 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  19:36:34
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Ni 02Aug2007                  :
 energy of atom  2       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mg Ni  H  C  N  O                       
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Mg Ni  H  C  N  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  1.000  0.137  0.004- 228 2.11 225 2.11 216 2.11 220 2.11   9 3.64
   2  1.000  0.863  0.004- 224 2.11 221 2.11 217 2.11 229 2.11   9 3.64
   3  0.500  0.500  0.867- 207 2.09 209 2.09 213 2.09 211 2.09   6 3.51   7 3.51
   4  0.364  0.000  0.498- 215 2.11 222 2.11 226 2.11 219 2.11
   5  0.636  0.000  0.499- 218 2.11 227 2.11 223 2.11 214 2.11
   6  0.376  0.500  0.001- 253 2.11 241 2.11 248 2.11 244 2.11   3 3.51
   7  0.624  0.500  0.001- 245 2.10 240 2.10 252 2.10 249 2.10   3 3.51
   8  1.000  0.000  0.138- 232 2.13 236 2.13 230 2.13 235 2.13
   9  1.000  0.000  0.873- 234 2.09 237 2.09 231 2.09 233 2.09   2 3.64   1 3.64
  10  0.500  0.136  0.502- 238 2.11 246 2.11 250 2.11 242 2.11
  11  0.500  0.864  0.502- 243 2.11 251 2.11 247 2.11 239 2.11
  12  0.499  0.500  0.143- 210 1.90 208 1.90 212 1.91 206 1.91 254 1.99
  13  0.763  0.111  0.265- 110 1.09
  14  0.231  0.893  0.734- 111 1.09
  15  0.237  0.889  0.265- 112 1.09
  16  0.769  0.107  0.734- 113 1.09
  17  0.231  0.107  0.734- 114 1.09
  18  0.763  0.889  0.265- 115 1.09
  19  0.237  0.111  0.265- 116 1.09
  20  0.769  0.892  0.734- 117 1.09
  21  0.599  0.265  0.263- 118 1.09
  22  0.389  0.732  0.731- 119 1.09
  23  0.757  0.269  0.106- 120 1.09
  24  0.233  0.733  0.890- 121 1.09
  25  0.401  0.734  0.263- 122 1.09
  26  0.611  0.269  0.731- 123 1.09
  27  0.242  0.268  0.106- 124 1.09
  28  0.767  0.733  0.890- 125 1.09
  29  0.389  0.268  0.731- 126 1.09
  30  0.599  0.735  0.263- 127 1.09
  31  0.242  0.732  0.106- 128 1.09
  32  0.767  0.267  0.890- 129 1.09
  33  0.401  0.266  0.263- 130 1.09
  34  0.611  0.731  0.731- 131 1.09
  35  0.233  0.267  0.890- 132 1.09
  36  0.757  0.732  0.106- 133 1.09
  37  0.563  0.378  0.231- 158 1.08
  38  0.444  0.640  0.787- 159 1.09
  39  0.432  0.618  0.232- 160 1.08
  40  0.556  0.361  0.787- 161 1.09
  41  0.434  0.381  0.232- 162 1.08
  42  0.556  0.639  0.788- 163 1.09
  43  0.561  0.624  0.230- 164 1.08
  44  0.444  0.360  0.787- 165 1.09
  45  0.711  0.056  0.356- 166 1.09
  46  0.277  0.939  0.634- 167 1.09
  47  0.856  0.215  0.056- 168 1.09
  48  0.138  0.777  0.939- 169 1.09
  49  0.724  0.061  0.635- 170 1.09
  50  0.289  0.944  0.355- 171 1.09
  51  0.138  0.223  0.940- 172 1.09
  52  0.857  0.784  0.056- 173 1.09
  53  0.288  0.057  0.356- 174 1.09
  54  0.722  0.940  0.635- 175 1.09
  55  0.144  0.785  0.056- 176 1.09
  56  0.862  0.223  0.939- 177 1.09
  57  0.277  0.060  0.635- 178 1.09
  58  0.713  0.944  0.356- 179 1.09
  59  0.143  0.216  0.056- 180 1.09
  60  0.862  0.777  0.940- 181 1.09
  61  0.857  0.061  0.218- 182 1.09
  62  0.138  0.946  0.791- 183 1.09
  63  0.143  0.940  0.218- 184 1.09
  64  0.861  0.054  0.792- 185 1.09
  65  0.138  0.055  0.791- 186 1.09
  66  0.857  0.940  0.217- 187 1.09
  67  0.143  0.060  0.217- 188 1.09
  68  0.862  0.945  0.791- 189 1.09
  69  0.558  0.222  0.365- 190 1.09
  70  0.444  0.787  0.643- 191 1.09
  71  0.682  0.347  0.044- 192 1.08
  72  0.278  0.636  0.937- 193 1.09
  73  0.556  0.213  0.643- 194 1.09
  74  0.442  0.777  0.365- 195 1.09
  75  0.318  0.346  0.043- 196 1.08
  76  0.722  0.637  0.938- 197 1.09
  77  0.443  0.214  0.642- 198 1.09
  78  0.557  0.779  0.365- 199 1.09
  79  0.319  0.655  0.042- 200 1.08
  80  0.722  0.364  0.938- 201 1.09
  81  0.443  0.222  0.365- 202 1.09
  82  0.557  0.786  0.642- 203 1.09
  83  0.684  0.652  0.044- 204 1.08
