 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  15:23:37
 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- 227 2.10 224 2.10 215 2.11 219 2.11   9 3.65
   2  0.136  0.000  0.997- 220 2.10 216 2.10 223 2.11 228 2.11   9 3.65
   3  0.500  0.500  0.133- 208 2.10 206 2.10 210 2.10 212 2.10   6 3.56   7 3.56
   4  1.000  0.635  0.501- 214 2.10 221 2.11 225 2.11 218 2.11
   5  1.000  0.365  0.501- 217 2.10 226 2.11 222 2.11 213 2.11
   6  0.500  0.628  0.999- 247 2.10 243 2.10 252 2.10 240 2.11   3 3.56
   7  0.500  0.372  0.999- 239 2.10 251 2.10 244 2.10 248 2.11   3 3.56
   8  1.000  1.000  0.862- 229 2.12 231 2.12 234 2.12 235 2.12
   9  0.000  0.000  0.128- 233 2.10 236 2.10 230 2.10 232 2.10   2 3.65   1 3.65
  10  0.865  0.500  0.498- 237 2.10 245 2.11 249 2.11 241 2.11
  11  0.135  0.500  0.498- 242 2.10 250 2.11 246 2.11 238 2.11
  12  0.500  0.500  0.855- 253 1.92 211 2.01 209 2.01 207 2.01 205 2.01
  13  0.890  0.236  0.734- 109 1.09
  14  0.108  0.768  0.265- 110 1.09
  15  0.110  0.764  0.734- 111 1.09
  16  0.892  0.232  0.265- 112 1.09
  17  0.892  0.768  0.265- 113 1.09
  18  0.110  0.236  0.734- 114 1.09
  19  0.890  0.764  0.734- 115 1.09
  20  0.108  0.232  0.265- 116 1.09
  21  0.737  0.400  0.738- 117 1.09
  22  0.268  0.611  0.269- 118 1.09
  23  0.734  0.240  0.894- 119 1.09
  24  0.267  0.767  0.109- 120 1.09
  25  0.263  0.600  0.738- 121 1.09
  26  0.732  0.389  0.269- 122 1.09
  27  0.734  0.759  0.894- 123 1.09
  28  0.267  0.233  0.109- 124 1.09
  29  0.732  0.611  0.269- 125 1.09
  30  0.263  0.400  0.738- 126 1.09
  31  0.266  0.760  0.894- 127 1.09
  32  0.733  0.233  0.109- 128 1.09
  33  0.737  0.600  0.738- 129 1.09
  34  0.268  0.389  0.269- 130 1.09
  35  0.733  0.767  0.109- 131 1.09
  36  0.266  0.241  0.894- 132 1.09
  37  0.627  0.437  0.773- 157 1.08
  38  0.359  0.556  0.213- 158 1.09
  39  0.373  0.563  0.773- 159 1.08
  40  0.641  0.444  0.213- 160 1.09
  41  0.627  0.563  0.773- 161 1.08
  42  0.359  0.444  0.213- 162 1.09
  43  0.373  0.437  0.773- 163 1.08
  44  0.641  0.556  0.213- 164 1.09
  45  0.945  0.289  0.644- 165 1.09
  46  0.061  0.722  0.365- 166 1.09
  47  0.786  0.143  0.944- 167 1.09
  48  0.223  0.863  0.060- 168 1.09
  49  0.939  0.277  0.365- 169 1.09
  50  0.055  0.711  0.644- 170 1.09
  51  0.778  0.863  0.060- 171 1.09
  52  0.214  0.142  0.944- 172 1.09
  53  0.944  0.712  0.643- 173 1.09
  54  0.060  0.279  0.364- 174 1.09
  55  0.214  0.857  0.944- 175 1.09
  56  0.777  0.137  0.060- 176 1.09
  57  0.940  0.722  0.364- 177 1.09
  58  0.056  0.288  0.643- 178 1.09
  59  0.786  0.858  0.944- 179 1.09
  60  0.222  0.137  0.060- 180 1.09
  61  0.941  0.142  0.782- 181 1.09
  62  0.055  0.860  0.209- 182 1.09
  63  0.059  0.858  0.782- 183 1.09
  64  0.945  0.140  0.209- 184 1.09
  65  0.945  0.861  0.210- 185 1.09
  66  0.059  0.142  0.782- 186 1.09
  67  0.941  0.858  0.782- 187 1.09
  68  0.055  0.139  0.210- 188 1.09
  69  0.779  0.441  0.635- 189 1.09
  70  0.213  0.557  0.357- 190 1.09
  71  0.652  0.308  0.956- 191 1.08
  72  0.365  0.722  0.063- 192 1.09
  73  0.787  0.443  0.357- 193 1.09
  74  0.221  0.558  0.635- 194 1.09
  75  0.652  0.692  0.956- 195 1.08
  76  0.365  0.277  0.063- 196 1.09
  77  0.786  0.557  0.357- 197 1.09
  78  0.220  0.442  0.636- 198 1.09
  79  0.348  0.692  0.956- 199 1.08
  80  0.635  0.278  0.063- 200 1.09
  81  0.780  0.558  0.636- 201 1.09
  82  0.214  0.443  0.357- 202 1.09
  83  0.348  0.308  0.956- 203 1.08
  84  0.635  0.723  0.063- 204 1.09
  85  0.728  0.324  0.819- 117 1.40 119 1.41 133 1.47
  86  0.275  0.686  0.185- 120 1.40 118 1.40 134 1.46
  87  0.272  0.676  0.819- 121 1.40 127 1.41 135 1.47
  88  0.725  0.314  0.185- 128 1.40 122 1.40 136 1.46
  89  0.728  0.676  0.819- 129 1.40 123 1.41 137 1.47
  90  0.275  0.314  0.185- 124 1.40 130 1.40 138 1.46
  91  0.725  0.686  0.185- 131 1.40 125 1.40 140 1.46
  92  0.272  0.324  0.819- 126 1.40 132 1.41 139 1.47
  93  0.817  0.321  0.728- 117 1.40 109 1.40 141 1.46
  94  0.184  0.686  0.274- 118 1.40 110 1.40 142 1.46
  95  0.817  0.231  0.818- 109 1.40 119 1.41 143 1.47
  96  0.185  0.776  0.184- 120 1.40 110 1.40 144 1.46
  97  0.183  0.679  0.728- 121 1.40 111 1.40 146 1.46
  98  0.816  0.314  0.274- 122 1.40 112 1.40 145 1.46
  99  0.815  0.775  0.184- 131 1.40 113 1.40 147 1.46
 100  0.183  0.231  0.819- 114 1.40 132 1.41 148 1.47
 101  0.817  0.679  0.728- 129 1.40 115 1.40 149 1.46
 102  0.184  0.314  0.274- 116 1.40 130 1.40 150 1.46
 103  0.183  0.769  0.819- 111 1.40 127 1.41 151 1.47
 104  0.815  0.224  0.184- 128 1.40 112 1.40 152 1.46
 105  0.816  0.686  0.274- 113 1.40 125 1.40 153 1.46
 106  0.183  0.321  0.728- 126 1.40 114 1.40 154 1.46
 107  0.817  0.769  0.818- 115 1.40 123 1.41 155 1.47
 108  0.185  0.225  0.184- 124 1.40 116 1.40 156 1.46
 109  0.845  0.261  0.758-  13 1.09  93 1.40  95 1.40
 110  0.155  0.746  0.243-  14 1.09  96 1.40  94 1.40
 111  0.155  0.739  0.758-  15 1.09  97 1.40 103 1.40
 112  0.845  0.254  0.243-  16 1.09 104 1.40  98 1.40
 113  0.845  0.746  0.243-  17 1.09  99 1.40 105 1.40
 114  0.155  0.261  0.758-  18 1.09 106 1.40 100 1.40
 115  0.845  0.739  0.758-  19 1.09 101 1.40 107 1.40
 116  0.155  0.254  0.243-  20 1.09 108 1.40 102 1.40
 117  0.758  0.352  0.760-  21 1.09  93 1.40  85 1.40
 118  0.245  0.657  0.245-  22 1.09  86 1.40  94 1.40
 119  0.758  0.263  0.848-  23 1.09  95 1.41  85 1.41
 120  0.245  0.745  0.156-  24 1.09  96 1.40  86 1.40
 121  0.242  0.648  0.760-  25 1.09  97 1.40  87 1.40
 122  0.755  0.343  0.245-  26 1.09  88 1.40  98 1.40
 123  0.758  0.737  0.848-  27 1.09 107 1.41  89 1.41
 124  0.245  0.255  0.156-  28 1.09 108 1.40  90 1.40
 125  0.755  0.657  0.245-  29 1.09  91 1.40 105 1.40
 126  0.242  0.352  0.760-  30 1.09 106 1.40  92 1.40
 127  0.242  0.737  0.848-  31 1.09 103 1.41  87 1.41
 128  0.755  0.255  0.156-  32 1.09 104 1.40  88 1.40
 129  0.758  0.648  0.760-  33 1.09 101 1.40  89 1.40
 130  0.245  0.343  0.245-  34 1.09  90 1.40 102 1.40
 131  0.755  0.745  0.156-  35 1.09  99 1.40  91 1.40
 132  0.242  0.263  0.848-  36 1.09 100 1.41  92 1.41
 133  0.667  0.357  0.851- 191 1.41 157 1.41  85 1.47
 134  0.336  0.654  0.153- 158 1.40 192 1.41  86 1.46
 135  0.333  0.643  0.851- 199 1.41 159 1.41  87 1.47
 136  0.664  0.346  0.153- 160 1.40 200 1.41  88 1.46
 137  0.667  0.643  0.851- 195 1.41 161 1.41  89 1.47
 138  0.336  0.346  0.153- 162 1.40 196 1.41  90 1.46
 139  0.333  0.357  0.851- 203 1.41 163 1.41  92 1.47
 140  0.664  0.654  0.153- 164 1.40 204 1.41  91 1.46
 141  0.848  0.352  0.666- 165 1.40 189 1.41  93 1.46
 142  0.152  0.654  0.335- 190 1.40 166 1.41  94 1.46
 143  0.849  0.169  0.849- 167 1.40 181 1.41  95 1.47
 144  0.153  0.836  0.150- 182 1.40 168 1.41  96 1.46
 145  0.848  0.346  0.335- 193 1.40 169 1.41  98 1.46
 146  0.152  0.648  0.666- 170 1.40 194 1.41  97 1.46
 147  0.847  0.836  0.150- 185 1.40 171 1.41  99 1.46
 148  0.152  0.169  0.849- 172 1.40 186 1.41 100 1.47
 149  0.848  0.648  0.666- 173 1.40 201 1.41 101 1.46
 150  0.152  0.346  0.335- 202 1.40 174 1.41 102 1.46
 151  0.151  0.831  0.849- 175 1.40 183 1.41 103 1.47
 152  0.847  0.164  0.150- 184 1.40 176 1.41 104 1.46
 153  0.848  0.654  0.335- 197 1.40 177 1.41 105 1.46
 154  0.152  0.351  0.666- 178 1.40 198 1.41 106 1.46
 155  0.848  0.831  0.849- 179 1.40 187 1.41 107 1.47
 156  0.153  0.164  0.150- 188 1.40 180 1.41 108 1.46
 157  0.624  0.410  0.822-  37 1.08 205 1.34 133 1.41
 158  0.371  0.592  0.171-  38 1.09 206 1.35 134 1.40
 159  0.376  0.590  0.822-  39 1.08 207 1.34 135 1.41
 160  0.629  0.408  0.171-  40 1.09 208 1.35 136 1.40
 161  0.624  0.590  0.822-  41 1.08 209 1.34 137 1.41
 162  0.371  0.408  0.171-  42 1.09 210 1.35 138 1.40
 163  0.376  0.410  0.822-  43 1.08 211 1.34 139 1.41
 164  0.630  0.592  0.171-  44 1.09 212 1.35 140 1.40
 165  0.909  0.331  0.631-  45 1.09 213 1.35 141 1.40
 166  0.093  0.677  0.373-  46 1.09 214 1.35 142 1.41
 167  0.829  0.132  0.908-  47 1.09 215 1.35 143 1.40
 168  0.176  0.872  0.092-  48 1.09 216 1.35 144 1.41
 169  0.907  0.323  0.373-  49 1.09 217 1.35 145 1.41
 170  0.091  0.669  0.631-  50 1.09 218 1.35 146 1.40
 171  0.824  0.872  0.091-  51 1.09 219 1.35 147 1.41
 172  0.172  0.132  0.908-  52 1.09 220 1.35 148 1.40
 173  0.909  0.669  0.631-  53 1.09 221 1.35 149 1.40
 174  0.093  0.324  0.373-  54 1.09 222 1.35 150 1.41
 175  0.171  0.868  0.908-  55 1.09 223 1.35 151 1.40
 176  0.824  0.128  0.092-  56 1.09 224 1.35 152 1.41
 177  0.907  0.676  0.373-  57 1.09 225 1.35 153 1.41
 178  0.091  0.331  0.631-  58 1.09 226 1.35 154 1.40
 179  0.828  0.868  0.908-  59 1.09 227 1.35 155 1.40
 180  0.176  0.128  0.091-  60 1.09 228 1.35 156 1.41
 181  0.907  0.131  0.826-  61 1.09 229 1.35 143 1.41
 182  0.091  0.871  0.167-  62 1.09 230 1.35 144 1.40
 183  0.093  0.869  0.826-  63 1.09 231 1.35 151 1.41
 184  0.909  0.129  0.167-  64 1.09 232 1.35 152 1.40
 185  0.909  0.871  0.168-  65 1.09 233 1.35 147 1.40
 186  0.093  0.132  0.826-  66 1.09 234 1.35 148 1.41
 187  0.907  0.868  0.826-  67 1.09 235 1.35 155 1.41
 188  0.091  0.129  0.168-  68 1.09 236 1.35 156 1.40
 189  0.825  0.409  0.627-  69 1.09 237 1.35 141 1.41
 190  0.171  0.592  0.369-  70 1.09 238 1.35 142 1.40
 191  0.635  0.343  0.915-  71 1.08 239 1.36 133 1.41
 192  0.373  0.676  0.095-  72 1.09 240 1.35 134 1.41
 193  0.829  0.408  0.369-  73 1.09 241 1.35 145 1.40
 194  0.175  0.591  0.627-  74 1.09 242 1.35 146 1.41
 195  0.635  0.657  0.915-  75 1.08 243 1.36 137 1.41
 196  0.373  0.324  0.095-  76 1.09 244 1.35 138 1.41
 197  0.829  0.592  0.369-  77 1.09 245 1.35 153 1.40
 198  0.174  0.409  0.627-  78 1.09 246 1.35 154 1.41
 199  0.365  0.657  0.915-  79 1.08 247 1.36 135 1.41
 200  0.627  0.324  0.095-  80 1.09 248 1.35 136 1.41
 201  0.825  0.591  0.627-  81 1.09 249 1.35 149 1.41
 202  0.171  0.408  0.369-  82 1.09 250 1.35 150 1.40
 203  0.365  0.343  0.915-  83 1.08 251 1.36 139 1.41
 204  0.627  0.676  0.095-  84 1.09 252 1.35 140 1.41
 205  0.573  0.425  0.867- 157 1.34 239 1.36  12 2.01
 206  0.424  0.579  0.127- 158 1.35 240 1.37   3 2.10
 207  0.427  0.575  0.867- 159 1.34 247 1.36  12 2.01
 208  0.576  0.421  0.127- 160 1.35 248 1.37   3 2.10
 209  0.573  0.575  0.867- 161 1.34 243 1.36  12 2.01
 210  0.424  0.421  0.127- 162 1.35 244 1.37   3 2.10
 211  0.427  0.425  0.867- 163 1.34 251 1.36  12 2.01
 212  0.576  0.579  0.127- 164 1.35 252 1.37   3 2.10
 213  0.921  0.373  0.576- 165 1.35 237 1.37   5 2.11
 214  0.079  0.632  0.425- 166 1.35 238 1.37   4 2.10
 215  0.871  0.077  0.919- 167 1.35 229 1.37   1 2.11
 216  0.132  0.925  0.076- 168 1.35 230 1.37   2 2.10
 217  0.921  0.368  0.425- 169 1.35 241 1.37   5 2.10
 218  0.079  0.627  0.576- 170 1.35 242 1.37   4 2.11
 219  0.868  0.925  0.076- 171 1.35 233 1.37   1 2.11
 220  0.129  0.077  0.919- 172 1.35 234 1.37   2 2.10
 221  0.921  0.628  0.576- 173 1.35 249 1.37   4 2.11
 222  0.079  0.368  0.425- 174 1.35 250 1.37   5 2.11
 223  0.129  0.923  0.919- 175 1.35 231 1.37   2 2.11
 224  0.868  0.075  0.076- 176 1.35 232 1.37   1 2.10
 225  0.921  0.632  0.425- 177 1.35 245 1.37   4 2.11
 226  0.079  0.372  0.576- 178 1.35 246 1.37   5 2.11
 227  0.871  0.923  0.919- 179 1.35 235 1.37   1 2.10
 228  0.132  0.075  0.076- 180 1.35 236 1.37   2 2.11
 229  0.920  0.076  0.867- 181 1.35 215 1.37   8 2.12
 230  0.079  0.924  0.123- 182 1.35 216 1.37   9 2.10
 231  0.080  0.923  0.867- 183 1.35 223 1.37   8 2.12
 232  0.921  0.076  0.123- 184 1.35 224 1.37   9 2.10
 233  0.921  0.924  0.124- 185 1.35 219 1.37   9 2.10
 234  0.080  0.077  0.868- 186 1.35 220 1.37   8 2.12
 235  0.920  0.923  0.868- 187 1.35 227 1.37   8 2.12
 236  0.079  0.076  0.124- 188 1.35 228 1.37   9 2.10
 237  0.868  0.421  0.573- 189 1.35 213 1.37  10 2.10
 238  0.128  0.580  0.423- 190 1.35 214 1.37  11 2.11
 239  0.578  0.384  0.924- 191 1.36 205 1.36   7 2.10
 240  0.425  0.631  0.079- 192 1.35 206 1.37   6 2.11
 241  0.873  0.420  0.423- 193 1.35 217 1.37  10 2.11
 242  0.132  0.579  0.573- 194 1.35 218 1.37  11 2.10
 243  0.578  0.616  0.924- 195 1.36 209 1.36   6 2.10
 244  0.425  0.368  0.079- 196 1.35 210 1.37   7 2.10
 245  0.872  0.579  0.423- 197 1.35 225 1.37  10 2.11
 246  0.131  0.421  0.574- 198 1.35 226 1.37  11 2.11
 247  0.422  0.616  0.924- 199 1.36 207 1.36   6 2.10
 248  0.575  0.369  0.079- 200 1.35 208 1.37   7 2.11
 249  0.869  0.579  0.574- 201 1.35 221 1.37  10 2.11
 250  0.128  0.421  0.423- 202 1.35 222 1.37  11 2.11
 251  0.422  0.384  0.924- 203 1.36 211 1.36   7 2.10
 252  0.575  0.632  0.079- 204 1.35 212 1.37   6 2.10
 253  0.500  0.500  0.756-  12 1.92
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    253
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  72 120  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 =     831.0000    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.               =      28.08       189.47
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.800665  1.513038  8.722212  0.641065
  Thomas-Fermi vector in A             =   1.908004
 
