.845E+02   -.393E+01 0.334E+02 -.889E+02   0.109E+01 -.366E+01 0.440E+01
   0.237E+02 -.849E+02 -.578E+01   -.270E+02 0.896E+02 0.488E+01   0.335E+01 -.469E+01 0.907E+00
   -.297E+02 0.810E+02 -.539E+01   0.333E+02 -.854E+02 0.673E+01   -.363E+01 0.436E+01 -.134E+01
   -.738E+02 0.243E+02 0.385E+02   0.773E+02 -.262E+02 -.428E+02   -.355E+01 0.189E+01 0.430E+01
   0.932E+02 0.635E+00 -.246E+02   -.980E+02 0.274E+00 0.278E+02   0.478E+01 -.902E+00 -.319E+01
   0.297E+02 -.810E+02 -.547E+01   -.333E+02 0.853E+02 0.681E+01   0.363E+01 -.435E+01 -.134E+01
   -.237E+02 0.848E+02 -.572E+01   0.271E+02 -.895E+02 0.482E+01   -.336E+01 0.469E+01 0.909E+00
   0.737E+02 0.244E+02 0.385E+02   -.773E+02 -.263E+02 -.428E+02   0.355E+01 0.189E+01 0.430E+01
   -.933E+02 0.735E+00 -.245E+02   0.981E+02 0.168E+00 0.277E+02   -.478E+01 -.896E+00 -.319E+01
   -.296E+02 -.813E+02 -.521E+01   0.332E+02 0.856E+02 0.653E+01   -.361E+01 -.437E+01 -.133E+01
   0.240E+02 0.844E+02 -.537E+01   -.274E+02 -.891E+02 0.445E+01   0.338E+01 0.467E+01 0.925E+00
   0.738E+02 -.243E+02 0.385E+02   -.773E+02 0.262E+02 -.428E+02   0.355E+01 -.189E+01 0.430E+01
   -.932E+02 -.656E+00 -.246E+02   0.980E+02 -.251E+00 0.278E+02   -.478E+01 0.900E+00 -.319E+01
   -.239E+02 -.845E+02 -.547E+01   0.273E+02 0.892E+02 0.456E+01   -.338E+01 -.467E+01 0.919E+00
   0.295E+02 0.814E+02 -.510E+01   -.331E+02 -.857E+02 0.643E+01   0.361E+01 0.438E+01 -.133E+01
   -.738E+02 -.243E+02 0.384E+02   0.773E+02 0.262E+02 -.428E+02   -.355E+01 -.189E+01 0.430E+01
   0.933E+02 -.752E+00 -.245E+02   -.981E+02 -.150E+00 0.277E+02   0.478E+01 0.896E+00 -.319E+01
   -.717E+02 -.451E+02 -.446E+02   0.721E+02 0.443E+02 0.450E+02   -.406E+00 0.756E+00 -.365E+00
   0.542E+02 0.699E+02 0.643E+02   -.545E+02 -.692E+02 -.647E+02   0.307E+00 -.692E+00 0.434E+00
   0.716E+02 0.451E+02 -.446E+02   -.720E+02 -.444E+02 0.450E+02   0.405E+00 -.756E+00 -.365E+00
   -.542E+02 -.699E+02 0.643E+02   0.545E+02 0.692E+02 -.648E+02   -.307E+00 0.691E+00 0.434E+00
   0.716E+02 -.451E+02 -.447E+02   -.720E+02 0.443E+02 0.450E+02   0.405E+00 0.756E+00 -.365E+00
   -.542E+02 0.699E+02 0.643E+02   0.545E+02 -.692E+02 -.647E+02   -.307E+00 -.692E+00 0.434E+00
   0.541E+02 -.699E+02 0.643E+02   -.544E+02 0.692E+02 -.647E+02   0.306E+00 0.691E+00 0.434E+00
   -.716E+02 0.451E+02 -.447E+02   0.720E+02 -.444E+02 0.451E+02   -.405E+00 -.756E+00 -.365E+00
   -.609E+02 -.358E+02 -.773E+02   0.612E+02 0.361E+02 0.767E+02   -.283E+00 -.344E+00 0.635E+00
   0.546E+02 0.446E+02 0.793E+02   -.550E+02 -.449E+02 -.786E+02   0.330E+00 0.293E+00 -.662E+00
   -.829E+02 -.403E+02 -.420E+02   0.822E+02 0.406E+02 0.423E+02   0.692E+00 -.323E+00 -.234E+00
   0.778E+02 0.433E+02 0.600E+02   -.772E+02 -.435E+02 -.605E+02   -.645E+00 0.270E+00 0.439E+00
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   -.870E+02 -.155E+03 0.805E+02   0.108E+03 0.158E+03 -.961E+02   -.208E+02 -.245E+01 0.156E+02
   0.676E+02 0.166E+03 -.114E+03   -.868E+02 -.169E+03 0.131E+03   0.193E+02 0.350E+01 -.174E+02
   0.209E+03 0.696E+01 0.169E+03   -.209E+03 -.202E+02 -.193E+03   0.457E-01 0.133E+02 0.236E+02
   -.196E+03 -.747E+02 -.608E+02   0.200E+03 0.908E+02 0.813E+02   -.347E+01 -.161E+02 -.205E+02
   -.673E+02 -.166E+03 -.114E+03   0.866E+02 0.169E+03 0.132E+03   -.193E+02 -.353E+01 -.174E+02
   0.868E+02 0.156E+03 0.808E+02   -.108E+03 -.158E+03 -.964E+02   0.208E+02 0.248E+01 0.157E+02
   -.209E+03 0.692E+01 0.169E+03   0.209E+03 -.202E+02 -.193E+03   -.441E-01 0.133E+02 0.236E+02
   0.197E+03 -.749E+02 -.607E+02   -.200E+03 0.910E+02 0.811E+02   0.351E+01 -.161E+02 -.205E+02
   0.103E-01 -.170E-01 -.671E+03   -.104E-01 0.169E-01 0.684E+03   0.670E-04 0.623E-04 -.133E+02
 -----------------------------------------------------------------------------------------------
   -.122E-01 -.197E-02 0.382E+02   0.514E-12 0.794E-12 -.227E-12   0.997E-02 0.950E-03 -.382E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00023      2.61411      0.07908        -0.000196     -0.002330     -0.000774
     19.08856     16.41077      0.07869        -0.000166      0.002361     -0.000819
      9.54407      9.51272     16.84815        -0.000126     -0.000188      0.009461
      6.93843      0.00023      9.69892         0.003390      0.000000      0.000384
     12.14990      0.00032      9.69901        -0.003176      0.000002      0.000575
      7.16704      9.51265      0.00040        -0.006274      0.000010      0.002197
     11.92123      9.51225      0.00042         0.006536     -0.000078      0.002533
      0.00002     19.02494      2.68446        -0.000020     -0.000029     -0.000326
     19.08839     19.02525     16.99166        -0.000108      0.000064     -0.003945
      9.54430      2.58745      9.76465         0.000188      0.000350      0.001184
