 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  21:43:16
 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 Cu 22Jun2005                  
 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 Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     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 Cu 22Jun2005                  :
 energy of atom  2       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (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 Cu  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 Cu  H  C  N  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.864  1.000  0.997- 232 2.10 229 2.10 220 2.11 224 2.11   9 3.65
   2  0.136  0.000  0.997- 225 2.10 221 2.10 228 2.11 233 2.11   9 3.65
   3  0.500  0.500  0.133- 211 2.10 213 2.10 215 2.10 217 2.10   6 3.56   7 3.56
   4  0.000  0.635  0.501- 219 2.10 226 2.11 230 2.11 223 2.11
   5  0.000  0.365  0.501- 222 2.10 231 2.11 227 2.11 218 2.11
   6  0.500  0.627  1.000- 252 2.10 248 2.10 257 2.10 245 2.11   3 3.56
   7  0.500  0.372  1.000- 244 2.10 256 2.10 249 2.10 253 2.11   3 3.56
   8  0.000  1.000  0.861- 234 2.12 236 2.12 240 2.12 239 2.12
   9  0.000  0.000  0.128- 241 2.10 238 2.10 235 2.10 237 2.10   1 3.65   2 3.65
  10  0.865  0.500  0.498- 242 2.10 250 2.11 254 2.11 246 2.11
  11  0.136  0.500  0.498- 247 2.10 255 2.11 251 2.11 243 2.11
  12  0.500  0.500  0.855- 258 1.91 214 2.01 210 2.01 216 2.02 212 2.02
  13  0.891  0.237  0.735- 113 1.09
  14  0.107  0.768  0.265- 114 1.09
  15  0.110  0.763  0.735- 115 1.09
  16  0.893  0.232  0.265- 116 1.09
  17  0.893  0.768  0.265- 117 1.09
  18  0.110  0.237  0.735- 118 1.09
  19  0.891  0.763  0.735- 119 1.09
  20  0.108  0.232  0.265- 120 1.09
  21  0.736  0.400  0.738- 121 1.09
  22  0.268  0.611  0.269- 122 1.09
  23  0.735  0.240  0.895- 123 1.09
  24  0.267  0.767  0.109- 124 1.09
  25  0.264  0.600  0.738- 125 1.09
  26  0.732  0.389  0.269- 126 1.09
  27  0.735  0.759  0.895- 127 1.09
  28  0.267  0.233  0.109- 128 1.09
  29  0.732  0.611  0.268- 129 1.09
  30  0.264  0.399  0.738- 130 1.09
  31  0.265  0.759  0.895- 131 1.09
  32  0.733  0.233  0.109- 132 1.09
  33  0.736  0.601  0.738- 133 1.09
  34  0.268  0.389  0.268- 134 1.09
  35  0.733  0.767  0.109- 135 1.09
  36  0.265  0.241  0.895- 136 1.09
  37  0.628  0.437  0.774- 161 1.08
  38  0.359  0.556  0.213- 162 1.09
  39  0.373  0.564  0.773- 163 1.08
  40  0.641  0.444  0.213- 164 1.09
  41  0.627  0.564  0.773- 165 1.08
  42  0.359  0.444  0.213- 166 1.09
  43  0.373  0.436  0.773- 167 1.08
  44  0.641  0.556  0.213- 168 1.09
  45  0.945  0.290  0.644- 169 1.09
  46  0.061  0.722  0.365- 170 1.09
  47  0.787  0.143  0.945- 171 1.09
  48  0.222  0.863  0.060- 172 1.09
  49  0.939  0.277  0.365- 173 1.09
  50  0.055  0.710  0.644- 174 1.09
  51  0.779  0.862  0.059- 175 1.09
  52  0.214  0.143  0.944- 176 1.09
  53  0.944  0.712  0.643- 177 1.09
  54  0.059  0.279  0.364- 178 1.09
  55  0.213  0.857  0.945- 179 1.09
  56  0.778  0.137  0.060- 180 1.09
  57  0.940  0.721  0.364- 181 1.09
  58  0.057  0.288  0.643- 182 1.09
  59  0.786  0.857  0.944- 183 1.09
  60  0.221  0.138  0.060- 184 1.09
  61  0.940  0.142  0.781- 185 1.09
  62  0.055  0.860  0.209- 186 1.09
  63  0.060  0.858  0.781- 187 1.09
  64  0.945  0.140  0.209- 188 1.09
  65  0.945  0.861  0.210- 189 1.09
  66  0.059  0.142  0.782- 190 1.09
  67  0.941  0.858  0.782- 191 1.09
  68  0.056  0.139  0.210- 192 1.09
  69  0.779  0.441  0.635- 193 1.09
  70  0.212  0.556  0.357- 194 1.09
  71  0.651  0.307  0.956- 195 1.08
  72  0.365  0.722  0.063- 196 1.09
  73  0.788  0.444  0.357- 197 1.09
  74  0.222  0.559  0.635- 198 1.09
  75  0.652  0.692  0.956- 199 1.08
  76  0.366  0.277  0.064- 200 1.09
  77  0.786  0.557  0.357- 201 1.09
  78  0.220  0.443  0.636- 202 1.09
  79  0.349  0.692  0.956- 203 1.08
  80  0.635  0.278  0.063- 204 1.09
  81  0.781  0.557  0.636- 205 1.09
  82  0.214  0.443  0.358- 206 1.09
  83  0.349  0.308  0.956- 207 1.08
  84  0.634  0.723  0.064- 208 1.09
  85  0.440  0.509  0.668- 209 1.10
  86  0.391  0.462  0.604- 209 1.10
  87  0.438  0.538  0.581- 209 1.10
  88  0.362  0.546  0.633- 209 1.10
  89  0.728  0.323  0.820- 121 1.40 123 1.41 137 1.46
  90  0.275  0.685  0.185- 124 1.40 122 1.40 138 1.46
  91  0.272  0.676  0.820- 125 1.40 131 1.41 139 1.46
  92  0.725  0.315  0.185- 132 1.40 126 1.40 140 1.46
  93  0.728  0.676  0.820- 133 1.40 127 1.41 141 1.46
  94  0.275  0.315  0.185- 128 1.40 134 1.40 142 1.46
  95  0.725  0.685  0.185- 135 1.40 129 1.40 144 1.46
  96  0.272  0.324  0.820- 130 1.40 136 1.41 143 1.46
  97  0.817  0.321  0.729- 121 1.40 113 1.40 145 1.46
  98  0.184  0.686  0.274- 114 1.40 122 1.40 146 1.46
  99  0.817  0.232  0.819- 113 1.40 123 1.41 147 1.47
 100  0.184  0.775  0.184- 124 1.40 114 1.40 148 1.46
 101  0.183  0.679  0.729- 125 1.40 115 1.40 150 1.46
 102  0.816  0.314  0.274- 116 1.40 126 1.40 149 1.46
 103  0.816  0.775  0.184- 135 1.40 117 1.40 151 1.46
 104  0.183  0.232  0.819- 118 1.40 136 1.41 152 1.47
 105  0.817  0.679  0.729- 133 1.40 119 1.40 153 1.46
 106  0.184  0.314  0.274- 120 1.40 134 1.40 154 1.46
 107  0.183  0.768  0.819- 115 1.40 131 1.41 155 1.47
 108  0.816  0.225  0.184- 132 1.40 116 1.40 156 1.46
 109  0.816  0.686  0.274- 117 1.40 129 1.40 157 1.46
 110  0.184  0.321  0.729- 130 1.40 118 1.40 158 1.46
 111  0.817  0.768  0.819- 119 1.40 127 1.41 159 1.47
 112  0.184  0.225  0.184- 128 1.40 120 1.40 160 1.46
 113  0.845  0.261  0.759-  13 1.09  97 1.40  99 1.40
 114  0.155  0.745  0.243-  14 1.09 100 1.40  98 1.40
 115  0.155  0.739  0.759-  15 1.09 101 1.40 107 1.40
 116  0.845  0.255  0.243-  16 1.09 108 1.40 102 1.40
 117  0.845  0.745  0.243-  17 1.09 103 1.40 109 1.40
 118  0.155  0.261  0.759-  18 1.09 104 1.40 110 1.40
 119  0.845  0.739  0.759-  19 1.09 111 1.40 105 1.40
 120  0.155  0.255  0.243-  20 1.09 112 1.40 106 1.40
 121  0.758  0.352  0.760-  21 1.09  97 1.40  89 1.40
 122  0.244  0.657  0.245-  22 1.09  90 1.40  98 1.40
 123  0.758  0.263  0.849-  23 1.09  99 1.41  89 1.41
 124  0.244  0.745  0.156-  24 1.09 100 1.40  90 1.40
 125  0.242  0.648  0.760-  25 1.09 101 1.40  91 1.40
 126  0.756  0.343  0.245-  26 1.09  92 1.40 102 1.40
 127  0.758  0.737  0.849-  27 1.09 111 1.41  93 1.41
 128  0.244  0.255  0.156-  28 1.09 112 1.40  94 1.40
 129  0.756  0.657  0.245-  29 1.09  95 1.40 109 1.40
 130  0.242  0.352  0.760-  30 1.09 110 1.40  96 1.40
 131  0.242  0.737  0.849-  31 1.09 107 1.41  91 1.41
 132  0.756  0.255  0.156-  32 1.09 108 1.40  92 1.40
 133  0.758  0.648  0.760-  33 1.09 105 1.40  93 1.40
 134  0.244  0.343  0.245-  34 1.09  94 1.40 106 1.40
 135  0.756  0.745  0.156-  35 1.09 103 1.40  95 1.40
 136  0.242  0.263  0.849-  36 1.09 104 1.41  96 1.41
 137  0.667  0.356  0.851- 195 1.41 161 1.41  89 1.46
 138  0.336  0.653  0.153- 162 1.40 196 1.41  90 1.46
 139  0.334  0.643  0.851- 203 1.41 163 1.41  91 1.46
 140  0.664  0.347  0.153- 164 1.40 204 1.41  92 1.46
 141  0.667  0.644  0.851- 199 1.41 165 1.41  93 1.46
 142  0.336  0.347  0.153- 166 1.40 200 1.41  94 1.46
 143  0.334  0.357  0.851- 207 1.41 167 1.41  96 1.46
 144  0.664  0.653  0.153- 168 1.40 208 1.41  95 1.46
 145  0.848  0.352  0.667- 169 1.40 193 1.40  97 1.46
 146  0.151  0.654  0.335- 194 1.41 170 1.41  98 1.46
 147  0.849  0.169  0.849- 171 1.40 185 1.41  99 1.47
 148  0.153  0.836  0.150- 186 1.40 172 1.41 100 1.46
 149  0.849  0.346  0.335- 197 1.40 173 1.41 102 1.46
 150  0.152  0.648  0.666- 174 1.40 198 1.41 101 1.46
 151  0.847  0.836  0.150- 189 1.40 175 1.41 103 1.46
 152  0.151  0.169  0.849- 176 1.40 190 1.41 104 1.47
 153  0.848  0.648  0.667- 177 1.40 205 1.41 105 1.46
 154  0.151  0.346  0.335- 206 1.40 178 1.41 106 1.46
 155  0.151  0.831  0.849- 179 1.40 187 1.41 107 1.47
 156  0.847  0.164  0.150- 188 1.40 180 1.41 108 1.46
 157  0.849  0.654  0.335- 201 1.40 181 1.41 109 1.46
 158  0.152  0.352  0.666- 182 1.40 202 1.41 110 1.46
 159  0.849  0.831  0.849- 183 1.40 191 1.41 111 1.47
 160  0.153  0.164  0.150- 192 1.40 184 1.41 112 1.46
 161  0.625  0.410  0.823-  37 1.08 210 1.34 137 1.41
 162  0.371  0.592  0.171-  38 1.09 211 1.35 138 1.40
 163  0.376  0.590  0.822-  39 1.08 212 1.34 139 1.41
 164  0.630  0.408  0.171-  40 1.09 213 1.35 140 1.40
 165  0.624  0.590  0.823-  41 1.08 214 1.34 141 1.41
 166  0.370  0.409  0.171-  42 1.09 215 1.35 142 1.40
 167  0.376  0.409  0.822-  43 1.08 216 1.34 143 1.41
 168  0.630  0.591  0.171-  44 1.09 217 1.35 144 1.40
 169  0.909  0.332  0.632-  45 1.09 218 1.35 145 1.40
 170  0.093  0.677  0.373-  46 1.09 219 1.35 146 1.41
 171  0.829  0.132  0.909-  47 1.09 220 1.35 147 1.40
 172  0.176  0.872  0.091-  48 1.09 221 1.35 148 1.41
 173  0.907  0.323  0.373-  49 1.09 222 1.35 149 1.41
 174  0.091  0.668  0.632-  50 1.09 223 1.35 150 1.40
 175  0.825  0.872  0.091-  51 1.09 224 1.35 151 1.41
 176  0.171  0.132  0.909-  52 1.09 225 1.35 152 1.40
 177  0.909  0.669  0.631-  53 1.09 226 1.35 153 1.40
 178  0.092  0.324  0.372-  54 1.09 227 1.35 154 1.41
 179  0.171  0.868  0.909-  55 1.09 228 1.35 155 1.40
 180  0.824  0.128  0.091-  56 1.09 229 1.35 156 1.41
 181  0.907  0.676  0.373-  57 1.09 230 1.35 157 1.41
 182  0.092  0.331  0.631-  58 1.09 231 1.35 158 1.40
 183  0.829  0.868  0.908-  59 1.09 232 1.35 159 1.40
 184  0.176  0.128  0.091-  60 1.09 233 1.35 160 1.41
 185  0.907  0.131  0.826-  61 1.09 234 1.35 147 1.41
 186  0.091  0.871  0.167-  62 1.09 235 1.35 148 1.40
 187  0.093  0.868  0.826-  63 1.09 236 1.35 155 1.41
 188  0.909  0.129  0.167-  64 1.09 237 1.35 156 1.40
 189  0.909  0.871  0.168-  65 1.09 238 1.35 151 1.40
 190  0.093  0.132  0.826-  66 1.09 239 1.35 152 1.41
 191  0.907  0.868  0.826-  67 1.09 240 1.35 159 1.41
 192  0.091  0.129  0.168-  68 1.09 241 1.35 160 1.40
 193  0.824  0.409  0.627-  69 1.09 242 1.35 145 1.40
 194  0.170  0.592  0.369-  70 1.09 243 1.35 146 1.41
 195  0.635  0.343  0.915-  71 1.08 244 1.35 137 1.41
 196  0.373  0.676  0.095-  72 1.09 245 1.35 138 1.41
 197  0.830  0.408  0.369-  73 1.09 246 1.35 149 1.40
 198  0.176  0.591  0.627-  74 1.09 247 1.35 150 1.41
 199  0.635  0.657  0.915-  75 1.08 248 1.35 141 1.41
 200  0.373  0.324  0.095-  76 1.09 249 1.35 142 1.41
 201  0.829  0.593  0.369-  77 1.09 250 1.35 157 1.40
 202  0.175  0.409  0.628-  78 1.09 251 1.35 158 1.41
 203  0.365  0.657  0.915-  79 1.08 252 1.35 139 1.41
 204  0.627  0.324  0.095-  80 1.09 253 1.35 140 1.41
 205  0.826  0.590  0.628-  81 1.09 254 1.35 153 1.41
 206  0.171  0.407  0.369-  82 1.09 255 1.35 154 1.40
 207  0.365  0.343  0.915-  83 1.08 256 1.35 143 1.41
 208  0.627  0.676  0.095-  84 1.09 257 1.35 144 1.41
 209  0.407  0.514  0.622-  87 1.10  86 1.10  88 1.10  85 1.10
 210  0.573  0.425  0.867- 161 1.34 244 1.36  12 2.01
 211  0.424  0.579  0.128- 162 1.35 245 1.37   3 2.10
 212  0.428  0.575  0.867- 163 1.34 252 1.36  12 2.02
 213  0.576  0.421  0.128- 164 1.35 253 1.37   3 2.10
 214  0.573  0.575  0.867- 165 1.34 248 1.36  12 2.01
 215  0.424  0.421  0.127- 166 1.35 249 1.37   3 2.10
 216  0.428  0.425  0.867- 167 1.34 256 1.36  12 2.02
 217  0.576  0.579  0.127- 168 1.35 257 1.37   3 2.10
 218  0.921  0.373  0.576- 169 1.35 242 1.37   5 2.11
 219  0.079  0.632  0.425- 170 1.35 243 1.37   4 2.10
 220  0.872  0.077  0.919- 171 1.35 234 1.37   1 2.11
 221  0.132  0.925  0.076- 172 1.35 235 1.37   2 2.10
 222  0.921  0.367  0.425- 173 1.35 246 1.37   5 2.10
 223  0.080  0.627  0.576- 174 1.35 247 1.37   4 2.11
 224  0.868  0.925  0.076- 175 1.35 238 1.37   1 2.11
 225  0.129  0.077  0.919- 176 1.35 239 1.37   2 2.10
 226  0.921  0.628  0.576- 177 1.35 254 1.37   4 2.11
 227  0.079  0.369  0.425- 178 1.35 255 1.37   5 2.11
 228  0.129  0.923  0.919- 179 1.35 236 1.37   2 2.11
 229  0.868  0.075  0.076- 180 1.35 237 1.37   1 2.10
 230  0.921  0.632  0.425- 181 1.35 250 1.37   4 2.11
 231  0.080  0.372  0.576- 182 1.35 251 1.37   5 2.11
 232  0.871  0.923  0.919- 183 1.35 240 1.37   1 2.10
 233  0.132  0.075  0.076- 184 1.35 241 1.37   2 2.11
 234  0.921  0.076  0.867- 185 1.35 220 1.37   8 2.12
 235  0.079  0.924  0.123- 186 1.35 221 1.37   9 2.10
 236  0.080  0.923  0.867- 187 1.35 228 1.37   8 2.12
 237  0.921  0.076  0.123- 188 1.35 229 1.37   9 2.10
 238  0.921  0.924  0.124- 189 1.35 224 1.37   9 2.10
 239  0.080  0.077  0.867- 190 1.35 225 1.37   8 2.12
 240  0.920  0.923  0.868- 191 1.35 232 1.37   8 2.12
 241  0.079  0.076  0.124- 192 1.35 233 1.37   9 2.10
 242  0.868  0.421  0.574- 193 1.35 218 1.37  10 2.10
 243  0.127  0.580  0.423- 194 1.35 219 1.37  11 2.11
 244  0.578  0.384  0.924- 195 1.35 210 1.36   7 2.10
 245  0.425  0.631  0.080- 196 1.35 211 1.37   6 2.11
 246  0.873  0.420  0.423- 197 1.35 222 1.37  10 2.11
 247  0.133  0.579  0.574- 198 1.35 223 1.37  11 2.10
 248  0.578  0.616  0.924- 199 1.35 214 1.36   6 2.10
 249  0.425  0.368  0.079- 200 1.35 215 1.37   7 2.10
 250  0.872  0.580  0.423- 201 1.35 230 1.37  10 2.11
 251  0.132  0.421  0.574- 202 1.35 231 1.37  11 2.11
 252  0.422  0.616  0.924- 203 1.35 212 1.36   6 2.10
 253  0.575  0.369  0.080- 204 1.35 213 1.37   7 2.11
 254  0.869  0.579  0.574- 205 1.35 226 1.37  10 2.11
 255  0.128  0.421  0.423- 206 1.35 227 1.37  11 2.11
 256  0.422  0.384  0.924- 207 1.35 216 1.36   7 2.10
 257  0.575  0.632  0.079- 208 1.35 217 1.37   6 2.10
 258  0.506  0.499  0.756-  12 1.91
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    258
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18054
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =              11   1  76 121  48   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.50, 12.48, 12.38 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.00, 24.95, 24.77 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   142 NGY =  143 NGZ =  144
 SYSTEM =  unknown system                          
 POSCAR =  Mg Cu  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.  35.61 35.67 35.95*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=  -0.838E-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 63.55  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =   2.00 11.00  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 =     839.0000    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.               =      27.53       185.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.803226  1.517877  8.778102  0.645172
  Thomas-Fermi vector in A             =   1.911053
 