 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          134
 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) 
   0.86350340  0.99998517  0.99650489
   0.13649637  0.00001332  0.99653799
   0.50000424  0.50000740  0.13339937
   0.99999689  0.63542087  0.50059174
   0.99999693  0.36458252  0.50057933
   0.49997182  0.62754151  0.99946464
   0.50002829  0.37246215  0.99945998
   0.99999901  0.99999290  0.86169547
   0.00000041  0.00000796  0.12812334
   0.86463929  0.49997982  0.49772044
   0.13535733  0.50002204  0.49777579
   0.49999785  0.49999294  0.85478180
   0.89030308  0.23638240  0.73419129
   0.10783030  0.76843584  0.26532093
   0.10971739  0.76364636  0.73422285
   0.89215369  0.23153958  0.26529921
   0.89211599  0.76840352  0.26537835
   0.10974832  0.23631464  0.73426371
   0.89025231  0.76364792  0.73424147
   0.10788314  0.23162141  0.26539852
   0.73668484  0.39961381  0.73779400
   0.26800108  0.61131232  0.26870484
   0.73449298  0.24046956  0.89441309
   0.26724223  0.76690461  0.10890098
   0.26334793  0.60042584  0.73777538
   0.73197224  0.38865315  0.26872604
   0.73445420  0.75944958  0.89444827
   0.26721102  0.23306884  0.10888133
   0.73194235  0.61127896  0.26859570
   0.26341807  0.39951374  0.73766365
   0.26551259  0.75951942  0.89444413
   0.73275745  0.23311002  0.10887667
   0.73662358  0.60041229  0.73771589
   0.26802367  0.38877772  0.26855897
   0.73279023  0.76694370  0.10887201
   0.26554510  0.24053732  0.89446016
   0.62735769  0.43658435  0.77313050
   0.35915355  0.55613015  0.21341613
   0.37264033  0.56340269  0.77314240
   0.64085846  0.44388248  0.21339854
   0.62731301  0.56341363  0.77310671
   0.35893666  0.44414621  0.21294491
   0.37268345  0.43658435  0.77310671
   0.64107433  0.55585913  0.21292473
   0.94485408  0.28949173  0.64365246
   0.06073723  0.72235482  0.36466815
   0.78608195  0.14265200  0.94391368
   0.22258978  0.86309915  0.06038215
   0.93908972  0.27744981  0.36479592
   0.05532128  0.71075460  0.64352832
   0.77795018  0.86280259  0.05999834
   0.21439946  0.14244456  0.94365195
   0.94407210  0.71168234  0.64310676
   0.06006547  0.27861417  0.36414779
   0.21395581  0.85737172  0.94391989
   0.77737711  0.13687811  0.06037698
   0.93971085  0.72165225  0.36433142
   0.05612889  0.28801205  0.64292520
   0.78557305  0.85755154  0.94361522
   0.22208150  0.13718979  0.06003921
   0.94056895  0.14190991  0.78154733
   0.05486508  0.86023672  0.20922530
   0.05942277  0.85807075  0.78160681
   0.94514721  0.13978640  0.20915702
   0.94472705  0.86057810  0.20987912
   0.05917400  0.14211161  0.78198855
   0.94083493  0.85786175  0.78197769
   0.05525856  0.13945648  0.20987860
   0.77914737  0.44146219  0.63532202
   0.21272329  0.55658624  0.35688652
   0.65190190  0.30812452  0.95559286
   0.36525107  0.72234600  0.06323069
   0.78739399  0.44346607  0.35678462
   0.22073456  0.55845955  0.63542030
   0.65189735  0.69178490  0.95563062
   0.36541216  0.27738782  0.06336621
   0.78647202  0.55701049  0.35719325
   0.21965344  0.44238471  0.63596394
   0.34811420  0.69188393  0.95559234
   0.63472921  0.27764947  0.06323586
   0.78015848  0.55773352  0.63583100
   0.21373139  0.44287816  0.35734067
   0.34812658  0.30815631  0.95559699
   0.63456446  0.72266028  0.06339156
   0.72807863  0.32358165  0.81943650
   0.27515674  0.68569072  0.18540297
   0.27193718  0.67642767  0.81944478
   0.72483312  0.31430355  0.18539625
   0.72804531  0.67638076  0.81942822
   0.27515818  0.31434003  0.18532486
   0.72483377  0.68568811  0.18533055
   0.27197103  0.32358218  0.81941271
   0.81674476  0.32114829  0.72820144
   0.18420356  0.68627332  0.27435744
   0.81677813  0.23136526  0.81847957
   0.18452475  0.77550232  0.18386982
   0.18328447  0.67889098  0.72820455
   0.81577355  0.31369259  0.27435744
   0.81546618  0.77549815  0.18388327
   0.18329476  0.23134076  0.81850543
   0.81670361  0.67886804  0.72819161
   0.18424990  0.31379788  0.27433209
   0.18324035  0.76864668  0.81850543
   0.81546156  0.22448832  0.18384809
   0.81573348  0.68624413  0.27434037
   0.18331726  0.32107480  0.72817661
   0.81671432  0.76862740  0.81849509
   0.18452901  0.22452533  0.18389309
   0.84505750  0.26086507  0.75822674
   0.15499846  0.74564184  0.24331935
   0.15496659  0.73916231  0.75824639
   0.84498334  0.25433337  0.24330435
   0.84496018  0.74562047  0.24334056
   0.15501431  0.26080565  0.75824846
   0.84499828  0.73915084  0.75824277
   0.15502997  0.25441155  0.24334625
   0.75843101  0.35197287  0.75965023
   0.24462421  0.65727761  0.24500768
   0.75789841  0.26319368  0.84820641
   0.24456052  0.74489766  0.15573665
   0.24159455  0.64805657  0.75964609
   0.75535539  0.34269809  0.24501285
   0.75785224  0.73676468  0.84821934
   0.24454817  0.25511266  0.15571027
   0.75533087  0.65725885  0.24494044
   0.24163528  0.35192179  0.75958919
   0.24211548  0.73680898  0.84822813
   0.75543289  0.25510380  0.15571855
   0.75839028  0.64802165  0.75961764
   0.24465134  0.34278148  0.24492389
   0.75544889  0.74490809  0.15570355
   0.24215538  0.26320879  0.84822141
   0.66668094  0.35665677  0.85053097
   0.33617903  0.65357149  0.15313381
   0.33332966  0.64334429  0.85053614
   0.66381508  0.34643053  0.15312812
   0.66665585  0.64330155  0.85053252
   0.33616649  0.34644252  0.15300760
   0.33335579  0.35666824  0.85051493
   0.66382659  0.65358504  0.15301381
   0.84795933  0.35165664  0.66610510
   0.15167159  0.65424933  0.33505046
   0.84855130  0.16893573  0.84891298
   0.15290050  0.83598779  0.15024440
   0.84830564  0.34569748  0.33505718
   0.15206623  0.64840539  0.66610355
   0.84713204  0.83599404  0.15031837
   0.15153448  0.16892635  0.84897298
   0.84799901  0.64844031  0.66609889
   0.15177810  0.34589189  0.33501942
   0.15146410  0.83107005  0.84894557
   0.84708805  0.16400905  0.15021233
   0.84821010  0.65416594  0.33503235
   0.15200983  0.35148569  0.66608285
   0.84846264  0.83105389  0.84895178
   0.15287269  0.16402156  0.15033596
   0.62436655  0.40969322  0.82237763
   0.37060943  0.59166742  0.17123682
   0.37563549  0.59029781  0.82238694
   0.62939339  0.40834112  0.17122699
   0.62433345  0.59028166  0.82236625
   0.37050208  0.40845735  0.17092388
   0.37566807  0.40970365  0.82235953
   0.62950076  0.59155953  0.17091508
   0.90900941  0.33145987  0.63116275
   0.09315135  0.67664085  0.37287808
   0.82860846  0.13182902  0.90835786
   0.17632987  0.87237733  0.09155628
   0.90675702  0.32323298  0.37294118
   0.09108115  0.66869439  0.63110585
   0.82399707  0.87223817  0.09142851
   0.17169044  0.13172582  0.90828234
   0.90869984  0.66922966  0.63090360
   0.09291002  0.32397622  0.37260445
   0.17141549  0.86818374  0.90837959
   0.82364747  0.12761044  0.09153558
   0.90698062  0.67619106  0.37270066
   0.09139544  0.33057957  0.63081256
   0.82829070  0.86826557  0.90825131
   0.17602363  0.12776523  0.09146007
   0.90725065  0.13146371  0.82579722
   0.09106100  0.87113582  0.16741531
   0.09275220  0.86852884  0.82584481
   0.90893999  0.12887538  0.16736307
   0.90877940  0.87130833  0.16781670
   0.09268250  0.13155961  0.82607241
   0.90731772  0.86842043  0.82605378
   0.09121790  0.12871432  0.16782808
   0.82481328  0.40896804  0.62710485
   0.17056312  0.59235349  0.36907985
   0.63525641  0.34332351  0.91489083
   0.37336192  0.67601424  0.09451654
   0.82949172  0.40764601  0.36903071
   0.17513029  0.59102522  0.62715503
   0.63524443  0.65660993  0.91490894
   0.37343910  0.32383224  0.09451034
   0.82893905  0.59247545  0.36920865
   0.17448717  0.40929223  0.62741624
   0.36475458  0.65667769  0.91489342
   0.62662828  0.32398756  0.09451603
   0.82541200  0.59072865  0.62735366
   0.17116695  0.40750059  0.36927692
   0.36477178  0.34334853  0.91488618
   0.62654796  0.67620552  0.09452430
   0.57270589  0.42505580  0.86663063
   0.42385018  0.57871174  0.12736141
   0.42729162  0.57492993  0.86663942
   0.57615505  0.42130158  0.12735314
   0.57268161  0.57490699  0.86662339
   0.42378151  0.42131931  0.12705623
   0.42731695  0.42507717  0.86661667
   0.57622269  0.57870080  0.12704796
   0.92074093  0.37279818  0.57594645
   0.07917197  0.63233224  0.42519255
   0.87108061  0.07670581  0.91896166
   0.13247204  0.92488624  0.07578766
   0.92077364  0.36755493  0.42523290
   0.07930581  0.62733913  0.57591542
   0.86784882  0.92482056  0.07583473
   0.12919963  0.07665317  0.91900717
   0.92073981  0.62786033  0.57580214
   0.07918248  0.36829451  0.42499651
   0.12893585  0.92329951  0.91899269
   0.86751158  0.07511061  0.07575507
   0.92076418  0.63185535  0.42506065
   0.07930067  0.37197677  0.57574783
   0.87077505  0.92334224  0.91897252
   0.13217396  0.07518254  0.07586628
   0.92032493  0.07649508  0.86728910
   0.07912515  0.92418541  0.12315921
   0.07967724  0.92349636  0.86733669
   0.92087462  0.07582641  0.12310438
   0.92087505  0.92430476  0.12355853
   0.07971178  0.07655711  0.86756532
   0.92027627  0.92343069  0.86753945
   0.07913305  0.07571070  0.12357767
   0.86800725  0.42124320  0.57345275
   0.12753468  0.57956860  0.42282558
   0.57818359  0.38407397  0.92388337
   0.42535835  0.63136055  0.07938570
   0.87250247  0.42040148  0.42279557
   0.13194618  0.57878678  0.57348844
   0.57816833  0.61586143  0.92389320
   0.42540176  0.36848718  0.07928484
   0.87197900  0.57947270  0.42287316
   0.13131198  0.42121557  0.57364776
   0.42182000  0.61591824  0.92388802
   0.57463860  0.36864771  0.07938364
   0.86860332  0.57876020  0.57360793
   0.12810565  0.42055158  0.42291092
   0.42183944  0.38410629  0.92387716
   0.57459311  0.63154610  0.07929105
   0.50000012  0.50000824  0.75567976
 