      9.54401     16.43801      9.76396         0.000064     -0.000431      0.001219
      9.54429      9.51255      2.76972         0.000007     -0.000576      0.011867
     14.56944      2.10894      5.15474        -0.003799     -0.001356     -0.001401
      4.39479     16.97893     14.27654         0.004867      0.001662     -0.002821
      4.51864     16.91599      5.15452         0.003788      0.001176     -0.001616
     14.69398      2.04695     14.27673        -0.004686     -0.001758     -0.002639
      4.39535      2.04703     14.27621         0.004968     -0.001586     -0.002720
     14.57039     16.91565      5.15397        -0.003706      0.001535     -0.001373
      4.51876      2.10939      5.15446         0.003551     -0.001162     -0.001508
     14.69277     16.97839     14.27625        -0.005169      0.001386     -0.002899
     11.44218      5.05572      5.13158         0.003148      0.006641     -0.007793
      7.41804     13.91858     14.20662         0.002877     -0.002509      0.004901
     14.47025      5.11378      2.07781         0.002952     -0.005975     -0.005988
      4.44267     13.93085     17.30307        -0.001888      0.001969     -0.002338
      7.64614     13.96950      5.13205        -0.003361     -0.006888     -0.008069
     11.67076      5.10732     14.20659        -0.002927      0.002308      0.004571
      4.61922      5.11450      2.07801        -0.003156     -0.006152     -0.006838
     14.64563     13.93104     17.30360         0.002224      0.001976     -0.002299
      7.41858      5.10743     14.20759         0.002974      0.002610      0.005114
     11.44330     13.96862      5.13331         0.003522     -0.006770     -0.007866
      4.61864     13.91109      2.07771        -0.003235      0.006138     -0.006524
     14.64562      5.09483     17.30350         0.001964     -0.001974     -0.002202
      7.64646      5.05573      5.13267        -0.003563      0.006842     -0.008148
     11.66916     13.91834     14.20832        -0.003321     -0.002628      0.005032
      4.44262      5.09449     17.30341        -0.002144     -0.001808     -0.001888
     14.46968     13.91031      2.07781         0.003125      0.006304     -0.006630
     10.73719      7.19382      4.45945         0.021136      0.009828      0.007193
      8.47098     12.16569     15.28831        -0.001077      0.003390      0.004726
      8.35156     11.83110      4.45946        -0.021206     -0.009516      0.007172
     10.61718      6.85954     15.28869         0.001009     -0.003430      0.004556
      8.35176      7.19433      4.45983        -0.021253      0.009738      0.007191
     10.61464     12.16775     15.29289         0.000598      0.003620      0.005437
     10.73694     11.83084      4.45988         0.021366     -0.009725      0.007024
      8.47402      6.85751     15.29338        -0.000728     -0.003864      0.005121
     13.58893      1.07060      6.92590        -0.004708      0.000446     -0.001391
      5.28703     17.88353     12.34283        -0.000227     -0.008073     -0.000664
     16.34676      4.10072      1.09172         0.004199     -0.000230      0.001509
      2.63069     14.76955     18.26440         0.001835      0.006291      0.001321
     13.80366      1.14423     12.34095         0.000377      0.008017     -0.000393
      5.49666     17.95296      6.92731         0.004301     -0.000720     -0.001166
      2.63362      4.25151     18.26792         0.001973     -0.007357      0.001779
     16.34848     14.92013      1.09360         0.004553     -0.000792      0.002004
      5.48908      1.07732      6.93088         0.002785      0.001719     -0.000561
     13.79243     17.88925     12.34761        -0.000542     -0.006688      0.000441
      2.74169     14.92380      1.09161        -0.004101      0.000078      0.001557
     16.45786      4.25648     18.26470        -0.001693     -0.006165      0.001154
      5.29252      1.13869     12.34536         0.000979      0.007335      0.000063
     13.60353     17.94504      6.93341        -0.002395     -0.001436     -0.000461
      2.74004      4.10523      1.09431        -0.004293      0.000857      0.001933
     16.45506     14.77373     18.26778        -0.002173      0.007141      0.001610
     16.36560      1.14610      4.23514         0.001227      0.006099      0.001553
      2.62784     17.98088     15.38440         0.007563      0.002228      0.006084
      2.72350     17.87924      4.23426        -0.001276     -0.006210      0.001596
     16.46033      1.04456     15.38535        -0.007676     -0.002304      0.005924
      2.62525      1.04811     15.37912         0.007212     -0.001525      0.005159
     16.36358     17.88092      4.23120         0.000980     -0.006023      0.000800