 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          130
 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 :     7103.51
      direct lattice vectors                 reciprocal lattice vectors
    19.150700000  0.000000000  0.000000000     0.052217412  0.000000091 -0.000001732
    -0.000033487 19.186500000  0.000000000     0.000000000  0.052119980 -0.000000364
     0.000641097  0.000134969 19.332699989     0.000000000  0.000000000  0.051725832

  length of vectors
    19.150700000 19.186500000 19.332700000     0.052217412  0.052119980  0.051725832


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7103.51
      direct lattice vectors                 reciprocal lattice vectors
    19.150700000  0.000000000  0.000000000     0.052217412  0.000000091 -0.000001732
    -0.000033487 19.186500000  0.000000000     0.000000000  0.052119980 -0.000000364
     0.000641097  0.000134969 19.332699989     0.000000000  0.000000000  0.051725832

  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) 
   0.86389347  0.99997579  0.99652092
   0.13625148  0.00001905  0.99653178
   0.50003609  0.50000636  0.13349248
   0.00012846  0.63532288  0.50096003
   0.00011650  0.36471125  0.50094762
   0.50001515  0.62748469  0.99965085
   0.50009251  0.37245642  0.99968861
   0.00011651  0.99997466  0.86144253
   0.00005314  0.00001421  0.12832041
   0.86461109  0.49996210  0.49786941
   0.13586070  0.50004914  0.49790821
   0.50044169  0.49993040  0.85480559
   0.89068112  0.23688744  0.73467958
   0.10738803  0.76816065  0.26488695
   0.10965263  0.76311630  0.73464079
   0.89264612  0.23179914  0.26486833
   0.89254992  0.76811530  0.26502351
   0.10965745  0.23685773  0.73473752
   0.89056925  0.76317415  0.73475304
   0.10755105  0.23189556  0.26506955
   0.73643105  0.39952260  0.73829522
   0.26764235  0.61111895  0.26860708
   0.73495665  0.24047373  0.89499397
   0.26706105  0.76663619  0.10872511
   0.26391030  0.60048213  0.73809142
   0.73239625  0.38884391  0.26864949
   0.73485469  0.75933595  0.89503380
   0.26703766  0.23328305  0.10870494
   0.73233241  0.61104286  0.26842293
   0.26406243  0.39939595  0.73786900
   0.26525044  0.75928591  0.89506329
   0.73299504  0.23338625  0.10870235
   0.73632384  0.60050141  0.73811366
   0.26773178  0.38900601  0.26837224
   0.73305237  0.76670291  0.10868942
   0.26531063  0.24079375  0.89506639
   0.62751798  0.43663699  0.77360172
   0.35900055  0.55599725  0.21341872
   0.37261109  0.56354080  0.77320085
   0.64110910  0.44405656  0.21337733
   0.62725400  0.56352986  0.77333378
   0.35865679  0.44443339  0.21269042
   0.37305629  0.43618199  0.77303170
   0.64144560  0.55555163  0.21266352
   0.94533028  0.29039392  0.64449042
   0.06050329  0.72238244  0.36472195
   0.78709129  0.14297931  0.94456543
   0.22245559  0.86293289  0.06023370
   0.93928553  0.27725384  0.36492575
   0.05515416  0.70981122  0.64434611
   0.77871988  0.86238720  0.05946143
   0.21412322  0.14258841  0.94399748
   0.94384233  0.71183505  0.64342901
   0.05926186  0.27941526  0.36373088
   0.21318610  0.85699750  0.94459284
   0.77756353  0.13701519  0.06024146
   0.94042885  0.72110916  0.36403348
   0.05658421  0.28803133  0.64328314
   0.78598086  0.85748378  0.94390696
   0.22143767  0.13760154  0.05952195
   0.94040291  0.14172176  0.78113455
   0.05472149  0.86019398  0.20906288
   0.05978099  0.85811923  0.78124525
   0.94534355  0.13983956  0.20900547
   0.94452965  0.86081785  0.21040207
   0.05928313  0.14223826  0.78198751
   0.94092683  0.85780807  0.78199424
   0.05552955  0.13921255  0.21036120
   0.77856566  0.44114269  0.63535099
   0.21223767  0.55641998  0.35665220
   0.65147006  0.30749699  0.95569579
   0.36524167  0.72229127  0.06333880
   0.78812974  0.44370791  0.35652185
   0.22173035  0.55880720  0.63520615
   0.65150519  0.69216225  0.95575269
   0.36557611  0.27723563  0.06362226
   0.78643024  0.55718926  0.35734326
   0.21992705  0.44262602  0.63615739
   0.34880503  0.69215860  0.95557941
   0.63478143  0.27767344  0.06339932
   0.78052190  0.55727330  0.63633274
   0.21410422  0.44257378  0.35755326
   0.34859914  0.30797858  0.95567717
   0.63447307  0.72279892  0.06365122
   0.43955827  0.50851379  0.66833396
   0.39073340  0.46168704  0.60431652
   0.43827358  0.53847505  0.58066230
   0.36153158  0.54610088  0.63253245
   0.72819872  0.32349409  0.81992789
   0.27488051  0.68546556  0.18528917
   0.27211366  0.67638440  0.81983944
   0.72516941  0.31452923  0.18530004
   0.72810796  0.67642245  0.81986117
   0.27493887  0.31453600  0.18519555
   0.72515439  0.68546660  0.18519607
   0.27217466  0.32361657  0.81976961
   0.81688051  0.32143495  0.72870525
   0.18378322  0.68604555  0.27412933
   0.81716609  0.23160188  0.81896217
   0.18425897  0.77528029  0.18360239
   0.18349541  0.67860953  0.72856559
   0.81625710  0.31391619  0.27414381
   0.81577949  0.77527560  0.18364843
   0.18318770  0.23167797  0.81897821
   0.81679289  0.67859493  0.72866232
   0.18390110  0.31405535  0.27411536
   0.18310614  0.76830164  0.81898235
   0.81577696  0.22470149  0.18358584
   0.81617420  0.68598614  0.27413450
   0.18354596  0.32134322  0.72852214
   0.81702030  0.76838243  0.81897304
   0.18431283  0.22473433  0.18366602
   0.84536087  0.26122626  0.75873675
   0.15463190  0.74540470  0.24299968
   0.15497702  0.73877036  0.75867830
   0.84540371  0.25456478  0.24299503
   0.84533355  0.74537030  0.24307469
   0.15503205  0.26119290  0.75868813
   0.84523742  0.73880581  0.75875175
   0.15474592  0.25465599  0.24308555
   0.75844718  0.35200518  0.76014783
   0.24427071  0.65705871  0.24487009
   0.75825190  0.26326873  0.84876867
   0.24432763  0.74466886  0.15555148
   0.24190784  0.64798673  0.75998955
   0.75577522  0.34291647  0.24489492
   0.75813211  0.73663438  0.84875367
   0.24435393  0.25530863  0.15553130
   0.75571468  0.65702744  0.24478216
   0.24198304  0.35197860  0.75988351
   0.24200894  0.73656297  0.84877384
   0.75571644  0.25533208  0.15554682
   0.75836050  0.64797422  0.76004697
   0.24436520  0.34300091  0.24475888
   0.75573975  0.74469075  0.15551889
   0.24207338  0.26345532  0.84874849
   0.66666787  0.35639982  0.85088632
   0.33604170  0.65344119  0.15314260
   0.33362363  0.64337556  0.85073270
   0.66402081  0.34656760  0.15315916
   0.66657334  0.64350325  0.85080046
   0.33607511  0.34653998  0.15299001
   0.33368736  0.35658328  0.85068563
   0.66401248  0.65346933  0.15298898
   0.84799587  0.35195737  0.66655563
   0.15125281  0.65414770  0.33490873
   0.84901394  0.16911450  0.84920161
   0.15270678  0.83581527  0.15002457
   0.84881424  0.34577827  0.33493459
   0.15241085  0.64813176  0.66640821
   0.84743178  0.83582778  0.15018440
   0.15136737  0.16920675  0.84930558
   0.84805957  0.64823287  0.66651632
   0.15145018  0.34612174  0.33485907
   0.15122441  0.83076723  0.84927455
   0.84733139  0.16416959  0.15000336
   0.84864142  0.65397310  0.33489942
   0.15233723  0.35167332  0.66635804
   0.84879787  0.83087564  0.84926213
   0.15266905  0.16418470  0.15019889
   0.62454094  0.40958012  0.82275678
   0.37051700  0.59157516  0.17128596
   0.37589657  0.59032804  0.82248832
   0.62956727  0.40845266  0.17127665
   0.62435067  0.59045938  0.82256229
   0.37036945  0.40860120  0.17082818
   0.37613228  0.40947797  0.82238487
   0.62971903  0.59140317  0.17082301
   0.90921930  0.33205612  0.63175345
   0.09291898  0.67667577  0.37292411
   0.82935568  0.13203384  0.90874218
   0.17622127  0.87225276  0.09141972
   0.90702803  0.32308757  0.37304463
   0.09120698  0.66809813  0.63161690
   0.82452238  0.87199634  0.09117454
   0.17148313  0.13188478  0.90854356
   0.90860949  0.66926823  0.63122895
   0.09245783  0.32446823  0.37239341
   0.17089644  0.86789708  0.90878770
   0.82381196  0.12771780  0.09140886
   0.90746207  0.67586062  0.37256565
   0.09178027  0.33063638  0.63109447
   0.82865935  0.86818479  0.90849390
   0.17560798  0.12800968  0.09120247
   0.90738746  0.13142515  0.82564205
   0.09093672  0.87105920  0.16726013
   0.09283367  0.86844388  0.82572067
   0.90912171  0.12895304  0.16721617
   0.90883004  0.87137452  0.16808982
   0.09269817  0.13171024  0.82614689
   0.90749578  0.86834381  0.82614172
   0.09125549  0.12864917  0.16806913
   0.82446080  0.40892739  0.62729727
   0.17020335  0.59229303  0.36898209
   0.63506581  0.34293938  0.91511429
   0.37331335  0.67594648  0.09460293
   0.83004784  0.40772993  0.36892674
   0.17585768  0.59107994  0.62720262
   0.63503503  0.65684187  0.91508843
   0.37349758  0.32376969  0.09464948
   0.82904401  0.59250724  0.36929348
   0.17477854  0.40947934  0.62766039
   0.36521513  0.65673137  0.91498394
   0.62672488  0.32402925  0.09465258
   0.82561824  0.59045971  0.62777263
   0.17129801  0.40743597  0.36937107
   0.36512320  0.34331204  0.91504394
   0.62656937  0.67625503  0.09466965
   0.40737251  0.51357914  0.62151795
   0.57290952  0.42498491  0.86703720
   0.42385436  0.57868672  0.12751349
   0.42767177  0.57494504  0.86659649
   0.57621144  0.42131826  0.12752538
   0.57271659  0.57502218  0.86681995
   0.42377264  0.42133703  0.12707692
   0.42781615  0.42485826  0.86658149
   0.57630154  0.57867734  0.12708675
   0.92071950  0.37322764  0.57635095
   0.07911818  0.63249851  0.42539583
   0.87170669  0.07676210  0.91904649
   0.13246317  0.92487112  0.07572455
   0.92094386  0.36727087  0.42547497
   0.07961910  0.62688464  0.57626871
   0.86829684  0.92473769  0.07584714
   0.12912809  0.07666984  0.91903407
   0.92072153  0.62800835  0.57606904
   0.07910937  0.36864528  0.42502651
   0.12855309  0.92318588  0.91906459
   0.86759199  0.07512260  0.07569972
   0.92095739  0.63167605  0.42514548
   0.07962232  0.37194237  0.57598370
   0.87103875  0.92336935  0.91902890
   0.13183403  0.07527427  0.07585076
   0.92056252  0.07641274  0.86702220
   0.07910583  0.92418541  0.12307748
   0.07967255  0.92349324  0.86706254
   0.92096653  0.07583214  0.12303041
   0.92100506  0.92439441  0.12391078
   0.07976661  0.07657691  0.86747480
   0.92043240  0.92345049  0.86750014
   0.07909440  0.07563200  0.12388440
   0.86760256  0.42126873  0.57361569
   0.12739212  0.57964782  0.42292592
   0.57811257  0.38383735  0.92413217
   0.42538133  0.63135274  0.07954864
   0.87285911  0.42029619  0.42290161
   0.13266626  0.57876176  0.57356655
   0.57803935  0.61599016  0.92404837
   0.42549836  0.36837095  0.07945243
   0.87191947  0.57950814  0.42307334
   0.13158142  0.42126717  0.57385983
   0.42223095  0.61594586  0.92388544
   0.57465583  0.36861800  0.07960347
   0.86875840  0.57869922  0.57391828
   0.12841478  0.42055940  0.42310179
   0.42219399  0.38401456  0.92395785
   0.57455969  0.63165816  0.07947829
   0.50630066  0.49866562  0.75611477
 