  84  0.277  0.364  0.937- 205 1.09
  85  0.547  0.504  0.260- 254 0.98
  86  0.674  0.274  0.182- 118 1.40 120 1.41 134 1.47
  87  0.314  0.725  0.814- 121 1.40 119 1.40 135 1.46
  88  0.325  0.725  0.181- 122 1.40 128 1.41 136 1.47
  89  0.686  0.275  0.814- 129 1.40 123 1.40 137 1.46
  90  0.325  0.274  0.181- 130 1.40 124 1.41 138 1.47
  91  0.685  0.725  0.814- 125 1.40 131 1.40 139 1.46
  92  0.314  0.275  0.814- 132 1.40 126 1.40 141 1.46
  93  0.674  0.726  0.181- 127 1.40 133 1.41 140 1.47
  94  0.678  0.185  0.272- 110 1.40 118 1.40 142 1.46
  95  0.314  0.816  0.725- 119 1.40 111 1.40 143 1.46
  96  0.767  0.185  0.181- 110 1.40 120 1.41 144 1.47
  97  0.224  0.816  0.815- 121 1.40 111 1.40 145 1.46
  98  0.322  0.815  0.272- 112 1.40 122 1.40 147 1.46
  99  0.686  0.184  0.725- 113 1.40 123 1.40 146 1.46
 100  0.224  0.184  0.815- 132 1.40 114 1.40 148 1.46
 101  0.767  0.815  0.181- 115 1.40 133 1.41 149 1.47
 102  0.322  0.185  0.272- 116 1.40 130 1.40 150 1.46
 103  0.686  0.815  0.725- 117 1.40 131 1.40 151 1.46
 104  0.233  0.815  0.181- 112 1.40 128 1.41 152 1.47
 105  0.776  0.184  0.816- 129 1.40 113 1.40 153 1.46
 106  0.314  0.184  0.725- 114 1.40 126 1.40 154 1.46
 107  0.678  0.815  0.272- 115 1.40 127 1.40 155 1.46
 108  0.233  0.185  0.181- 116 1.40 124 1.41 156 1.47
 109  0.776  0.815  0.816- 125 1.40 117 1.40 157 1.46
 110  0.738  0.157  0.241-  13 1.09  94 1.40  96 1.40
 111  0.254  0.845  0.756-  14 1.09  97 1.40  95 1.40
 112  0.262  0.844  0.241-  15 1.09  98 1.40 104 1.40
 113  0.746  0.155  0.756-  16 1.09 105 1.40  99 1.40
 114  0.254  0.155  0.756-  17 1.09 100 1.40 106 1.40
 115  0.738  0.844  0.241-  18 1.09 107 1.40 101 1.40
 116  0.262  0.156  0.241-  19 1.09 102 1.40 108 1.40
 117  0.746  0.845  0.756-  20 1.09 109 1.40 103 1.40
 118  0.647  0.244  0.241-  21 1.09  86 1.40  94 1.40
 119  0.343  0.755  0.754-  22 1.09  87 1.40  95 1.40
 120  0.735  0.245  0.152-  23 1.09  86 1.41  96 1.41
 121  0.255  0.756  0.843-  24 1.09  87 1.40  97 1.40
 122  0.353  0.756  0.241-  25 1.09  98 1.40  88 1.40
 123  0.657  0.245  0.755-  26 1.09  89 1.40  99 1.40
 124  0.265  0.244  0.152-  27 1.09  90 1.41 108 1.41
 125  0.745  0.755  0.844-  28 1.09  91 1.40 109 1.40
 126  0.343  0.245  0.755-  29 1.09  92 1.40 106 1.40
 127  0.647  0.757  0.241-  30 1.09  93 1.40 107 1.40
 128  0.265  0.755  0.152-  31 1.09  88 1.41 104 1.41
 129  0.745  0.245  0.844-  32 1.09  89 1.40 105 1.40
 130  0.353  0.244  0.241-  33 1.09 102 1.40  90 1.40
 131  0.657  0.755  0.755-  34 1.09  91 1.40 103 1.40
 132  0.255  0.244  0.843-  35 1.09  92 1.40 100 1.40
 133  0.735  0.756  0.152-  36 1.09  93 1.41 101 1.41
 134  0.640  0.336  0.151- 192 1.40 158 1.41  86 1.47
 135  0.346  0.664  0.847- 159 1.40 193 1.41  87 1.46
 136  0.359  0.664  0.151- 200 1.40 160 1.41  88 1.47
 137  0.653  0.336  0.847- 161 1.40 201 1.41  89 1.46
 138  0.360  0.336  0.151- 196 1.40 162 1.41  90 1.47
 139  0.653  0.664  0.848- 163 1.40 197 1.41  91 1.46
 140  0.640  0.665  0.151- 204 1.40 164 1.41  93 1.47
 141  0.346  0.336  0.847- 165 1.40 205 1.41  92 1.46
 142  0.648  0.153  0.334- 190 1.40 166 1.40  94 1.46
 143  0.345  0.848  0.664- 191 1.40 167 1.41  95 1.46
 144  0.830  0.153  0.151- 168 1.40 182 1.41  96 1.47
 145  0.164  0.847  0.850- 183 1.40 169 1.41  97 1.46
 146  0.655  0.152  0.665- 194 1.40 170 1.41  99 1.46
 147  0.352  0.847  0.334- 195 1.40 171 1.40  98 1.46
 148  0.164  0.153  0.850- 186 1.40 172 1.41 100 1.46
 149  0.830  0.847  0.151- 173 1.40 187 1.41 101 1.47
 150  0.352  0.153  0.334- 202 1.40 174 1.40 102 1.46
 151  0.654  0.848  0.665- 203 1.40 175 1.41 103 1.46
 152  0.170  0.847  0.151- 176 1.40 184 1.41 104 1.47
 153  0.836  0.153  0.850- 185 1.40 177 1.41 105 1.46