      2.72549      1.14402      4.23147        -0.001079      0.005396      0.001067
     16.46268     17.97749     15.37936        -0.007171      0.001567      0.005207
     10.64669      4.21795      7.10083        -0.000469      0.002146      0.003685
      8.45008     14.95424     12.49140         0.005863      0.002505      0.000874
     13.10740      6.63078      0.87742        -0.022000     -0.001604     -0.014187
      5.30089     12.09720     18.21598         0.002455      0.009401      0.002941
     10.63742      4.06984     12.49305        -0.005593     -0.002814      0.000433
      8.44263     14.80905      7.09980         0.000457     -0.001908      0.003331
      5.98214      6.63027      0.87752         0.022146     -0.001102     -0.014548
     13.79009     12.09530     18.21469        -0.002230      0.009216      0.002973
      8.44724      4.07710     12.48950         0.005565     -0.001108     -0.000027
     10.63861     14.81846      7.09493        -0.001990     -0.000325      0.002700
      5.98100     12.39439      0.87773         0.021980      0.001281     -0.014475
     13.78770      6.92900     18.21589        -0.002593     -0.009633      0.002841
      8.44839      4.20908      7.09694         0.001600      0.000256      0.002734
     10.64240     14.94570     12.48795        -0.005546      0.000680     -0.000111
     13.10733     12.39402      0.87794        -0.022142      0.001496     -0.014603
      5.29762      6.93030     18.21412         0.002057     -0.008988      0.003089
     12.88642      5.22749      3.54069        -0.006123     -0.000725     -0.004795
      5.99341     13.78135     15.81988         0.001770      0.004097      0.000975
      6.20221     13.79754      3.54083         0.005696      0.001387     -0.004926
     13.09510      5.24440     15.82009        -0.001745     -0.004490      0.000501
      6.20276      5.22767      3.54110         0.006395     -0.001387     -0.004590
     13.09441     13.78129     15.82091        -0.001608      0.004094      0.000064
      5.99372      5.24429     15.82060         0.001240     -0.004129      0.000129
     12.88650     13.79700      3.54130        -0.006319      0.001454     -0.004272
     12.95075      3.52178      5.29593        -0.001340     -0.000253     -0.002313
      5.97386     15.51787     14.09554        -0.000694     -0.000739      0.001644
     14.65561      3.52616      3.53343        -0.001712      0.000116     -0.003163
      4.26928     15.50927     15.85163         0.002384      0.001514     -0.002141
      6.13735     15.50326      5.29601         0.001353      0.000567     -0.002159
     13.11494      3.50798     14.09561         0.000403      0.001509      0.001502
      4.26962      3.51636     15.85169         0.001851     -0.001734     -0.002110
     14.65592     15.49800      3.53323        -0.001906      0.000550     -0.002979
      6.13757      3.52204      5.29631         0.001305     -0.000480     -0.001841
     13.11343     15.51751     14.09618         0.000948     -0.000550      0.001753
      4.43291     15.49875      3.53321         0.001606     -0.000215     -0.003365
     14.81926      3.51652     15.85198        -0.002226     -0.001640     -0.002367
      5.97441      3.50810     14.09585        -0.000757      0.001025      0.001691
     12.95189     15.50270      5.29649        -0.001520      0.000220     -0.002150
      4.43314      3.52684      3.53348         0.001814      0.000240     -0.003495
     14.81846     15.50923     15.85187        -0.001681      0.001019     -0.002163
     14.09894      2.98052      4.70036        -0.001263     -0.003893     -0.003815
      4.83547     16.07582     14.69919         0.002341      0.006498      0.001175
      4.98925     16.04441      4.70025         0.001415      0.004206     -0.003884
     14.25327      2.95004     14.69939        -0.002705     -0.006656      0.000944
      4.83595      2.95003     14.69918         0.002814     -0.006078      0.001089
     14.09979     16.04381      4.70025        -0.001353      0.003710     -0.003932
      4.98942      2.98105      4.70043         0.001643     -0.003814     -0.003960
     14.25203     16.07551     14.69936        -0.002449      0.007034      0.000970
     12.35359      4.64275      4.69937        -0.003293     -0.003331     -0.006416
      6.53472     14.36326     14.66466         0.004537     -0.000576      0.000559
     14.04122      4.66011      2.97191        -0.001408     -0.000790     -0.009694
      4.85894     14.36303     16.39427         0.002671      0.005179      0.003597
      6.73478     14.38235      4.69960         0.003754      0.003074     -0.006431
     12.55396      4.66253     14.66475        -0.004465      0.000926      0.000690