 position of ions in cartesian coordinates  (Angst):
  16.54477000 19.18617000 19.26544000
   2.60995000  0.00050000 19.26565000
   9.57611000  9.59339000  2.58077000
   0.00276000 12.18969000  9.68491000
   0.00254000  6.99760000  9.68467000
   9.57626000 12.03937000 19.32595000
   9.57775000  7.14627000 19.32668000
   0.00275000 19.18613000 16.65401000
   0.00110000  0.00029000  2.48078000
  16.55821000  9.59259000  9.62516000
   2.60213000  9.59426000  9.62591000
   9.58434000  9.59203000 16.52570000
  17.05763000  4.54514000 14.20334000
   2.05670000 14.73835000  5.12098000
   2.10037000 14.64163000 14.20259000
  17.09496000  4.44745000  5.12062000
  17.09310000 14.73748000  5.12362000
   2.10048000  4.54457000 14.20446000
  17.05547000 14.64274000 14.20476000
   2.05984000  4.44930000  5.12451000
  14.10363000  7.66554000 14.27324000
   5.12569000 11.72527000  5.19290000
  14.07550000  4.61397000 17.30265000
   5.11445000 14.70908000  2.10195000
   5.05452000 11.52125000 14.26930000
  14.02606000  7.46059000  5.19372000
  14.07353000 14.56912000 17.30342000
   5.11402000  4.47590000  2.10156000
  14.02483000 11.72381000  5.18934000
   5.05744000  7.66311000 14.26500000
   5.08028000 14.56816000 17.30399000
  14.03743000  4.47788000  2.10151000
  14.10157000 11.52162000 14.26973000
   5.12741000  7.46370000  5.18836000
  14.03851000 14.71036000  2.10126000
   5.08145000  4.62011000 17.30405000
  12.01789000  8.37764000 14.95581000
   6.87523000 10.66767000  4.12596000
   7.13624000 10.81248000 14.94806000
  12.27781000  8.51992000  4.12516000
  12.01283000 10.81227000 14.95063000
   6.86865000  8.52715000  4.11188000
   7.14477000  8.36891000 14.94479000
  12.28425000 10.65912000  4.11136000
  18.10414000  5.57173000 12.45974000
   1.15889000 13.86004000  7.05106000
  15.07395000  2.74340000 18.26100000
   4.26019000 16.55667000  1.16448000
  17.98820000  5.31958000  7.05500000
   1.05663000 13.61888000 12.45695000
  14.91304000 16.54620000  1.14955000
   4.10121000  2.73590000 18.25002000
  18.07563000 13.65771000 12.43922000
   1.13513000  5.36105000  7.03190000
   4.08324000 16.44291000 18.26153000
  14.89092000  2.62885000  1.16463000
  18.01008000 13.83561000  7.03775000
   1.08403000  5.52640000 12.43640000
  15.05266000 16.45224000 18.24827000
   4.24072000  2.64010000  1.15072000
  18.00987000  2.71925000 15.10144000
   1.04806000 16.50414000  4.04175000
   1.14532000 16.46441000 15.10358000
  18.10412000  2.68306000  4.04064000
  18.08851000 16.51611000  4.06764000
   1.13581000  2.72916000 15.11793000
  18.01988000 16.45844000 15.11806000
   1.06356000  2.67103000  4.06685000
  14.91047000  8.46407000 12.28305000
   4.06471000 10.67580000  6.89505000
  12.47671000  5.89992000 18.47618000
   6.99465000 13.85825000  1.22451000
  15.09345000  8.51325000  6.89253000
   4.24668000 10.72164000 12.28025000
  12.47737000 13.28030000 18.47728000
   7.00107000  5.31919000  1.22999000
  15.06090000 10.69056000  6.90841000
   4.21215000  8.49253000 12.29864000
   6.68045000 13.28023000 18.47393000
  12.15654000  5.32759000  1.22568000
  14.94793000 10.69221000 12.30203000
   4.10046000  8.49149000  6.91247000
   6.67652000  5.90916000 18.47582000
  12.15062000 13.86799000  1.23055000
   8.41826000  9.75669000 12.92070000
   7.48319000  8.85824000 11.68307000
   8.39360000 10.33153000 11.22577000
   6.92397000 10.47785000 12.22856000
  13.94603000  6.20683000 15.85142000
   5.26425000 13.15171000  3.58214000
   5.21167000 12.97756000 15.84971000
  13.88761000  6.03474000  3.58235000
  13.94428000 12.97829000 15.85013000
   5.26538000  6.03487000  3.58033000
  13.88731000 13.15173000  3.58034000
   5.21285000  6.20918000 15.84836000
  15.64429000  6.16731000 14.08784000
   3.51973000 13.16285000  5.29966000
  15.64982000  4.44374000 15.83275000
   3.52878000 14.87494000  3.54953000
   3.51451000 13.02024000 14.08514000
  15.63206000  6.02299000  5.29994000
  15.62284000 14.87485000  3.55042000
   3.50869000  4.44520000 15.83306000
  15.64260000 13.01996000 14.08701000
   3.52200000  6.02566000  5.29939000
   3.50711000 14.74113000 15.83314000
  15.62281000  4.31126000  3.54921000
  15.63046000 13.16171000  5.29976000
   3.51549000  6.16555000 14.08430000
  15.64701000 14.74268000 15.83296000
   3.52983000  4.31189000  3.55076000
  16.18973000  5.01212000 14.66843000
   2.96144000 14.30174000  4.69784000
   2.96838000 14.17452000 14.66730000
  16.19022000  4.88424000  4.69775000
  16.18886000 14.30108000  4.69929000
   2.96945000  5.01148000 14.66749000
  16.18735000 14.17520000 14.66872000
   2.96364000  4.88599000  4.69950000
  14.52527000  6.75385000 14.69571000
   4.67809000 12.60669000  4.73400000
  14.52159000  5.05132000 16.40899000
   4.67912000 14.28761000  3.00723000
   4.63317000 12.43270000 14.69265000
  14.47377000  6.57940000  4.73448000
  14.51928000 14.13355000 16.40870000
   4.67964000  4.89850000  3.00684000
  14.47260000 12.60609000  4.73230000
   4.63462000  6.75334000 14.69060000
   4.63516000 14.13218000 16.40909000
  14.47259000  4.89895000  3.00714000
  14.52360000 12.43246000 14.69376000
   4.67991000  6.58102000  4.73185000
  14.47302000 14.28803000  3.00660000
   4.63641000  5.05490000 16.40860000
  12.76769000  6.83818000 16.44993000
   6.43551000 12.53727000  2.96066000
   6.38965000 12.34424000 16.44696000
  12.71655000  6.64944000  2.96098000
  12.76587000 12.34669000 16.44827000
   6.43616000  6.64891000  2.95771000
   6.39088000  6.84170000 16.44605000
  12.71638000 12.53781000  2.95769000
  16.24013000  6.75292000 12.88632000
   2.89679000 12.55085000  6.47469000
  16.25975000  3.24483000 16.41736000
   2.92451000 16.03639000  2.90038000
  16.25559000  6.63432000  6.47519000
   2.91918000 12.43547000 12.88347000
  16.22898000 16.03663000  2.90347000
   2.89933000  3.24660000 16.41937000
  16.24134000 12.43741000 12.88556000
   2.90058000  6.64091000  6.47373000
   2.89657000 15.93963000 16.41877000
  16.22708000  3.14986000  2.89997000
  16.25227000 12.54750000  6.47451000
   2.91778000  6.74747000 12.88250000
  16.25559000 15.94171000 16.41853000
   2.92381000  3.15015000  2.90375000
  11.96091000  7.85852000 15.90611000
   7.09575000 11.35028000  3.31142000
   7.19919000 11.32644000 15.90092000
  12.05675000  7.83680000  3.31124000
  11.95726000 11.32896000 15.90235000
   7.09293000  7.83965000  3.30257000
   7.20371000  7.85656000 15.89892000
  12.05965000 11.34698000  3.30247000
  17.41258000  6.37108000 12.21350000
   1.77968000 12.98309000  7.20963000
  15.88332000  2.53339000 17.56844000
   3.37479000 16.73549000  1.76739000
  17.37045000  6.19897000  7.21196000
   1.74706000 12.81855000 12.21086000
  15.79021000 16.73057000  1.76265000
   3.28460000  2.53053000 17.56460000
  17.40089000 12.84100000 12.20336000
   1.77086000  6.22546000  7.19937000
   3.27334000 16.65203000 17.56932000
  15.77663000  2.45047000  1.76718000
  17.37875000 12.96745000  7.20270000
   1.75805000  6.34384000 12.20076000
  15.86996000 16.65755000 17.56364000
   3.36307000  2.45607000  1.76319000
  17.37763000  2.52170000 15.96189000
   1.74158000 16.71260000  3.23359000
   1.77833000 16.66251000 15.96341000
  17.41042000  2.47418000  3.23274000
  17.40481000 16.71865000  3.24963000
   1.77576000  2.52717000 15.97165000
  17.37968000 16.66059000 15.97155000
   1.74771000  2.46835000  3.24923000
  15.78939000  7.84597000 12.12735000
   3.25973000 11.36408000  7.13342000
  12.16253000  6.57993000 17.69163000
   7.14925000 12.96906000  1.82893000
  15.89622000  7.82296000  7.13235000
   3.36818000 11.34084000 12.12552000
  12.16193000 12.60262000 17.69113000
   7.15279000  6.21202000  1.82983000
  15.87699000 11.36819000  7.13944000
   3.34752000  7.85656000 12.13437000
   6.99469000 12.60050000 17.68911000
  12.00227000  6.21700000  1.82989000
  15.81155000 11.32894000 12.13654000
   3.28070000  7.81732000  7.14094000
   6.99294000  6.58708000 17.69027000
  11.99928000 12.97498000  1.83022000
   7.80185000  9.85387000 12.01562000
  10.97216000  8.15409000 16.76217000
   8.11717000 11.10299000  2.46518000
   8.19075000 11.03130000 16.75365000
  11.03492000  8.08364000  2.46541000
  10.96846000 11.03278000 16.75797000
   8.11561000  8.08400000  2.45674000
   8.19352000  8.15166000 16.75336000
  11.03664000 11.10281000  2.45693000
  17.63278000  7.16101000 11.14242000
   1.51542000 12.13549000  8.22405000
  16.69438000  1.47292000 17.76765000
   2.53678000 17.74505000  1.46396000
  17.63698000  7.04670000  8.22558000
   1.52511000 12.02780000 11.14083000
  16.62851000 17.74249000  1.46633000
   2.47348000  1.47115000 17.76741000
  17.63281000 12.04936000 11.13697000
   1.51526000  7.07307000  8.21691000
   2.46244000 17.71283000 17.76800000
  16.61504000  1.44135000  1.46348000
  17.63723000 12.11971000  8.21921000
   1.52518000  7.13635000 11.13532000
  16.68156000 17.71635000 17.76731000
   2.52476000  1.44426000  1.46640000
  17.62997000  1.46621000 16.76188000
   1.51498000 17.73190000  2.37942000
   1.52631000 17.71872000 16.76266000
  17.63723000  1.45497000  2.37851000
  17.63794000 17.73591000  2.39553000
   1.52814000  1.46936000 16.77063000
  17.62745000 17.71790000 16.77112000
   1.51479000  1.45113000  2.39502000
  16.61555000  8.08275000 11.08954000
   2.43990000 11.12147000  8.17630000
  11.07184000  7.36462000 17.86597000
   8.14638000 12.11346000  1.53789000
  16.71612000  8.06407000  8.17583000
   2.54100000 11.10449000 11.08859000
  11.07043000 11.81882000 17.86435000
   8.14863000  7.06776000  1.53603000
  16.69812000 11.11879000  8.17915000
   2.52023000  8.08272000 11.09426000
   8.08659000 11.81797000 17.86120000
  11.00510000  7.07250000  1.53895000
  16.63768000 11.10329000 11.09539000
   2.45949000  8.06912000  8.17970000
   8.08589000  7.36802000 17.86260000
  11.00325000 12.11932000  1.53653000
   9.69648000  9.56775000 14.61774000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   95676

 maximum and minimum number of plane-waves per node :      9570     9563

 maximum number of plane-waves:     95676
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   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 142

 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   197171. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47773. kBytes
   fftplans  :      14923. kBytes
   grid      :      52987. kBytes
   one-center:        404. kBytes
   wavefun   :      51084. kBytes
 
     INWAV:  cpu time    5.7477: real time    5.7595
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          808 (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    0.0222: real time    0.0221


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


    POTLOK:  cpu time    0.6392: real time    0.6403
    SETDIJ:  cpu time    0.0448: real time    0.0448
    TRIAL :  cpu time   10.4223: real time   10.4321
    CORREC:  cpu time    3.1711: real time    3.1733
    CHARGE:  cpu time    0.8012: real time    0.8015
    --------------------------------------------
      LOOP:  cpu time   15.0948: real time   15.1082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1799449E+04  (-0.1816385E-03)
 number of electron     838.9999992 magnetization       2.9932019
 augmentation part       31.1642121 magnetization       1.1042849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.35871339
  Ewald energy   TEWEN  =     46502.23090934
  -Hartree energ DENC   =    -76177.31083665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2394.32566012
  PAW double counting   =     77839.71133986   -77532.24113332
  entropy T*S    EENTRO =        -0.00203184
  eigenvalues    EBANDS =     -8832.01919629
  atomic energy  EATOM  =     33528.49779765
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.44870076 eV

  energy without entropy =    -1799.44666892  energy(sigma->0) =    -1799.44768484


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




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


    POTLOK:  cpu time    0.6332: real time    0.6340
    SETDIJ:  cpu time    0.0408: real time    0.0408
    TRIAL :  cpu time   10.3119: real time   10.3156
    CORREC:  cpu time    3.2094: real time    3.2105
    CHARGE:  cpu time    0.8078: real time    0.8082
    --------------------------------------------
      LOOP:  cpu time   15.0041: real time   15.0098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3134822E-03  (-0.1285594E-03)
 number of electron     838.9999992 magnetization       2.9926916
 augmentation part       31.1653284 magnetization       1.1032882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.35871339
  Ewald energy   TEWEN  =     46502.23090934
  -Hartree energ DENC   =    -76177.75294973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2394.33131486
  PAW double counting   =     77839.87841025   -77532.44354271
  entropy T*S    EENTRO =        -0.00210967
  eigenvalues    EBANDS =     -8831.54763544
  atomic energy  EATOM  =     33528.49779765
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.44901424 eV

  energy without entropy =    -1799.44690457  energy(sigma->0) =    -1799.44795941


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




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


    POTLOK:  cpu time    0.6349: real time    0.6352
    SETDIJ:  cpu time    0.0407: real time    0.0407
    TRIAL :  cpu time   10.3581: real time   10.3606
    CORREC:  cpu time    3.2092: real time    3.2104
    CHARGE:  cpu time    0.8115: real time    0.8118
    --------------------------------------------
      LOOP:  cpu time   15.0550: real time   15.0592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2041726E-03  (-0.5979094E-04)
 number of electron     838.9999992 magnetization       2.9922527
 augmentation part       31.1662259 magnetization       1.1024628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.35871339
  Ewald energy   TEWEN  =     46502.23090934
  -Hartree energ DENC   =    -76178.20086127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2394.33698702
  PAW double counting   =     77840.04733098   -77532.64777121
  entropy T*S    EENTRO =        -0.00217389
  eigenvalues    EBANDS =     -8831.07021464
  atomic energy  EATOM  =     33528.49779765
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.44921841 eV

  energy without entropy =    -1799.44704453  energy(sigma->0) =    -1799.44813147


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7522: real time    0.7530
    SETDIJ:  cpu time    0.0405: real time    0.0405
    TRIAL :  cpu time   10.3760: real time   10.3794
    CORREC:  cpu time    3.1872: real time    3.1881
    CHARGE:  cpu time    0.7999: real time    0.8001
    --------------------------------------------
      LOOP:  cpu time   15.1569: real time   15.1617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8267515E-04  (-0.1034635E-04)
 number of electron     838.9999992 magnetization       2.9920364
 augmentation part       31.1666179 magnetization       1.1020754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.35871339
  Ewald energy   TEWEN  =     46502.23090934
  -Hartree energ DENC   =    -76178.56867561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2394.34155506
  PAW double counting   =     77840.18620069   -77532.81473413
  entropy T*S    EENTRO =        -0.00220435
  eigenvalues    EBANDS =     -8830.67889358
  atomic energy  EATOM  =     33528.49779765
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.44930109 eV

  energy without entropy =    -1799.44709674  energy(sigma->0) =    -1799.44819891


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.6456: real time    0.6456
    SETDIJ:  cpu time    0.0404: real time    0.0404
    TRIAL :  cpu time   10.3446: real time   10.3471
    CORREC:  cpu time    3.1769: real time    3.1778
    CHARGE:  cpu time    0.8087: real time    0.8089
    --------------------------------------------
      LOOP:  cpu time   15.0168: real time   15.0204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1258420E-04  (-0.1073979E-05)
 number of electron     838.9999992 magnetization       2.9919433
 augmentation part       31.1667085 magnetization       1.1019356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.35871339
  Ewald energy   TEWEN  =     46502.23090934
  -Hartree energ DENC   =    -76178.73845479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2394.34356376
  PAW double counting   =     77840.25082549   -77532.89125654
  entropy T*S    EENTRO =        -0.00221638
  eigenvalues    EBANDS =     -8830.49920761
  atomic energy  EATOM  =     33528.49779765
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.44931367 eV

  energy without entropy =    -1799.44709730  energy(sigma->0) =    -1799.44820549


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.6312: real time    0.6320
    SETDIJ:  cpu time    0.0405: real time    0.0405
    TRIAL :  cpu time   10.3318: real time   10.3367
    CORREC:  cpu time    3.2322: real time    3.2328
    CHARGE:  cpu time    0.8055: real time    0.8058
    --------------------------------------------
      LOOP:  cpu time   15.0422: real time   15.0483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132190E-05  (-0.1360111E-05)
 number of electron     838.9999992 magnetization       2.9918098
 augmentation part       31.1665588 magnetization       1.1018324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.35871339
  Ewald energy   TEWEN  =     46502.23090934
  -Hartree energ DENC   =    -76178.79525661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2394.34405572
  PAW double counting   =     77840.27372489   -77532.91618741
  entropy T*S    EENTRO =        -0.00222993
  eigenvalues    EBANDS =     -8830.44085539
  atomic energy  EATOM  =     33528.49779765
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.44931481 eV

  energy without entropy =    -1799.44708487  energy(sigma->0) =    -1799.44819984


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.6321: real time    0.6323
    SETDIJ:  cpu time    0.0406: real time    0.0406
    TRIAL :  cpu time   10.3621: real time   10.3644
    CORREC:  cpu time    3.1816: real time    3.1826
    CHARGE:  cpu time    0.8202: real time    0.8205
    --------------------------------------------
      LOOP:  cpu time   15.0371: real time   15.0410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1340515E-05  (-0.6836840E-06)
 number of electron     838.9999992 magnetization       2.9917870
 augmentation part       31.1663571 magnetization       1.1018798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.35871339
  Ewald energy   TEWEN  =     46502.23090934
  -Hartree energ DENC   =    -76178.81777802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2394.34341188
  PAW double counting   =     77840.29004582   -77532.92444239
  entropy T*S    EENTRO =        -0.00222986
  eigenvalues    EBANDS =     -8830.42574388
  atomic energy  EATOM  =     33528.49779765
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.44931615 eV

  energy without entropy =    -1799.44708629  energy(sigma->0) =    -1799.44820122


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.6324: real time    0.6327
    SETDIJ:  cpu time    0.0406: real time    0.0406
    TRIAL :  cpu time   10.3977: real time   10.4006
    CORREC:  cpu time    3.2679: real time    3.2692
    CHARGE:  cpu time    0.8084: real time    0.8086
    --------------------------------------------
      LOOP:  cpu time   15.1475: real time   15.1521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6551054E-06  (-0.1657839E-06)
 number of electron     838.9999992 magnetization       2.9917957
 augmentation part       31.1662978 magnetization       1.1019199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.35871339
  Ewald energy   TEWEN  =     46502.23090934
  -Hartree energ DENC   =    -76178.78263824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2394.34243644
  PAW double counting   =     77840.28382787   -77532.91006220
  entropy T*S    EENTRO =        -0.00222782
  eigenvalues    EBANDS =     -8830.46807119
  atomic energy  EATOM  =     33528.49779765
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.44931680 eV

  energy without entropy =    -1799.44708898  energy(sigma->0) =    -1799.44820289


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


  average scaling for gradient   0.8404


 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.9430  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -43.5155       2 -43.5201       3 -43.5185       4 -43.5217       5 -43.5235
       6 -43.4812       7 -43.4812       8 -43.6154       9 -43.4870      10 -43.5216
      11 -43.5104      12 -74.9673      13 -40.1035      14 -40.0851      15 -40.1078
      16 -40.0865      17 -40.0870      18 -40.1142      19 -40.1049      20 -40.0864
      21 -40.0251      22 -40.0830      23 -40.0744      24 -40.1023      25 -40.0309
      26 -40.0854      27 -40.0742      28 -40.1023      29 -40.0863      30 -40.0254
      31 -40.0780      32 -40.1021      33 -40.0238      34 -40.0847      35 -40.1019
      36 -40.0819      37 -40.3721      38 -40.7202      39 -40.4244      40 -40.7211
      41 -40.3716      42 -40.7183      43 -40.4188      44 -40.7187      45 -40.7168
      46 -40.6994      47 -40.6930      48 -40.7294      49 -40.7024      50 -40.7167
      51 -40.7282      52 -40.7035      53 -40.7271      54 -40.6953      55 -40.6956
      56 -40.7296      57 -40.6974      58 -40.7277      59 -40.6993      60 -40.7298
      61 -40.7128      62 -40.7309      63 -40.7137      64 -40.7313      65 -40.7372
      66 -40.7131      67 -40.7096      68 -40.7376      69 -40.6699      70 -40.7038
      71 -40.6311      72 -40.7297      73 -40.7103      74 -40.6546      75 -40.6248
      76 -40.7288      77 -40.7179      78 -40.6429      79 -40.6345      80 -40.7293
      81 -40.6649      82 -40.7123      83 -40.6315      84 -40.7272      85 -39.1718
      86 -39.4965      87 -39.4537      88 -39.5713      89 -56.9461      90 -56.9257
      91 -56.9543      92 -56.9268      93 -56.9452      94 -56.9263      95 -56.9271
      96 -56.9581      97 -56.9339      98 -56.9402      99 -56.9576     100 -56.9278
     101 -56.9375     102 -56.9422     103 -56.9292     104 -56.9672     105 -56.9343
     106 -56.9415     107 -56.9641     108 -56.9288     109 -56.9430     110 -56.9408
     111 -56.9565     112 -56.9289     113 -56.5303     114 -56.5115     115 -56.5365
     116 -56.5127     117 -56.5130     118 -56.5421     119 -56.5290     120 -56.5127
     121 -56.4899     122 -56.5036     123 -56.5356     124 -56.4945     125 -56.4945
     126 -56.5057     127 -56.5357     128 -56.4956     129 -56.5057     130 -56.4964
     131 -56.5430     132 -56.4953     133 -56.4889     134 -56.5041     135 -56.4959
     136 -56.5460     137 -56.7115     138 -56.6898     139 -56.7213     140 -56.6897
     141 -56.7085     142 -56.6899     143 -56.7249     144 -56.6899     145 -56.6888
     146 -56.6939     147 -56.7143     148 -56.6929     149 -56.6977     150 -56.6858
     151 -56.6936     152 -56.7209     153 -56.6902     154 -56.6959     155 -56.7186
     156 -56.6932     157 -56.6989     158 -56.6871     159 -56.7139     160 -56.6943
     161 -57.1747     162 -57.2378     163 -57.1919     164 -57.2378     165 -57.1713
     166 -57.2376     167 -57.1936     168 -57.2374     169 -57.2381     170 -57.2408
     171 -57.2471     172 -57.2480     173 -57.2441     174 -57.2361     175 -57.2484
     176 -57.2539     177 -57.2411     178 -57.2410     179 -57.2506     180 -57.2482
     181 -57.2434     182 -57.2400     183 -57.2484     184 -57.2494     185 -57.2554
     186 -57.2417     187 -57.2583     188 -57.2419     189 -57.2433     190 -57.2599
     191 -57.2546     192 -57.2441     193 -57.2232     194 -57.2347     195 -57.2492
     196 -57.2416     197 -57.2395     198 -57.2162     199 -57.2458     200 -57.2414
     201 -57.2418     202 -57.2149     203 -57.2515     204 -57.2409     205 -57.2231
     206 -57.2377     207 -57.2518     208 -57.2406     209 -55.8122     210 -72.3215
     211 -71.9397     212 -72.3043     213 -71.9396     214 -72.3160     215 -71.9400
     216 -72.3010     217 -71.9396     218 -71.9376     219 -71.9254     220 -71.9471
     221 -71.9376     222 -71.9287     223 -71.9340     224 -71.9387     225 -71.9522
     226 -71.9377     227 -71.9273     228 -71.9499     229 -71.9373     230 -71.9292
     231 -71.9349     232 -71.9474     233 -71.9400     234 -71.9522     235 -71.9421
     236 -71.9551     237 -71.9423     238 -71.9425     239 -71.9568     240 -71.9525
     241 -71.9435     242 -71.9202     243 -71.9366     244 -72.0218     245 -71.9203
     246 -71.9421     247 -71.9154     248 -72.0166     249 -71.9196     250 -71.9431
     251 -71.9175     252 -72.0172     253 -71.9192     254 -71.9230     255 -71.9381
     256 -72.0184     257 -71.9185     258 -77.9059
 