 154  0.345  0.152  0.664- 198 1.40 178 1.41 106 1.46
 155  0.648  0.847  0.334- 179 1.40 199 1.40 107 1.46
 156  0.170  0.153  0.151- 180 1.40 188 1.41 108 1.47
 157  0.836  0.847  0.850- 189 1.40 181 1.41 109 1.46
 158  0.588  0.380  0.181-  37 1.08 206 1.34 134 1.41
 159  0.408  0.629  0.829-  38 1.09 207 1.35 135 1.40
 160  0.409  0.619  0.181-  39 1.08 208 1.34 136 1.41
 161  0.592  0.371  0.830-  40 1.09 209 1.35 137 1.40
 162  0.410  0.380  0.181-  41 1.08 210 1.34 138 1.41
 163  0.591  0.629  0.830-  42 1.09 211 1.35 139 1.40
 164  0.587  0.622  0.180-  43 1.08 212 1.34 140 1.41
 165  0.409  0.371  0.829-  44 1.09 213 1.35 141 1.40
 166  0.669  0.092  0.369-  45 1.09 214 1.35 142 1.40
 167  0.323  0.907  0.626-  46 1.09 215 1.35 143 1.41
 168  0.867  0.173  0.091-  47 1.09 216 1.35 144 1.40
 169  0.128  0.823  0.908-  48 1.09 217 1.35 145 1.41
 170  0.677  0.094  0.627-  49 1.09 218 1.35 146 1.41
 171  0.331  0.908  0.368-  50 1.09 219 1.35 147 1.40
 172  0.128  0.176  0.909-  51 1.09 220 1.35 148 1.41
 173  0.867  0.827  0.091-  52 1.09 221 1.35 149 1.40
 174  0.331  0.092  0.368-  53 1.09 222 1.35 150 1.40
 175  0.677  0.907  0.627-  54 1.09 223 1.35 151 1.41
 176  0.133  0.827  0.091-  55 1.09 224 1.35 152 1.40
 177  0.872  0.177  0.909-  56 1.09 225 1.35 153 1.41
 178  0.323  0.093  0.626-  57 1.09 226 1.35 154 1.41
 179  0.670  0.908  0.369-  58 1.09 227 1.35 155 1.40
 180  0.132  0.173  0.091-  59 1.09 228 1.35 156 1.40
 181  0.872  0.823  0.909-  60 1.09 229 1.35 157 1.41
 182  0.868  0.094  0.174-  61 1.09 230 1.35 144 1.41
 183  0.128  0.909  0.833-  62 1.09 231 1.35 145 1.40
 184  0.132  0.906  0.174-  63 1.09 232 1.35 152 1.41
 185  0.872  0.091  0.833-  64 1.09 233 1.35 153 1.40
 186  0.128  0.091  0.833-  65 1.09 234 1.35 148 1.40
 187  0.868  0.906  0.173-  66 1.09 235 1.35 149 1.41
 188  0.132  0.094  0.173-  67 1.09 236 1.35 156 1.41
 189  0.872  0.909  0.833-  68 1.09 237 1.35 157 1.40
 190  0.591  0.176  0.373-  69 1.09 238 1.35 142 1.40
 191  0.407  0.829  0.630-  70 1.09 239 1.35 143 1.40
 192  0.649  0.365  0.086-  71 1.08 240 1.36 134 1.40
 193  0.324  0.628  0.906-  72 1.09 241 1.35 135 1.41
 194  0.593  0.171  0.631-  73 1.09 242 1.35 146 1.40
 195  0.409  0.823  0.373-  74 1.09 243 1.35 147 1.40
 196  0.351  0.365  0.085-  75 1.08 244 1.36 138 1.40
 197  0.676  0.628  0.907-  76 1.09 245 1.35 139 1.41
 198  0.407  0.171  0.630-  77 1.09 246 1.35 154 1.40
 199  0.591  0.824  0.373-  78 1.09 247 1.35 155 1.40
 200  0.351  0.635  0.085-  79 1.08 248 1.36 136 1.40
 201  0.676  0.373  0.906-  80 1.09 249 1.35 137 1.41
 202  0.409  0.176  0.373-  81 1.09 250 1.35 150 1.40
 203  0.593  0.828  0.630-  82 1.09 251 1.35 151 1.40
 204  0.650  0.634  0.086-  83 1.08 252 1.36 140 1.40
 205  0.324  0.373  0.906-  84 1.09 253 1.35 141 1.41
 206  0.571  0.431  0.136- 158 1.34 240 1.36  12 1.91
 207  0.422  0.576  0.874- 159 1.35 241 1.37   3 2.09
 208  0.427  0.569  0.136- 160 1.34 248 1.36  12 1.90
 209  0.578  0.424  0.874- 161 1.35 249 1.37   3 2.09
 210  0.428  0.431  0.136- 162 1.34 244 1.36  12 1.90
 211  0.578  0.576  0.875- 163 1.35 245 1.37   3 2.09
 212  0.570  0.570  0.136- 164 1.34 252 1.36  12 1.91
 213  0.422  0.424  0.874- 165 1.35 253 1.37   3 2.09
 214  0.628  0.080  0.424- 166 1.35 238 1.37   5 2.11
 215  0.367  0.920  0.574- 167 1.35 239 1.37   4 2.11
 216  0.923  0.130  0.081- 168 1.35 230 1.37   1 2.11
 217  0.076  0.867  0.925- 169 1.35 231 1.37   2 2.11
 218  0.633  0.080  0.574- 170 1.35 242 1.37   5 2.11
 219  0.372  0.920  0.424- 171 1.35 243 1.37   4 2.11
 220  0.076  0.133  0.925- 172 1.35 234 1.37   1 2.11
 221  0.923  0.870  0.081- 173 1.35 235 1.37   2 2.11
 222  0.372  0.080  0.424- 174 1.35 250 1.37   4 2.11
 223  0.633  0.920  0.574- 175 1.35 251 1.37   5 2.11