      5.04792      4.66062      2.97213         0.001898     -0.000192     -0.009349
     14.22907     14.36306     16.39486        -0.003658      0.005296      0.003914
      6.53519      4.66261     14.66535         0.004502      0.000858      0.000691
     12.35429     14.38176      4.70033        -0.003727      0.002435     -0.006738
      5.04747     14.36485      2.97184         0.001885      0.000320     -0.009506
     14.22952      4.66273     16.39459        -0.003072     -0.005469      0.003723
      6.73522      4.64284      4.69997         0.003582     -0.002517     -0.006873
     12.55272     14.36305     14.66582        -0.004280     -0.000637      0.000598
      4.85911      4.66250     16.39464         0.002941     -0.005554      0.003589
     14.04116     14.36414      2.97205        -0.001952      0.000192     -0.009600
     12.23263      6.39730      2.93862        -0.011118      0.004702     -0.006801
      6.60974     12.62319     16.45797         0.002168     -0.000566      0.006383
      6.85602     12.62776      2.93876         0.011319     -0.004685     -0.005960
     12.47865      6.40250     16.45815        -0.001976      0.000548      0.006353
      6.85667      6.39732      2.93889         0.010583      0.004713     -0.006293
     12.47840     12.62315     16.45930        -0.002253     -0.001338      0.006611
     12.23250     12.62737      2.93916        -0.011126     -0.004454     -0.006662
      6.60977      6.40235     16.45913         0.002049      0.001187      0.006225
     12.37767      2.91639      6.49862        -0.005117     -0.000351      0.003484
      6.58518     16.13641     12.91736         0.006378     -0.002360     -0.001552
     15.84731      2.91167      2.93475         0.003904     -0.000947     -0.003442
      3.11685     16.10680     16.51767         0.001149      0.005049      0.002745
     12.50378      2.88949     12.91731        -0.006258      0.001158     -0.001732
      6.71004     16.10888      6.49873         0.005908     -0.000008      0.002945
      3.11715      2.91850     16.51731         0.000772     -0.005491      0.002431
     15.84730     16.11241      2.93402         0.004184      0.000502     -0.003652
      6.70964      2.91599      6.49911         0.005857     -0.000456      0.002665
     12.50145     16.13549     12.91801        -0.006429     -0.000911     -0.001556
      3.24138     16.11324      2.93433        -0.004258      0.000428     -0.003735
     15.97156      2.91896     16.51821        -0.000887     -0.005322      0.002415
      6.58614      2.88993     12.91769         0.005812      0.001516     -0.001648
     12.37996     16.10891      6.49929        -0.005863      0.000585      0.003722
      3.24159      2.91260      2.93443        -0.004469     -0.000495     -0.003501
     15.97106     16.10698     16.51741        -0.001348      0.005346      0.002137
     11.22880      7.21797      3.49370         0.003547      0.013935     -0.000611
      7.79535     11.96138     16.11291        -0.000608     -0.000504      0.005630
      7.85984     11.80704      3.49376        -0.003168     -0.014002     -0.000855
     11.29286      7.06404     16.11319         0.001012      0.000813      0.005873
      7.86023      7.21822      3.49403        -0.003298      0.013831     -0.001030
     11.29170     11.96234     16.11603        -0.000193      0.000244      0.006453
     11.22861     11.80678      3.49415         0.003060     -0.014287     -0.000637
      7.79666      7.06301     16.11624         0.000186      0.000435      0.007117
     12.77905      1.75032      7.17146        -0.008030     -0.000589      0.001310
      6.15839     17.25538     12.18189         0.004136     -0.002638     -0.000950
     16.55627      3.28872      1.78181         0.005747     -0.001272      0.000264
      2.44155     15.65567     17.66553         0.000975      0.003863     -0.002427
     12.93135      1.77133     12.18102        -0.003503      0.002869     -0.000884
      6.30760     17.27424      7.17215         0.007055     -0.000352      0.001400
      2.44305      3.36719     17.66684         0.001618     -0.003924     -0.002261
     16.55709     15.73359      1.78223         0.006228      0.001694      0.000341
      6.30309      1.75297      7.17407         0.006473      0.000449      0.001519
     12.92415     17.25743     12.18461        -0.004925     -0.001569     -0.001370
      2.53233     15.73599      1.78152        -0.005859      0.001464      0.000179
     16.64693      3.37025     17.66597        -0.000925     -0.003923     -0.002548
      6.16206      1.76909     12.18339         0.005020      0.002494     -0.001001
     12.78791     17.27085      7.17530        -0.005322      0.000008      0.001063