 
 
 E-fermi :  -2.8938     XC(G=0):  -3.8442     alpha+bet : -2.8873


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8276      1.00000
      2     -23.7716      1.00000
      3     -23.7078      1.00000
      4     -23.6729      1.00000
      5     -23.6080      1.00000
      6     -23.5993      1.00000
      7     -23.5841      1.00000
      8     -23.5774      1.00000
      9     -23.5683      1.00000
     10     -23.5655      1.00000
     11     -23.5541      1.00000
     12     -23.5528      1.00000
     13     -23.5351      1.00000
     14     -23.5225      1.00000
     15     -23.5050      1.00000
     16     -23.4948      1.00000
     17     -23.4843      1.00000
     18     -23.4815      1.00000
     19     -23.4757      1.00000
     20     -23.4710      1.00000
     21     -23.4610      1.00000
     22     -23.4596      1.00000
     23     -23.4520      1.00000
     24     -23.4361      1.00000
     25     -20.6572      1.00000
     26     -19.4014      1.00000
     27     -19.3985      1.00000
     28     -19.3979      1.00000
     29     -19.3953      1.00000
     30     -19.3933      1.00000
     31     -19.3890      1.00000
     32     -19.3863      1.00000
     33     -19.3835      1.00000
     34     -17.9125      1.00000
     35     -17.8690      1.00000
     36     -17.8494      1.00000
     37     -17.8385      1.00000
     38     -17.8351      1.00000
     39     -17.8323      1.00000
     40     -17.8164      1.00000
     41     -17.8115      1.00000
     42     -17.8101      1.00000
     43     -17.8091      1.00000
     44     -17.8074      1.00000
     45     -17.8066      1.00000
     46     -17.7989      1.00000
     47     -17.7980      1.00000
     48     -17.7893      1.00000
     49     -17.7822      1.00000
     50     -17.7738      1.00000
     51     -17.7717      1.00000
     52     -17.7706      1.00000
     53     -17.7604      1.00000
     54     -17.7567      1.00000
     55     -17.7465      1.00000
     56     -17.7470      1.00000
     57     -17.7387      1.00000
     58     -17.7134      1.00000
     59     -17.7079      1.00000
     60     -17.6985      1.00000
     61     -17.6979      1.00000
     62     -17.6976      1.00000
     63     -17.6718      1.00000
     64     -17.6534      1.00000
     65     -17.6513      1.00000
     66     -17.6414      1.00000
     67     -17.6400      1.00000
     68     -17.6040      1.00000
     69     -17.5855      1.00000
     70     -17.5737      1.00000
     71     -17.5570      1.00000
     72     -17.5409      1.00000
     73     -17.5278      1.00000
     74     -16.8215      1.00000
     75     -16.7595      1.00000
     76     -16.7577      1.00000
     77     -16.7545      1.00000
     78     -16.7025      1.00000
     79     -16.7003      1.00000
     80     -16.6997      1.00000
     81     -16.6511      1.00000
     82     -15.8643      1.00000
     83     -15.8371      1.00000
     84     -15.8288      1.00000
     85     -15.8259      1.00000
     86     -15.8141      1.00000
     87     -15.7871      1.00000
     88     -15.7858      1.00000
     89     -15.7746      1.00000
     90     -15.7702      1.00000
     91     -15.7687      1.00000
     92     -15.7678      1.00000
     93     -15.7427      1.00000
     94     -15.7329      1.00000
     95     -15.7269      1.00000
     96     -15.7201      1.00000
     97     -15.7127      1.00000
     98     -14.8020      1.00000
     99     -13.5896      1.00000
    100     -13.5714      1.00000
    101     -13.5571      1.00000
    102     -13.5489      1.00000
    103     -13.5375      1.00000
    104     -13.5145      1.00000
    105     -13.5084      1.00000
    106     -13.4989      1.00000
    107     -13.4958      1.00000
    108     -13.4950      1.00000
    109     -13.4826      1.00000
    110     -13.4585      1.00000
    111     -13.4550      1.00000
    112     -13.4416      1.00000
    113     -13.4351      1.00000
    114     -13.4151      1.00000
    115     -12.9879      1.00000
    116     -12.8885      1.00000
    117     -12.8848      1.00000
    118     -12.8840      1.00000
    119     -12.7767      1.00000
    120     -12.7733      1.00000
    121     -12.7706      1.00000
    122     -12.6555      1.00000
    123     -12.3545      1.00000
    124     -12.3186      1.00000
    125     -12.2451      1.00000
    126     -12.2419      1.00000
    127     -12.2414      1.00000
    128     -12.2226      1.00000
    129     -12.1570      1.00000
    130     -12.1465      1.00000
    131     -12.1401      1.00000
    132     -12.1391      1.00000
    133     -12.1324      1.00000
    134     -12.1202      1.00000
    135     -12.1102      1.00000
    136     -12.0974      1.00000
    137     -12.0889      1.00000
    138     -12.0142      1.00000
    139     -12.0131      1.00000
    140     -12.0122      1.00000
    141     -11.9994      1.00000
    142     -11.9925      1.00000
    143     -11.9864      1.00000
    144     -11.9521      1.00000
    145     -11.9271      1.00000
    146     -11.9055      1.00000
    147     -11.7823      1.00000
    148     -11.7236      1.00000
    149     -11.6872      1.00000
    150     -11.5941      1.00000
    151     -11.5867      1.00000
    152     -11.5794      1.00000
    153     -11.5596      1.00000
    154     -11.5579      1.00000
    155     -11.5504      1.00000
    156     -11.4998      1.00000
    157     -11.4711      1.00000
    158     -11.4607      1.00000
    159     -11.4539      1.00000
    160     -11.4525      1.00000
    161     -11.4266      1.00000
    162     -11.4208      1.00000
    163     -11.4063      1.00000
    164     -11.4039      1.00000
    165     -11.3354      1.00000
    166     -11.3036      1.00000
    167     -11.2381      1.00000
    168     -11.2340      1.00000
    169     -11.2308      1.00000
    170     -11.1033      1.00000
    171     -10.6296      1.00000
    172     -10.5729      1.00000
    173     -10.4777      1.00000
    174     -10.4496      1.00000
    175     -10.4374      1.00000
    176     -10.2988      1.00000
    177     -10.2972      1.00000
    178     -10.2790      1.00000
    179     -10.2177      1.00000
    180     -10.2045      1.00000
    181     -10.1922      1.00000
    182     -10.1438      1.00000
    183     -10.0985      1.00000
    184     -10.0970      1.00000
    185      -9.9804      1.00000
    186      -9.9391      1.00000
    187      -9.8341      1.00000
    188      -9.7477      1.00000
    189      -9.7443      1.00000
    190      -9.7405      1.00000
    191      -9.6761      1.00000
    192      -9.6718      1.00000
    193      -9.6693      1.00000
    194      -9.6134      1.00000
    195      -9.1674      1.00000
    196      -9.1134      1.00000
    197      -9.0915      1.00000
    198      -9.0899      1.00000
    199      -9.0883      1.00000
    200      -9.0680      1.00000
    201      -9.0458      1.00000
    202      -9.0406      1.00000
    203      -9.0039      1.00000
    204      -8.9985      1.00000
    205      -8.9970      1.00000
    206      -8.9723      1.00000
    207      -8.9699      1.00000
    208      -8.9617      1.00000
    209      -8.9608      1.00000
    210      -8.9082      1.00000
    211      -8.8856      1.00000
    212      -8.8053      1.00000
    213      -8.7725      1.00000
    214      -8.7342      1.00000
    215      -8.7200      1.00000
    216      -8.6841      1.00000
    217      -8.6620      1.00000
    218      -8.6449      1.00000
    219      -8.6422      1.00000
    220      -8.5848      1.00000
    221      -8.5736      1.00000
    222      -8.5143      1.00000
    223      -8.5027      1.00000
    224      -8.4897      1.00000
    225      -8.4814      1.00000
    226      -8.4019      1.00000
    227      -8.3808      1.00000
    228      -8.3787      1.00000
    229      -8.3729      1.00000
    230      -8.3407      1.00000
    231      -8.3364      1.00000
    232      -8.3223      1.00000
    233      -8.3004      1.00000
    234      -8.2664      1.00000
    235      -8.2003      1.00000
    236      -8.1913      1.00000
    237      -8.1677      1.00000
    238      -8.1442      1.00000
    239      -8.1247      1.00000
    240      -8.0941      1.00000
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    243      -8.0666      1.00000
    244      -8.0658      1.00000
    245      -8.0641      1.00000
    246      -8.0082      1.00000
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    253      -7.9754      1.00000
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    255      -7.9395      1.00000
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    258      -7.8296      1.00000
    259      -7.7959      1.00000
    260      -7.7883      1.00000
    261      -7.7706      1.00000
    262      -7.7553      1.00000
    263      -7.7408      1.00000
    264      -7.7060      1.00000
    265      -7.6905      1.00000
    266      -7.6439      1.00000
    267      -7.6327      1.00000
    268      -7.6247      1.00000
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    270      -7.6095      1.00000
    271      -7.5502      1.00000
    272      -7.5099      1.00000
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    275      -7.4513      1.00000
    276      -7.3866      1.00000
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    280      -7.3086      1.00000
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    289      -7.1875      1.00000
    290      -7.1733      1.00000
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    300      -6.8208      1.00000
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    526       3.1080      0.00000
    527       3.1882      0.00000
    528       3.1893      0.00000
    529       3.2131      0.00000
    530       3.2266      0.00000
    531       3.2388      0.00000
    532       3.2549      0.00000
    533       3.2748      0.00000
    534       3.3213      0.00000
    535       3.3274      0.00000
    536       3.3365      0.00000
    537       3.3549      0.00000
    538       3.3872      0.00000
    539       3.4013      0.00000
    540       3.4072      0.00000
    541       3.4256      0.00000
    542       3.4446      0.00000
    543       3.4597      0.00000
    544       3.4709      0.00000
    545       3.4719      0.00000
    546       3.4993      0.00000
    547       3.5428      0.00000
    548       3.5749      0.00000
    549       3.5826      0.00000
    550       3.6659      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7499      1.00000
      2     -23.6965      1.00000
      3     -23.6339      1.00000
      4     -23.6079      1.00000
      5     -23.5983      1.00000
      6     -23.5992      1.00000
      7     -23.5834      1.00000
      8     -23.5773      1.00000
      9     -23.5670      1.00000
     10     -23.5654      1.00000
     11     -23.5534      1.00000
     12     -23.5522      1.00000
     13     -23.5350      1.00000
     14     -23.5218      1.00000
     15     -23.5049      1.00000
     16     -23.4939      1.00000
     17     -23.4836      1.00000
     18     -23.4814      1.00000
     19     -23.4755      1.00000
     20     -23.4701      1.00000
     21     -23.4602      1.00000
     22     -23.4589      1.00000
     23     -23.4518      1.00000
     24     -23.4353      1.00000
     25     -19.4003      1.00000
     26     -19.3974      1.00000
     27     -19.3969      1.00000
     28     -19.3943      1.00000
     29     -19.3873      1.00000
     30     -19.3832      1.00000
     31     -19.3809      1.00000
     32     -19.3781      1.00000
     33     -18.5478      1.00000
     34     -17.8656      1.00000
     35     -17.8619      1.00000
     36     -17.8343      1.00000
     37     -17.8294      1.00000
     38     -17.8276      1.00000
     39     -17.8264      1.00000
     40     -17.8069      1.00000
     41     -17.8066      1.00000
     42     -17.8035      1.00000
     43     -17.8022      1.00000
     44     -17.7995      1.00000
     45     -17.7983      1.00000
     46     -17.7958      1.00000
     47     -17.7952      1.00000
     48     -17.7769      1.00000
     49     -17.7691      1.00000
     50     -17.7671      1.00000
     51     -17.7643      1.00000
     52     -17.7592      1.00000
     53     -17.7558      1.00000
     54     -17.7551      1.00000
     55     -17.7453      1.00000
     56     -17.7157      1.00000
     57     -17.7133      1.00000
     58     -17.7120      1.00000
     59     -17.6965      1.00000
     60     -17.6949      1.00000
     61     -17.6945      1.00000
     62     -17.6570      1.00000
     63     -17.6528      1.00000
     64     -17.6502      1.00000
     65     -17.6500      1.00000
     66     -17.6407      1.00000
     67     -17.6394      1.00000
     68     -17.5852      1.00000
     69     -17.5804      1.00000
     70     -17.5733      1.00000
     71     -17.5408      1.00000
     72     -17.5361      1.00000
     73     -17.5271      1.00000
     74     -16.8119      1.00000
     75     -16.7519      1.00000
     76     -16.7485      1.00000
     77     -16.7465      1.00000
     78     -16.6945      1.00000
     79     -16.6922      1.00000
     80     -16.6916      1.00000
     81     -16.6435      1.00000
     82     -15.8472      1.00000
     83     -15.8352      1.00000
     84     -15.8218      1.00000
     85     -15.8159      1.00000
     86     -15.8126      1.00000
     87     -15.7757      1.00000
     88     -15.7725      1.00000
     89     -15.7678      1.00000
     90     -15.7672      1.00000
     91     -15.7669      1.00000
     92     -15.7640      1.00000
     93     -15.7305      1.00000
     94     -15.7256      1.00000
     95     -15.7249      1.00000
     96     -15.7154      1.00000
     97     -15.7096      1.00000
     98     -14.7884      1.00000
     99     -13.5822      1.00000
    100     -13.5689      1.00000
    101     -13.5484      1.00000
    102     -13.5384      1.00000
    103     -13.5351      1.00000
    104     -13.5094      1.00000
    105     -13.5046      1.00000
    106     -13.4957      1.00000
    107     -13.4898      1.00000
    108     -13.4891      1.00000
    109     -13.4740      1.00000
    110     -13.4536      1.00000
    111     -13.4517      1.00000
    112     -13.4379      1.00000
    113     -13.4276      1.00000
    114     -13.4098      1.00000
    115     -12.9817      1.00000
    116     -12.8815      1.00000
    117     -12.8782      1.00000
    118     -12.8771      1.00000
    119     -12.7701      1.00000
    120     -12.7663      1.00000
    121     -12.7636      1.00000
    122     -12.6491      1.00000
    123     -12.3377      1.00000
    124     -12.3167      1.00000
    125     -12.2418      1.00000
    126     -12.2359      1.00000
    127     -12.2330      1.00000
    128     -12.2160      1.00000
    129     -12.1522      1.00000
    130     -12.1346      1.00000
    131     -12.1332      1.00000
    132     -12.1225      1.00000
    133     -12.1191      1.00000
    134     -12.1187      1.00000
    135     -12.1096      1.00000
    136     -12.0927      1.00000
    137     -12.0814      1.00000
    138     -12.0117      1.00000
    139     -12.0082      1.00000
    140     -11.9997      1.00000
    141     -11.9880      1.00000
    142     -11.9849      1.00000
    143     -11.9828      1.00000
    144     -11.9398      1.00000
    145     -11.9192      1.00000
    146     -11.8975      1.00000
    147     -11.7557      1.00000
    148     -11.7212      1.00000
    149     -11.6835      1.00000
    150     -11.5837      1.00000
    151     -11.5755      1.00000
    152     -11.5687      1.00000
    153     -11.5548      1.00000
    154     -11.5528      1.00000
    155     -11.5450      1.00000
    156     -11.4737      1.00000
    157     -11.4684      1.00000
    158     -11.4558      1.00000
    159     -11.4456      1.00000
    160     -11.4426      1.00000
    161     -11.4215      1.00000
    162     -11.4109      1.00000
    163     -11.4029      1.00000
    164     -11.3936      1.00000
    165     -11.3194      1.00000
    166     -11.2993      1.00000
    167     -11.2309      1.00000
    168     -11.2283      1.00000
    169     -11.2225      1.00000
    170     -11.0945      1.00000
    171     -10.6012      1.00000
    172     -10.5701      1.00000
    173     -10.4621      1.00000
    174     -10.4360      1.00000
    175     -10.4336      1.00000
    176     -10.2895      1.00000
    177     -10.2785      1.00000
    178     -10.2734      1.00000
    179     -10.1984      1.00000
    180     -10.1968      1.00000
    181     -10.1862      1.00000
    182     -10.1100      1.00000
    183     -10.0978      1.00000
    184     -10.0825      1.00000
    185      -9.9572      1.00000
    186      -9.9349      1.00000
    187      -9.8288      1.00000
    188      -9.7426      1.00000
    189      -9.7388      1.00000
    190      -9.7371      1.00000
    191      -9.6693      1.00000
    192      -9.6667      1.00000
    193      -9.6650      1.00000
    194      -9.6068      1.00000
    195      -9.1626      1.00000
    196      -9.1074      1.00000
    197      -9.0851      1.00000
    198      -9.0848      1.00000
    199      -9.0816      1.00000
    200      -9.0567      1.00000
    201      -9.0423      1.00000
    202      -9.0379      1.00000
    203      -8.9976      1.00000
    204      -8.9915      1.00000
    205      -8.9913      1.00000
    206      -8.9666      1.00000
    207      -8.9579      1.00000
    208      -8.9572      1.00000
    209      -8.9097      1.00000
    210      -8.9014      1.00000
    211      -8.8787      1.00000
    212      -8.8031      1.00000
    213      -8.7709      1.00000
    214      -8.7293      1.00000
    215      -8.6845      1.00000
    216      -8.6822      1.00000
    217      -8.6612      1.00000
    218      -8.6406      1.00000
    219      -8.6364      1.00000
    220      -8.5490      1.00000
    221      -8.5390      1.00000
    222      -8.5111      1.00000
    223      -8.5002      1.00000
    224      -8.4887      1.00000
    225      -8.4794      1.00000
    226      -8.3963      1.00000
    227      -8.3707      1.00000
    228      -8.3669      1.00000
    229      -8.3337      1.00000
    230      -8.3212      1.00000
    231      -8.3156      1.00000
    232      -8.2838      1.00000
    233      -8.2760      1.00000
    234      -8.1996      1.00000
    235      -8.1781      1.00000
    236      -8.1658      1.00000
    237      -8.1290      1.00000
    238      -8.1235      1.00000
    239      -8.0877      1.00000
    240      -8.0732      1.00000
    241      -8.0693      1.00000
    242      -8.0651      1.00000
    243      -8.0633      1.00000
    244      -8.0596      1.00000
    245      -8.0240      1.00000
    246      -8.0041      1.00000
    247      -8.0015      1.00000
    248      -7.9915      1.00000
    249      -7.9899      1.00000
    250      -7.9883      1.00000
    251      -7.9798      1.00000
    252      -7.9737      1.00000
    253      -7.9698      1.00000
    254      -7.9509      1.00000
    255      -7.9378      1.00000
    256      -7.8599      1.00000
    257      -7.7891      1.00000
    258      -7.7859      1.00000
    259      -7.7729      1.00000
    260      -7.7648      1.00000
    261      -7.7529      1.00000
    262      -7.7402      1.00000
    263      -7.6888      1.00000
    264      -7.6431      1.00000
    265      -7.6323      1.00000
    266      -7.6165      1.00000
    267      -7.6146      1.00000
    268      -7.6058      1.00000
    269      -7.5431      1.00000
    270      -7.5380      1.00000
    271      -7.5067      1.00000
    272      -7.4512      1.00000
    273      -7.4500      1.00000
    274      -7.3703      1.00000
    275      -7.3588      1.00000
    276      -7.3481      1.00000
    277      -7.3274      1.00000
    278      -7.3127      1.00000
    279      -7.3023      1.00000
    280      -7.2981      1.00000
    281      -7.2655      1.00000
    282      -7.2418      1.00000
    283      -7.2326      1.00000
    284      -7.2253      1.00000
    285      -7.2099      1.00000
    286      -7.2058      1.00000
    287      -7.1897      1.00000
    288      -7.1804      1.00000
    289      -7.1732      1.00000
    290      -7.1673      1.00000
    291      -7.1224      1.00000
    292      -7.1165      1.00000
    293      -7.0930      1.00000
    294      -7.0816      1.00000
    295      -6.9702      1.00000
    296      -6.8377      1.00000
    297      -6.8198      1.00000
    298      -6.8200      1.00000
    299      -6.8063      1.00000
    300      -6.7807      1.00000
    301      -6.7717      1.00000
    302      -6.7631      1.00000
    303      -6.7068      1.00000
    304      -6.6836      1.00000