 224  0.077  0.870  0.081- 176 1.35 232 1.37   2 2.11
 225  0.924  0.133  0.925- 177 1.35 233 1.37   1 2.11
 226  0.367  0.080  0.574- 178 1.35 246 1.37   4 2.11
 227  0.629  0.920  0.424- 179 1.35 247 1.37   5 2.11
 228  0.077  0.130  0.081- 180 1.35 236 1.37   1 2.11
 229  0.924  0.867  0.925- 181 1.35 237 1.37   2 2.11
 230  0.923  0.081  0.132- 182 1.35 216 1.37   8 2.13
 231  0.076  0.921  0.878- 183 1.35 217 1.37   9 2.09
 232  0.077  0.920  0.132- 184 1.35 224 1.37   8 2.13
 233  0.924  0.079  0.878- 185 1.35 225 1.37   9 2.09
 234  0.075  0.079  0.878- 186 1.35 220 1.37   9 2.09
 235  0.923  0.919  0.132- 187 1.35 221 1.37   8 2.13
 236  0.077  0.080  0.132- 188 1.35 228 1.37   8 2.13
 237  0.924  0.921  0.878- 189 1.35 229 1.37   9 2.09
 238  0.579  0.133  0.427- 190 1.35 214 1.37  10 2.11
 239  0.420  0.872  0.576- 191 1.35 215 1.37  11 2.11
 240  0.608  0.423  0.077- 192 1.36 206 1.36   7 2.10
 241  0.369  0.575  0.922- 193 1.35 207 1.37   6 2.11
 242  0.580  0.128  0.577- 194 1.35 218 1.37  10 2.11
 243  0.421  0.867  0.427- 195 1.35 219 1.37  11 2.11
 244  0.392  0.422  0.076- 196 1.36 210 1.36   6 2.11
 245  0.631  0.576  0.923- 197 1.35 211 1.37   7 2.10
 246  0.420  0.129  0.576- 198 1.35 226 1.37  10 2.11
 247  0.579  0.868  0.427- 199 1.35 227 1.37  11 2.11
 248  0.392  0.578  0.076- 200 1.36 208 1.36   6 2.11
 249  0.631  0.425  0.922- 201 1.35 209 1.37   7 2.10
 250  0.421  0.133  0.426- 202 1.35 222 1.37  10 2.11
 251  0.580  0.871  0.577- 203 1.35 223 1.37  11 2.11
 252  0.609  0.577  0.077- 204 1.36 212 1.36   7 2.10
 253  0.369  0.425  0.921- 205 1.35 213 1.37   6 2.11
 254  0.498  0.501  0.246-  85 0.98  12 1.99
 

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 =    254
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18906
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  150
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  300
   support grid    NGXF=   288 NGYF=  288 NGZF=  300
   ions per type =              11   1  73 120  48   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.54, 12.58, 12.82 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.08, 25.17, 25.65 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.49 35.37 36.16*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.833E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  24.30 58.69  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =   2.00 10.00  1.00  4.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     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.               =      27.80       187.64
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.802213  1.515963  8.755979  0.643546
  Thomas-Fermi vector in A             =   1.909848
 
 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 :     7062.46
      direct lattice vectors                 reciprocal lattice vectors
    19.088700000  0.000000000  0.000000000     0.052387014  0.000000366  0.000000183
    -0.000132819 19.024900000  0.000000000     0.000000000  0.052562694 -0.000001101
    -0.000067884  0.000407301 19.447199996     0.000000000  0.000000000  0.051421284

  length of vectors
    19.088700000 19.024900000 19.447200000     0.052387014  0.052562694  0.051421284


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.99996954  0.13730524  0.00387305
   0.99997092  0.86271194  0.00384220
   0.49988503  0.50005554  0.86743593
   0.36358913  0.00001824  0.49845171
   0.63641913  0.00004451  0.49896335
   0.37572996  0.50007358  0.00054764
   0.62377776  0.49994689  0.00110813
   0.99984385  0.00001229  0.13807026
   0.99992243  0.00000863  0.87338589
   0.49996135  0.13619706  0.50205685
   0.49993707  0.86387868  0.50202497
   0.49920404  0.50015304  0.14335277
   0.76295728  0.11076128  0.26457382