      2.53164      3.29159      1.78279        -0.005955     -0.001459     -0.000246
     16.64541     15.65813     17.66676        -0.001473      0.004885     -0.003138
     16.56494      1.78464      3.37954         0.003814      0.001924     -0.000759
      2.43746     17.28961     16.19884         0.000889      0.004024      0.004779
      2.52395     17.24045      3.37890        -0.004252     -0.001140     -0.001348
     16.65083      1.73601     16.19960        -0.001253     -0.003751      0.005420
      2.43635      1.73728     16.19570        -0.000012     -0.003373      0.003884
     16.56391     17.24077      3.37703         0.004310     -0.000445     -0.000722
      2.52505      1.78416      3.37734        -0.004526      0.000706     -0.001293
     16.65177     17.28825     16.19584        -0.000117      0.003922      0.003376
     11.27835      3.34927      7.25807        -0.002205      0.001082      0.001526
      7.76750     15.76465     12.25525         0.004662      0.001184     -0.000814
     12.44618      6.96221      1.67109        -0.012298      0.001459     -0.004992
      6.18621     11.93381     17.60813         0.001368     -0.001577      0.003855
     11.32072      3.26029     12.25600        -0.005021     -0.000979     -0.000137
      7.81015     15.67704      7.25753         0.002689     -0.002152      0.002119
      6.64315      6.96203      1.67124         0.012471      0.001086     -0.005451
     12.90359     11.93286     17.60830        -0.001008     -0.000586      0.003702
      7.76694      3.26444     12.25454         0.003884      0.000167     -0.000398
     11.27589     15.68239      7.25539        -0.003392     -0.000286      0.001846
      6.64230     12.06284      1.67128         0.012122     -0.001483     -0.005604
     12.90221      7.09206     17.60819        -0.001308      0.001541      0.003753
      7.81236      3.34401      7.25635         0.003024      0.000824      0.001704
     11.32162     15.75953     12.25391        -0.003996     -0.000868     -0.001366
     12.44601     12.06259      1.67153        -0.011705     -0.001866     -0.005036
      6.18430      7.09271     17.60799         0.001101      0.001143      0.004212
     10.90890      8.18146      2.61383         0.002955      0.011421      0.000601
      8.05027     10.96108     16.98017        -0.003710     -0.003232      0.001308
      8.17961     10.84354      2.61385        -0.002676     -0.011407      0.000443
     11.03786      8.06436     16.98041         0.003908      0.003311      0.001025
      8.18002      8.18162      2.61404        -0.003282      0.010952      0.000373
     11.03759     10.96179     16.98335         0.003811     -0.003524      0.001654
     10.90866     10.84345      2.61413         0.003298     -0.011710      0.000235
      8.05059      8.06358     16.98363        -0.003640      0.003545      0.001802
     11.99324      1.51856      8.24318        -0.001779      0.001732      0.002158
      7.00474     17.51251     11.16398         0.001633     -0.000190      0.000120
     17.61211      2.47251      1.57470         0.003226     -0.001415     -0.000973
      1.44054     16.49586     17.99022         0.001364      0.001796     -0.001106
     12.08474      1.51375     11.16346        -0.001466     -0.000270      0.000764
      7.09353     17.50650      8.24362         0.001497     -0.002246      0.001771
      1.44134      2.52708     17.98997         0.001408     -0.002298     -0.001161
     17.61247     16.55005      1.57417         0.002849      0.001055     -0.001059
      7.08905      1.51858      8.24485         0.000717      0.002196      0.001950
     12.07783     17.51239     11.16591        -0.002597      0.000252      0.000663
      1.47660     16.55230      1.57427        -0.002946      0.001385     -0.000834
     17.64790      2.53005     17.99077        -0.001280     -0.002077     -0.000566
      7.00863      1.51337     11.16515         0.002460      0.000276      0.000483
     12.00141     17.50611      8.24544        -0.000210     -0.002600      0.002132
      1.47633      2.47508      1.57464        -0.003366     -0.001015     -0.000765
     17.64715     16.49824     17.98979        -0.001530      0.002381     -0.001272
     17.61686      1.53017      2.57458         0.002806      0.000044      0.000302
      1.43944     17.51715     17.07582        -0.001210      0.002073      0.000274
      1.47204     17.49489      2.57391        -0.003279     -0.000156      0.000210
     17.64886      1.50855     17.07661         0.000893     -0.002402      0.000144
      1.43867      1.50847     17.07257        -0.001301     -0.002523     -0.000113
     17.61612     17.49445      2.57212         0.003603     -0.000060     -0.000751