    305      -6.6783      1.00000
    306      -6.6079      1.00000
    307      -6.4859      1.00000
    308      -6.4726      1.00000
    309      -6.4722      1.00000
    310      -6.4537      1.00000
    311      -6.4527      1.00000
    312      -6.3073      1.00000
    313      -6.2573      1.00000
    314      -6.2368      1.00000
    315      -6.2312      1.00000
    316      -6.1670      1.00000
    317      -6.1494      1.00000
    318      -6.1475      1.00000
    319      -6.1375      1.00000
    320      -6.0975      1.00000
    321      -6.0994      1.00000
    322      -6.0876      1.00000
    323      -6.0798      1.00000
    324      -6.0363      1.00000
    325      -5.9658      1.00000
    326      -5.9629      1.00000
    327      -5.9260      1.00000
    328      -5.9167      1.00000
    329      -5.9131      1.00000
    330      -5.8977      1.00000
    331      -5.8852      1.00000
    332      -5.8586      1.00000
    333      -5.8575      1.00000
    334      -5.8158      1.00000
    335      -5.7487      1.00000
    336      -5.7441      1.00000
    337      -5.7117      1.00000
    338      -5.6055      1.00000
    339      -5.6029      1.00000
    340      -5.5992      1.00000
    341      -5.5981      1.00000
    342      -5.5282      1.00000
    343      -5.5189      1.00000
    344      -5.4933      1.00000
    345      -5.4891      1.00000
    346      -5.4575      1.00000
    347      -5.4448      1.00000
    348      -5.4216      1.00000
    349      -5.4057      1.00000
    350      -5.3791      1.00000
    351      -5.3554      1.00000
    352      -5.3528      1.00000
    353      -5.3401      1.00000
    354      -5.3319      1.00000
    355      -5.3047      1.00000
    356      -5.2870      1.00000
    357      -5.2814      1.00000
    358      -5.2667      1.00000
    359      -5.2544      1.00000
    360      -5.2321      1.00000
    361      -5.2247      1.00000
    362      -5.0589      1.00000
    363      -5.0399      1.00000
    364      -5.0259      1.00000
    365      -4.9657      1.00000
    366      -4.9351      1.00000
    367      -4.8437      1.00000
    368      -4.8054      1.00000
    369      -4.7628      1.00000
    370      -4.6795      1.00000
    371      -4.6658      1.00000
    372      -4.5650      1.00000
    373      -4.3526      1.00000
    374      -4.3507      1.00000
    375      -4.3400      1.00000
    376      -4.3357      1.00000
    377      -4.3283      1.00000
    378      -4.3217      1.00000
    379      -4.2909      1.00000
    380      -4.2720      1.00000
    381      -4.2667      1.00000
    382      -4.1312      1.00000
    383      -4.1289      1.00000
    384      -4.1250      1.00000
    385      -4.1103      1.00000
    386      -4.1065      1.00000
    387      -4.0620      1.00000
    388      -4.0301      1.00000
    389      -4.0122      1.00000
    390      -3.9872      1.00000
    391      -3.9728      1.00000
    392      -3.8858      1.00000
    393      -3.8680      1.00000
    394      -3.8611      1.00000
    395      -3.7957      1.00000
    396      -3.7918      1.00000
    397      -3.7863      1.00000
    398      -3.6511      1.00000
    399      -3.6500      1.00000
    400      -3.6436      1.00000
    401      -3.5263      1.00000
    402      -3.3972      1.00000
    403      -3.2176      1.00000
    404      -3.2076      1.00000
    405      -3.1266      1.00000
    406      -3.1127      1.00000
    407      -3.1033      1.00000
    408      -3.0548      1.00000
    409      -3.0534      1.00000
    410      -3.0446      1.00000
    411      -3.0115      1.00000
    412      -3.0086      1.00000
    413      -3.0063      1.00000
    414      -2.9632      1.00000
    415      -2.9613      1.00000
    416      -2.9585      1.00000
    417      -2.9099      0.98978
    418      -2.9043      0.93463
    419      -2.8935      0.07970
    420      -2.6336      0.00000
    421      -2.2517      0.00000
    422      -0.2330      0.00000
    423      -0.1955      0.00000
    424       0.0489      0.00000
    425       0.2895      0.00000
    426       0.2906      0.00000
    427       0.2963      0.00000
    428       0.3154      0.00000
    429       0.3495      0.00000
    430       0.4232      0.00000
    431       0.4265      0.00000
    432       0.4280      0.00000
    433       0.4406      0.00000
    434       0.4462      0.00000
    435       0.4475      0.00000
    436       0.5121      0.00000
    437       0.5327      0.00000
    438       0.5436      0.00000
    439       0.5492      0.00000
    440       0.5971      0.00000
    441       0.6122      0.00000
    442       0.7426      0.00000
    443       0.7514      0.00000
    444       0.7802      0.00000
    445       0.8310      0.00000
    446       0.8368      0.00000
    447       0.8379      0.00000
    448       0.8950      0.00000
    449       0.9477      0.00000
    450       0.9645      0.00000
    451       0.9819      0.00000
    452       1.0803      0.00000
    453       1.1119      0.00000
    454       1.1226      0.00000
    455       1.1298      0.00000
    456       1.1682      0.00000
    457       1.2224      0.00000
    458       1.2254      0.00000
    459       1.2325      0.00000
    460       1.2631      0.00000
    461       1.3914      0.00000
    462       1.4038      0.00000
    463       1.4233      0.00000
    464       1.4383      0.00000
    465       1.4750      0.00000
    466       1.4772      0.00000
    467       1.5010      0.00000
    468       1.5176      0.00000
    469       1.5408      0.00000
    470       1.5455      0.00000
    471       1.5652      0.00000
    472       1.5651      0.00000
    473       1.5729      0.00000
    474       1.5955      0.00000
    475       1.6046      0.00000
    476       1.6354      0.00000
    477       1.6410      0.00000
    478       1.6753      0.00000
    479       1.6908      0.00000
    480       1.7085      0.00000
    481       1.7756      0.00000
    482       1.8017      0.00000
    483       1.8264      0.00000
    484       1.8424      0.00000
    485       1.8502      0.00000
    486       1.8994      0.00000
    487       1.9189      0.00000
    488       1.9277      0.00000
    489       1.9422      0.00000
    490       1.9545      0.00000
    491       1.9576      0.00000
    492       1.9649      0.00000
    493       1.9938      0.00000
    494       2.0106      0.00000
    495       2.1547      0.00000
    496       2.1923      0.00000
    497       2.1989      0.00000
    498       2.2070      0.00000
    499       2.2298      0.00000
    500       2.3956      0.00000
    501       2.4128      0.00000
    502       2.4320      0.00000
    503       2.4406      0.00000
    504       2.4935      0.00000
    505       2.5038      0.00000
    506       2.5171      0.00000
    507       2.5492      0.00000
    508       2.5585      0.00000
    509       2.6619      0.00000
    510       2.7393      0.00000
    511       2.7433      0.00000
    512       2.7551      0.00000
    513       2.8085      0.00000
    514       2.8541      0.00000
    515       2.8610      0.00000
    516       2.8726      0.00000
    517       2.8772      0.00000
    518       2.8994      0.00000
    519       2.9263      0.00000
    520       3.0078      0.00000
    521       3.0272      0.00000
    522       3.0431      0.00000
    523       3.0704      0.00000
    524       3.0847      0.00000
    525       3.0908      0.00000
    526       3.1891      0.00000
    527       3.1903      0.00000
    528       3.2207      0.00000
    529       3.2284      0.00000
    530       3.2304      0.00000
    531       3.2412      0.00000
    532       3.2697      0.00000
    533       3.2762      0.00000
    534       3.3290      0.00000
    535       3.3331      0.00000
    536       3.3371      0.00000
    537       3.3700      0.00000
    538       3.3890      0.00000
    539       3.4011      0.00000
    540       3.4086      0.00000
    541       3.4260      0.00000
    542       3.4477      0.00000
    543       3.4602      0.00000
    544       3.4754      0.00000
    545       3.4843      0.00000
    546       3.5134      0.00000
    547       3.5287      0.00000
    548       3.5640      0.00000
    549       3.5934      0.00000
    550       3.6295      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  -0.000  -0.000  -0.001  -0.000  -0.000  -0.004
  9.772  31.350  -0.000  -0.000  -0.006  -0.000  -0.001  -0.014
 -0.000  -0.000   6.813  -0.000   0.000  10.298  -0.000   0.000
 -0.000  -0.000  -0.000   6.812   0.001  -0.000  10.295   0.001
 -0.001  -0.006   0.000   0.001   6.831   0.000   0.001  10.333
 -0.000  -0.000  10.298  -0.000   0.000  14.597  -0.000   0.000
 -0.000  -0.001  -0.000  10.295   0.001  -0.000  14.594   0.002
 -0.004  -0.014   0.000   0.001  10.333   0.000   0.002  14.658
  0.000   0.000  -0.006   0.000  -0.000  -0.007   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.007  -0.017   0.000  -0.000   0.003   0.000  -0.000   0.003
  0.001   0.002   0.000  -0.004  -0.000   0.000  -0.005  -0.000
  0.010   0.027   0.000   0.000  -0.003   0.000   0.000  -0.004
 pseudopotential strength for first ion, spin component:           2
  3.024   9.772  -0.000  -0.000  -0.001  -0.000  -0.000  -0.004
  9.772  31.350  -0.000  -0.000  -0.006  -0.000  -0.001  -0.014
 -0.000  -0.000   6.813  -0.000   0.000  10.298  -0.000   0.000
 -0.000  -0.000  -0.000   6.812   0.001  -0.000  10.295   0.001
 -0.001  -0.006   0.000   0.001   6.831   0.000   0.001  10.333
 -0.000  -0.000  10.298  -0.000   0.000  14.597  -0.000   0.000
 -0.000  -0.001  -0.000  10.295   0.001  -0.000  14.594   0.002
 -0.004  -0.014   0.000   0.001  10.333   0.000   0.002  14.658
  0.000   0.000  -0.006   0.000  -0.000  -0.007   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.007  -0.017   0.000  -0.000   0.003   0.000  -0.000   0.003
  0.001   0.002   0.000  -0.004  -0.000   0.000  -0.005  -0.000
  0.010   0.027   0.000   0.000  -0.003   0.000   0.000  -0.004
 total augmentation occupancy for first ion, spin component:           1
  1.045  -0.040   0.000   0.001   0.025  -0.000  -0.000  -0.003  -0.000   0.001   0.059  -0.005  -0.086
 -0.040   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.002   0.000   0.003
  0.000  -0.000   0.146   0.001  -0.000  -0.014  -0.000   0.000   0.008  -0.000  -0.000  -0.000  -0.000
  0.001  -0.000   0.001   0.152  -0.004  -0.000  -0.015   0.000  -0.000   0.000   0.001   0.006   0.000
  0.025  -0.001  -0.000  -0.004   0.012   0.000   0.000  -0.001   0.000  -0.001  -0.004  -0.001  -0.004
 -0.000   0.000  -0.014  -0.000   0.000   0.001   0.000  -0.000  -0.001   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  -0.000  -0.000  -0.001  -0.000
 -0.003   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.008  -0.000   0.000  -0.001   0.000  -0.000   0.004  -0.002  -0.000  -0.000   0.000
  0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.002   0.073   0.000  -0.000  -0.000
  0.059  -0.002  -0.000   0.001  -0.004   0.000  -0.000   0.000  -0.000   0.000   0.010  -0.000  -0.002
 -0.005   0.000  -0.000   0.006  -0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.004   0.000
 -0.086   0.003  -0.000   0.000  -0.004   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   0.157   0.054   0.369
  2        0.158   0.156   0.054   0.368
  3        0.159   0.158   0.055   0.372
  4        0.157   0.155   0.054   0.366
  5        0.157   0.155   0.054   0.366
  6        0.157   0.157   0.054   0.368
  7        0.157   0.157   0.054   0.368
  8        0.155   0.151   0.052   0.358
  9        0.159   0.159   0.055   0.373
 10        0.157   0.155   0.054   0.366
 11        0.157   0.156   0.054   0.367
 12        0.410   0.499   8.979   9.889
 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   0.697
 19        0.652   0.046   0.000   0.697
 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   0.696
 24        0.652   0.046   0.000   0.698
 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   0.696
 28        0.652   0.046   0.000   0.698
 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        0.652   0.046   0.000   0.698
 33        0.650   0.046   0.000   0.696
 34        0.651   0.046   0.000   0.697
 35        0.652   0.046   0.000   0.698
 36        0.650   0.045   0.000   0.696
 37        0.641   0.048   0.000   0.689
 38        0.648   0.047   0.000   0.695
 39        0.642   0.048   0.000   0.690
 40        0.648   0.047   0.000   0.695
 41        0.641   0.048   0.000   0.689
 42        0.648   0.047   0.000   0.695
 43        0.642   0.048   0.000   0.690
 44        0.648   0.047   0.000   0.695
 45        0.649   0.047   0.000   0.696
 46        0.648   0.047   0.000   0.694
 47        0.648   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.696
 51        0.648   0.047   0.000   0.695
 52        0.648   0.047   0.000   0.695
 53        0.649   0.047   0.000   0.696
 54        0.648   0.047   0.000   0.694
 55        0.648   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.648   0.047   0.000   0.695
 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   0.694
 70        0.648   0.047   0.000   0.695
 71        0.647   0.048   0.000   0.694
 72        0.648   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.647   0.047   0.000   0.694
 75        0.646   0.048   0.000   0.694
 76        0.648   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.647   0.047   0.000   0.694
 79        0.646   0.048   0.000   0.694
 80        0.648   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.694
 82        0.648   0.047   0.000   0.695
 83        0.646   0.048   0.000   0.694
 84        0.648   0.047   0.000   0.694
 85        0.626   0.047   0.000   0.674
 86        0.640   0.043   0.000   0.684
 87        0.640   0.043   0.000   0.683
 88        0.642   0.043   0.000   0.685
 89        0.859   1.765   0.000   2.625
 90        0.861   1.772   0.000   2.633
 91        0.859   1.765   0.000   2.624
 92        0.861   1.772   0.000   2.633
 93        0.859   1.765   0.000   2.625
 94        0.861   1.772   0.000   2.633
 95        0.861   1.772   0.000   2.633
 96        0.859   1.765   0.000   2.624
 97        0.860   1.770   0.000   2.630
 98        0.859   1.767   0.000   2.627
 99        0.859   1.766   0.000   2.624
100        0.861   1.772   0.000   2.633
101        0.860   1.770   0.000   2.630
102        0.859   1.767   0.000   2.627
103        0.861   1.772   0.000   2.632
104        0.859   1.765   0.000   2.624
105        0.860   1.770   0.000   2.630
106        0.859   1.767   0.000   2.627
107        0.859   1.765   0.000   2.624
108        0.861   1.772   0.000   2.633
109        0.859   1.767   0.000   2.627
110        0.860   1.770   0.000   2.630
111        0.859   1.766   0.000   2.625
112        0.861   1.772   0.000   2.632
113        0.865   1.777   0.000   2.643
114        0.864   1.778   0.000   2.642
115        0.865   1.777   0.000   2.642
116        0.864   1.778   0.000   2.642
117        0.864   1.778   0.000   2.642
118        0.865   1.777   0.000   2.642
119        0.865   1.777   0.000   2.643
120        0.864   1.778   0.000   2.642
121        0.865   1.778   0.000   2.644
122        0.864   1.779   0.000   2.643
123        0.864   1.774   0.000   2.637
124        0.866   1.782   0.000   2.648
125        0.866   1.778   0.000   2.644
126        0.864   1.779   0.000   2.643
127        0.864   1.774   0.000   2.637
128        0.866   1.782   0.000   2.648
129        0.864   1.779   0.000   2.643
130        0.865   1.778   0.000   2.644
131        0.863   1.773   0.000   2.637
132        0.866   1.782   0.000   2.648
133        0.865   1.778   0.000   2.644
134        0.864   1.779   0.000   2.643
135        0.866   1.782   0.000   2.648
136        0.863   1.773   0.000   2.637
137        0.860   1.792   0.000   2.651
138        0.861   1.799   0.000   2.660
139        0.859   1.791   0.000   2.651
140        0.861   1.799   0.000   2.660
141        0.859   1.792   0.000   2.651
142        0.861   1.799   0.000   2.660
143        0.859   1.791   0.000   2.650
144        0.861   1.799   0.000   2.660
145        0.860   1.797   0.000   2.657
146        0.860   1.796   0.000   2.656
147        0.859   1.794   0.000   2.653
148        0.861   1.799   0.000   2.660
149        0.860   1.796   0.000   2.656
150        0.860   1.797   0.000   2.658
151        0.861   1.799   0.000   2.660
152        0.859   1.794   0.000   2.653
153        0.860   1.797   0.000   2.657
154        0.860   1.796   0.000   2.656
155        0.859   1.793   0.000   2.652
156        0.861   1.799   0.000   2.660
157        0.860   1.796   0.000   2.656
158        0.860   1.797   0.000   2.658
159        0.859   1.794   0.000   2.653
160        0.861   1.799   0.000   2.660
161        0.869   1.773   0.000   2.642
162        0.867   1.773   0.000   2.640
163        0.868   1.773   0.000   2.641
164        0.867   1.773   0.000   2.640
165        0.869   1.773   0.000   2.642
166        0.867   1.773   0.000   2.640
167        0.868   1.773   0.000   2.641
168        0.867   1.773   0.000   2.640
169        0.867   1.772   0.000   2.639
170        0.867   1.771   0.000   2.638
171        0.867   1.771   0.000   2.638
172        0.867   1.773   0.000   2.640
173        0.867   1.771   0.000   2.638
174        0.867   1.772   0.000   2.639
175        0.867   1.773   0.000   2.640
176        0.867   1.771   0.000   2.638
177        0.867   1.773   0.000   2.640
178        0.867   1.771   0.000   2.637
179        0.867   1.770   0.000   2.637
180        0.867   1.773   0.000   2.640
181        0.867   1.771   0.000   2.638
182        0.867   1.773   0.000   2.640
183        0.867   1.771   0.000   2.638
184        0.867   1.773   0.000   2.640
185        0.867   1.770   0.000   2.637
186        0.867   1.774   0.000   2.641
187        0.867   1.770   0.000   2.637
188        0.867   1.774   0.000   2.641
189        0.867   1.774   0.000   2.642
190        0.867   1.770   0.000   2.636
191        0.867   1.770   0.000   2.637
192        0.867   1.774   0.000   2.642
193        0.867   1.772   0.000   2.640
194        0.867   1.772   0.000   2.639
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        0.868   1.772   0.000   2.640
199        0.866   1.766   0.000   2.632
200        0.867   1.774   0.000   2.642
201        0.867   1.772   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.867   1.767   0.000   2.633
204        0.867   1.774   0.000   2.641
205        0.867   1.772   0.000   2.639
206        0.867   1.773   0.000   2.640
207        0.867   1.766   0.000   2.633
208        0.867   1.774   0.000   2.641
209        0.841   1.806   0.000   2.647
210        1.239   2.613   0.000   3.852
211        1.243   2.620   0.000   3.864
212        1.239   2.613   0.000   3.852
213        1.243   2.620   0.000   3.864
214        1.239   2.613   0.000   3.852
215        1.243   2.620   0.000   3.863
216        1.239   2.613   0.000   3.852
217        1.243   2.620   0.000   3.863
218        1.243   2.616   0.000   3.860
219        1.244   2.619   0.000   3.863
220        1.243   2.617   0.000   3.860
221        1.244   2.621   0.000   3.865
222        1.244   2.619   0.000   3.862
223        1.243   2.616   0.000   3.860
224        1.244   2.620   0.000   3.864
225        1.243   2.617   0.000   3.861
226        1.243   2.618   0.000   3.861
227        1.244   2.617   0.000   3.861
228        1.243   2.616   0.000   3.860
229        1.244   2.621   0.000   3.865
230        1.244   2.617   0.000   3.861
231        1.243   2.618   0.000   3.861
232        1.243   2.617   0.000   3.861
233        1.244   2.620   0.000   3.864
234        1.243   2.616   0.000   3.859
235        1.244   2.620   0.000   3.863
236        1.243   2.616   0.000   3.859
237        1.244   2.620   0.000   3.863
238        1.244   2.621   0.000   3.864
239        1.243   2.615   0.000   3.858
240        1.243   2.615   0.000   3.858
241        1.244   2.621   0.000   3.864
242        1.244   2.619   0.000   3.863
243        1.244   2.617   0.000   3.861
244        1.243   2.622   0.000   3.865
245        1.245   2.621   0.000   3.866
246        1.243   2.617   0.000   3.860
247        1.244   2.619   0.000   3.863
248        1.243   2.622   0.000   3.865
249        1.245   2.622   0.000   3.867
250        1.243   2.618   0.000   3.862
251        1.244   2.617   0.000   3.861
252        1.243   2.621   0.000   3.864
253        1.245   2.621   0.000   3.866
254        1.244   2.617   0.000   3.861
255        1.244   2.619   0.000   3.862
256        1.243   2.621   0.000   3.864
257        1.245   2.621   0.000   3.866
258        1.599   3.142   0.000   4.741
------------------------------------------------
tot      217.169 349.638   9.574 576.381
 