 position of ions in cartesian coordinates  (Angst):
  16.53730000 19.18635000 19.26513000
   2.61464000  0.00039000 19.26577000
   9.57550000  9.59341000  2.57897000
  19.15094000 12.19157000  9.67779000
  19.15095000  6.99513000  9.67755000
   9.57543000 12.04046000 19.32235000
   9.57652000  7.14638000 19.32226000
  19.15120000 19.18648000 16.65890000
   0.00009000  0.00017000  2.47697000
  16.55875000  9.59293000  9.62228000
   2.59249000  9.59374000  9.62335000
   9.57584000  9.59323000 16.52524000
  17.05039000  4.53545000 14.19390000
   2.06517000 14.74363000  5.12937000
   2.10161000 14.65180000 14.19451000
  17.08553000  4.44247000  5.12895000
  17.08479000 14.74301000  5.13048000
   2.10222000  4.53415000 14.19530000
  17.04940000 14.65183000 14.19487000
   2.06620000  4.44404000  5.13087000
  14.10849000  7.66729000 14.26355000
   5.13256000 11.72898000  5.19479000
  14.06662000  4.61389000 17.29142000
   5.11792000 14.71423000  2.10535000
   5.04375000 11.52017000 14.26319000
  14.01794000  7.45693000  5.19520000
  14.06586000 14.57130000 17.29210000
   5.11734000  4.47179000  2.10497000
  14.01736000 11.72834000  5.19268000
   5.04510000  7.66537000 14.26103000
   5.08530000 14.57264000 17.29202000
  14.03288000  4.47258000  2.10488000
  14.10731000 11.51991000 14.26204000
   5.13300000  7.45932000  5.19197000
  14.03349000 14.71498000  2.10479000
   5.08594000  4.61519000 17.29233000
  12.01482000  8.37663000 14.94670000
   6.87816000 10.67022000  4.12591000
   7.13680000 10.80983000 14.94693000
  12.27301000  8.51658000  4.12557000
  12.01396000 10.81004000 14.94624000
   6.87401000  8.52164000  4.11680000
   7.13763000  8.37663000 14.94624000
  12.27714000 10.66502000  4.11641000
  18.09502000  5.55442000 12.44354000
   1.16337000 13.85951000  7.05002000
  15.05462000  2.73712000 18.24840000
   4.26276000 16.55986000  1.16735000
  17.98445000  5.32334000  7.05249000
   1.05983000 13.63698000 12.44114000
  14.89830000 16.55417000  1.15993000
   4.10650000  2.73314000 18.24334000
  18.08003000 13.65478000 12.43299000
   1.15052000  5.34568000  7.03996000
   4.09798000 16.45009000 18.24852000
  14.88735000  2.62622000  1.16725000
  17.99633000 13.84603000  7.04351000
   1.07531000  5.52603000 12.42948000
  15.04485000 16.45354000 18.24263000
   4.25305000  2.63220000  1.16072000
  18.01305000  2.72286000 15.10942000
   1.05081000 16.50496000  4.04489000
   1.13846000 16.46348000 15.11057000
  18.10036000  2.68204000  4.04357000
  18.09229000 16.51151000  4.05753000
   1.13372000  2.72673000 15.11795000
  18.01812000 16.45947000 15.11774000
   1.05837000  2.67571000  4.05752000
  14.92161000  8.47020000 12.28249000
   4.07401000 10.67899000  6.89958000
  12.48498000  5.91196000 18.47419000
   6.99483000 13.85930000  1.22242000
  15.07936000  8.50861000  6.89761000
   4.22761000 10.71497000 12.28439000
  12.48488000 13.27306000 18.47492000
   6.99793000  5.32211000  1.22504000
  15.06170000 10.68713000  6.90551000
   4.20691000  8.48790000 12.29490000
   6.66722000 13.27496000 18.47418000
  12.15554000  5.32713000  1.22252000
  14.94097000 10.70104000 12.29233000
   4.09332000  8.49733000  6.90836000
   6.66747000  5.91257000 18.47427000
  12.15237000 13.86533000  1.22553000
  13.94373000  6.20851000 15.84192000
   5.26954000 13.15603000  3.58434000
   5.20829000 12.97839000 15.84208000
  13.88117000  6.03041000  3.58421000
  13.94308000 12.97749000 15.84176000
   5.26958000  6.03111000  3.58283000
  13.88117000 13.15598000  3.58294000
   5.20895000  6.20852000 15.84146000
  15.64169000  6.16181000 14.07810000
   3.52778000 13.16722000  5.30407000
  15.64239000  4.43920000 15.82342000
   3.53387000 14.87920000  3.55470000
   3.51047000 13.02564000 14.07816000
  15.62280000  6.01870000  5.30407000
  15.61684000 14.87912000  3.55496000
   3.51074000  4.43873000 15.82392000
  15.64089000 13.02520000 14.07791000
   3.52868000  6.02072000  5.30358000
   3.50968000 14.74775000 15.82392000
  15.61677000  4.30717000  3.55428000
  15.62202000 13.16666000  5.30374000
   3.51111000  6.16040000 14.07762000
  15.64115000 14.74738000 15.82372000
   3.53397000  4.30788000  3.55515000
  16.18392000  5.00519000 14.65857000
   2.96846000 14.30629000  4.70402000
   2.96818000 14.18204000 14.65895000
  16.18217000  4.87980000  4.70373000
  16.18171000 14.30588000  4.70443000
   2.96911000  5.00405000 14.65899000
  16.18277000 14.18182000 14.65888000
   2.96908000  4.88130000  4.70454000
  14.52496000  6.75323000 14.68609000
   4.68486000 12.61089000  4.73666000
  14.51482000  5.04988000 16.39812000
   4.68358000 14.29200000  3.01081000
   4.62717000 12.43404000 14.68601000
  14.46573000  6.57521000  4.73676000
  14.51392000 14.13605000 16.39837000
   4.68336000  4.89474000  3.01030000
  14.46525000 12.61053000  4.73536000
   4.62796000  6.75225000 14.68491000
   4.63720000 14.13690000 16.39854000
  14.46716000  4.89457000  3.01046000
  14.52417000 12.43337000 14.68546000
   4.68539000  6.57681000  4.73504000
  14.46745000 14.29220000  3.01017000
   4.63798000  5.05017000 16.39841000
  12.76794000  6.84311000 16.44306000
   6.43814000 12.53977000  2.96049000
   6.38402000 12.34364000 16.44316000
  12.71261000  6.64681000  2.96038000
  12.76745000 12.34282000 16.44309000
   6.43791000  6.64704000  2.95805000
   6.38453000  6.84333000 16.44275000
  12.71282000 12.54003000  2.95817000
  16.23943000  6.74715000 12.87761000
   2.90481000 12.55280000  6.47743000
  16.25089000  3.24140000 16.41178000
   2.92822000 16.03970000  2.90463000
  16.24585000  6.63277000  6.47756000
   2.91258000 12.44072000 12.87758000
  16.22324000 16.03982000  2.90606000
   2.90253000  3.24122000 16.41294000
  16.24018000 12.44139000 12.87749000
   2.90686000  6.63650000  6.47683000
   2.90116000 15.94544000 16.41241000
  16.22242000  3.14678000  2.90401000
  16.24401000 12.55120000  6.47708000
   2.91151000  6.74387000 12.87718000
  16.24917000 15.94513000 16.41253000
   2.92771000  3.14702000  2.90640000
  11.95757000  7.86069000 15.89878000
   7.09752000 11.35205000  3.31047000
   7.19419000 11.32586000 15.89896000
  12.05342000  7.83466000  3.31028000
  11.95693000 11.32555000 15.89856000
   7.09547000  7.83689000  3.30442000
   7.19482000  7.86089000 15.89843000
  12.05547000 11.34998000  3.30425000
  17.40856000  6.35964000 12.20208000
   1.78413000 12.98242000  7.20874000
  15.86901000  2.52946000 17.56101000
   3.37687000 16.73788000  1.77003000
  17.36526000  6.20176000  7.20996000
   1.74465000 12.82999000 12.20098000
  15.78015000 16.73521000  1.76756000
   3.28857000  2.52748000 17.55955000
  17.40262000 12.84026000 12.19707000
   1.77952000  6.21602000  7.20345000
   3.28328000 16.65753000 17.56143000
  15.77348000  2.44841000  1.76963000
  17.36953000 12.97379000  7.20531000
   1.75068000  6.34275000 12.19531000
  15.86290000 16.65910000 17.55895000
   3.37103000  2.45138000  1.76817000
  17.37501000  2.52244000 15.96489000
   1.74396000 16.71407000  3.23659000
   1.77677000 16.66414000 15.96581000
  17.40694000  2.47269000  3.23558000
  17.40384000 16.71738000  3.24435000
   1.77546000  2.52428000 15.97021000
  17.37627000 16.66206000 15.96985000
   1.74699000  2.46960000  3.24457000
  15.79614000  7.84675000 12.12363000
   3.26662000 11.36524000  7.13531000
  12.16618000  6.58730000 17.68731000
   7.15018000 12.97036000  1.82726000
  15.88557000  7.82135000  7.13436000
   3.35425000 11.33979000 12.12460000
  12.16594000 12.59817000 17.68766000
   7.15167000  6.21322000  1.82714000
  15.87498000 11.36758000  7.13780000
   3.34194000  7.85297000 12.12965000
   6.98587000 12.59947000 17.68736000
  12.00042000  6.21620000  1.82725000
  15.80760000 11.33410000 12.12844000
   3.27819000  7.81856000  7.13912000
   6.98621000  6.58778000 17.68722000
  11.99887000 12.97403000  1.82741000
  10.96826000  8.15545000 16.75431000
   8.11709000 11.10347000  2.46224000
   8.18347000 11.03101000 16.75448000
  11.03384000  8.08332000  2.46208000
  10.96779000 11.03057000 16.75417000
   8.11578000  8.08366000  2.45634000
   8.18396000  8.15586000 16.75404000
  11.03513000 11.10326000  2.45618000
  17.63319000  7.15277000 11.13460000
   1.51645000 12.13230000  8.22012000
  16.68239000  1.47184000 17.76601000
   2.53695000 17.74534000  1.46518000
  17.63372000  7.05215000  8.22090000
   1.51911000 12.03652000 11.13400000
  16.61993000 17.74408000  1.46609000
   2.47485000  1.47083000 17.76689000
  17.63316000 12.04652000 11.13181000
   1.51666000  7.06634000  8.21633000
   2.46977000 17.71501000 17.76661000
  16.61350000  1.44112000  1.46455000
  17.63353000 12.12315000  8.21757000
   1.51902000  7.13701000 11.13076000
  16.67651000 17.71583000 17.76622000
   2.53127000  1.44250000  1.46670000
  17.62542000  1.46779000 16.76704000
   1.51535000 17.73190000  2.38100000
   1.52640000 17.71878000 16.76796000
  17.63547000  1.45486000  2.37994000
  17.63545000 17.73419000  2.38872000
   1.52709000  1.46898000 16.77238000
  17.62446000 17.71752000 16.77188000
   1.51553000  1.45264000  2.38909000
  16.62330000  8.08226000 11.08639000
   2.44263000 11.11995000  8.17436000
  11.07320000  7.36916000 17.86116000
   8.14594000 12.11361000  1.53474000
  16.70929000  8.06609000  8.17378000
   2.52721000 11.10497000 11.08708000
  11.07290000 11.81635000 17.86135000
   8.14678000  7.06999000  1.53279000
  16.69926000 11.11811000  8.17528000
   2.51507000  8.08173000 11.09016000
   8.07872000 11.81744000 17.86125000
  11.00477000  7.07307000  1.53470000
  16.63471000 11.10446000 11.08939000
   2.45357000  8.06897000  8.17601000
   8.07910000  7.36978000 17.86104000
  11.00389000 12.11717000  1.53291000
   9.57582000  9.59351000 14.60933000
 


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


 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   196405. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47007. kBytes
   fftplans  :      14923. kBytes
   grid      :      52987. kBytes
   one-center:        404. kBytes
   wavefun   :      51084. kBytes
 
     INWAV:  cpu time    6.6379: real time    6.6582
 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    0.0202: real time    0.0202


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


    POTLOK:  cpu time    0.8174: real time    0.8187
    SETDIJ:  cpu time    0.0500: real time    0.0500
    TRIAL :  cpu time   13.0506: real time   13.2165
    CORREC:  cpu time    4.5513: real time    4.6249
    CHARGE:  cpu time    1.1661: real time    1.1820
    --------------------------------------------
      LOOP:  cpu time   19.6580: real time   19.9143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1775384E+04  (-0.1194101E-04)
 number of electron     830.9999987 magnetization       2.9898693
 augmentation part       30.9787234 magnetization       1.1058323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.26457458
  Ewald energy   TEWEN  =     46731.83440301
  -Hartree energ DENC   =    -76213.73291419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2369.45937904
  PAW double counting   =     77372.26100900   -77064.04399885
  entropy T*S    EENTRO =        -0.00176743
  eigenvalues    EBANDS =     -8771.82585713
  atomic energy  EATOM  =     33331.40102082
  ---------------------------------------------------
  free energy    TOTEN  =     -1775.38411764 eV

  energy without entropy =    -1775.38235021  energy(sigma->0) =    -1775.38323393


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




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


    POTLOK:  cpu time    0.8089: real time    0.8183
    SETDIJ:  cpu time    0.0497: real time    0.0497
    TRIAL :  cpu time   12.8973: real time   13.0770
    CORREC:  cpu time    4.5493: real time    4.5791
    CHARGE:  cpu time    1.0692: real time    1.1801
    --------------------------------------------
      LOOP:  cpu time   19.3755: real time   19.7057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433604E-04  (-0.6358486E-06)
 number of electron     830.9999987 magnetization       2.9897838
 augmentation part       30.9788209 magnetization       1.1057282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.26457458
  Ewald energy   TEWEN  =     46731.83440301
  -Hartree energ DENC   =    -76213.89896166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2369.46162190
  PAW double counting   =     77372.32737697   -77064.12473525
  entropy T*S    EENTRO =        -0.00177618
  eigenvalues    EBANDS =     -8771.64766492
  atomic energy  EATOM  =     33331.40102082
  ---------------------------------------------------
  free energy    TOTEN  =     -1775.38413198 eV

  energy without entropy =    -1775.38235580  energy(sigma->0) =    -1775.38324389


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




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


    POTLOK:  cpu time    0.8076: real time    0.8124
    SETDIJ:  cpu time    0.0454: real time    0.0455
    TRIAL :  cpu time   13.2574: real time   13.2936
    CORREC:  cpu time    4.6042: real time    4.6299
    CHARGE:  cpu time    1.1769: real time    1.1804
    --------------------------------------------
      LOOP:  cpu time   19.8926: real time   19.9629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6689952E-06  (-0.5556466E-06)
 number of electron     830.9999987 magnetization       2.9897029
 augmentation part       30.9787555 magnetization       1.1056673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.26457458
  Ewald energy   TEWEN  =     46731.83440301
  -Hartree energ DENC   =    -76213.93877249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2369.46209206
  PAW double counting   =     77372.34263605   -77064.14284149
  entropy T*S    EENTRO =        -0.00178343
  eigenvalues    EBANDS =     -8771.60546902
  atomic energy  EATOM  =     33331.40102082
  ---------------------------------------------------
  free energy    TOTEN  =     -1775.38413265 eV

  energy without entropy =    -1775.38234922  energy(sigma->0) =    -1775.38324093


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


  average scaling for gradient   0.9621


 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 -43.5354       2 -43.5354       3 -43.5305       4 -43.5335       5 -43.5333
       6 -43.5084       7 -43.5084       8 -43.6427       9 -43.5121      10 -43.5345
      11 -43.5346      12 -74.9893      13 -40.1253      14 -40.1022      15 -40.1260
      16 -40.1026      17 -40.1029      18 -40.1276      19 -40.1273      20 -40.1027
      21 -40.0481      22 -40.0998      23 -40.0921      24 -40.1163      25 -40.0489
      26 -40.1000      27 -40.0932      28 -40.1158      29 -40.1008      30 -40.0491
      31 -40.0923      32 -40.1165      33 -40.0487      34 -40.1008      35 -40.1164
      36 -40.0933      37 -40.4164      38 -40.7356      39 -40.4166      40 -40.7358
      41 -40.4165      42 -40.7338      43 -40.4167      44 -40.7337      45 -40.7378
      46 -40.7173      47 -40.7136      48 -40.7430      49 -40.7185      50 -40.7397
      51 -40.7427      52 -40.7170      53 -40.7439      54 -40.7144      55 -40.7139
      56 -40.7433      57 -40.7152      58 -40.7454      59 -40.7170      60 -40.7426
      61 -40.7311      62 -40.7474      63 -40.7312      64 -40.7478      65 -40.7505
      66 -40.7299      67 -40.7301      68 -40.7508      69 -40.6890      70 -40.7296
      71 -40.6461      72 -40.7427      73 -40.7307      74 -40.6905      75 -40.6440
      76 -40.7415      77 -40.7346      78 -40.6876      79 -40.6463      80 -40.7426
      81 -40.6863      82 -40.7340      83 -40.6448      84 -40.7414      85 -56.9681
      86 -56.9399      87 -56.9685      88 -56.9401      89 -56.9692      90 -56.9400
      91 -56.9402      92 -56.9696      93 -56.9540      94 -56.9554      95 -56.9781
      96 -56.9436      97 -56.9544      98 -56.9558      99 -56.9439     100 -56.9787
     101 -56.9553     102 -56.9557     103 -56.9783     104 -56.9439     105 -56.9560
     106 -56.9557     107 -56.9786     108 -56.9438     109 -56.5509     110 -56.5265
     111 -56.5511     112 -56.5268     113 -56.5269     114 -56.5519     115 -56.5517
     116 -56.5267     117 -56.5118     118 -56.5194     119 -56.5555     120 -56.5092
     121 -56.5123     122 -56.5198     123 -56.5566     124 -56.5094     125 -56.5197
     126 -56.5131     127 -56.5559     128 -56.5094     129 -56.5127     130 -56.5193
     131 -56.5096     132 -56.5569     133 -56.7355     134 -56.7029     135 -56.7357
     136 -56.7031     137 -56.7362     138 -56.7029     139 -56.7364     140 -56.7030
     141 -56.7071     142 -56.7135     143 -56.7339     144 -56.7091     145 -56.7140
     146 -56.7078     147 -56.7094     148 -56.7344     149 -56.7083     150 -56.7140
     151 -56.7341     152 -56.7092     153 -56.7144     154 -56.7089     155 -56.7343
     156 -56.7093     157 -57.2016     158 -57.2516     159 -57.2018     160 -57.2518
     161 -57.2018     162 -57.2511     163 -57.2020     164 -57.2512     165 -57.2566
     166 -57.2604     167 -57.2674     168 -57.2645     169 -57.2611     170 -57.2576
     171 -57.2646     172 -57.2685     173 -57.2588     174 -57.2603     175 -57.2676
     176 -57.2646     177 -57.2609     178 -57.2597     179 -57.2685     180 -57.2646
     181 -57.2743     182 -57.2580     183 -57.2745     184 -57.2581     185 -57.2589
     186 -57.2746     187 -57.2745     188 -57.2589     189 -57.2416     190 -57.2573
     191 -57.2680     192 -57.2551     193 -57.2579     194 -57.2425     195 -57.2681
     196 -57.2547     197 -57.2588     198 -57.2425     199 -57.2683     200 -57.2552
     201 -57.2419     202 -57.2583     203 -57.2684     204 -57.2547     205 -72.3270
     206 -71.9524     207 -72.3272     208 -71.9525     209 -72.3276     210 -71.9522
     211 -72.3278     212 -71.9522     213 -71.9538     214 -71.9474     215 -71.9654
     216 -71.9538     217 -71.9477     218 -71.9544     219 -71.9544     220 -71.9660
     221 -71.9544     222 -71.9481     223 -71.9655     224 -71.9538     225 -71.9482
     226 -71.9547     227 -71.9660     228 -71.9544     229 -71.9725     230 -71.9583
     231 -71.9727     232 -71.9585     233 -71.9587     234 -71.9730     235 -71.9730
     236 -71.9587     237 -71.9400     238 -71.9586     239 -72.0372     240 -71.9341
     241 -71.9595     242 -71.9413     243 -72.0370     244 -71.9332     245 -71.9597
     246 -71.9427     247 -72.0374     248 -71.9342     249 -71.9416     250 -71.9589
     251 -72.0372     252 -71.9332     253 -77.8928
 