      1.47280      1.53051      2.57245        -0.003389      0.000461     -0.000389
     17.64961     17.51700     17.07254         0.001216      0.002306     -0.000130
     11.05451      2.51959      8.29631         0.000051      0.003111      0.002516
      8.01244     16.58105     11.21021         0.003426      0.002879      0.002344
     11.64983      8.04428      1.48319        -0.004932      0.004268     -0.000957
      7.04783     10.94604     17.91448        -0.002552     -0.002741      0.002042
     11.07601      2.44410     11.21071        -0.002966     -0.003244      0.002617
      8.03350     16.50660      8.29597        -0.000107     -0.002849      0.002467
      7.43932      8.04425      1.48329         0.004838      0.004512     -0.001285
     12.04185     10.94561     17.91564         0.002916     -0.003211      0.002196
      8.01349      2.44796     11.21010         0.003860     -0.002174      0.002414
     11.05520     16.51193      8.29469         0.000079     -0.002300      0.002329
      7.43854     10.98070      1.48328         0.005211     -0.003858     -0.000771
     12.04042      8.07966     17.91457         0.002795      0.003012      0.002156
      8.03342      2.51439      8.29544         0.000634      0.002064      0.002122
     11.07451     16.57609     11.20969        -0.003702      0.002470      0.002884
     11.64961     10.98057      1.48350        -0.005110     -0.004126     -0.000905
      7.04603      8.07991     17.91560        -0.003120      0.002760      0.002051
      9.54427      9.51254      4.66140         0.000012      0.000004      0.026880
 -----------------------------------------------------------------------------------
    total drift:                               -0.002226     -0.001016     -0.000468


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.81993020 eV

  energy  without entropy=    -1793.81993020  energy(sigma->0) =    -1793.81993020
 


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


    POTLOK:  cpu time    0.7701: real time    0.7705


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


 stress matrix after NEB project (eV)
      0.76577      0.02056      0.00184
      0.02056      0.44647     -0.00454
      0.00184     -0.00454     -0.70418
  FORCES: max atom, RMS     0.026880    0.008112
  FORCE total and by dimension    0.129026    0.026880
  Stress total and by dimension    1.132477    0.765768
 writing wavefunctions
     LOOP+:  cpu time  141.5237: real time  141.6801
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.158   0.156   0.054   0.367
  2        0.158   0.156   0.054   0.367
  3        0.163   0.165   0.058   0.387
  4        0.157   0.156   0.054   0.367
  5        0.157   0.156   0.054   0.367
  6        0.156   0.156   0.054   0.367
  7        0.156   0.156   0.054   0.367
  8        0.154   0.149   0.051   0.353
  9        0.162   0.164   0.058   0.384
 10        0.157   0.155   0.054   0.366
 11        0.157   0.155   0.054   0.366
 12        0.496   0.710   8.231   9.437
 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   0.697
 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   0.046   0.000   0.697
 23        0.650   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   0.046   0.000   0.697
 27        0.650   0.045   0.000   0.695
 28        0.653   0.046   0.000   0.699
 29        0.651   0.046   0.000   0.697
 30        0.650   0.046   0.000   0.696
 31        0.650   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   0.046   0.000   0.697
 35        0.653   0.046   0.000   0.699
 36        0.650   0.045   0.000   0.695
 37        0.639   0.049   0.000   0.688
 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        0.639   0.049   0.000   0.688
 44        0.648   0.047   0.000   0.695
 45        0.649   0.047   0.000   0.695
 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   0.695
 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   0.695
 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   0.695
 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   0.695
 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   0.695
 67        0.648   0.047   0.000   0.695
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.695
 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   0.695
 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   0.695
 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        0.858   1.764   0.000   2.622
 86        0.862   1.776   0.000   2.638
 87        0.858   1.764   0.000   2.622
 88        0.862   1.776   0.000   2.638
 89        0.858   1.764   0.000   2.622
 90        0.862   1.776   0.000   2.638
 91        0.862   1.776   0.000   2.638
 92        0.858   1.764   0.000   2.622
 93        0.860   1.770   0.000   2.630