   0.23096745  0.89290303  0.73429440
   0.23710133  0.88930361  0.26461033
   0.76891114  0.10744765  0.73443426
   0.23100128  0.10716802  0.73425480
   0.76323092  0.88924999  0.26461753
   0.23698852  0.11076706  0.26462884
   0.76877778  0.89247990  0.73434685
   0.59888380  0.26538235  0.26347598
   0.38906090  0.73172801  0.73095099
   0.75724711  0.26859257  0.10620038
   0.23307390  0.73283788  0.89006592
   0.40069441  0.73405868  0.26297205
   0.61085644  0.26866591  0.73126928
   0.24231995  0.26816366  0.10583889
   0.76704897  0.73262921  0.89031634
   0.38912368  0.26831638  0.73104149
   0.59875872  0.73506840  0.26338959
   0.24209948  0.73168200  0.10600395
   0.76694306  0.26737630  0.89032149
   0.40076240  0.26580444  0.26300547
   0.61072450  0.73124390  0.73149811
   0.23309371  0.26715186  0.89011272
   0.75702454  0.73168094  0.10604663
   0.56327072  0.37793502  0.23084609
   0.44400867  0.63972949  0.78685261
   0.43193344  0.61792837  0.23231416
   0.55607146  0.36076244  0.78716268
   0.43352016  0.38069402  0.23172436
   0.55573551  0.63939674  0.78792165
   0.56124977  0.62431584  0.22958884
   0.44433415  0.36005547  0.78730768
   0.71101917  0.05574932  0.35562240
   0.27653941  0.93935272  0.63441112
   0.85627059  0.21547379  0.05576535
   0.13815802  0.77663995  0.93923495
   0.72350926  0.06103746  0.63463018
   0.28898194  0.94400892  0.35535398
   0.13846115  0.22284571  0.93961496
   0.85650715  0.78411330  0.05600086
   0.28801761  0.05661239  0.35579158
   0.72243044  0.93968385  0.63528117
   0.14353979  0.78469570  0.05583169
   0.86191744  0.22349486  0.93930129
   0.27728452  0.06017175  0.63473251
   0.71250475  0.94350745  0.35639372
   0.14332943  0.21575341  0.05614279
   0.86162950  0.77704678  0.93964118
   0.85725916  0.06073521  0.21793009
   0.13831164  0.94566214  0.79143424
   0.14259953  0.93960816  0.21779536
   0.86149507  0.05445272  0.79151343
   0.13800264  0.05474709  0.79081359
   0.85707301  0.93959608  0.21747141
   0.14267199  0.06011761  0.21745907
   0.86178416  0.94513915  0.79082387
   0.55811838  0.22229400  0.36537702
   0.44351989  0.78684872  0.64275783
   0.68224652  0.34721193  0.04364896
   0.27751801  0.63634281  0.93690866
   0.55635020  0.21336397  0.64288998
   0.44183564  0.77745225  0.36523510
   0.31837154  0.34617331  0.04255420
   0.72238226  0.63662295  0.93782601
   0.44306590  0.21401838  0.64243439
   0.55721543  0.77912480  0.36464735
   0.31879802  0.65451554  0.04230480
   0.72217343  0.36363755  0.93764655
   0.44251071  0.22169690  0.36481499
   0.55690581  0.78550523  0.64230429
   0.68393550  0.65185793  0.04431743
   0.27710331  0.36410381  0.93655796
   0.54673889  0.50367119  0.26019427
   0.67426429  0.27435761  0.18153770
   0.31442904  0.72485104  0.81393568
   0.32498854  0.72542332  0.18134179
   0.68552766  0.27546417  0.81426478
   0.32526200  0.27440755  0.18117261
   0.68548364  0.72453986  0.81440362
   0.31445943  0.27520347  0.81399225
   0.67411237  0.72604724  0.18141738
   0.67803900  0.18484929  0.27194506
   0.31351834  0.81594566  0.72512084
   0.76724538  0.18525859  0.18117518
   0.22424229  0.81579340  0.81544593
   0.32185307  0.81497560  0.27173321
   0.68639476  0.18445114  0.72531984
   0.22428818  0.18422635  0.81546341
   0.76731001  0.81485454  0.18115616
   0.32186021  0.18499069  0.27171315
   0.68629176  0.81544789  0.72534041
   0.23251822  0.81498070  0.18107697
   0.77569556  0.18447917  0.81561973
   0.31357472  0.18411054  0.72515838
   0.67810363  0.81539557  0.27192964
   0.23255941  0.18503626  0.18104766
   0.77568005  0.81549221  0.81557602
   0.73817374  0.15650394  0.24121005
   0.25395777  0.84543688  0.75615718
   0.26173854  0.84354356  0.24112571