 
 
 E-fermi :  -2.9098     XC(G=0):  -3.7947     alpha+bet : -2.8577


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8407      1.00000
      2     -23.7844      1.00000
      3     -23.7239      1.00000
      4     -23.6887      1.00000
      5     -23.6223      1.00000
      6     -23.6121      1.00000
      7     -23.6071      1.00000
      8     -23.5920      1.00000
      9     -23.5812      1.00000
     10     -23.5807      1.00000
     11     -23.5769      1.00000
     12     -23.5762      1.00000
     13     -23.5507      1.00000
     14     -23.5456      1.00000
     15     -23.5192      1.00000
     16     -23.5075      1.00000
     17     -23.5067      1.00000
     18     -23.4959      1.00000
     19     -23.4907      1.00000
     20     -23.4838      1.00000
     21     -23.4834      1.00000
     22     -23.4825      1.00000
     23     -23.4673      1.00000
     24     -23.4590      1.00000
     25     -20.6224      1.00000
     26     -19.4182      1.00000
     27     -19.4151      1.00000
     28     -19.4150      1.00000
     29     -19.4123      1.00000
     30     -19.4081      1.00000
     31     -19.4054      1.00000
     32     -19.4044      1.00000
     33     -19.4023      1.00000
     34     -17.9263      1.00000
     35     -17.8854      1.00000
     36     -17.8662      1.00000
     37     -17.8544      1.00000
     38     -17.8508      1.00000
     39     -17.8490      1.00000
     40     -17.8341      1.00000
     41     -17.8279      1.00000
     42     -17.8269      1.00000
     43     -17.8267      1.00000
     44     -17.8229      1.00000
     45     -17.8221      1.00000
     46     -17.8166      1.00000
     47     -17.8158      1.00000
     48     -17.8058      1.00000
     49     -17.7983      1.00000
     50     -17.7908      1.00000
     51     -17.7895      1.00000
     52     -17.7864      1.00000
     53     -17.7786      1.00000
     54     -17.7716      1.00000
     55     -17.7662      1.00000
     56     -17.7615      1.00000
     57     -17.7525      1.00000
     58     -17.7302      1.00000
     59     -17.7245      1.00000
     60     -17.7183      1.00000
     61     -17.7169      1.00000
     62     -17.7125      1.00000
     63     -17.6850      1.00000
     64     -17.6695      1.00000
     65     -17.6666      1.00000
     66     -17.6618      1.00000
     67     -17.6605      1.00000
     68     -17.6170      1.00000
     69     -17.6024      1.00000
     70     -17.5949      1.00000
     71     -17.5702      1.00000
     72     -17.5575      1.00000
     73     -17.5487      1.00000
     74     -16.8385      1.00000
     75     -16.7757      1.00000
     76     -16.7747      1.00000
     77     -16.7719      1.00000
     78     -16.7188      1.00000
     79     -16.7177      1.00000
     80     -16.7166      1.00000
     81     -16.6678      1.00000
     82     -15.8820      1.00000
     83     -15.8536      1.00000
     84     -15.8465      1.00000
     85     -15.8417      1.00000
     86     -15.8307      1.00000
     87     -15.8057      1.00000
     88     -15.8021      1.00000
     89     -15.7921      1.00000
     90     -15.7864      1.00000
     91     -15.7849      1.00000
     92     -15.7844      1.00000
     93     -15.7605      1.00000
     94     -15.7494      1.00000
     95     -15.7434      1.00000
     96     -15.7362      1.00000
     97     -15.7292      1.00000
     98     -13.6064      1.00000
     99     -13.5874      1.00000
    100     -13.5737      1.00000
    101     -13.5664      1.00000
    102     -13.5539      1.00000
    103     -13.5313      1.00000
    104     -13.5246      1.00000
    105     -13.5157      1.00000
    106     -13.5125      1.00000
    107     -13.5119      1.00000
    108     -13.5009      1.00000
    109     -13.4755      1.00000
    110     -13.4717      1.00000
    111     -13.4589      1.00000
    112     -13.4524      1.00000
    113     -13.4327      1.00000
    114     -13.0047      1.00000
    115     -12.9052      1.00000
    116     -12.9021      1.00000
    117     -12.9012      1.00000
    118     -12.7940      1.00000
    119     -12.7903      1.00000
    120     -12.7885      1.00000
    121     -12.6733      1.00000
    122     -12.3688      1.00000
    123     -12.3356      1.00000
    124     -12.2621      1.00000
    125     -12.2567      1.00000
    126     -12.2566      1.00000
    127     -12.2404      1.00000
    128     -12.1731      1.00000
    129     -12.1627      1.00000
    130     -12.1551      1.00000
    131     -12.1540      1.00000
    132     -12.1500      1.00000
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    416      -2.9350      0.99981
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    418      -0.2533      0.00000
    419      -0.2195      0.00000
    420       0.0036      0.00000
    421       0.2646      0.00000
    422       0.2692      0.00000
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    447       0.9524      0.00000
    448       1.0588      0.00000
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    549       3.7070      0.00000
    550       3.7640      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7635      1.00000
      2     -23.7097      1.00000
      3     -23.6497      1.00000
      4     -23.6222      1.00000
      5     -23.6148      1.00000
      6     -23.6112      1.00000
      7     -23.6065      1.00000
      8     -23.5919      1.00000
      9     -23.5806      1.00000
     10     -23.5801      1.00000
     11     -23.5763      1.00000
     12     -23.5756      1.00000
     13     -23.5506      1.00000
     14     -23.5451      1.00000
     15     -23.5192      1.00000
     16     -23.5068      1.00000
     17     -23.5061      1.00000
     18     -23.4958      1.00000
     19     -23.4906      1.00000
     20     -23.4831      1.00000
     21     -23.4828      1.00000
     22     -23.4820      1.00000
     23     -23.4672      1.00000
     24     -23.4584      1.00000
     25     -19.4174      1.00000
     26     -19.4144      1.00000
     27     -19.4142      1.00000
     28     -19.4115      1.00000
     29     -19.4027      1.00000
     30     -19.4000      1.00000
     31     -19.3991      1.00000
     32     -19.3969      1.00000
     33     -18.4683      1.00000
     34     -17.8819      1.00000
     35     -17.8768      1.00000
     36     -17.8497      1.00000
     37     -17.8452      1.00000
     38     -17.8438      1.00000
     39     -17.8433      1.00000
     40     -17.8234      1.00000
     41     -17.8233      1.00000
     42     -17.8203      1.00000
     43     -17.8173      1.00000
     44     -17.8161      1.00000
     45     -17.8142      1.00000
     46     -17.8139      1.00000
     47     -17.8133      1.00000
     48     -17.7927      1.00000
     49     -17.7870      1.00000
     50     -17.7850      1.00000
     51     -17.7807      1.00000
     52     -17.7744      1.00000
     53     -17.7739      1.00000
     54     -17.7707      1.00000
     55     -17.7652      1.00000
     56     -17.7307      1.00000
     57     -17.7299      1.00000
     58     -17.7280      1.00000
     59     -17.7157      1.00000
     60     -17.7137      1.00000
     61     -17.7054      1.00000
     62     -17.6710      1.00000
     63     -17.6690      1.00000
     64     -17.6655      1.00000
     65     -17.6652      1.00000
     66     -17.6610      1.00000
     67     -17.6600      1.00000
     68     -17.6021      1.00000
     69     -17.5945      1.00000
     70     -17.5935      1.00000
     71     -17.5574      1.00000
     72     -17.5502      1.00000
     73     -17.5476      1.00000
     74     -16.8288      1.00000
     75     -16.7686      1.00000
     76     -16.7655      1.00000
     77     -16.7638      1.00000
     78     -16.7113      1.00000
     79     -16.7095      1.00000
     80     -16.7090      1.00000
     81     -16.6608      1.00000
     82     -15.8647      1.00000
     83     -15.8519      1.00000
     84     -15.8382      1.00000
     85     -15.8334      1.00000
     86     -15.8293      1.00000
     87     -15.7930      1.00000
     88     -15.7903      1.00000
     89     -15.7847      1.00000
     90     -15.7840      1.00000
     91     -15.7837      1.00000
     92     -15.7809      1.00000
     93     -15.7481      1.00000
     94     -15.7430      1.00000
     95     -15.7417      1.00000
     96     -15.7325      1.00000
     97     -15.7266      1.00000
     98     -13.5988      1.00000
     99     -13.5851      1.00000
    100     -13.5651      1.00000
    101     -13.5563      1.00000
    102     -13.5516      1.00000
    103     -13.5262      1.00000
    104     -13.5209      1.00000
    105     -13.5127      1.00000
    106     -13.5066      1.00000
    107     -13.5063      1.00000
    108     -13.4927      1.00000
    109     -13.4709      1.00000
    110     -13.4683      1.00000
    111     -13.4554      1.00000
    112     -13.4451      1.00000
    113     -13.4278      1.00000
    114     -12.9983      1.00000
    115     -12.8981      1.00000
    116     -12.8952      1.00000
    117     -12.8947      1.00000
    118     -12.7875      1.00000
    119     -12.7833      1.00000
    120     -12.7817      1.00000
    121     -12.6671      1.00000
    122     -12.3521      1.00000
    123     -12.3335      1.00000
    124     -12.2587      1.00000
    125     -12.2509      1.00000
    126     -12.2483      1.00000
    127     -12.2336      1.00000
    128     -12.1682      1.00000
    129     -12.1507      1.00000
    130     -12.1504      1.00000
    131     -12.1365      1.00000
    132     -12.1362      1.00000
    133     -12.1356      1.00000
    134     -12.1277      1.00000
    135     -12.1103      1.00000
    136     -12.0993      1.00000
    137     -12.0293      1.00000
    138     -12.0266      1.00000
    139     -12.0165      1.00000
    140     -12.0054      1.00000
    141     -12.0020      1.00000
    142     -12.0013      1.00000
    143     -11.9575      1.00000
    144     -11.9366      1.00000
    145     -11.9155      1.00000
    146     -11.7703      1.00000
    147     -11.7376      1.00000
    148     -11.7004      1.00000
    149     -11.6003      1.00000
    150     -11.5916      1.00000
    151     -11.5851      1.00000
    152     -11.5709      1.00000
    153     -11.5688      1.00000
    154     -11.5632      1.00000
    155     -11.4886      1.00000
    156     -11.4857      1.00000
    157     -11.4728      1.00000
    158     -11.4621      1.00000
    159     -11.4592      1.00000
    160     -11.4406      1.00000
    161     -11.4288      1.00000
    162     -11.4205      1.00000
    163     -11.4112      1.00000
    164     -11.3369      1.00000
    165     -11.3172      1.00000
    166     -11.2488      1.00000
    167     -11.2468      1.00000
    168     -11.2390      1.00000
    169     -11.1121      1.00000
    170     -10.6160      1.00000
    171     -10.5887      1.00000
    172     -10.4771      1.00000
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    413      -2.9268      0.99162
    414      -2.9218      0.95417
    415      -2.8962      0.05936
    416      -2.5778      0.00000
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    418      -0.2523      0.00000
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    420       0.0347      0.00000
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    448       1.0622      0.00000
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    541       3.5243      0.00000
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    543       3.5742      0.00000
    544       3.5954      0.00000
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    547       3.7086      0.00000
    548       3.7171      0.00000
    549       3.7821      0.00000
    550       3.7912      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   9.773  -0.000  -0.000  -0.001  -0.000  -0.000  -0.004
  9.773  31.354  -0.000  -0.000  -0.006  -0.000  -0.001  -0.014
 -0.000  -0.000   6.812  -0.000   0.000  10.297  -0.000   0.000
 -0.000  -0.000  -0.000   6.811   0.001  -0.000  10.295   0.001
 -0.001  -0.006   0.000   0.001   6.830   0.000   0.001  10.333
 -0.000  -0.000  10.297  -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   9.773  -0.000  -0.000  -0.001  -0.000  -0.000  -0.004
  9.773  31.354  -0.000  -0.000  -0.006  -0.000  -0.001  -0.014
 -0.000  -0.000   6.812  -0.000   0.000  10.297  -0.000   0.000
 -0.000  -0.000  -0.000   6.811   0.001  -0.000  10.295   0.001
 -0.001  -0.006   0.000   0.001   6.830   0.000   0.001  10.333
 -0.000  -0.000  10.297  -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   0.000  -0.000  -0.014  -0.000   0.000   0.008  -0.000  -0.000  -0.000  -0.000
  0.001  -0.000   0.000   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  -0.000  -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  -0.000   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   0.156   0.054   0.369
  2        0.158   0.156   0.054   0.369
  3        0.159   0.158   0.055   0.372
  4        0.158   0.156   0.054   0.368
  5        0.158   0.156   0.054   0.368
  6        0.156   0.156   0.054   0.366
  7        0.156   0.156   0.054   0.366
  8        0.155   0.151   0.052   0.357
  9        0.159   0.158   0.055   0.372
 10        0.157   0.156   0.054   0.367
 11        0.157   0.156   0.054   0.367
 12        0.410   0.496   8.979   9.885
 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   0.045   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   0.045   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   0.045   0.000   0.697
 30        0.650   0.046   0.000   0.696
 31        0.650   0.045   0.000   0.696
 32        0.652   0.046   0.000   0.698
 33        0.650   0.046   0.000   0.696
 34        0.651   0.045   0.000   0.697
 35        0.652   0.046   0.000   0.698
 36        0.650   0.045   0.000   0.696
 37        0.642   0.048   0.000   0.690
 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        0.642   0.048   0.000   0.690
 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        0.647   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        0.647   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   0.694
 53        0.649   0.047   0.000   0.696
 54        0.647   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        0.647   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.648   0.047   0.000   0.694
 60        0.648   0.047   0.000   0.695
 61        0.648   0.047   0.000   0.695
 62        0.649   0.047   0.000   0.696
 63        0.648   0.047   0.000   0.695
 64        0.649   0.047   0.000   0.696
 65        0.649   0.047   0.000   0.696
 66        0.648   0.047   0.000   0.695
 67        0.648   0.047   0.000   0.695
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.694
 70        0.648   0.047   0.000   0.695
 71        0.646   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        0.648   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        0.648   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        0.859   1.765   0.000   2.624
 86        0.861   1.773   0.000   2.633
 87        0.859   1.765   0.000   2.624
 88        0.861   1.773   0.000   2.633
 89        0.859   1.765   0.000   2.624
 90        0.861   1.773   0.000   2.633
 91        0.861   1.773   0.000   2.633
 92        0.859   1.765   0.000   2.624
 93        0.860   1.770   0.000   2.630
 94        0.860   1.768   0.000   2.628
 95        0.859   1.765   0.000   2.624
 96        0.861   1.772   0.000   2.632
 97        0.860   1.770   0.000   2.630
 98        0.860   1.768   0.000   2.628
 99        0.861   1.772   0.000   2.632
100        0.859   1.766   0.000   2.624
101        0.860   1.770   0.000   2.630
102        0.860   1.768   0.000   2.628
103        0.859   1.766   0.000   2.624
104        0.861   1.772   0.000   2.632
105        0.860   1.768   0.000   2.628
106        0.860   1.770   0.000   2.630
107        0.859   1.766   0.000   2.624
108        0.861   1.772   0.000   2.632
109        0.865   1.777   0.000   2.643
110        0.864   1.778   0.000   2.642
111        0.865   1.777   0.000   2.643
112        0.864   1.778   0.000   2.642
113        0.864   1.778   0.000   2.642
114        0.865   1.777   0.000   2.643
115        0.865   1.777   0.000   2.643
116        0.864   1.778   0.000   2.642
117        0.865   1.778   0.000   2.644
118        0.864   1.779   0.000   2.643
119        0.864   1.773   0.000   2.637
120        0.866   1.782   0.000   2.648
121        0.865   1.778   0.000   2.644
122        0.864   1.779   0.000   2.643
123        0.864   1.773   0.000   2.637
124        0.866   1.782   0.000   2.648
125        0.865   1.779   0.000   2.643
126        0.865   1.778   0.000   2.643
127        0.864   1.773   0.000   2.637
128        0.866   1.782   0.000   2.648
129        0.865   1.778   0.000   2.643
130        0.865   1.779   0.000   2.643
131        0.866   1.782   0.000   2.648
132        0.864   1.773   0.000   2.637
133        0.859   1.791   0.000   2.650
134        0.861   1.799   0.000   2.660
135        0.859   1.791   0.000   2.650
136        0.861   1.799   0.000   2.660
137        0.859   1.791   0.000   2.650
138        0.861   1.799   0.000   2.660
139        0.859   1.791   0.000   2.650
140        0.861   1.799   0.000   2.660
141        0.860   1.797   0.000   2.657
142        0.860   1.796   0.000   2.656
143        0.859   1.793   0.000   2.653
144        0.861   1.799   0.000   2.660
145        0.860   1.796   0.000   2.656
146        0.860   1.797   0.000   2.657
147        0.861   1.799   0.000   2.660
148        0.859   1.794   0.000   2.653
149        0.860   1.797   0.000   2.657
150        0.860   1.796   0.000   2.656
151        0.859   1.794   0.000   2.653
152        0.861   1.799   0.000   2.660
153        0.860   1.796   0.000   2.656
154        0.860   1.797   0.000   2.657
155        0.859   1.794   0.000   2.653
156        0.861   1.799   0.000   2.660
157        0.868   1.773   0.000   2.641
158        0.867   1.773   0.000   2.640
159        0.868   1.773   0.000   2.641
160        0.867   1.773   0.000   2.640
161        0.868   1.773   0.000   2.641
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        0.867   1.772   0.000   2.639
166        0.867   1.771   0.000   2.638
167        0.867   1.770   0.000   2.637
168        0.867   1.773   0.000   2.640
169        0.867   1.771   0.000   2.638
170        0.867   1.772   0.000   2.639
171        0.867   1.773   0.000   2.640
172        0.867   1.771   0.000   2.638
173        0.867   1.772   0.000   2.640
174        0.867   1.771   0.000   2.638
175        0.867   1.770   0.000   2.637
176        0.867   1.773   0.000   2.640
177        0.867   1.771   0.000   2.638
178        0.867   1.772   0.000   2.640
179        0.867   1.771   0.000   2.638
180        0.867   1.773   0.000   2.640
181        0.867   1.770   0.000   2.637
182        0.867   1.774   0.000   2.641
183        0.867   1.770   0.000   2.637
184        0.867   1.774   0.000   2.641
185        0.867   1.774   0.000   2.641
186        0.867   1.770   0.000   2.637
187        0.867   1.770   0.000   2.637
188        0.867   1.774   0.000   2.641
189        0.867   1.772   0.000   2.640
190        0.867   1.772   0.000   2.639
191        0.866   1.766   0.000   2.632
192        0.867   1.774   0.000   2.641
193        0.867   1.772   0.000   2.639
194        0.867   1.772   0.000   2.640
195        0.866   1.766   0.000   2.632
196        0.867   1.774   0.000   2.641
197        0.867   1.772   0.000   2.640
198        0.867   1.772   0.000   2.639
199        0.866   1.766   0.000   2.632
200        0.867   1.774   0.000   2.641
201        0.867   1.772   0.000   2.639
202        0.867   1.772   0.000   2.640
203        0.866   1.765   0.000   2.632
204        0.867   1.774   0.000   2.641
205        1.239   2.613   0.000   3.852
206        1.243   2.620   0.000   3.864
207        1.239   2.613   0.000   3.852
208        1.243   2.620   0.000   3.864
209        1.239   2.613   0.000   3.852
210        1.243   2.620   0.000   3.863
211        1.239   2.613   0.000   3.852
212        1.243   2.620   0.000   3.863
213        1.243   2.617   0.000   3.861
214        1.244   2.619   0.000   3.863
215        1.243   2.617   0.000   3.860
216        1.244   2.620   0.000   3.865
217        1.244   2.619   0.000   3.863
218        1.243   2.617   0.000   3.861
219        1.244   2.620   0.000   3.864
220        1.243   2.617   0.000   3.860
221        1.244   2.618   0.000   3.862
222        1.244   2.618   0.000   3.862
223        1.243   2.617   0.000   3.860
224        1.244   2.620   0.000   3.865
225        1.244   2.618   0.000   3.862
226        1.244   2.618   0.000   3.862
227        1.243   2.617   0.000   3.860
228        1.244   2.620   0.000   3.864
229        1.243   2.615   0.000   3.859
230        1.243   2.620   0.000   3.863
231        1.243   2.615   0.000   3.859
232        1.243   2.620   0.000   3.863
233        1.243   2.620   0.000   3.864
234        1.243   2.615   0.000   3.858
235        1.243   2.615   0.000   3.858
236        1.243   2.620   0.000   3.864
237        1.244   2.619   0.000   3.863
238        1.243   2.618   0.000   3.861
239        1.243   2.621   0.000   3.864
240        1.245   2.621   0.000   3.866
241        1.243   2.618   0.000   3.861
242        1.244   2.619   0.000   3.863
243        1.243   2.621   0.000   3.864
244        1.245   2.621   0.000   3.866
245        1.243   2.618   0.000   3.862
246        1.244   2.618   0.000   3.862
247        1.243   2.621   0.000   3.864
248        1.245   2.621   0.000   3.866
249        1.244   2.618   0.000   3.862
250        1.244   2.618   0.000   3.862
251        1.243   2.621   0.000   3.864
252        1.245   2.621   0.000   3.866
253        1.599   3.132   0.000   4.731
------------------------------------------------
tot      213.775 347.640   9.573 570.988
 