 94        0.859   1.767   0.000   2.626
 95        0.858   1.764   0.000   2.622
 96        0.861   1.775   0.000   2.636
 97        0.860   1.770   0.000   2.630
 98        0.859   1.767   0.000   2.626
 99        0.861   1.775   0.000   2.636
100        0.858   1.764   0.000   2.622
101        0.860   1.770   0.000   2.630
102        0.859   1.767   0.000   2.626
103        0.858   1.764   0.000   2.622
104        0.861   1.775   0.000   2.636
105        0.859   1.767   0.000   2.626
106        0.860   1.770   0.000   2.630
107        0.858   1.764   0.000   2.622
108        0.861   1.775   0.000   2.636
109        0.865   1.779   0.000   2.644
110        0.864   1.778   0.000   2.641
111        0.865   1.779   0.000   2.644
112        0.864   1.778   0.000   2.641
113        0.864   1.778   0.000   2.641
114        0.865   1.779   0.000   2.644
115        0.865   1.779   0.000   2.644
116        0.864   1.778   0.000   2.641
117        0.865   1.778   0.000   2.643
118        0.864   1.779   0.000   2.643
119        0.863   1.772   0.000   2.635
120        0.867   1.787   0.000   2.654
121        0.865   1.778   0.000   2.643
122        0.864   1.779   0.000   2.643
123        0.863   1.772   0.000   2.635
124        0.867   1.787   0.000   2.654
125        0.864   1.779   0.000   2.643
126        0.865   1.778   0.000   2.643
127        0.863   1.772   0.000   2.635
128        0.867   1.787   0.000   2.654
129        0.865   1.778   0.000   2.643
130        0.864   1.779   0.000   2.643
131        0.867   1.787   0.000   2.654
132        0.863   1.772   0.000   2.635
133        0.859   1.789   0.000   2.648
134        0.862   1.801   0.000   2.663
135        0.859   1.789   0.000   2.648
136        0.862   1.801   0.000   2.663
137        0.859   1.789   0.000   2.648
138        0.862   1.801   0.000   2.663
139        0.859   1.789   0.000   2.648
140        0.862   1.801   0.000   2.663
141        0.860   1.798   0.000   2.658
142        0.860   1.796   0.000   2.656
143        0.859   1.792   0.000   2.650
144        0.862   1.802   0.000   2.663
145        0.860   1.796   0.000   2.656
146        0.860   1.798   0.000   2.658
147        0.862   1.802   0.000   2.663
148        0.859   1.792   0.000   2.650
149        0.860   1.798   0.000   2.658
150        0.860   1.796   0.000   2.656
151        0.859   1.792   0.000   2.650
152        0.862   1.802   0.000   2.663
153        0.860   1.796   0.000   2.656
154        0.860   1.798   0.000   2.658
155        0.859   1.792   0.000   2.650
156        0.862   1.802   0.000   2.663
157        0.867   1.770   0.000   2.637
158        0.868   1.776   0.000   2.643
159        0.867   1.770   0.000   2.637
160        0.868   1.776   0.000   2.643
161        0.867   1.770   0.000   2.637
162        0.868   1.776   0.000   2.643
163        0.867   1.770   0.000   2.637
164        0.868   1.776   0.000   2.643
165        0.867   1.772   0.000   2.639
166        0.867   1.771   0.000   2.638
167        0.867   1.769   0.000   2.636
168        0.867   1.773   0.000   2.640
169        0.867   1.771   0.000   2.638
170        0.867   1.772   0.000   2.639
171        0.867   1.773   0.000   2.640
172        0.867   1.770   0.000   2.636
173        0.867   1.772   0.000   2.639
174        0.867   1.771   0.000   2.638
175        0.867   1.769   0.000   2.636
176        0.867   1.773   0.000   2.640
177        0.867   1.771   0.000   2.638
178        0.867   1.772   0.000   2.639
179        0.867   1.770   0.000   2.636
180        0.867   1.773   0.000   2.640
181        0.867   1.769   0.000   2.635
182        0.868   1.776   0.000   2.644
183        0.867   1.769   0.000   2.635
184        0.868   1.776   0.000   2.644
185        0.868   1.776   0.000   2.644
186        0.867   1.769   0.000   2.635
187        0.867   1.769   0.000   2.635
188        0.868   1.776   0.000   2.644
189        0.868   1.773   0.000   2.640
190        0.867   1.772   0.000   2.639
191        0.866   1.766   0.000   2.632
192        0.867   1.774   0.000   2.641
193        0.867   1.772   0.000   2.639
194        0.868   1.773   0.000   2.640
195        0.866   1.766   0.000   2.632
196        0.867   1.774   0.000   2.641
197        0.867   1.772   0.000   2.639
198        0.867   1.773   0.000   2.640
199        0.866   1.766   0.000   2.632
200        0.867   1.774   0.000   2.641
201        0.867   1.773   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.866   1.766   0.000   2.632
204        0.867   1.774   0.000   2.641
205        1.232   2.627   0.000   3.859
206        1.244   2.625   0.000   3.869
207        1.232   2.627   0.000   3.859
208        1.244   2.625   0.000   3.869
209        1.232   2.627   0.000   3.859
210        1.244   2.625   0.000   3.869