   0.74595399  0.15491603  0.75632070
   0.25400378  0.15460801  0.75616181
   0.73832259  0.84359559  0.24122856
   0.26171228  0.15647556  0.24112057
   0.74586659  0.84501742  0.75628625
   0.64659975  0.24364132  0.24122136
   0.34286366  0.75528663  0.75448754
   0.73480137  0.24469658  0.15218335
   0.25503453  0.75553651  0.84340368
   0.35298406  0.75605401  0.24094163
   0.65707533  0.24509788  0.75476572
   0.26484479  0.24445953  0.15187945
   0.74497255  0.75525792  0.84367467
   0.34291302  0.24476095  0.75455695
   0.64650169  0.75674100  0.24112983
   0.26465399  0.75545091  0.15199720
   0.74494700  0.24473014  0.84365101
   0.35310517  0.24381689  0.24086809
   0.65699663  0.75483038  0.75488142
   0.25506869  0.24447837  0.84344790
   0.73471953  0.75555604  0.15210056
   0.63968237  0.33591811  0.15104899
   0.34645081  0.66385290  0.84677434
   0.35912600  0.66368751  0.15077389
   0.65348149  0.33639467  0.84725050
   0.35958158  0.33606635  0.15062477
   0.65343400  0.66370939  0.84757189
   0.63953378  0.66458055  0.15083200
   0.34643649  0.33624067  0.84682011
   0.64817578  0.15320732  0.33397816
   0.34536023  0.84832611  0.66437071
   0.82992559  0.15315027  0.15060420
   0.16377439  0.84712319  0.84960663
   0.65458545  0.15203651  0.66455634
   0.35185346  0.84657181  0.33373545
   0.16379942  0.15285620  0.84955469
   0.82998594  0.84686273  0.15053375
   0.35177163  0.15337553  0.33374882
   0.65440065  0.84780416  0.66457896
   0.16988390  0.84716286  0.15055432
   0.83616003  0.15304858  0.84970330
   0.34545806  0.15179157  0.66439693
   0.64837234  0.84707536  0.33398998
   0.16987068  0.15289903  0.15055175
   0.83615543  0.84697444  0.84958452
   0.58819525  0.37957868  0.18076587
   0.40846364  0.62891118  0.82911730
   0.40923292  0.61887086  0.18119986
   0.59150993  0.37140443  0.82955438
   0.41018575  0.38044859  0.18088517
   0.59134356  0.62875557  0.83017041
   0.58718115  0.62166512  0.18005111
   0.40860748  0.37102756  0.82938624
   0.66893278  0.09179075  0.36851012
   0.32252343  0.90677664  0.62628553
   0.86717111  0.17285152  0.09134683
   0.12819317  0.82319749  0.90843206
   0.67748904  0.09357552  0.62651487
   0.33109670  0.90800267  0.36824684
   0.12835055  0.17649501  0.90856473
   0.86731344  0.82691119  0.09141265
   0.33053834  0.09222703  0.36845356
   0.67680004  0.90668096  0.62684808
   0.13261752  0.82735693  0.09135608
   0.87180453  0.17691604  0.90851074
   0.32299658  0.09309720  0.62645779
   0.66982904  0.90801895  0.36888087
   0.13249719  0.17291616  0.09149081
   0.87166182  0.82341563  0.90859044
   0.86762557  0.09408140  0.17375458
   0.12810025  0.90920008  0.83314822
   0.13216260  0.90620446  0.17368259
   0.87174709  0.09091773  0.83321969
   0.12795731  0.09097082  0.83276616
   0.86758093  0.90607096  0.17346610
   0.13221509  0.09372345  0.17349438
   0.87189160  0.90892361  0.83277233
   0.59095794  0.17641186  0.37330927
   0.40742077  0.82910834  0.63041106
   0.64937394  0.36533728  0.08555525
   0.32393274  0.62754449  0.90574530
   0.59250633  0.17115113  0.63056224
   0.40905115  0.82338924  0.37310153
   0.35064065  0.36477014  0.08470422
   0.67597557  0.62765642  0.90669608
   0.40728785  0.17143077  0.63026503
   0.59065284  0.82449517  0.37295909
   0.35063834  0.63548905  0.08458956
   0.67584440  0.37252815  0.90638755
   0.40931277  0.17610070  0.37289481
   0.59264710  0.82817115  0.63029742
   0.65020510  0.63437154  0.08583035
   0.32369941  0.37272212  0.90560903
   0.57079196  0.43052077  0.13602112
   0.42151199  0.57616409  0.87361677
   0.42733632  0.56893885  0.13588177
   0.57834665  0.42401926  0.87415823
   0.42800120  0.43070369  0.13579178
   0.57829742  0.57621032  0.87490898