 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   0.019   0.775   0.783
 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   0.000
 38       -0.000   0.000   0.000  -0.000
 39        0.001  -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        0.001  -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        0.000   0.002   0.000   0.002
 86       -0.000   0.000   0.000   0.000
 87        0.000   0.002   0.000   0.002
 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   0.000   0.000   0.000
 92        0.000   0.002   0.000   0.002
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95       -0.000  -0.001   0.000  -0.001
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.000   0.000   0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.001   0.000  -0.001
101       -0.000  -0.000   0.000  -0.000
102       -0.000   0.000   0.000   0.000
103       -0.000  -0.001   0.000  -0.001
104       -0.000  -0.000   0.000  -0.000
105       -0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.001   0.000  -0.001
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.006   0.000   0.006
110        0.000   0.001   0.000   0.001
111        0.000   0.006   0.000   0.006
112        0.000   0.001   0.000   0.001
113        0.000   0.001   0.000   0.001
114        0.000   0.006   0.000   0.006
115        0.000   0.006   0.000   0.006
116        0.000   0.001   0.000   0.001
117        0.000   0.002   0.000   0.002
118        0.000   0.000   0.000   0.000
119        0.000   0.004   0.000   0.004
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   0.000   0.000   0.000
126        0.000   0.002   0.000   0.002
127        0.000   0.004   0.000   0.004
128        0.000   0.001   0.000   0.001
129        0.000   0.002   0.000   0.002
130        0.000   0.000   0.000   0.000
131        0.000   0.001   0.000   0.001
132        0.000   0.004   0.000   0.004
133        0.001   0.008   0.000   0.009
134        0.000   0.000   0.000   0.000
135        0.001   0.008   0.000   0.009
136        0.000   0.000   0.000   0.000
137        0.001   0.008   0.000   0.009
138        0.000   0.000   0.000   0.000
139        0.001   0.008   0.000   0.009
140        0.000   0.000   0.000   0.000
141        0.000   0.001   0.000   0.001
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.001   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   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.001   0.000   0.001
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.001   0.002   0.000   0.003
158        0.000   0.000   0.000   0.000
159        0.001   0.002   0.000   0.003
160        0.000   0.000   0.000   0.000
161        0.001   0.002   0.000   0.003
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        0.000   0.000   0.000   0.000
166        0.000   0.000   0.000   0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000   0.000   0.000   0.000
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171       -0.000   0.000   0.000   0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000   0.000   0.000   0.000
174        0.000   0.000   0.000   0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.000   0.000   0.000   0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000   0.000   0.000   0.000
181       -0.000   0.000   0.000   0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000   0.000   0.000   0.000
187       -0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000   0.000   0.000   0.000
190       -0.000   0.000   0.000   0.000
191        0.002   0.007   0.000   0.009
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   0.009
204        0.000   0.000   0.000   0.000
205        0.025   0.095   0.000   0.119
206        0.000   0.000   0.000   0.000
207        0.025   0.095   0.000   0.119
208        0.000   0.000   0.000   0.000
209        0.025   0.095   0.000   0.120
210        0.000   0.000   0.000   0.000
211        0.025   0.095   0.000   0.120
212        0.000   0.000   0.000   0.000
213        0.000   0.000   0.000   0.000
214        0.000   0.000   0.000   0.000
215        0.000   0.000   0.000   0.000
216        0.000   0.000   0.000   0.000
217        0.000   0.000   0.000   0.000
218        0.000   0.000   0.000   0.000
219        0.000   0.000   0.000   0.000
220        0.000   0.000   0.000   0.000
221        0.000   0.000   0.000   0.000
222        0.000   0.000   0.000   0.000
223        0.000   0.000   0.000   0.000
224        0.000   0.000   0.000   0.000
225        0.000   0.000   0.000   0.000
226        0.000   0.000   0.000   0.000
227        0.000   0.000   0.000   0.000
228        0.000   0.000   0.000   0.000
229       -0.000  -0.000   0.000  -0.000
230        0.000   0.000   0.000   0.000
231       -0.000  -0.000   0.000  -0.000
232        0.000   0.000   0.000   0.000
233        0.000   0.000   0.000   0.000
234       -0.000  -0.000   0.000  -0.000
235       -0.000  -0.000   0.000  -0.000
236        0.000   0.000   0.000   0.000
237        0.000   0.001   0.000   0.001
238        0.000   0.000   0.000   0.000
239        0.004   0.009   0.000   0.012
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        0.004   0.009   0.000   0.012
244       -0.000   0.000   0.000   0.000
245        0.000   0.000   0.000   0.000
246        0.000   0.001   0.000   0.001
247        0.004   0.009   0.000   0.012
248       -0.000   0.000   0.000   0.000
249        0.000   0.001   0.000   0.001
250        0.000   0.000   0.000   0.000
251        0.004   0.009   0.000   0.012
252       -0.000   0.000   0.000   0.000
253        0.013   1.031   0.000   1.044
------------------------------------------------
tot        0.138   1.602   0.776   2.516
 
    FORLOC:  cpu time    0.2800: real time    0.2802
    FORNL :  cpu time   16.4366: real time   16.4625
    STRESS:  cpu time   21.4748: real time   21.5300
    FORCOR:  cpu time    0.9454: real time    0.9462
    OFIELD:  cpu time    0.0022: real time    0.0023

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

         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)  -15.16086

 E6    (eV) :   -10.5592
 E8    (eV) :    -4.6016
 % E8        : 30.35
    FORVDW:  cpu time    2.9903: real time    2.9940