 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       -0.012   0.018   0.775   0.781
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.001  -0.000   0.000   0.001
 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        0.001  -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        0.001   0.000   0.000   0.001
 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        0.001   0.000   0.000   0.001
 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        0.001   0.000   0.000   0.001
 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        0.001   0.000   0.000   0.001
 84       -0.000   0.000   0.000  -0.000
 85        0.001   0.001   0.000   0.002
 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   0.002   0.000   0.002
 90       -0.000   0.000   0.000   0.000
 91        0.000   0.002   0.000   0.002
 92       -0.000   0.000   0.000   0.000
 93        0.000   0.002   0.000   0.002
 94       -0.000   0.000   0.000   0.000
 95       -0.000   0.000   0.000   0.000
 96        0.000   0.002   0.000   0.002
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.000   0.000   0.000
 99       -0.000  -0.001   0.000  -0.001
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.001
102       -0.000   0.000   0.000   0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.001   0.000  -0.001
105       -0.000  -0.000   0.000  -0.000
106       -0.000   0.000   0.000   0.000
107       -0.000  -0.001   0.000  -0.001
108       -0.000  -0.000   0.000  -0.000
109       -0.000   0.000   0.000   0.000
110       -0.000  -0.001   0.000  -0.001
111       -0.000  -0.001   0.000  -0.001
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.006   0.000   0.006
114        0.000   0.001   0.000   0.001
115        0.000   0.006   0.000   0.007
116        0.000   0.001   0.000   0.001
117        0.000   0.001   0.000   0.001
118        0.000   0.007   0.000   0.008
119        0.000   0.006   0.000   0.006
120        0.000   0.001   0.000   0.001
121        0.000   0.002   0.000   0.002
122        0.000   0.000   0.000   0.000
123        0.000   0.004   0.000   0.004
124        0.000   0.001   0.000   0.001
125        0.000   0.002   0.000   0.002
126        0.000   0.000   0.000   0.000
127        0.000   0.004   0.000   0.004
128        0.000   0.001   0.000   0.001
129        0.000   0.000   0.000   0.000
130        0.000   0.002   0.000   0.002
131        0.000   0.004   0.000   0.004
132        0.000   0.001   0.000   0.001
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   0.004   0.000   0.005
137        0.001   0.007   0.000   0.008
138        0.000   0.000   0.000   0.001
139        0.001   0.008   0.000   0.009
140        0.000   0.000   0.000   0.001
141        0.001   0.007   0.000   0.008
142        0.000   0.000   0.000   0.001
143        0.001   0.009   0.000   0.010
144        0.000   0.000   0.000   0.001
145        0.000   0.001   0.000   0.001
146        0.000   0.001   0.000   0.001
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.001   0.000   0.001
150        0.000   0.001   0.000   0.001
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.001   0.000   0.001
154        0.000   0.001   0.000   0.001
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   0.001
158        0.000   0.001   0.000   0.001
159        0.000   0.000   0.000   0.000
160        0.000   0.000   0.000   0.000
161        0.001   0.003   0.000   0.004
162        0.000   0.000   0.000   0.000
163        0.001   0.002   0.000   0.003
164        0.000   0.000   0.000   0.000
165        0.001   0.002   0.000   0.003
166        0.000   0.000   0.000   0.000
167        0.001   0.002   0.000   0.003
168        0.000   0.000   0.000   0.000
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000   0.000   0.000   0.000
174        0.000   0.000   0.000   0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181        0.000   0.000   0.000   0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000   0.000   0.000   0.000
191       -0.000   0.000   0.000   0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000   0.000   0.000   0.000
194       -0.000   0.000   0.000   0.000
195        0.002   0.007   0.000   0.009
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        0.002   0.007   0.000   0.009
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        0.002   0.007   0.000   0.008
204        0.000   0.000   0.000   0.000
205       -0.000   0.000   0.000   0.000
206       -0.000   0.000   0.000   0.000
207        0.002   0.006   0.000   0.008
208        0.000   0.000   0.000   0.000
209        0.001   0.006   0.000   0.007
210        0.026   0.099   0.000   0.125
211        0.000   0.000   0.000   0.000
212        0.024   0.091   0.000   0.115
213        0.000   0.000   0.000   0.000
214        0.025   0.098   0.000   0.123
215        0.000   0.000   0.000   0.000
216        0.024   0.091   0.000   0.115
217        0.000   0.000   0.000   0.000
218        0.000   0.000   0.000   0.000
219        0.000   0.000   0.000   0.000
220        0.000   0.000   0.000   0.000
221        0.000   0.000   0.000   0.000
222        0.000   0.000   0.000   0.000
223        0.000   0.000   0.000   0.000
224        0.000   0.000   0.000   0.000
225        0.000   0.000   0.000   0.000
226        0.000   0.000   0.000   0.000
227        0.000   0.000   0.000   0.000
228        0.000   0.000   0.000   0.000
229        0.000   0.000   0.000   0.000
230        0.000   0.000   0.000   0.000
231        0.000   0.000   0.000   0.000
232        0.000   0.000   0.000   0.000
233        0.000   0.000   0.000   0.000
234       -0.000  -0.000   0.000  -0.000
235        0.000   0.000   0.000   0.000
236       -0.000  -0.000   0.000  -0.000
237        0.000   0.000   0.000   0.000
238        0.000   0.000   0.000   0.000
239       -0.000  -0.000   0.000  -0.000
240       -0.000  -0.000   0.000  -0.000
241        0.000   0.000   0.000   0.000
242        0.000   0.001   0.000   0.001
243        0.000   0.000   0.000   0.000
244        0.004   0.009   0.000   0.013
245       -0.000   0.000   0.000   0.000
246        0.000   0.000   0.000   0.000
247        0.000   0.001   0.000   0.001
248        0.004   0.009   0.000   0.013
249       -0.000   0.000   0.000   0.000
250        0.000   0.000   0.000   0.000
251        0.000   0.001   0.000   0.001
252        0.003   0.008   0.000   0.012
253       -0.000   0.000   0.000   0.000
254        0.000   0.001   0.000   0.001
255        0.000   0.000   0.000   0.000
256        0.003   0.009   0.000   0.012
257       -0.000   0.000   0.000   0.000
258        0.013   1.012   0.000   1.026
------------------------------------------------
tot        0.140   1.601   0.775   2.516
 
    FORLOC:  cpu time    0.2591: real time    0.2591
    FORNL :  cpu time   14.3944: real time   14.3971
    STRESS:  cpu time   21.2908: real time   21.2964
    FORCOR:  cpu time    0.7478: real time    0.7481
    OFIELD:  cpu time    0.0016: real time    0.0017

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

         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)  -15.31316

 E6    (eV) :   -10.6804
 E8    (eV) :    -4.6328
 % E8        : 30.25
    FORVDW:  cpu time    2.7381: real time    2.7388

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   477.35871   477.35871   477.35871
  Ewald   19304.33723 10495.84177 16701.77283   -18.58399   -19.66751   392.59832
  Hartree 29211.76153 20687.73897 26279.26130   -18.77719   -19.70273   377.69673
  E(xc)   -3236.99966 -3238.31858 -3235.74709     0.01247     0.00896     0.03887
  Local  -58013.30847-40685.85959-52434.51832    36.97618    39.36826  -770.61590
  n-local -1221.96299 -1217.44308 -1219.81394    -0.18799    -0.01573     0.00505
  augment   115.94617   111.55248   114.81969     0.11630     0.01697     0.24203
  Kinetic 13368.43965 13374.82288 13323.71509     0.44046    -0.08214     0.33434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.18489    -6.21164    -6.17409     0.00591     0.00339    -0.00516
  -------------------------------------------------------------------------------------
  Total      -0.61271    -0.51809     0.67419     0.00217    -0.07054     0.29429
  in kB      -0.13820    -0.11685     0.15206     0.00049    -0.01591     0.06638
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7103.51
      direct lattice vectors                 reciprocal lattice vectors
    19.150700000  0.000000000  0.000000000     0.052217412  0.000000091 -0.000001732
    -0.000033487 19.186500000  0.000000000     0.000000000  0.052119980 -0.000000364
     0.000641097  0.000134969 19.332699989     0.000000000  0.000000000  0.051725832

  length of vectors
    19.150700000 19.186500000 19.332700000     0.052217412  0.052119980  0.051725832