   0.57023239  0.57030969  0.13557633
   0.42154236  0.42385054  0.87384816
   0.62796835  0.07991355  0.42384971
   0.36674374  0.92042987  0.57388827
   0.92254699  0.12997530  0.08088979
   0.07550844  0.86713167  0.92491773
   0.63328459  0.07983044  0.57412738
   0.37205262  0.91993847  0.42357666
   0.07557877  0.13257065  0.92486733
   0.92264539  0.86979469  0.08083477
   0.37153025  0.08004128  0.42368670
   0.63262565  0.92018650  0.57435209
   0.07718551  0.87015685  0.08090471
   0.92443595  0.13290599  0.92496709
   0.36721514  0.07968222  0.57398340
   0.62878672  0.92020758  0.42406568
   0.07709916  0.13011722  0.08092579
   0.92436038  0.86743023  0.92486836
   0.92278729  0.08061414  0.13247820
   0.07550446  0.92089590  0.87797472
   0.07693144  0.91956310  0.13244580
   0.92434582  0.07914956  0.87802409
   0.07540063  0.07912171  0.87758032
   0.92277741  0.91940857  0.13218715
   0.07694341  0.08048695  0.13225709
   0.92443812  0.92086910  0.87757312
   0.57920427  0.13292087  0.42677455
   0.41992461  0.87190078  0.57649225
   0.60809491  0.42270228  0.07693498
   0.36882967  0.57541089  0.92151004
   0.58004821  0.12831527  0.57666451
   0.42082353  0.86692105  0.42654881
   0.39173025  0.42236327  0.07617549
   0.63106702  0.57560482  0.92269684
   0.41999331  0.12866114  0.57640020
   0.57923034  0.86792447  0.42656321
   0.39163651  0.57782480  0.07602328
   0.63091091  0.42463899  0.92217749
   0.42083728  0.13256818  0.42641768
   0.57994336  0.87107765  0.57653030
   0.60873354  0.57717352  0.07712678
   0.36861803  0.42479459  0.92148587
   0.49786120  0.50054560  0.24577420
 
 position of ions in cartesian coordinates  (Angst):
  19.08810000  2.61222000  0.07532000
  19.08803000 16.41301000  0.07472000
   9.54203000  9.51386000 16.86920000
   6.94041000  0.00055000  9.69349000
  12.14838000  0.00105000  9.70344000
   7.17213000  9.51385000  0.01065000
  11.90704000  9.51144000  0.02155000
  19.08571000  0.00029000  2.68508000
  19.08716000  0.00052000 16.98491000
   9.54356000  2.59134000  9.76360000
   9.54300000 16.43541000  9.76298000
   9.52908000  9.51542000  2.78781000
  14.56383000  2.10733000  5.14522000
   4.40870000 16.98769000 14.27997000
   4.52582000 16.91902000  5.14593000
  14.67745000  2.04448000 14.28269000
   4.40945000  2.03916000 14.27920000
  14.56895000 16.91800000  5.14607000
   4.52377000  2.10744000  5.14629000
  14.67480000 16.97964000 14.28099000
  11.43186000  5.04898000  5.12387000
   7.42652000 13.92135000 14.21495000
  14.45482000  5.10999000  2.06530000
   4.44892000 13.94253000 17.30929000
   7.64862000 13.96550000  5.11407000
  11.66037000  5.11164000 14.22114000
   4.62553000  5.10183000  2.05827000
  14.64181000 13.93856000 17.31416000
   7.42778000  5.10499000 14.21671000
  11.42941000 13.98471000  5.12219000
   4.62126000 13.92022000  2.06148000
  14.63985000  5.08717000 17.31426000
   7.64998000  5.05701000  5.11472000
  11.65779000 13.91214000 14.22559000
   4.44936000  5.08290000 17.31020000
  14.45051000 13.92020000  2.06231000
  10.75204000  7.19027000  4.48931000
   8.47541000 12.17111000 15.30208000
   8.24495000 11.75612000  4.51786000
  10.61458000  6.86379000 15.30811000
   8.27527000  7.24276000  4.50639000
  10.60813000 12.16478000 15.32287000
  10.71343000 11.87764000  4.46486000
   8.48166000  6.85034000 15.31093000
  13.57240000  1.06077000  6.91586000
   5.27861000 17.87135000 12.33752000
  16.34506000  4.09939000  1.08448000
   2.63709000 14.77588000 18.26549000
  13.81080000  1.16149000 12.34178000
   5.51614000 17.95982000  6.91064000
   2.64295000  4.24000000 18.27288000
  16.34950000 14.91770000  1.08906000
   5.49785000  1.07719000  6.91915000
  13.79009000 17.87765000 12.35444000
   2.73988000 14.92878000  1.08577000