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   469.26457   469.26457   469.26457
  Ewald   18365.59599 12727.45525 15638.50948     3.61181     1.02953     2.34596
  Hartree 28232.16007 22776.78273 25205.00342     2.21580     0.50923     0.52494
  E(xc)   -3209.68031 -3210.90335 -3208.55179     0.00633     0.00265     0.00999
  Local  -56028.43485-44939.27928-50231.17002    -5.64993    -1.46920    -2.62634
  n-local -1206.08508 -1201.58132 -1203.77431     0.00935     0.00025    -0.00036
  augment   115.88363   111.42391   114.58344    -0.00758    -0.00103    -0.00305
  Kinetic 13266.53697 13272.66955 13222.86503    -0.18190    -0.07028    -0.25409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.98155    -6.14405    -5.94491     0.00092     0.00023     0.00104
  -------------------------------------------------------------------------------------
  Total      -0.74057    -0.31200     0.78491     0.00480     0.00139    -0.00192
  in kB      -0.16703    -0.07037     0.17703     0.00108     0.00031    -0.00043
  external pressure =       -0.02 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
 -----------------------------------------------------------------------------------------------
   0.736E+02 0.407E-01 0.323E+01   -.729E+02 -.382E-01 -.320E+01   -.891E+00 -.280E-02 -.396E-01
   -.736E+02 -.379E-01 0.321E+01   0.729E+02 0.355E-01 -.318E+01   0.891E+00 0.305E-02 -.385E-01
   -.912E-02 -.135E-02 -.867E+02   0.876E-02 0.127E-02 0.859E+02   0.252E-03 0.198E-03 0.104E+01
   0.591E-02 -.758E+02 0.145E+01   -.600E-02 0.752E+02 -.150E+01   0.652E-03 0.861E+00 0.710E-01
   -.951E-02 0.758E+02 0.146E+01   0.970E-02 -.752E+02 -.151E+01   -.405E-03 -.861E+00 0.697E-01
   0.662E-01 -.877E+02 -.153E+02   -.625E-01 0.873E+02 0.155E+02   -.442E-02 0.576E+00 -.188E+00
   -.631E-01 0.877E+02 -.153E+02   0.597E-01 -.873E+02 0.155E+02   0.440E-02 -.576E+00 -.187E+00
   -.154E-02 0.121E-01 0.764E+02   0.163E-02 -.115E-01 -.758E+02   -.175E-03 -.102E-02 -.823E+00
   0.228E-02 -.801E-02 -.702E+02   -.224E-02 0.738E-02 0.696E+02   0.226E-03 0.959E-03 0.851E+00
   0.715E+02 -.334E-01 0.542E+01   -.708E+02 0.321E-01 -.534E+01   -.888E+00 0.129E-02 -.976E-01
   -.715E+02 0.300E-01 0.532E+01   0.708E+02 -.289E-01 -.525E+01   0.888E+00 -.142E-02 -.892E-01
   0.425E-01 0.264E-01 0.231E+03   -.420E-01 -.258E-01 -.235E+03   0.120E-02 0.388E-02 0.442E+01
   -.406E+02 0.480E+02 0.466E+02   0.451E+02 -.505E+02 -.490E+02   -.452E+01 0.245E+01 0.243E+01
   0.432E+02 -.449E+02 -.442E+02   -.479E+02 0.472E+02 0.464E+02   0.471E+01 -.228E+01 -.221E+01
   0.406E+02 -.480E+02 0.466E+02   -.451E+02 0.504E+02 -.490E+02   0.452E+01 -.245E+01 0.243E+01
   -.432E+02 0.449E+02 -.442E+02   0.479E+02 -.472E+02 0.464E+02   -.471E+01 0.228E+01 -.221E+01
   -.431E+02 -.449E+02 -.443E+02   0.478E+02 0.472E+02 0.465E+02   -.471E+01 -.227E+01 -.222E+01
   0.406E+02 0.480E+02 0.465E+02   -.451E+02 -.505E+02 -.489E+02   0.452E+01 0.246E+01 0.243E+01
   -.406E+02 -.480E+02 0.465E+02   0.451E+02 0.505E+02 -.489E+02   -.452E+01 -.246E+01 0.243E+01
   0.431E+02 0.449E+02 -.443E+02   -.478E+02 -.472E+02 0.465E+02   0.471E+01 0.227E+01 -.222E+01
   0.336E+02 -.401E+02 0.440E+02   -.358E+02 0.449E+02 -.462E+02   0.217E+01 -.481E+01 0.219E+01
   -.449E+02 0.398E+02 -.472E+02   0.472E+02 -.444E+02 0.496E+02   -.234E+01 0.459E+01 -.239E+01
   0.415E+02 0.476E+02 -.428E+02   -.438E+02 -.498E+02 0.475E+02   0.235E+01 0.227E+01 -.465E+01
   -.425E+02 -.448E+02 0.411E+02   0.447E+02 0.470E+02 -.458E+02   -.226E+01 -.220E+01 0.473E+01
   -.336E+02 0.401E+02 0.441E+02   0.358E+02 -.449E+02 -.463E+02   -.217E+01 0.481E+01 0.219E+01
   0.449E+02 -.398E+02 -.472E+02   -.473E+02 0.444E+02 0.496E+02   0.234E+01 -.459E+01 -.240E+01
   0.414E+02 -.475E+02 -.429E+02   -.438E+02 0.498E+02 0.475E+02   0.235E+01 -.227E+01 -.465E+01
   -.425E+02 0.448E+02 0.410E+02   0.447E+02 -.470E+02 -.458E+02   -.226E+01 0.220E+01 0.473E+01
   0.449E+02 0.399E+02 -.471E+02   -.472E+02 -.445E+02 0.495E+02   0.234E+01 0.459E+01 -.239E+01
   -.337E+02 -.400E+02 0.442E+02   0.359E+02 0.448E+02 -.464E+02   -.218E+01 -.480E+01 0.220E+01
   -.414E+02 -.475E+02 -.428E+02   0.438E+02 0.498E+02 0.475E+02   -.235E+01 -.227E+01 -.465E+01
   0.425E+02 0.448E+02 0.411E+02   -.447E+02 -.470E+02 -.458E+02   0.226E+01 0.220E+01 0.474E+01
   0.337E+02 0.401E+02 0.442E+02   -.359E+02 -.449E+02 -.464E+02   0.218E+01 0.480E+01 0.220E+01
   -.449E+02 -.399E+02 -.471E+02   0.472E+02 0.445E+02 0.495E+02   -.234E+01 -.459E+01 -.239E+01
   0.425E+02 -.448E+02 0.410E+02   -.447E+02 0.470E+02 -.458E+02   0.226E+01 -.220E+01 0.473E+01
   -.414E+02 0.475E+02 -.429E+02   0.437E+02 -.498E+02 0.475E+02   -.235E+01 0.227E+01 -.465E+01
   -.124E+02 -.597E+01 0.103E+03   0.127E+02 0.880E+01 -.108E+03   -.239E+00 -.283E+01 0.525E+01
   0.593E+01 0.290E+02 -.860E+02   -.718E+01 -.326E+02 0.904E+02   0.125E+01 0.362E+01 -.439E+01
   0.125E+02 0.599E+01 0.103E+03   -.127E+02 -.881E+01 -.108E+03   0.240E+00 0.283E+01 0.525E+01
   -.595E+01 -.290E+02 -.860E+02   0.721E+01 0.326E+02 0.904E+02   -.125E+01 -.362E+01 -.439E+01
   -.124E+02 0.594E+01 0.103E+03   0.127E+02 -.876E+01 -.108E+03   -.238E+00 0.283E+01 0.525E+01
   0.622E+01 -.291E+02 -.857E+02   -.749E+01 0.328E+02 0.901E+02   0.126E+01 -.364E+01 -.437E+01
   0.125E+02 -.596E+01 0.103E+03   -.127E+02 0.878E+01 -.108E+03   0.239E+00 -.283E+01 0.525E+01
   -.625E+01 0.292E+02 -.857E+02   0.752E+01 -.328E+02 0.901E+02   -.126E+01 0.364E+01 -.437E+01
   -.299E+02 0.838E+02 -.487E+01   0.336E+02 -.881E+02 0.624E+01   -.365E+01 0.433E+01 -.137E+01
   0.259E+02 -.901E+02 -.162E+01   -.292E+02 0.948E+02 0.715E+00   0.329E+01 -.471E+01 0.909E+00
   0.824E+02 -.239E+01 -.291E+02   -.867E+02 0.358E+01 0.327E+02   0.438E+01 -.119E+01 -.366E+01
   -.885E+02 -.214E+01 0.249E+02   0.933E+02 0.114E+01 -.281E+02   -.476E+01 0.101E+01 0.318E+01
   -.258E+02 0.902E+02 -.177E+01   0.291E+02 -.949E+02 0.865E+00   -.328E+01 0.472E+01 0.902E+00
   0.299E+02 -.840E+02 -.470E+01   -.335E+02 0.883E+02 0.606E+01   0.364E+01 -.434E+01 -.136E+01
   0.882E+02 -.178E+01 0.252E+02   -.929E+02 0.754E+00 -.284E+02   0.474E+01 0.102E+01 0.321E+01
   -.827E+02 -.208E+01 -.289E+02   0.871E+02 0.326E+01 0.325E+02   -.440E+01 -.118E+01 -.364E+01
   -.295E+02 -.847E+02 -.408E+01   0.331E+02 0.891E+02 0.542E+01   -.360E+01 -.438E+01 -.134E+01
   0.263E+02 0.894E+02 -.100E+01   -.297E+02 -.941E+02 0.638E-01   0.333E+01 0.468E+01 0.936E+00
   -.824E+02 0.236E+01 -.290E+02   0.868E+02 -.355E+01 0.327E+02   -.438E+01 0.119E+01 -.366E+01
   0.886E+02 0.216E+01 0.249E+02   -.933E+02 -.116E+01 -.281E+02   0.477E+01 -.100E+01 0.318E+01
   -.262E+02 -.896E+02 -.119E+01   0.295E+02 0.943E+02 0.267E+00   -.332E+01 -.469E+01 0.927E+00
   0.294E+02 0.849E+02 -.387E+01   -.330E+02 -.893E+02 0.519E+01   0.359E+01 0.439E+01 -.133E+01
   0.827E+02 0.206E+01 -.289E+02   -.871E+02 -.324E+01 0.325E+02   0.440E+01 0.118E+01 -.364E+01
   -.882E+02 0.180E+01 0.252E+02   0.929E+02 -.779E+00 -.284E+02   -.474E+01 -.102E+01 0.320E+01
   -.272E+02 0.156E+00 0.868E+02   0.306E+02 0.976E+00 -.914E+02   -.339E+01 -.114E+01 0.460E+01
   0.301E+02 0.386E+01 -.834E+02   -.338E+02 -.505E+01 0.878E+02   0.368E+01 0.120E+01 -.436E+01
   0.272E+02 -.129E+00 0.868E+02   -.306E+02 -.100E+01 -.914E+02   0.339E+01 0.114E+01 0.459E+01
   -.301E+02 -.389E+01 -.834E+02   0.338E+02 0.509E+01 0.878E+02   -.369E+01 -.120E+01 -.435E+01
   -.299E+02 0.341E+01 -.839E+02   0.335E+02 -.459E+01 0.883E+02   -.366E+01 0.118E+01 -.438E+01
   0.274E+02 -.117E+00 0.865E+02   -.308E+02 0.126E+01 -.911E+02   0.341E+01 -.115E+01 0.458E+01
   -.274E+02 0.126E+00 0.865E+02   0.308E+02 -.127E+01 -.911E+02   -.341E+01 0.115E+01 0.458E+01
   0.299E+02 -.343E+01 -.839E+02   -.336E+02 0.461E+01 0.883E+02   0.366E+01 -.118E+01 -.438E+01
   0.856E+02 -.236E+02 0.525E+01   -.903E+02 0.269E+02 -.434E+01   0.472E+01 -.331E+01 -.913E+00
   -.809E+02 0.298E+02 0.580E+01   0.853E+02 -.335E+02 -.714E+01   -.434E+01 0.365E+01 0.134E+01
   -.214E+02 0.752E+02 -.374E+02   0.232E+02 -.789E+02 0.417E+02   -.181E+01 0.362E+01 -.426E+01
   -.154E+01 -.940E+02 0.234E+02   0.683E+00 0.988E+02 -.265E+02   0.861E+00 -.479E+01 0.317E+01
   0.808E+02 -.299E+02 0.590E+01   -.852E+02 0.336E+02 -.724E+01   0.434E+01 -.365E+01 0.134E+01
   -.855E+02 0.236E+02 0.516E+01   0.902E+02 -.270E+02 -.424E+01   -.472E+01 0.331E+01 -.918E+00
   -.214E+02 -.752E+02 -.374E+02   0.232E+02 0.788E+02 0.417E+02   -.181E+01 -.361E+01 -.426E+01
   -.172E+01 0.942E+02 0.232E+02   0.871E+00 -.990E+02 -.264E+02   0.852E+00 0.480E+01 0.316E+01
   0.815E+02 0.296E+02 0.528E+01   -.859E+02 -.332E+02 -.660E+01   0.437E+01 0.361E+01 0.132E+01
   -.847E+02 -.242E+02 0.442E+01   0.894E+02 0.276E+02 -.347E+01   -.467E+01 -.337E+01 -.949E+00
   0.214E+02 -.753E+02 -.374E+02   -.232E+02 0.789E+02 0.417E+02   0.181E+01 -.362E+01 -.426E+01
   0.156E+01 0.940E+02 0.234E+02   -.701E+00 -.988E+02 -.265E+02   -.860E+00 0.479E+01 0.317E+01
   0.848E+02 0.241E+02 0.456E+01   -.895E+02 -.274E+02 -.362E+01   0.468E+01 0.336E+01 -.942E+00
   -.817E+02 -.295E+02 0.512E+01   0.861E+02 0.331E+02 -.643E+01   -.438E+01 -.360E+01 0.131E+01
   0.214E+02 0.752E+02 -.374E+02   -.232E+02 -.789E+02 0.417E+02   0.181E+01 0.362E+01 -.426E+01
   0.175E+01 -.942E+02 0.232E+02   -.900E+00 0.990E+02 -.263E+02   -.851E+00 -.480E+01 0.316E+01
   0.457E+02 0.677E+02 0.421E+02   -.451E+02 -.680E+02 -.424E+02   -.646E+00 0.320E+00 0.302E+00
   -.704E+02 -.548E+02 -.617E+02   0.698E+02 0.551E+02 0.621E+02   0.651E+00 -.300E+00 -.380E+00
   -.457E+02 -.677E+02 0.421E+02   0.451E+02 0.680E+02 -.424E+02   0.647E+00 -.319E+00 0.302E+00
   0.704E+02 0.548E+02 -.617E+02   -.698E+02 -.551E+02 0.621E+02   -.651E+00 0.300E+00 -.380E+00
   0.457E+02 -.676E+02 0.422E+02   -.450E+02 0.679E+02 -.425E+02   -.645E+00 -.317E+00 0.303E+00
   -.703E+02 0.548E+02 -.617E+02   0.697E+02 -.551E+02 0.620E+02   0.649E+00 0.299E+00 -.380E+00
   0.703E+02 -.548E+02 -.617E+02   -.697E+02 0.551E+02 0.621E+02   -.650E+00 -.299E+00 -.381E+00
   -.457E+02 0.676E+02 0.423E+02   0.451E+02 -.679E+02 -.425E+02   0.645E+00 0.316E+00 0.303E+00
   0.367E+02 0.594E+02 0.759E+02   -.371E+02 -.596E+02 -.753E+02   0.364E+00 0.271E+00 -.647E+00
   -.457E+02 -.542E+02 -.781E+02   0.460E+02 0.545E+02 0.775E+02   -.319E+00 -.332E+00 0.676E+00
   0.412E+02 0.817E+02 0.438E+02   -.415E+02 -.810E+02 -.440E+02   0.326E+00 -.691E+00 0.222E+00
   -.445E+02 -.779E+02 -.571E+02   0.448E+02 0.772E+02 0.575E+02   -.303E+00 0.649E+00 -.404E+00
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   0.154E+03 0.878E+02 -.790E+02   -.156E+03 -.109E+03 0.945E+02   0.229E+01 0.209E+02 -.155E+02
   -.167E+03 -.695E+02 0.111E+03   0.171E+03 0.889E+02 -.128E+03   -.358E+01 -.195E+02 0.173E+02
   -.268E+02 -.214E+03 -.154E+03   0.412E+02 0.215E+03 0.177E+03   -.144E+02 -.833E+00 -.224E+02
   0.816E+02 0.195E+03 0.553E+02   -.983E+02 -.198E+03 -.755E+02   0.167E+02 0.357E+01 0.203E+02
   0.167E+03 0.692E+02 0.111E+03   -.171E+03 -.886E+02 -.128E+03   0.362E+01 0.194E+02 0.173E+02
   -.155E+03 -.875E+02 -.793E+02   0.157E+03 0.108E+03 0.948E+02   -.233E+01 -.209E+02 -.156E+02
   -.268E+02 0.214E+03 -.154E+03   0.411E+02 -.215E+03 0.177E+03   -.144E+02 0.831E+00 -.224E+02
   0.820E+02 -.195E+03 0.550E+02   -.987E+02 0.199E+03 -.752E+02   0.167E+02 -.363E+01 0.202E+02
   0.238E-01 -.545E-01 0.663E+03   -.251E-01 0.578E-01 -.676E+03   -.788E-03 -.161E-02 0.126E+02
 -----------------------------------------------------------------------------------------------
   -.254E-01 0.143E-01 -.350E+02   -.729E-12 -.105E-11 0.796E-12   -.852E-02 0.644E-03 0.350E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     16.53730     19.18635     19.26513         0.003582      0.000213     -0.000491
      2.61464      0.00039     19.26577        -0.003350      0.000036     -0.000368
      9.57550      9.59341      2.57897        -0.000016      0.000033     -0.004341
     19.15094     12.19157      9.67779         0.000595      0.001081      0.003183
     19.15095      6.99513      9.67755        -0.000010     -0.001138      0.003124
      9.57543     12.04046     19.32235         0.000217     -0.005216     -0.001719
      9.57652      7.14638     19.32226         0.000271      0.005166     -0.001307
     19.15120     19.18648     16.65890         0.000035     -0.000262     -0.000107
      0.00009      0.00017      2.47697         0.000386      0.000087      0.001443
     16.55875      9.59293      9.62228        -0.001178     -0.000258      0.000809
      2.59249      9.59374      9.62335         0.001260     -0.000094      0.000782
      9.57584      9.59323     16.52524         0.001881      0.004401     -0.029539
     17.05039      4.53545     14.19390         0.005735      0.002055     -0.000181
      2.06517     14.74363      5.12937        -0.003016     -0.001736     -0.002113
      2.10161     14.65180     14.19451        -0.005491     -0.001935     -0.000764
     17.08553      4.44247      5.12895         0.003503      0.001610     -0.002163
     17.08479     14.74301      5.13048         0.002787     -0.002181     -0.002271
      2.10222      4.53415     14.19530        -0.004909      0.002340      0.000143
     17.04940     14.65183     14.19487         0.006219     -0.002183     -0.000464
      2.06620      4.44404      5.13087        -0.003035      0.001725     -0.002072
     14.10849      7.66729     14.26355        -0.003810     -0.001114      0.005414
      5.13256     11.72898      5.19479        -0.003065      0.000859     -0.003141
     14.06662      4.61389     17.29142         0.004479     -0.000580      0.002692
      5.11792     14.71423      2.10535        -0.002474     -0.002681     -0.001268
      5.04375     11.52017     14.26319         0.004329      0.000757      0.005029
     14.01794      7.45693      5.19520         0.003243     -0.001488     -0.003305
     14.06586     14.57130     17.29210         0.004231     -0.000549      0.002731
      5.11734      4.47179      2.10497        -0.002432      0.003156     -0.000401
     14.01736     11.72834      5.19268         0.002407      0.000415     -0.003608
      5.04510      7.66537     14.26103         0.004705      0.000003      0.004608
      5.08530     14.57264     17.29202        -0.004488     -0.000002      0.003048
     14.03288      4.47258      2.10488         0.002302      0.002441     -0.002302
     14.10731     11.51991     14.26204        -0.004067     -0.000010      0.004470
      5.13300      7.45932      5.19197        -0.002144      0.000409     -0.003250
     14.03349     14.71498      2.10479         0.002597     -0.002658     -0.001685
      5.08594      4.61519     17.29233        -0.004220      0.000429      0.002569
     12.01482      8.37663     14.94670        -0.004730     -0.000821     -0.002479
      6.87816     10.67022      4.12591        -0.000942     -0.003383     -0.000315
      7.13680     10.80983     14.94693         0.004868      0.000977     -0.002231
     12.27301      8.51658      4.12557         0.001549      0.004029     -0.000017
     12.01396     10.81004     14.94624        -0.004835      0.000370     -0.002809
      6.87401      8.52164      4.11680        -0.001890      0.004119     -0.000948
      7.13763      8.37663     14.94624         0.005040     -0.000435     -0.002519
     12.27714     10.66502      4.11641         0.001994     -0.004081     -0.001593
     18.09502      5.55442     12.44354         0.000148      0.004857      0.005500
      1.16337     13.85951      7.05002        -0.001032     -0.003116     -0.001336
     15.05462      2.73712     18.24840         0.001753      0.000739      0.003236
      4.26276     16.55986      1.16735        -0.003816      0.000404      0.000230
     17.98445      5.32334      7.05249         0.000882      0.002164     -0.000865
      1.05983     13.63698     12.44114        -0.000126     -0.004039      0.004964
     14.89830     16.55417      1.15993         0.006151     -0.001023     -0.001143
      4.10650      2.73314     18.24334        -0.000303     -0.000187      0.002409
     18.08003     13.65478     12.43299        -0.001941     -0.000908      0.003867
      1.15052      5.34568      7.03996        -0.001767      0.007119     -0.002417
      4.09798     16.45009     18.24852        -0.002028     -0.001117      0.003390
     14.88735      2.62622      1.16725         0.003622     -0.000104      0.000102
     17.99633     13.84603      7.04351         0.002476     -0.006455     -0.002049
      1.07531      5.52603     12.42948         0.002269     -0.000029      0.004015
     15.04485     16.45354     18.24263         0.000702     -0.000034      0.001863