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.735E+02 0.602E-01 0.291E+01   -.728E+02 -.549E-01 -.289E+01   -.889E+00 -.659E-02 -.321E-01
   -.731E+02 -.146E+00 0.283E+01   0.725E+02 0.139E+00 -.280E+01   0.887E+00 0.801E-02 -.380E-01
   -.490E+00 0.514E-01 -.866E+02   0.491E+00 -.516E-01 0.858E+02   0.141E-03 0.201E-03 0.104E+01
   0.151E+01 -.767E+02 0.192E+01   -.151E+01 0.761E+02 -.199E+01   -.711E-02 0.853E+00 0.883E-01
   0.136E+01 0.768E+02 0.188E+01   -.135E+01 -.762E+02 -.195E+01   -.642E-02 -.853E+00 0.883E-01
   -.438E+00 -.886E+02 -.179E+02   0.445E+00 0.882E+02 0.180E+02   -.855E-02 0.568E+00 -.148E+00
   -.538E+00 0.887E+02 -.178E+02   0.534E+00 -.883E+02 0.179E+02   0.486E-02 -.566E+00 -.159E+00
   0.209E+00 -.283E-01 0.765E+02   -.217E+00 0.290E-01 -.759E+02   0.110E-01 -.128E-02 -.831E+00
   0.211E+00 -.599E-01 -.706E+02   -.211E+00 0.577E-01 0.700E+02   -.322E-02 0.295E-02 0.862E+00
   0.708E+02 0.269E-01 0.635E+01   -.702E+02 -.289E-01 -.626E+01   -.889E+00 0.173E-02 -.113E+00
   -.665E+02 0.338E+00 0.815E+01   0.658E+02 -.336E+00 -.806E+01   0.916E+00 -.231E-02 -.114E+00
   -.207E+01 -.276E+00 0.185E+03   0.237E+01 0.242E+00 -.189E+03   -.315E+00 0.356E-01 0.430E+01
   -.408E+02 0.482E+02 0.463E+02   0.454E+02 -.506E+02 -.488E+02   -.453E+01 0.244E+01 0.243E+01
   0.437E+02 -.451E+02 -.436E+02   -.484E+02 0.474E+02 0.458E+02   0.472E+01 -.227E+01 -.220E+01
   0.417E+02 -.487E+02 0.460E+02   -.463E+02 0.511E+02 -.485E+02   0.453E+01 -.244E+01 0.243E+01
   -.433E+02 0.450E+02 -.438E+02   0.480E+02 -.473E+02 0.460E+02   -.472E+01 0.227E+01 -.220E+01
   -.432E+02 -.449E+02 -.440E+02   0.479E+02 0.472E+02 0.462E+02   -.472E+01 -.227E+01 -.221E+01
   0.417E+02 0.486E+02 0.459E+02   -.462E+02 -.511E+02 -.483E+02   0.453E+01 0.244E+01 0.242E+01
   -.408E+02 -.482E+02 0.461E+02   0.454E+02 0.507E+02 -.485E+02   -.453E+01 -.244E+01 0.242E+01
   0.435E+02 0.451E+02 -.439E+02   -.482E+02 -.474E+02 0.461E+02   0.471E+01 0.227E+01 -.221E+01
   0.320E+02 -.392E+02 0.436E+02   -.342E+02 0.440E+02 -.458E+02   0.220E+01 -.479E+01 0.219E+01
   -.443E+02 0.394E+02 -.460E+02   0.466E+02 -.440E+02 0.484E+02   -.234E+01 0.459E+01 -.240E+01
   0.408E+02 0.480E+02 -.434E+02   -.432E+02 -.503E+02 0.480E+02   0.234E+01 0.228E+01 -.465E+01
   -.423E+02 -.451E+02 0.410E+02   0.445E+02 0.473E+02 -.457E+02   -.227E+01 -.219E+01 0.474E+01
   -.289E+02 0.369E+02 0.400E+02   0.311E+02 -.417E+02 -.422E+02   -.220E+01 0.479E+01 0.219E+01
   0.444E+02 -.395E+02 -.468E+02   -.467E+02 0.441E+02 0.492E+02   0.234E+01 -.459E+01 -.240E+01
   0.407E+02 -.479E+02 -.435E+02   -.430E+02 0.502E+02 0.482E+02   0.233E+01 -.227E+01 -.466E+01
   -.422E+02 0.452E+02 0.410E+02   0.445E+02 -.474E+02 -.457E+02   -.226E+01 0.220E+01 0.473E+01
   0.443E+02 0.397E+02 -.465E+02   -.467E+02 -.442E+02 0.489E+02   0.234E+01 0.459E+01 -.239E+01
   -.300E+02 -.365E+02 0.412E+02   0.322E+02 0.413E+02 -.434E+02   -.221E+01 -.479E+01 0.221E+01
   -.406E+02 -.484E+02 -.441E+02   0.429E+02 0.507E+02 0.487E+02   -.233E+01 -.227E+01 -.466E+01
   0.422E+02 0.450E+02 0.410E+02   -.445E+02 -.472E+02 -.457E+02   0.226E+01 0.219E+01 0.474E+01
   0.320E+02 0.392E+02 0.438E+02   -.343E+02 -.440E+02 -.460E+02   0.220E+01 0.479E+01 0.220E+01
   -.443E+02 -.394E+02 -.458E+02   0.466E+02 0.440E+02 0.482E+02   -.234E+01 -.460E+01 -.239E+01
   0.422E+02 -.451E+02 0.410E+02   -.444E+02 0.473E+02 -.457E+02   0.226E+01 -.220E+01 0.473E+01
   -.406E+02 0.482E+02 -.440E+02   0.429E+02 -.505E+02 0.486E+02   -.233E+01 0.227E+01 -.466E+01
   -.164E+02 -.446E+01 0.101E+03   0.166E+02 0.731E+01 -.106E+03   -.228E+00 -.286E+01 0.524E+01
   0.616E+01 0.288E+02 -.850E+02   -.741E+01 -.324E+02 0.894E+02   0.126E+01 0.362E+01 -.439E+01
   0.142E+02 0.313E+01 0.928E+02   -.145E+02 -.593E+01 -.980E+02   0.289E+00 0.281E+01 0.525E+01
   -.656E+01 -.288E+02 -.855E+02   0.782E+01 0.324E+02 0.899E+02   -.126E+01 -.363E+01 -.438E+01
   -.162E+02 0.447E+01 0.101E+03   0.164E+02 -.731E+01 -.106E+03   -.221E+00 0.284E+01 0.525E+01
   0.664E+01 -.290E+02 -.846E+02   -.792E+01 0.326E+02 0.889E+02   0.128E+01 -.365E+01 -.436E+01
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 -----------------------------------------------------------------------------------------------
   0.358E+01 -.420E+00 -.336E+02   0.234E-12 0.751E-12 -.341E-12   -.359E+01 0.421E+00 0.336E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     16.54477     19.18617     19.26544         0.001080     -0.000017      0.000514
      2.60995      0.00050     19.26565         0.000174     -0.000288      0.000515
      9.57611      9.59339      2.58077         0.000266      0.000003      0.000209
      0.00276     12.18969      9.68491        -0.000618      0.000109     -0.000541
      0.00254      6.99760      9.68467        -0.000380      0.000570     -0.000575
      9.57626     12.03937     19.32595         0.000504     -0.000183      0.002389
      9.57775      7.14627     19.32668         0.000573      0.000348      0.001396
      0.00275     19.18613     16.65401         0.001026     -0.000414     -0.000969
      0.00110      0.00029      2.48078        -0.002163      0.000249      0.000576
     16.55821      9.59259      9.62516         0.000139     -0.000635      0.001769
      2.60213      9.59426      9.62591         0.000343      0.000362      0.000900
      9.58434      9.59203     16.52570         0.003361     -0.000503     -0.017652
     17.05763      4.54514     14.20334         0.002035      0.002237      0.002345
      2.05670     14.73835      5.12098        -0.001145     -0.000262     -0.000444
      2.10037     14.64163     14.20259        -0.001188     -0.001240      0.001526
     17.09496      4.44745      5.12062         0.002238      0.000329      0.000076
     17.09310     14.73748      5.12362         0.001926     -0.000185      0.000634
      2.10048      4.54457     14.20446        -0.000377      0.000969      0.001548
     17.05547     14.64274     14.20476         0.002582     -0.001595      0.002918
      2.05984      4.44930      5.12451        -0.001878      0.000347     -0.000313
     14.10363      7.66554     14.27324        -0.000127      0.000037      0.002104
      5.12569     11.72527      5.19290        -0.001018     -0.000666      0.000321
     14.07550      4.61397     17.30265         0.002153     -0.000401      0.002898
      5.11445     14.70908      2.10195        -0.000358     -0.000047     -0.000788
      5.05452     11.52125     14.26930         0.001251      0.000027     -0.000642
     14.02606      7.46059      5.19372         0.001025      0.001063      0.000635
     14.07353     14.56912     17.30342         0.001220     -0.000094      0.001662
      5.11402      4.47590      2.10156         0.000076      0.000611      0.000480
     14.02483     11.72381      5.18934         0.000786     -0.001083      0.000145
      5.05744      7.66311     14.26500         0.001401     -0.001268     -0.000968
      5.08028     14.56816     17.30399        -0.001558     -0.001684      0.001463
     14.03743      4.47788      2.10151         0.000767      0.001218      0.001149
     14.10157     11.52162     14.26973        -0.000225      0.001085      0.001067
      5.12741      7.46370      5.18836        -0.000893      0.000752     -0.000309
     14.03851     14.71036      2.10126         0.000673     -0.000311      0.000159
      5.08145      4.62011     17.30405        -0.000922      0.001139      0.001837
     12.01789      8.37764     14.95581         0.002123      0.000219      0.002966
      6.87523     10.66767      4.12596         0.000242      0.000432     -0.000218
      7.13624     10.81248     14.94806         0.001324      0.000934      0.000188
     12.27781      8.51992      4.12516         0.000384      0.000117      0.000408
     12.01283     10.81227     14.95063         0.001617      0.000316      0.001291
      6.86865      8.52715      4.11188        -0.000514      0.000741     -0.001072
      7.14477      8.36891     14.94479         0.002346     -0.001575     -0.002867
     12.28425     10.65912      4.11136         0.001115     -0.000596     -0.000326
     18.10414      5.57173     12.45974         0.003431      0.006664      0.003929
      1.15889     13.86004      7.05106         0.001376      0.001924      0.001854
     15.07395      2.74340     18.26100         0.005101      0.002098      0.003364
      4.26019     16.55667      1.16448         0.000473      0.000334      0.001367
     17.98820      5.31958      7.05500        -0.001928     -0.003357      0.002715
      1.05663     13.61888     12.45695        -0.003761     -0.004642      0.003254
     14.91304     16.54620      1.14955         0.003400     -0.001784     -0.001473
      4.10121      2.73590     18.25002        -0.001595      0.001176      0.000871
     18.07563     13.65771     12.43922        -0.001026      0.002564      0.000890
      1.13513      5.36105      7.03190        -0.003338      0.002954     -0.001616
      4.08324     16.44291     18.26153        -0.004504     -0.002585      0.003017
     14.89092      2.62885      1.16463        -0.001161     -0.000399      0.000781
     18.01008     13.83561      7.03775         0.002803     -0.002837     -0.000740
      1.08403      5.52640     12.43640         0.001484     -0.001112     -0.000127
     15.05266     16.45224     18.24827         0.002521     -0.000276      0.001645
      4.24072      2.64010      1.15072        -0.002520      0.001908     -0.002000
     18.00987      2.71925     15.10144         0.000045     -0.001297     -0.003169
      1.04806     16.50414      4.04175        -0.000314     -0.000567     -0.001695
      1.14532     16.46441     15.10358         0.002222      0.000687     -0.001958
     18.10412      2.68306      4.04064         0.000724      0.000448     -0.001829
     18.08851     16.51611      4.06764        -0.001655      0.002247      0.002821
      1.13581      2.72916     15.11793        -0.000236      0.000217      0.000328
     18.01988     16.45844     15.11806         0.000969     -0.000072      0.000494
      1.06356      2.67103      4.06685         0.002132     -0.002003      0.002534
     14.91047      8.46407     12.28305        -0.003236     -0.003934     -0.000747
      4.06471     10.67580      6.89505        -0.002830     -0.000723     -0.000887
     12.47671      5.89992     18.47618        -0.001300     -0.001119      0.000601
      6.99465     13.85825      1.22451        -0.000859     -0.000521      0.000212
     15.09345      8.51325      6.89253         0.003814      0.002547     -0.001453
      4.24668     10.72164     12.28025         0.003469      0.003794     -0.001616
     12.47737     13.28030     18.47728        -0.001240     -0.000315      0.000531
      7.00107      5.31919      1.22999         0.000301     -0.000214      0.001016
     15.06090     10.69056      6.90841        -0.001561      0.000577      0.001410
      4.21215      8.49253     12.29864        -0.000819      0.000896      0.000982
      6.68045     13.28023     18.47393         0.000910     -0.001515      0.001010
     12.15654      5.32759      1.22568         0.000571      0.000804      0.001947
     14.94793     10.69221     12.30203         0.003814     -0.001524      0.002661
      4.10046      8.49149      6.91247         0.001672     -0.002490      0.001927
      6.67652      5.90916     18.47582        -0.000109      0.002981      0.001578
     12.15062     13.86799      1.23055         0.000180      0.000051      0.001449
      8.41826      9.75669     12.92070        -0.020092     -0.001318     -0.013897
      7.48319      8.85824     11.68307        -0.027482      0.001365     -0.011288
      8.39360     10.33153     11.22577        -0.022026     -0.001392     -0.015856
      6.92397     10.47785     12.22856        -0.018028      0.003967     -0.011824
     13.94603      6.20683     15.85142         0.004052      0.004662      0.003781
      5.26425     13.15171      3.58214         0.005484      0.000173     -0.001327
      5.21167     12.97756     15.84971        -0.004286     -0.006599      0.002316
     13.88761      6.03474      3.58235        -0.002712      0.001646      0.001810
     13.94428     12.97829     15.85013         0.003826     -0.005909      0.002508
      5.26538      6.03487      3.58033         0.002870      0.000545      0.000502
     13.88731     13.15173      3.58034        -0.003324      0.001178      0.000100
      5.21285      6.20918     15.84836        -0.003686      0.005392      0.004234
     15.64429      6.16731     14.08784         0.007598     -0.006914     -0.001822
      3.51973     13.16285      5.29966         0.001741     -0.002011     -0.001860
     15.64982      4.44374     15.83275         0.008385     -0.006494      0.001671
      3.52878     14.87494      3.54953        -0.005253     -0.007193      0.001819
      3.51451     13.02024     14.08514        -0.002578      0.006177      0.005045
     15.63206      6.02299      5.29994         0.001489      0.001034      0.000478
     15.62284     14.87485      3.55042         0.004720     -0.005975      0.002744
      3.50869      4.44520     15.83306        -0.000809     -0.001333      0.004384
     15.64260     13.01996     14.08701         0.009111      0.010092     -0.001117
      3.52200      6.02566      5.29939         0.000669      0.004031     -0.000989
      3.50711     14.74113     15.83314        -0.001333      0.001026      0.004121
     15.62281      4.31126      3.54921         0.007117      0.009303      0.007676
     15.63046     13.16171      5.29976        -0.001559     -0.003109     -0.002027
      3.51549      6.16555     14.08430        -0.001693     -0.009503      0.003852
     15.64701     14.74268     15.83296         0.006543      0.002967     -0.001322
      3.52983      4.31189      3.55076        -0.007709      0.007865      0.005578
     16.18973      5.01212     14.66843         0.009407      0.001676     -0.002030
      2.96144     14.30174      4.69784        -0.008135     -0.008648      0.002038
      2.96838     14.17452     14.66730        -0.007015     -0.003211      0.000738
     16.19022      4.88424      4.69775         0.006085      0.006185     -0.001541
     16.18886     14.30108      4.69929         0.010639     -0.008971      0.001497
      2.96945      5.01148     14.66749        -0.004714      0.005487      0.002225
     16.18735     14.17520     14.66872         0.006001     -0.002881     -0.002867
      2.96364      4.88599      4.69950        -0.008420      0.006719     -0.000771
     14.52527      6.75385     14.69571        -0.003440      0.004769     -0.002031
      4.67809     12.60669      4.73400        -0.005378      0.000500     -0.006118
     14.52159      5.05132     16.40899        -0.002330     -0.000243     -0.002424
      4.67912     14.28761      3.00723        -0.004699     -0.007679      0.001627
      4.63317     12.43270     14.69265         0.002304     -0.005047     -0.003614
     14.47377      6.57940      4.73448         0.004897     -0.000720     -0.007264
     14.51928     14.13355     16.40870        -0.001780      0.002103      0.000532
      4.67964      4.89850      3.00684        -0.004147      0.005447     -0.001376
     14.47260     12.60609      4.73230         0.004622     -0.002554     -0.005527
      4.63462      6.75334     14.69060         0.003215      0.005795     -0.005344
      4.63516     14.13218     16.40909         0.002906      0.005087     -0.001613
     14.47259      4.89895      3.00714         0.005062      0.005475     -0.001745
     14.52360     12.43246     14.69376        -0.003758     -0.005611     -0.000738
      4.67991      6.58102      4.73185        -0.004361      0.002340     -0.005368
     14.47302     14.28803      3.00660         0.005428     -0.005881     -0.000586
      4.63641      5.05490     16.40860         0.002639     -0.003814     -0.002374
     12.76769      6.83818     16.44993         0.002354     -0.003635      0.002647
      6.43551     12.53727      2.96066        -0.009194     -0.001369      0.002733
      6.38965     12.34424     16.44696        -0.001124     -0.001489     -0.001364
     12.71655      6.64944      2.96098         0.009530      0.000542      0.002605
     12.76587     12.34669     16.44827         0.001939      0.002322     -0.000244
      6.43616      6.64891      2.95771        -0.010265      0.001869      0.001212
      6.39088      6.84170     16.44605        -0.001461      0.001430     -0.002203
     12.71638     12.53781      2.95769         0.009669     -0.004647      0.003758
     16.24013      6.75292     12.88632        -0.006582      0.003357      0.008514
      2.89679     12.55085      6.47469         0.010609     -0.007472     -0.008969
     16.25975      3.24483     16.41736        -0.001725     -0.000800     -0.004308
      2.92451     16.03639      2.90038        -0.000998     -0.001096      0.003999
     16.25559      6.63432      6.47519        -0.008083      0.006129     -0.005661
      2.91918     12.43547     12.88347         0.002520     -0.005506      0.005805
     16.22898     16.03663      2.90347        -0.000070     -0.002087      0.006213
      2.89933      3.24660     16.41937         0.004308      0.001433     -0.004872
     16.24134     12.43741     12.88556        -0.006282     -0.007525      0.006358
      2.90058      6.64091      6.47373         0.009441      0.001993     -0.010993
      2.89657     15.93963     16.41877         0.002932      0.001233     -0.004670
     16.22708      3.14986      2.89997         0.000286      0.001725      0.002627
     16.25227     12.54750      6.47451        -0.008770     -0.005869     -0.007771
      2.91778      6.74747     12.88250         0.003795      0.006322      0.009053
     16.25559     15.94171     16.41853        -0.001593     -0.000377     -0.003740
      2.92381      3.15015      2.90375         0.000532     -0.000016      0.004545
     11.96091      7.85852     15.90611         0.001730      0.003481     -0.003376
      7.09575     11.35028      3.31142        -0.002223     -0.008241      0.006609
      7.19919     11.32644     15.90092        -0.000508     -0.002478     -0.007260
     12.05675      7.83680      3.31124         0.003534      0.007527      0.008247
     11.95726     11.32896     15.90235         0.000727     -0.003149     -0.002568
      7.09293      7.83965      3.30257        -0.003307      0.005576      0.004110
      7.20371      7.85656     15.89892        -0.000682      0.002803     -0.001967
     12.05965     11.34698      3.30247         0.003484     -0.005746      0.003127
     17.41258      6.37108     12.21350         0.006195     -0.001027      0.003213
      1.77968     12.98309      7.20963        -0.000693      0.000509      0.000205
     15.88332      2.53339     17.56844        -0.005910      0.003351      0.008506
      3.37479     16.73549      1.76739        -0.002835      0.003869     -0.005013
     17.37045      6.19897      7.21196         0.001250      0.000103     -0.001774
      1.74706     12.81855     12.21086        -0.006963     -0.002003      0.002448
     15.79021     16.73057      1.76265         0.007975     -0.000485     -0.000702
      3.28460      2.53053     17.56460         0.007132      0.001726      0.005638
     17.40089     12.84100     12.20336         0.008869      0.001844     -0.000527
      1.77086      6.22546      7.19937        -0.000118      0.004660      0.002520
      3.27334     16.65203     17.56932         0.006357     -0.002785      0.005171
     15.77663      2.45047      1.76718         0.004664     -0.002936     -0.003438
     17.37875     12.96745      7.20270         0.001764     -0.003640      0.002477
      1.75805      6.34384     12.20076        -0.009871     -0.002486      0.000146
     15.86996     16.65755     17.56364        -0.007714     -0.002521      0.005765
      3.36307      2.45607      1.76319        -0.008375     -0.000955     -0.000400
     17.37763      2.52170     15.96189         0.005203      0.001934     -0.001011
      1.74158     16.71260      3.23359        -0.003342     -0.001969     -0.000945
      1.77833     16.66251     15.96341        -0.006732     -0.000786     -0.002140
     17.41042      2.47418      3.23274         0.004391      0.002338     -0.000373
     17.40481     16.71865      3.24963        -0.001811     -0.002121     -0.001514
      1.77576      2.52717     15.97165        -0.008395      0.000728      0.000643
     17.37968     16.66059     15.97155         0.007572     -0.002067      0.002142
      1.74771      2.46835      3.24923        -0.000775      0.002321     -0.000041
     15.78939      7.84597     12.12735         0.004640      0.001914     -0.007639
      3.25973     11.36408      7.13342        -0.000652     -0.013102     -0.001186
     12.16253      6.57993     17.69163         0.004299     -0.007121      0.002217
      7.14925     12.96906      1.82893         0.002537     -0.003081      0.002346
     15.89622      7.82296      7.13235         0.002088      0.011784      0.001002
      3.36818     11.34084     12.12552         0.000172     -0.000673     -0.004521
     12.16193     12.60262     17.69113         0.004608      0.005549      0.005008
      7.15279      6.21202      1.82983         0.000479     -0.001257      0.003433
     15.87699     11.36819      7.13944        -0.005694     -0.007513     -0.001423
      3.34752      7.85656     12.13437        -0.003974      0.002905     -0.007038
      6.99469     12.60050     17.68911         0.000859      0.002743      0.001316
     12.00227      6.21700      1.82989        -0.003998      0.003217      0.001707
     15.81155     11.32894     12.13654         0.003126     -0.000427     -0.003021
      3.28070      7.81732      7.14094         0.009140      0.013045     -0.000222
      6.99294      6.58708     17.69027         0.001067     -0.003236      0.000766
     11.99928     12.97498      1.83022        -0.003466      0.000926      0.001781
      7.80185      9.85387     12.01562        -0.018693      0.003929     -0.013258
     10.97216      8.15409     16.76217         0.000168      0.001171      0.002149
      8.11717     11.10299      2.46518         0.000577     -0.000099      0.000072
      8.19075     11.03130     16.75365         0.003140     -0.001219      0.000316
     11.03492      8.08364      2.46541        -0.000899      0.000142      0.000424
     10.96846     11.03278     16.75797        -0.000552     -0.001545      0.000216
      8.11561      8.08400      2.45674         0.001505      0.001627     -0.001770
      8.19352      8.15166     16.75336         0.001483      0.000493     -0.002368
     11.03664     11.10281      2.45693        -0.000030     -0.001085     -0.000728
     17.63278      7.16101     11.14242        -0.000509      0.003747      0.001381
      1.51542     12.13549      8.22405        -0.000442      0.000987      0.002303
     16.69438      1.47292     17.76765         0.004281     -0.001547      0.000042
      2.53678     17.74505      1.46396         0.000239      0.001166     -0.000197
     17.63698      7.04670      8.22558         0.000154     -0.001200      0.002597
      1.52511     12.02780     11.14083        -0.000009     -0.002469      0.001529
     16.62851     17.74249      1.46633         0.002769      0.001646     -0.000712
      2.47348      1.47115     17.76741        -0.000850     -0.000831      0.001030
     17.63281     12.04936     11.13697         0.001293      0.001246      0.000252
      1.51526      7.07307      8.21691        -0.000438      0.001715      0.001026
      2.46244     17.71283     17.76800        -0.001971     -0.000733     -0.000041
     16.61504      1.44135      1.46348        -0.001040     -0.000973      0.000286
     17.63723     12.11971      8.21921         0.000626     -0.002300      0.002295
      1.52518      7.13635     11.13532         0.000846     -0.000173     -0.000129
     16.68156     17.71635     17.76731         0.001933      0.001087      0.000423
      2.52476      1.44426      1.46640        -0.002047     -0.001168     -0.000936
     17.62997      1.46621     16.76188         0.002114     -0.001349     -0.000742
      1.51498     17.73190      2.37942        -0.000325      0.001609     -0.001261
      1.52631     17.71872     16.76266        -0.000377      0.001408     -0.000631
     17.63723      1.45497      2.37851         0.000441     -0.000954     -0.001344
     17.63794     17.73591      2.39553         0.000677      0.000611      0.001209
      1.52814      1.46936     16.77063         0.000657     -0.001359      0.001123
     17.62745     17.71790     16.77112         0.001426      0.001741      0.001020
      1.51479      1.45113      2.39502        -0.000048     -0.001293      0.000899
     16.61555      8.08275     11.08954        -0.001069      0.000889     -0.001012
      2.43990     11.12147      8.17630        -0.001546      0.000290      0.001158
     11.07184      7.36462     17.86597        -0.001909      0.000915     -0.001330
      8.14638     12.11346      1.53789         0.000443     -0.000749      0.000027
     16.71612      8.06407      8.17583         0.001236     -0.000072      0.001448
      2.54100     11.10449     11.08859         0.001340     -0.000342     -0.000998
     11.07043     11.81882     17.86435        -0.001403     -0.001767     -0.002209
      8.14863      7.06776      1.53603         0.002323      0.001953     -0.000689
     16.69812     11.11879      8.17915        -0.000599     -0.000451      0.002301
      2.52023      8.08272     11.09426        -0.000757      0.000566     -0.000504
      8.08659     11.81797     17.86120         0.003221     -0.002466     -0.002621
     11.00510      7.07250      1.53895        -0.000791      0.001095      0.001731
     16.63768     11.10329     11.09539         0.003075      0.000343      0.000701
      2.45949      8.06912      8.17970         0.000555      0.000077      0.002102
      8.08589      7.36802     17.86260         0.003443      0.002309     -0.002757
     11.00325     12.11932      1.53653        -0.001242     -0.000492     -0.000049
      9.69648      9.56775     14.61774         0.005118      0.001614     -0.000389
 -----------------------------------------------------------------------------------
    total drift:                               -0.019228      0.000318     -0.025467