211        1.232   2.627   0.000   3.859
212        1.244   2.625   0.000   3.869
213        1.243   2.617   0.000   3.860
214        1.244   2.618   0.000   3.862
215        1.243   2.616   0.000   3.859
216        1.244   2.621   0.000   3.865
217        1.244   2.618   0.000   3.862
218        1.243   2.617   0.000   3.861
219        1.244   2.621   0.000   3.865
220        1.243   2.616   0.000   3.859
221        1.243   2.618   0.000   3.861
222        1.244   2.618   0.000   3.861
223        1.243   2.616   0.000   3.859
224        1.244   2.621   0.000   3.865
225        1.244   2.618   0.000   3.861
226        1.243   2.618   0.000   3.861
227        1.243   2.616   0.000   3.859
228        1.244   2.621   0.000   3.865
229        1.243   2.614   0.000   3.857
230        1.244   2.624   0.000   3.868
231        1.243   2.614   0.000   3.857
232        1.244   2.624   0.000   3.868
233        1.244   2.625   0.000   3.869
234        1.243   2.614   0.000   3.857
235        1.243   2.614   0.000   3.857
236        1.244   2.625   0.000   3.869
237        1.244   2.618   0.000   3.862
238        1.243   2.617   0.000   3.861
239        1.243   2.623   0.000   3.866
240        1.244   2.623   0.000   3.867
241        1.243   2.617   0.000   3.861
242        1.244   2.618   0.000   3.862
243        1.243   2.623   0.000   3.866
244        1.244   2.623   0.000   3.867
245        1.243   2.618   0.000   3.861
246        1.244   2.618   0.000   3.862
247        1.243   2.623   0.000   3.866
248        1.244   2.623   0.000   3.867
249        1.244   2.618   0.000   3.862
250        1.243   2.618   0.000   3.861
251        1.243   2.623   0.000   3.866
252        1.244   2.623   0.000   3.867
253        1.597   3.159   0.000   4.756
------------------------------------------------
tot      213.817 348.019   8.830 570.666
 


 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       -0.001   0.053   0.560   0.613
 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       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   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   0.001   0.000   0.001
134        0.000   0.000   0.000   0.000
135       -0.000   0.001   0.000   0.001
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   0.001   0.000   0.001
140        0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000  -0.000   0.000  -0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000  -0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.001   0.000  -0.002
158        0.000  -0.000   0.000  -0.000
159       -0.000  -0.001   0.000  -0.002
160        0.000  -0.000   0.000  -0.000
161       -0.000  -0.001   0.000  -0.002
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  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.000  -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   0.001   0.000   0.001
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        0.001   0.003   0.000   0.004
206        0.000   0.000   0.000   0.000
207        0.001   0.003   0.000   0.004
208        0.000   0.000   0.000   0.000
209        0.001   0.003   0.000   0.004
210        0.000   0.000   0.000   0.000
211        0.001   0.003   0.000   0.004
212        0.000   0.000   0.000   0.000
213       -0.000  -0.000   0.000  -0.000
214        0.000  -0.000   0.000   0.000
215        0.000   0.000   0.000   0.000
216        0.000   0.000   0.000   0.000
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        0.002   0.004   0.000   0.005
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        0.002   0.004   0.000   0.005
244       -0.000  -0.000   0.000  -0.000
245       -0.000  -0.000   0.000  -0.000
246        0.000   0.000   0.000   0.000
247        0.002   0.004   0.000   0.005
248       -0.000  -0.000   0.000  -0.000
249        0.000   0.000   0.000   0.000
250        0.000  -0.000   0.000  -0.000
251        0.002   0.004   0.000   0.005
252       -0.000  -0.000   0.000  -0.000
253        0.014   0.990   0.000   1.004
------------------------------------------------
tot        0.025   1.073   0.560   1.658
 

 total amount of memory used by VASP on root node   198597. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      46713. 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):      265.331
                            User time (sec):      262.448
                          System time (sec):        2.883
                         Elapsed time (sec):      267.407
  
                   Maximum memory used (kb):      550968.
                   Average memory used (kb):           0.
  
                          Minor page faults:       122589
                          Major page faults:            6
                 Voluntary context switches:         7797