      4.25305      2.63220      1.16072        -0.005917      0.000882     -0.001253
     18.01305      2.72286     15.10942         0.000742     -0.002101     -0.002850
      1.05081     16.50496      4.04489        -0.001176      0.001773     -0.000019
      1.13846     16.46348     15.11057         0.000017      0.002263     -0.001542
     18.10036      2.68204      4.04357         0.001279     -0.001173     -0.000321
     18.09229     16.51151      4.05753        -0.000391      0.002841      0.001686
      1.13372      2.72673     15.11795        -0.000443     -0.002136     -0.000088
     18.01812     16.45947     15.11774         0.001089      0.001868     -0.000561
      1.05837      2.67571      4.05752         0.000216     -0.002706      0.002553
     14.92161      8.47020     12.28249        -0.001026     -0.000840      0.000855
      4.07401     10.67899      6.89958        -0.002028     -0.003265     -0.002196
     12.48498      5.91196     18.47419        -0.005345     -0.002742     -0.004363
      6.99483     13.85930      1.22242         0.001437     -0.003237      0.002987
     15.07936      8.50861      6.89761         0.001766      0.003324     -0.002559
      4.22761     10.71497     12.28439         0.001600      0.000436      0.001559
     12.48488     13.27306     18.47492        -0.005994      0.001938     -0.004997
      6.99793      5.32211      1.22504         0.002373      0.002876      0.003270
     15.06170     10.68713      6.90551        -0.000818     -0.001862     -0.000410
      4.20691      8.48790     12.29490        -0.002554      0.002068      0.003365
      6.66722     13.27496     18.47418         0.005895      0.002469     -0.004474
     12.15554      5.32713      1.22252        -0.001330      0.003684      0.002948
     14.94097     10.70104     12.29233         0.002704     -0.002250      0.002894
      4.09332      8.49733      6.90836         0.001784      0.001328     -0.000427
      6.66747      5.91257     18.47427         0.005644     -0.002197     -0.004201
     12.15237     13.86533      1.22553        -0.001793     -0.003118      0.003741
     13.94373      6.20851     15.84192        -0.000408      0.001384      0.006725
      5.26954     13.15603      3.58434        -0.004102     -0.003167     -0.001755
      5.20829     12.97839     15.84208         0.000937      0.000859      0.007265
     13.88117      6.03041      3.58421         0.003896      0.003306     -0.002217
     13.94308     12.97749     15.84176         0.003620      0.000673      0.007395
      5.26958      6.03111      3.58283        -0.003997      0.001657     -0.000831
     13.88117     13.15598      3.58294         0.002880     -0.003129     -0.001774
      5.20895      6.20852     15.84146        -0.002931     -0.002888      0.008071
     15.64169      6.16181     14.07810         0.000730      0.007052     -0.000986
      3.52778     13.16722      5.30407         0.000852     -0.007993      0.001572
     15.64239      4.43920     15.82342        -0.001564     -0.001036      0.004485
      3.53387     14.87920      3.55470        -0.001997     -0.000266     -0.005236
      3.51047     13.02564     14.07816        -0.000910     -0.008176      0.001911
     15.62280      6.01870      5.30407         0.001236      0.008814      0.000020
     15.61684     14.87912      3.55496         0.001585      0.002141     -0.005375
      3.51074      4.43873     15.82392         0.000283      0.002201      0.001338
     15.64089     13.02520     14.07791        -0.002330     -0.005321      0.000548
      3.52868      6.02072      5.30358        -0.001422      0.005613     -0.002714
      3.50968     14.74775     15.82392         0.001757      0.000994      0.003740
     15.61677      4.30717      3.55428         0.004553     -0.001539     -0.006736
     15.62202     13.16666      5.30374         0.004233     -0.004529     -0.001857
      3.51111      6.16040     14.07762        -0.001272      0.005731     -0.000507
     15.64115     14.74738     15.82372         0.000396      0.000317      0.001680
      3.53397      4.30788      3.55515        -0.001902     -0.000678     -0.006499
     16.18392      5.00519     14.65857         0.002196      0.001867      0.004948
      2.96846     14.30629      4.70402        -0.005064      0.001894     -0.002610
      2.96818     14.18204     14.65895        -0.001466     -0.001926      0.005931
     16.18217      4.87980      4.70373         0.007198     -0.000610     -0.002118
     16.18171     14.30588      4.70443         0.003642     -0.003681     -0.002630
      2.96911      5.00405     14.65899         0.001302      0.000205      0.005551
     16.18277     14.18182     14.65888        -0.000734     -0.000586      0.006198
      2.96908      4.88130      4.70454        -0.002337      0.001279     -0.004322
     14.52496      6.75323     14.68609         0.000836      0.002421      0.003038
      4.68486     12.61089      4.73666         0.002115     -0.004673     -0.000216
     14.51482      5.04988     16.39812         0.002479      0.000146      0.002936
      4.68358     14.29200      3.01081        -0.003766     -0.002289     -0.003784
      4.62717     12.43404     14.68601        -0.000248      0.000255      0.005169
     14.46573      6.57521      4.73676         0.001042      0.006013     -0.002107
     14.51392     14.13605     16.39837         0.003028     -0.005344      0.004420
      4.68336      4.89474      3.01030         0.000604      0.000012     -0.005122
     14.46525     12.61053      4.73536         0.000209     -0.003707     -0.001532
      4.62796      6.75225     14.68491         0.000306      0.000449      0.005247
      4.63720     14.13690     16.39854        -0.004835     -0.000819      0.004471
     14.46716      4.89457      3.01046         0.000893      0.001845     -0.000911
     14.52417     12.43337     14.68546         0.001999      0.000810      0.005872
      4.68539      6.57681      4.73504        -0.000307      0.001883     -0.002701
     14.46745     14.29220      3.01017         0.002275      0.000170     -0.000630
      4.63798      5.05017     16.39841        -0.001413      0.002907      0.005094
     12.76794      6.84311     16.44306         0.000362      0.003431     -0.001536
      6.43814     12.53977      2.96049         0.000812     -0.003170     -0.003312
      6.38402     12.34364     16.44316        -0.002912     -0.001575      0.000994
     12.71261      6.64681      2.96038        -0.001806      0.000318     -0.001211
     12.76745     12.34282     16.44309         0.002458     -0.003717      0.001817
      6.43791      6.64704      2.95805         0.001079      0.002122     -0.001631
      6.38453      6.84333     16.44275        -0.001431      0.000927      0.003311
     12.71282     12.54003      2.95817        -0.003938     -0.002092     -0.003969
     16.23943      6.74715     12.87761         0.000942      0.000807      0.003811
      2.90481     12.55280      6.47743        -0.004028     -0.001406     -0.000196
     16.25089      3.24140     16.41178         0.004197     -0.001866     -0.000888
      2.92822     16.03970      2.90463        -0.001243     -0.003038     -0.001507
     16.24585      6.63277      6.47756         0.005099      0.000381      0.000940
      2.91258     12.44072     12.87758        -0.002254     -0.003807      0.000439
     16.22324     16.03982      2.90606         0.000838      0.001165     -0.001404
      2.90253      3.24122     16.41294        -0.003355      0.000008     -0.000048
     16.24018     12.44139     12.87749         0.003498     -0.001510     -0.000423
      2.90686      6.63650      6.47683        -0.006235      0.003102      0.003029
      2.90116     15.94544     16.41241        -0.002373      0.000380      0.000195
     16.22242      3.14678      2.90401         0.000188      0.001659     -0.002834
     16.24401     12.55120      6.47708         0.004963     -0.002566      0.000702
      2.91151      6.74387     12.87718        -0.002353      0.000166      0.001264
     16.24917     15.94513     16.41253         0.002492      0.002638      0.001023
      2.92771      3.14702      2.90640        -0.001980     -0.000016     -0.000295
     11.95757      7.86069     15.89878        -0.007042      0.000310     -0.003104
      7.09752     11.35205      3.31047         0.001473     -0.001323      0.000213
      7.19419     11.32586     15.89896         0.004565      0.002215     -0.003762
     12.05342      7.83466      3.31028        -0.001119      0.003674     -0.002993
     11.95693     11.32555     15.89856        -0.006960      0.001751     -0.003645
      7.09547      7.83689      3.30442         0.000884      0.003451     -0.001870
      7.19482      7.86089     15.89843         0.004908      0.000214     -0.005401
     12.05547     11.34998      3.30425        -0.000255     -0.004380     -0.000503
     17.40856      6.35964     12.20208         0.000605      0.004433      0.003968
      1.78413     12.98242      7.20874        -0.001779     -0.002229      0.000396
     15.86901      2.52946     17.56101         0.006614     -0.003447     -0.001929
      3.37687     16.73788      1.77003         0.000520     -0.000605      0.000929
     17.36526      6.20176      7.20996         0.000486      0.000182      0.001883
      1.74465     12.82999     12.20098        -0.000475     -0.003179      0.002878
     15.78015     16.73521      1.76756         0.001587     -0.002563      0.001102
      3.28857      2.52748     17.55955        -0.003841     -0.002627     -0.001931
     17.40262     12.84026     12.19707        -0.003750     -0.002545      0.001793
      1.77952      6.21602      7.20345        -0.001731      0.001087     -0.004076
      3.28328     16.65753     17.56143        -0.005917      0.003507      0.002344
     15.77348      2.44841      1.76963         0.002689      0.004091      0.001458
     17.36953     12.97379      7.20531         0.004374     -0.000468     -0.002653
      1.75068      6.34275     12.19531         0.004243      0.003061      0.004184
     15.86290     16.65910     17.55895         0.001803      0.001495     -0.002762
      3.37103      2.45138      1.76817        -0.000582      0.003106     -0.000937
     17.37501      2.52244     15.96489        -0.002353     -0.003603      0.003230
      1.74396     16.71407      3.23659        -0.004514      0.003744      0.000680
      1.77677     16.66414     15.96581        -0.000593      0.001133      0.000959
     17.40694      2.47269      3.23558         0.003792     -0.001023     -0.002421
     17.40384     16.71738      3.24435         0.001949      0.003751     -0.000366
      1.77546      2.52428     15.97021        -0.002194     -0.002989      0.003028
     17.37627     16.66206     15.96985         0.001940      0.003423      0.001395
      1.74699      2.46960      3.24457         0.000446     -0.002271     -0.000663
     15.79614      7.84675     12.12363        -0.002150     -0.000710      0.001172
      3.26662     11.36524      7.13531        -0.004986     -0.002559     -0.001884
     12.16618      6.58730     17.68731        -0.007016      0.005928     -0.000556
      7.15018     12.97036      1.82726        -0.000376     -0.000151      0.001937
     15.88557      7.82135      7.13436         0.002606      0.000137      0.000466
      3.35425     11.33979     12.12460         0.001709     -0.000110      0.003388
     12.16594     12.59817     17.68766        -0.006627     -0.002346      0.001656
      7.15167      6.21322      1.82714         0.001756     -0.001248     -0.001394
     15.87498     11.36758      7.13780         0.001420      0.000414      0.002961
      3.34194      7.85297     12.12965         0.003515      0.001308      0.003467
      6.98587     12.59947     17.68736         0.007221     -0.005604      0.000051
     12.00042      6.21620      1.82725        -0.001523     -0.001457      0.001946
     15.80760     11.33410     12.12844        -0.002120     -0.003030      0.004377
      3.27819      7.81856      7.13912        -0.002609     -0.000208      0.001671
      6.98621      6.58778     17.68722         0.003946      0.006683     -0.001030
     11.99887     12.97403      1.82741        -0.000728      0.002169      0.000965
     10.96826      8.15545     16.75431        -0.009570     -0.000535     -0.011066
      8.11709     11.10347      2.46224         0.003696     -0.004769      0.001930
      8.18347     11.03101     16.75448         0.009260      0.003225     -0.006308
     11.03384      8.08332      2.46208        -0.000622      0.000903      0.000308
     10.96779     11.03057     16.75417        -0.010542      0.001974     -0.007540
      8.11578      8.08366      2.45634         0.001813     -0.000526      0.001210
      8.18396      8.15586     16.75404         0.008502     -0.002010     -0.003505
     11.03513     11.10326      2.45618         0.002145     -0.003727     -0.002189
     17.63319      7.15277     11.13460         0.002866      0.000942      0.000770
      1.51645     12.13230      8.22012        -0.000511      0.001116     -0.000273
     16.68239      1.47184     17.76601         0.001943      0.001265      0.003986
      2.53695     17.74534      1.46518        -0.000603     -0.001008      0.003410
     17.63372      7.05215      8.22090        -0.001928     -0.000707     -0.003076
      1.51911     12.03652     11.13400        -0.001443     -0.001108      0.001451
     16.61993     17.74408      1.46609         0.007792     -0.002642     -0.002084
      2.47485      1.47083     17.76689        -0.004725     -0.004450      0.001923
     17.63316     12.04652     11.13181        -0.000345      0.006178      0.005572
      1.51666      7.06634      8.21633         0.002124      0.003140     -0.001726
      2.46977     17.71501     17.76661        -0.000376     -0.002204      0.005464
     16.61350      1.44112      1.46455         0.002366     -0.001894     -0.003601
     17.63353     12.12315      8.21757        -0.000487     -0.000874     -0.004292
      1.51902      7.13701     11.13076        -0.003446     -0.005614     -0.002305
     16.67651     17.71583     17.76622         0.004322      0.001344      0.002066
      2.53127      1.44250      1.46670        -0.007799     -0.003574      0.001817
     17.62542      1.46779     16.76704        -0.001054      0.001324     -0.002166
      1.51535     17.73190      2.38100        -0.003296      0.001606     -0.001417
      1.52640     17.71878     16.76796        -0.004599      0.002539     -0.002039
     17.63547      1.45486      2.37994         0.001951      0.000580      0.005091
     17.63545     17.73419      2.38872         0.001508     -0.001550      0.004650
      1.52709      1.46898     16.77238        -0.001999      0.002064      0.004272
     17.62446     17.71752     16.77188         0.003585     -0.000919     -0.001208
      1.51553      1.45264      2.38909        -0.005033     -0.003311      0.000781
     16.62330      8.08226     11.08639        -0.003934      0.001024      0.000070
      2.44263     11.11995      8.17436        -0.001563      0.001836      0.002945
     11.07320      7.36916     17.86116        -0.006004      0.002370     -0.001864
      8.14594     12.11361      1.53474        -0.000889     -0.000530      0.004469
     16.70929      8.06609      8.17378         0.001205      0.001263      0.001663
      2.52721     11.10497     11.08708         0.002726     -0.000627     -0.000778
     11.07290     11.81635     17.86135        -0.009471      0.002030     -0.002913
      8.14678      7.06999      1.53279         0.001082      0.002811      0.007006
     16.69926     11.11811      8.17528        -0.003802     -0.004528     -0.000842
      2.51507      8.08173     11.09016        -0.004804     -0.002273     -0.004065
      8.07872     11.81744     17.86125         0.010381      0.000979     -0.002841
     11.00477      7.07307      1.53470        -0.001908      0.002788      0.001115
     16.63471     11.10446     11.08939         0.000119     -0.000603     -0.000349
      2.45357      8.06897      8.17601         0.000720     -0.001942      0.003580
      8.07910      7.36978     17.86104         0.006108     -0.000828     -0.003328
     11.00389     12.11717      1.53291         0.002758      0.002088      0.003966
      9.57582      9.59351     14.60933        -0.001953      0.001591     -0.022722
 -----------------------------------------------------------------------------------
    total drift:                               -0.033917      0.014910      0.010903