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1814.76248110 eV

  energy  without entropy=    -1814.76025328  energy(sigma->0) =    -1814.76136719
 


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


    POTLOK:  cpu time    0.7171: real time    0.7173


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


 stress matrix after NEB project (eV)
     -0.61271      0.00217      0.29429
      0.00217     -0.51809     -0.07054
      0.29429     -0.07054      0.67419
  FORCES: max atom, RMS     0.029741    0.006961
  FORCE total and by dimension    0.111807    0.027482
  Stress total and by dimension    1.132050    0.674191
 writing wavefunctions
     LOOP+:  cpu time  211.7300: real time  211.9951
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.158   0.157   0.054   0.369
  2        0.158   0.156   0.054   0.368
  3        0.159   0.158   0.055   0.372
  4        0.157   0.155   0.054   0.366
  5        0.157   0.155   0.054   0.366
  6        0.157   0.157   0.054   0.368
  7        0.157   0.157   0.054   0.368
  8        0.155   0.151   0.052   0.358
  9        0.159   0.159   0.055   0.373
 10        0.157   0.155   0.054   0.366
 11        0.157   0.156   0.054   0.367
 12        0.410   0.499   8.979   9.889
 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   0.697
 19        0.652   0.046   0.000   0.697
 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   0.696
 24        0.652   0.046   0.000   0.698
 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   0.696
 28        0.652   0.046   0.000   0.698
 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        0.652   0.046   0.000   0.698
 33        0.650   0.046   0.000   0.696
 34        0.651   0.046   0.000   0.697
 35        0.652   0.046   0.000   0.698
 36        0.650   0.045   0.000   0.696
 37        0.641   0.048   0.000   0.689
 38        0.648   0.047   0.000   0.695
 39        0.642   0.048   0.000   0.690
 40        0.648   0.047   0.000   0.695
 41        0.641   0.048   0.000   0.689
 42        0.648   0.047   0.000   0.695
 43        0.642   0.048   0.000   0.690
 44        0.648   0.047   0.000   0.695
 45        0.649   0.047   0.000   0.696
 46        0.648   0.047   0.000   0.694
 47        0.648   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.696
 51        0.648   0.047   0.000   0.695
 52        0.648   0.047   0.000   0.695
 53        0.649   0.047   0.000   0.696
 54        0.648   0.047   0.000   0.694
 55        0.648   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.648   0.047   0.000   0.695
 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   0.694
 70        0.648   0.047   0.000   0.695
 71        0.647   0.048   0.000   0.694
 72        0.648   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.647   0.047   0.000   0.694
 75        0.646   0.048   0.000   0.694
 76        0.648   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.647   0.047   0.000   0.694
 79        0.646   0.048   0.000   0.694
 80        0.648   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.694
 82        0.648   0.047   0.000   0.695
 83        0.646   0.048   0.000   0.694
 84        0.648   0.047   0.000   0.694
 85        0.626   0.047   0.000   0.674
 86        0.640   0.043   0.000   0.684
 87        0.640   0.043   0.000   0.683
 88        0.642   0.043   0.000   0.685
 89        0.859   1.765   0.000   2.625
 90        0.861   1.772   0.000   2.633
 91        0.859   1.765   0.000   2.624
 92        0.861   1.772   0.000   2.633
 93        0.859   1.765   0.000   2.625
 94        0.861   1.772   0.000   2.633
 95        0.861   1.772   0.000   2.633
 96        0.859   1.765   0.000   2.624
 97        0.860   1.770   0.000   2.630
 98        0.859   1.767   0.000   2.627
 99        0.859   1.766   0.000   2.624
100        0.861   1.772   0.000   2.633
101        0.860   1.770   0.000   2.630
102        0.859   1.767   0.000   2.627
103        0.861   1.772   0.000   2.632
104        0.859   1.765   0.000   2.624
105        0.860   1.770   0.000   2.630
106        0.859   1.767   0.000   2.627
107        0.859   1.765   0.000   2.624
108        0.861   1.772   0.000   2.633
109        0.859   1.767   0.000   2.627
110        0.860   1.770   0.000   2.630
111        0.859   1.766   0.000   2.625
112        0.861   1.772   0.000   2.632
113        0.865   1.777   0.000   2.643
114        0.864   1.778   0.000   2.642
115        0.865   1.777   0.000   2.642
116        0.864   1.778   0.000   2.642
117        0.864   1.778   0.000   2.642
118        0.865   1.777   0.000   2.642
119        0.865   1.777   0.000   2.643
120        0.864   1.778   0.000   2.642
121        0.865   1.778   0.000   2.644
122        0.864   1.779   0.000   2.643
123        0.864   1.774   0.000   2.637
124        0.866   1.782   0.000   2.648
125        0.866   1.778   0.000   2.644
126        0.864   1.779   0.000   2.643
127        0.864   1.774   0.000   2.637
128        0.866   1.782   0.000   2.648
129        0.864   1.779   0.000   2.643
130        0.865   1.778   0.000   2.644
131        0.863   1.773   0.000   2.637
132        0.866   1.782   0.000   2.648
133        0.865   1.778   0.000   2.644
134        0.864   1.779   0.000   2.643
135        0.866   1.782   0.000   2.648
136        0.863   1.773   0.000   2.637
137        0.860   1.792   0.000   2.651
138        0.861   1.799   0.000   2.660
139        0.859   1.791   0.000   2.651
140        0.861   1.799   0.000   2.660
141        0.859   1.792   0.000   2.651
142        0.861   1.799   0.000   2.660
143        0.859   1.791   0.000   2.650
144        0.861   1.799   0.000   2.660
145        0.860   1.797   0.000   2.657
146        0.860   1.796   0.000   2.656
147        0.859   1.794   0.000   2.653
148        0.861   1.799   0.000   2.660
149        0.860   1.796   0.000   2.656
150        0.860   1.797   0.000   2.658
151        0.861   1.799   0.000   2.660
152        0.859   1.794   0.000   2.653
153        0.860   1.797   0.000   2.657
154        0.860   1.796   0.000   2.656
155        0.859   1.793   0.000   2.652
156        0.861   1.799   0.000   2.660
157        0.860   1.796   0.000   2.656
158        0.860   1.797   0.000   2.658
159        0.859   1.794   0.000   2.653
160        0.861   1.799   0.000   2.660
161        0.869   1.773   0.000   2.642
162        0.867   1.773   0.000   2.640
163        0.868   1.773   0.000   2.641
164        0.867   1.773   0.000   2.640
165        0.869   1.773   0.000   2.642
166        0.867   1.773   0.000   2.640
167        0.868   1.773   0.000   2.641
168        0.867   1.773   0.000   2.640
169        0.867   1.772   0.000   2.639
170        0.867   1.771   0.000   2.638
171        0.867   1.771   0.000   2.638
172        0.867   1.773   0.000   2.640
173        0.867   1.771   0.000   2.638
174        0.867   1.772   0.000   2.639
175        0.867   1.773   0.000   2.640
176        0.867   1.771   0.000   2.638
177        0.867   1.773   0.000   2.640
178        0.867   1.771   0.000   2.637
179        0.867   1.770   0.000   2.637
180        0.867   1.773   0.000   2.640
181        0.867   1.771   0.000   2.638
182        0.867   1.773   0.000   2.640
183        0.867   1.771   0.000   2.638
184        0.867   1.773   0.000   2.640
185        0.867   1.770   0.000   2.637
186        0.867   1.774   0.000   2.641
187        0.867   1.770   0.000   2.637
188        0.867   1.774   0.000   2.641
189        0.867   1.774   0.000   2.642
190        0.867   1.770   0.000   2.636
191        0.867   1.770   0.000   2.637
192        0.867   1.774   0.000   2.642
193        0.867   1.772   0.000   2.640
194        0.867   1.772   0.000   2.639
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        0.868   1.772   0.000   2.640
199        0.866   1.766   0.000   2.632
200        0.867   1.774   0.000   2.642
201        0.867   1.772   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.867   1.767   0.000   2.633
204        0.867   1.774   0.000   2.641
205        0.867   1.772   0.000   2.639
206        0.867   1.773   0.000   2.640
207        0.867   1.766   0.000   2.633
208        0.867   1.774   0.000   2.641
209        0.841   1.806   0.000   2.647
210        1.239   2.613   0.000   3.852
211        1.243   2.620   0.000   3.864
212        1.239   2.613   0.000   3.852
213        1.243   2.620   0.000   3.864
214        1.239   2.613   0.000   3.852
215        1.243   2.620   0.000   3.863
216        1.239   2.613   0.000   3.852
217        1.243   2.620   0.000   3.863
218        1.243   2.616   0.000   3.860
219        1.244   2.619   0.000   3.863
220        1.243   2.617   0.000   3.860
221        1.244   2.621   0.000   3.865
222        1.244   2.619   0.000   3.862
223        1.243   2.616   0.000   3.860
224        1.244   2.620   0.000   3.864
225        1.243   2.617   0.000   3.861
226        1.243   2.618   0.000   3.861
227        1.244   2.617   0.000   3.861
228        1.243   2.616   0.000   3.860
229        1.244   2.621   0.000   3.865
230        1.244   2.617   0.000   3.861
231        1.243   2.618   0.000   3.861
232        1.243   2.617   0.000   3.861
233        1.244   2.620   0.000   3.864
234        1.243   2.616   0.000   3.859
235        1.244   2.620   0.000   3.863
236        1.243   2.616   0.000   3.859
237        1.244   2.620   0.000   3.863
238        1.244   2.621   0.000   3.864
239        1.243   2.615   0.000   3.858
240        1.243   2.615   0.000   3.858
241        1.244   2.621   0.000   3.864
242        1.244   2.619   0.000   3.863
243        1.244   2.617   0.000   3.861
244        1.243   2.622   0.000   3.865
245        1.245   2.621   0.000   3.866
246        1.243   2.617   0.000   3.860
247        1.244   2.619   0.000   3.863
248        1.243   2.622   0.000   3.865
249        1.245   2.622   0.000   3.867
250        1.243   2.618   0.000   3.862
251        1.244   2.617   0.000   3.861
252        1.243   2.621   0.000   3.864
253        1.245   2.621   0.000   3.866
254        1.244   2.617   0.000   3.861
255        1.244   2.619   0.000   3.862
256        1.243   2.621   0.000   3.864
257        1.245   2.621   0.000   3.866
258        1.599   3.142   0.000   4.741
------------------------------------------------
tot      217.169 349.638   9.574 576.381
 


 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       -0.012   0.018   0.775   0.781
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.001  -0.000   0.000   0.001
 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        0.001  -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        0.001   0.000   0.000   0.001
 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        0.001   0.000   0.000   0.001
 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        0.001   0.000   0.000   0.001
 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        0.001   0.000   0.000   0.001
 84       -0.000   0.000   0.000  -0.000
 85        0.001   0.001   0.000   0.002
 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   0.002   0.000   0.002
 90       -0.000   0.000   0.000   0.000
 91        0.000   0.002   0.000   0.002
 92       -0.000   0.000   0.000   0.000
 93        0.000   0.002   0.000   0.002
 94       -0.000   0.000   0.000   0.000
 95       -0.000   0.000   0.000   0.000
 96        0.000   0.002   0.000   0.002
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.000   0.000   0.000
 99       -0.000  -0.001   0.000  -0.001
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.001
102       -0.000   0.000   0.000   0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.001   0.000  -0.001
105       -0.000  -0.000   0.000  -0.000
106       -0.000   0.000   0.000   0.000
107       -0.000  -0.001   0.000  -0.001
108       -0.000  -0.000   0.000  -0.000
109       -0.000   0.000   0.000   0.000
110       -0.000  -0.001   0.000  -0.001
111       -0.000  -0.001   0.000  -0.001
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.006   0.000   0.006
114        0.000   0.001   0.000   0.001
115        0.000   0.006   0.000   0.007
116        0.000   0.001   0.000   0.001
117        0.000   0.001   0.000   0.001
118        0.000   0.007   0.000   0.008
119        0.000   0.006   0.000   0.006
120        0.000   0.001   0.000   0.001
121        0.000   0.002   0.000   0.002
122        0.000   0.000   0.000   0.000
123        0.000   0.004   0.000   0.004
124        0.000   0.001   0.000   0.001
125        0.000   0.002   0.000   0.002
126        0.000   0.000   0.000   0.000
127        0.000   0.004   0.000   0.004
128        0.000   0.001   0.000   0.001
129        0.000   0.000   0.000   0.000
130        0.000   0.002   0.000   0.002
131        0.000   0.004   0.000   0.004
132        0.000   0.001   0.000   0.001
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   0.004   0.000   0.005
137        0.001   0.007   0.000   0.008
138        0.000   0.000   0.000   0.001
139        0.001   0.008   0.000   0.009
140        0.000   0.000   0.000   0.001
141        0.001   0.007   0.000   0.008
142        0.000   0.000   0.000   0.001
143        0.001   0.009   0.000   0.010
144        0.000   0.000   0.000   0.001
145        0.000   0.001   0.000   0.001
146        0.000   0.001   0.000   0.001
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.001   0.000   0.001
150        0.000   0.001   0.000   0.001
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.001   0.000   0.001
154        0.000   0.001   0.000   0.001
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   0.001
158        0.000   0.001   0.000   0.001
159        0.000   0.000   0.000   0.000
160        0.000   0.000   0.000   0.000
161        0.001   0.003   0.000   0.004
162        0.000   0.000   0.000   0.000
163        0.001   0.002   0.000   0.003
164        0.000   0.000   0.000   0.000
165        0.001   0.002   0.000   0.003
166        0.000   0.000   0.000   0.000
167        0.001   0.002   0.000   0.003
168        0.000   0.000   0.000   0.000
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000   0.000   0.000   0.000
174        0.000   0.000   0.000   0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181        0.000   0.000   0.000   0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000   0.000   0.000   0.000
191       -0.000   0.000   0.000   0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000   0.000   0.000   0.000
194       -0.000   0.000   0.000   0.000
195        0.002   0.007   0.000   0.009
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        0.002   0.007   0.000   0.009
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        0.002   0.007   0.000   0.008
204        0.000   0.000   0.000   0.000
205       -0.000   0.000   0.000   0.000
206       -0.000   0.000   0.000   0.000
207        0.002   0.006   0.000   0.008
208        0.000   0.000   0.000   0.000
209        0.001   0.006   0.000   0.007
210        0.026   0.099   0.000   0.125
211        0.000   0.000   0.000   0.000
212        0.024   0.091   0.000   0.115
213        0.000   0.000   0.000   0.000
214        0.025   0.098   0.000   0.123
215        0.000   0.000   0.000   0.000
216        0.024   0.091   0.000   0.115
217        0.000   0.000   0.000   0.000
218        0.000   0.000   0.000   0.000
219        0.000   0.000   0.000   0.000
220        0.000   0.000   0.000   0.000
221        0.000   0.000   0.000   0.000
222        0.000   0.000   0.000   0.000
223        0.000   0.000   0.000   0.000
224        0.000   0.000   0.000   0.000
225        0.000   0.000   0.000   0.000
226        0.000   0.000   0.000   0.000
227        0.000   0.000   0.000   0.000
228        0.000   0.000   0.000   0.000
229        0.000   0.000   0.000   0.000
230        0.000   0.000   0.000   0.000
231        0.000   0.000   0.000   0.000
232        0.000   0.000   0.000   0.000
233        0.000   0.000   0.000   0.000
234       -0.000  -0.000   0.000  -0.000
235        0.000   0.000   0.000   0.000
236       -0.000  -0.000   0.000  -0.000
237        0.000   0.000   0.000   0.000
238        0.000   0.000   0.000   0.000
239       -0.000  -0.000   0.000  -0.000
240       -0.000  -0.000   0.000  -0.000
241        0.000   0.000   0.000   0.000
242        0.000   0.001   0.000   0.001
243        0.000   0.000   0.000   0.000
244        0.004   0.009   0.000   0.013
245       -0.000   0.000   0.000   0.000
246        0.000   0.000   0.000   0.000
247        0.000   0.001   0.000   0.001
248        0.004   0.009   0.000   0.013
249       -0.000   0.000   0.000   0.000
250        0.000   0.000   0.000   0.000
251        0.000   0.001   0.000   0.001
252        0.003   0.008   0.000   0.012
253       -0.000   0.000   0.000   0.000
254        0.000   0.001   0.000   0.001
255        0.000   0.000   0.000   0.000
256        0.003   0.009   0.000   0.012
257       -0.000   0.000   0.000   0.000
258        0.013   1.012   0.000   1.026
------------------------------------------------
tot        0.140   1.601   0.775   2.516
 

 total amount of memory used by VASP on root node   197171. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47773. kBytes
   fftplans  :      14923. kBytes
   grid      :      52987. kBytes
   one-center:        404. kBytes
   wavefun   :      51084. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      335.339
                            User time (sec):      332.495
                          System time (sec):        2.844
                         Elapsed time (sec):      338.332
  
                   Maximum memory used (kb):      535684.
                   Average memory used (kb):           0.
  
                          Minor page faults:       203336
                          Major page faults:            8
                 Voluntary context switches:         7920