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1790.54499576 eV

  energy  without entropy=    -1790.54321233  energy(sigma->0) =    -1790.54410405
 


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


    POTLOK:  cpu time    0.9025: real time    0.9045


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


 stress matrix after NEB project (eV)
     -0.74057      0.00480     -0.00192
      0.00480     -0.31200      0.00139
     -0.00192      0.00139      0.78491
  FORCES: max atom, RMS     0.029924    0.005844
  FORCE total and by dimension    0.092949    0.029539
  Stress total and by dimension    1.123357    0.784912
 writing wavefunctions
     LOOP+:  cpu time  158.4972: real time  159.4627
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.158   0.156   0.054   0.369
  2        0.158   0.156   0.054   0.369
  3        0.159   0.158   0.055   0.372
  4        0.158   0.156   0.054   0.368
  5        0.158   0.156   0.054   0.368
  6        0.156   0.156   0.054   0.366
  7        0.156   0.156   0.054   0.366
  8        0.155   0.151   0.052   0.357
  9        0.159   0.158   0.055   0.372
 10        0.157   0.156   0.054   0.367
 11        0.157   0.156   0.054   0.367
 12        0.410   0.496   8.979   9.885
 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   0.045   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   0.045   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   0.045   0.000   0.697
 30        0.650   0.046   0.000   0.696
 31        0.650   0.045   0.000   0.696
 32        0.652   0.046   0.000   0.698
 33        0.650   0.046   0.000   0.696
 34        0.651   0.045   0.000   0.697
 35        0.652   0.046   0.000   0.698
 36        0.650   0.045   0.000   0.696
 37        0.642   0.048   0.000   0.690
 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        0.642   0.048   0.000   0.690
 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        0.647   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        0.647   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   0.694
 53        0.649   0.047   0.000   0.696
 54        0.647   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        0.647   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.648   0.047   0.000   0.694
 60        0.648   0.047   0.000   0.695
 61        0.648   0.047   0.000   0.695
 62        0.649   0.047   0.000   0.696
 63        0.648   0.047   0.000   0.695
 64        0.649   0.047   0.000   0.696
 65        0.649   0.047   0.000   0.696
 66        0.648   0.047   0.000   0.695
 67        0.648   0.047   0.000   0.695
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.694
 70        0.648   0.047   0.000   0.695
 71        0.646   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        0.648   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        0.648   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        0.859   1.765   0.000   2.624
 86        0.861   1.773   0.000   2.633
 87        0.859   1.765   0.000   2.624
 88        0.861   1.773   0.000   2.633
 89        0.859   1.765   0.000   2.624
 90        0.861   1.773   0.000   2.633
 91        0.861   1.773   0.000   2.633
 92        0.859   1.765   0.000   2.624
 93        0.860   1.770   0.000   2.630
 94        0.860   1.768   0.000   2.628
 95        0.859   1.765   0.000   2.624
 96        0.861   1.772   0.000   2.632
 97        0.860   1.770   0.000   2.630
 98        0.860   1.768   0.000   2.628
 99        0.861   1.772   0.000   2.632
100        0.859   1.766   0.000   2.624
101        0.860   1.770   0.000   2.630
102        0.860   1.768   0.000   2.628
103        0.859   1.766   0.000   2.624
104        0.861   1.772   0.000   2.632
105        0.860   1.768   0.000   2.628
106        0.860   1.770   0.000   2.630
107        0.859   1.766   0.000   2.624
108        0.861   1.772   0.000   2.632
109        0.865   1.777   0.000   2.643
110        0.864   1.778   0.000   2.642
111        0.865   1.777   0.000   2.643
112        0.864   1.778   0.000   2.642
113        0.864   1.778   0.000   2.642
114        0.865   1.777   0.000   2.643
115        0.865   1.777   0.000   2.643
116        0.864   1.778   0.000   2.642
117        0.865   1.778   0.000   2.644
118        0.864   1.779   0.000   2.643
119        0.864   1.773   0.000   2.637
120        0.866   1.782   0.000   2.648
121        0.865   1.778   0.000   2.644
122        0.864   1.779   0.000   2.643
123        0.864   1.773   0.000   2.637
124        0.866   1.782   0.000   2.648
125        0.865   1.779   0.000   2.643
126        0.865   1.778   0.000   2.643
127        0.864   1.773   0.000   2.637
128        0.866   1.782   0.000   2.648
129        0.865   1.778   0.000   2.643
130        0.865   1.779   0.000   2.643
131        0.866   1.782   0.000   2.648
132        0.864   1.773   0.000   2.637
133        0.859   1.791   0.000   2.650
134        0.861   1.799   0.000   2.660
135        0.859   1.791   0.000   2.650
136        0.861   1.799   0.000   2.660
137        0.859   1.791   0.000   2.650
138        0.861   1.799   0.000   2.660
139        0.859   1.791   0.000   2.650
140        0.861   1.799   0.000   2.660
141        0.860   1.797   0.000   2.657
142        0.860   1.796   0.000   2.656
143        0.859   1.793   0.000   2.653
144        0.861   1.799   0.000   2.660
145        0.860   1.796   0.000   2.656
146        0.860   1.797   0.000   2.657
147        0.861   1.799   0.000   2.660
148        0.859   1.794   0.000   2.653
149        0.860   1.797   0.000   2.657
150        0.860   1.796   0.000   2.656
151        0.859   1.794   0.000   2.653
152        0.861   1.799   0.000   2.660
153        0.860   1.796   0.000   2.656
154        0.860   1.797   0.000   2.657
155        0.859   1.794   0.000   2.653
156        0.861   1.799   0.000   2.660
157        0.868   1.773   0.000   2.641
158        0.867   1.773   0.000   2.640
159        0.868   1.773   0.000   2.641
160        0.867   1.773   0.000   2.640
161        0.868   1.773   0.000   2.641
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        0.867   1.772   0.000   2.639
166        0.867   1.771   0.000   2.638
167        0.867   1.770   0.000   2.637
168        0.867   1.773   0.000   2.640
169        0.867   1.771   0.000   2.638
170        0.867   1.772   0.000   2.639
171        0.867   1.773   0.000   2.640
172        0.867   1.771   0.000   2.638
173        0.867   1.772   0.000   2.640
174        0.867   1.771   0.000   2.638
175        0.867   1.770   0.000   2.637
176        0.867   1.773   0.000   2.640
177        0.867   1.771   0.000   2.638
178        0.867   1.772   0.000   2.640
179        0.867   1.771   0.000   2.638
180        0.867   1.773   0.000   2.640
181        0.867   1.770   0.000   2.637
182        0.867   1.774   0.000   2.641
183        0.867   1.770   0.000   2.637
184        0.867   1.774   0.000   2.641
185        0.867   1.774   0.000   2.641
186        0.867   1.770   0.000   2.637
187        0.867   1.770   0.000   2.637
188        0.867   1.774   0.000   2.641
189        0.867   1.772   0.000   2.640
190        0.867   1.772   0.000   2.639
191        0.866   1.766   0.000   2.632
192        0.867   1.774   0.000   2.641
193        0.867   1.772   0.000   2.639
194        0.867   1.772   0.000   2.640
195        0.866   1.766   0.000   2.632
196        0.867   1.774   0.000   2.641
197        0.867   1.772   0.000   2.640
198        0.867   1.772   0.000   2.639
199        0.866   1.766   0.000   2.632
200        0.867   1.774   0.000   2.641
201        0.867   1.772   0.000   2.639
202        0.867   1.772   0.000   2.640
203        0.866   1.765   0.000   2.632
204        0.867   1.774   0.000   2.641
205        1.239   2.613   0.000   3.852
206        1.243   2.620   0.000   3.864
207        1.239   2.613   0.000   3.852
208        1.243   2.620   0.000   3.864
209        1.239   2.613   0.000   3.852
210        1.243   2.620   0.000   3.863
211        1.239   2.613   0.000   3.852
212        1.243   2.620   0.000   3.863
213        1.243   2.617   0.000   3.861
214        1.244   2.619   0.000   3.863
215        1.243   2.617   0.000   3.860
216        1.244   2.620   0.000   3.865
217        1.244   2.619   0.000   3.863
218        1.243   2.617   0.000   3.861
219        1.244   2.620   0.000   3.864
220        1.243   2.617   0.000   3.860
221        1.244   2.618   0.000   3.862
222        1.244   2.618   0.000   3.862
223        1.243   2.617   0.000   3.860
224        1.244   2.620   0.000   3.865
225        1.244   2.618   0.000   3.862
226        1.244   2.618   0.000   3.862
227        1.243   2.617   0.000   3.860
228        1.244   2.620   0.000   3.864
229        1.243   2.615   0.000   3.859
230        1.243   2.620   0.000   3.863
231        1.243   2.615   0.000   3.859
232        1.243   2.620   0.000   3.863
233        1.243   2.620   0.000   3.864
234        1.243   2.615   0.000   3.858
235        1.243   2.615   0.000   3.858
236        1.243   2.620   0.000   3.864
237        1.244   2.619   0.000   3.863
238        1.243   2.618   0.000   3.861
239        1.243   2.621   0.000   3.864
240        1.245   2.621   0.000   3.866
241        1.243   2.618   0.000   3.861
242        1.244   2.619   0.000   3.863
243        1.243   2.621   0.000   3.864
244        1.245   2.621   0.000   3.866
245        1.243   2.618   0.000   3.862
246        1.244   2.618   0.000   3.862
247        1.243   2.621   0.000   3.864
248        1.245   2.621   0.000   3.866
249        1.244   2.618   0.000   3.862
250        1.244   2.618   0.000   3.862
251        1.243   2.621   0.000   3.864
252        1.245   2.621   0.000   3.866
253        1.599   3.132   0.000   4.731
------------------------------------------------
tot      213.775 347.640   9.573 570.988
 


 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   0.019   0.775   0.783
 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   0.000
 38       -0.000   0.000   0.000  -0.000
 39        0.001  -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        0.001  -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        0.000   0.002   0.000   0.002
 86       -0.000   0.000   0.000   0.000
 87        0.000   0.002   0.000   0.002
 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   0.000   0.000   0.000
 92        0.000   0.002   0.000   0.002
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95       -0.000  -0.001   0.000  -0.001
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.000   0.000   0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.001   0.000  -0.001
101       -0.000  -0.000   0.000  -0.000
102       -0.000   0.000   0.000   0.000
103       -0.000  -0.001   0.000  -0.001
104       -0.000  -0.000   0.000  -0.000
105       -0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.001   0.000  -0.001
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.006   0.000   0.006
110        0.000   0.001   0.000   0.001
111        0.000   0.006   0.000   0.006
112        0.000   0.001   0.000   0.001
113        0.000   0.001   0.000   0.001
114        0.000   0.006   0.000   0.006
115        0.000   0.006   0.000   0.006
116        0.000   0.001   0.000   0.001
117        0.000   0.002   0.000   0.002
118        0.000   0.000   0.000   0.000
119        0.000   0.004   0.000   0.004
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   0.000   0.000   0.000
126        0.000   0.002   0.000   0.002
127        0.000   0.004   0.000   0.004
128        0.000   0.001   0.000   0.001
129        0.000   0.002   0.000   0.002
130        0.000   0.000   0.000   0.000
131        0.000   0.001   0.000   0.001
132        0.000   0.004   0.000   0.004
133        0.001   0.008   0.000   0.009
134        0.000   0.000   0.000   0.000
135        0.001   0.008   0.000   0.009
136        0.000   0.000   0.000   0.000
137        0.001   0.008   0.000   0.009
138        0.000   0.000   0.000   0.000
139        0.001   0.008   0.000   0.009
140        0.000   0.000   0.000   0.000
141        0.000   0.001   0.000   0.001
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.001   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   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.001   0.000   0.001
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.001   0.002   0.000   0.003
158        0.000   0.000   0.000   0.000
159        0.001   0.002   0.000   0.003
160        0.000   0.000   0.000   0.000
161        0.001   0.002   0.000   0.003
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        0.000   0.000   0.000   0.000
166        0.000   0.000   0.000   0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000   0.000   0.000   0.000
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171       -0.000   0.000   0.000   0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000   0.000   0.000   0.000
174        0.000   0.000   0.000   0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.000   0.000   0.000   0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000   0.000   0.000   0.000
181       -0.000   0.000   0.000   0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000   0.000   0.000   0.000
187       -0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000   0.000   0.000   0.000
190       -0.000   0.000   0.000   0.000
191        0.002   0.007   0.000   0.009
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   0.009
204        0.000   0.000   0.000   0.000
205        0.025   0.095   0.000   0.119
206        0.000   0.000   0.000   0.000
207        0.025   0.095   0.000   0.119
208        0.000   0.000   0.000   0.000
209        0.025   0.095   0.000   0.120
210        0.000   0.000   0.000   0.000
211        0.025   0.095   0.000   0.120
212        0.000   0.000   0.000   0.000
213        0.000   0.000   0.000   0.000
214        0.000   0.000   0.000   0.000
215        0.000   0.000   0.000   0.000
216        0.000   0.000   0.000   0.000
217        0.000   0.000   0.000   0.000
218        0.000   0.000   0.000   0.000
219        0.000   0.000   0.000   0.000
220        0.000   0.000   0.000   0.000
221        0.000   0.000   0.000   0.000
222        0.000   0.000   0.000   0.000
223        0.000   0.000   0.000   0.000
224        0.000   0.000   0.000   0.000
225        0.000   0.000   0.000   0.000
226        0.000   0.000   0.000   0.000
227        0.000   0.000   0.000   0.000
228        0.000   0.000   0.000   0.000
229       -0.000  -0.000   0.000  -0.000
230        0.000   0.000   0.000   0.000
231       -0.000  -0.000   0.000  -0.000
232        0.000   0.000   0.000   0.000
233        0.000   0.000   0.000   0.000
234       -0.000  -0.000   0.000  -0.000
235       -0.000  -0.000   0.000  -0.000
236        0.000   0.000   0.000   0.000
237        0.000   0.001   0.000   0.001
238        0.000   0.000   0.000   0.000
239        0.004   0.009   0.000   0.012
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        0.004   0.009   0.000   0.012
244       -0.000   0.000   0.000   0.000
245        0.000   0.000   0.000   0.000
246        0.000   0.001   0.000   0.001
247        0.004   0.009   0.000   0.012
248       -0.000   0.000   0.000   0.000
249        0.000   0.001   0.000   0.001
250        0.000   0.000   0.000   0.000
251        0.004   0.009   0.000   0.012
252       -0.000   0.000   0.000   0.000
253        0.013   1.031   0.000   1.044
------------------------------------------------
tot        0.138   1.602   0.776   2.516
 

 total amount of memory used by VASP on root node   196405. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47007. 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):      297.238
                            User time (sec):      292.935
                          System time (sec):        4.303
                         Elapsed time (sec):      300.706
  
                   Maximum memory used (kb):      552120.
                   Average memory used (kb):           0.
  
                          Minor page faults:       113779
                          Major page faults:           10
                 Voluntary context switches:         7183