  16.45279000  4.25235000 18.26678000
   5.29295000  1.14502000 12.34377000
  13.60064000 17.95028000  6.93086000
   2.73594000  4.10471000  1.09182000
  16.44722000 14.78362000 18.27339000
  16.36394000  1.15557000  4.23813000
   2.64001000 17.99145000 15.39118000
   2.72190000 17.87604000  4.23551000
  16.44476000  1.03628000 15.39272000
   2.63423000  1.04188000 15.37911000
  16.36027000 17.87581000  4.22921000
   2.72340000  1.14382000  4.22897000
  16.45016000 17.98150000 15.37931000
  10.65370000  4.22927000  7.10556000
   8.46607000 14.96998000 12.49984000
  13.02315000  6.60569000  0.84885000
   5.29731000 12.10674000 18.22025000
  10.61993000  4.05949000 12.50241000
   8.43394000 14.79110000  7.10280000
   6.07725000  6.58593000  0.82756000
  13.78919000 12.11207000 18.23809000
   8.45748000  4.07194000 12.49355000
  10.63639000 14.82292000  7.09137000
   6.08535000 12.45211000  0.82271000
  13.78524000  6.91855000 18.23460000
   8.44690000  4.21791000  7.09463000
  10.63046000 14.94442000 12.49102000
  13.05535000 12.40155000  0.86185000
   5.28943000  6.92742000 18.21343000
  10.43645000  9.58240000  5.06005000
  12.87078000  5.21970000  3.53040000
   6.00189000 13.79055000 15.82877000
   6.20350000 13.80118000  3.52659000
  13.08574000  5.24101000 15.83517000
   6.20878000  5.22065000  3.52330000
  13.08484000 13.78463000 15.83787000
   6.00253000  5.23605000 15.82987000
  12.86782000 13.81305000  3.52806000
  12.94284000  3.51685000  5.28857000
   5.98450000 15.52358000 14.10157000
  14.64568000  3.52460000  3.52335000
   4.28033000 15.52072000 15.85814000
   6.14363000 15.50494000  5.28445000
  13.10231000  3.50946000 14.10544000
   4.28129000  3.50522000 15.85848000
  14.64683000 15.50260000  3.52298000
   6.14385000  3.51954000  5.28406000
  13.10026000 15.51411000 14.10584000
   4.43835000 15.50500000  3.52144000
  14.80694000  3.51003000 15.86152000
   5.98566000  3.50298000 14.10230000
  12.94399000 15.51293000  5.28827000
   4.43922000  3.52037000  3.52087000
  14.80656000 15.51499000 15.86067000
  14.09074000  2.97757000  4.69086000
   4.84756000 16.08466000 14.70514000
   4.99612000 16.04843000  4.68922000
  14.23922000  2.94757000 14.70832000
   4.84853000  2.94171000 14.70523000
  14.09349000 16.04942000  4.69122000
   4.99571000  2.97703000  4.68912000
  14.23746000 16.07668000 14.70765000
  12.34270000  4.63535000  4.69108000
   6.54467000 14.36956000 14.67267000
  14.02636000  4.65539000  2.95954000
   4.86812000 14.37435000 16.40184000
   6.73789000 14.38395000  4.68564000
  12.54263000  4.66327000 14.67808000
   5.05550000  4.65088000  2.95363000
  14.22040000 14.36905000 16.40711000
   6.54568000  4.65686000 14.67402000
  12.34076000 14.39702000  4.68930000
   5.05179000 14.37244000  2.95592000
  14.21998000  4.65631000 16.40665000
   6.74027000  4.63869000  4.68421000
  12.54106000 14.36088000 14.68033000
   4.86884000  4.65152000 16.40270000
  14.02473000 14.37444000  2.95793000
  12.21065000  6.39087000  2.93748000
   6.61315000 12.63008000 16.46739000
   6.85515000 12.62665000  2.93213000
  12.47401000  6.40022000 16.47665000
   6.86389000  6.39369000  2.92923000
  12.47306000 12.62735000 16.48290000
  12.20777000 12.64364000  2.93326000
   6.61292000  6.39729000 16.46828000
  12.37279000  2.91489000  6.49494000
   6.59232000 16.13959000 12.92015000
  15.84217000  2.91373000  2.92883000
   3.12607000 16.11678000 16.52247000
  12.49512000  2.89275000 12.92376000
   6.71629000 16.10608000  6.49022000
   3.12664000  2.90842000 16.52146000
  15.84323000 16.11154000  2.92746000
   6.71482000  2.91809000  6.49048000
  12.49150000 16.12966000 12.92420000
   3.24274000 16.11725000  2.92786000
  15.96113000  2.91208000 16.52435000
   6.59428000  2.88809000 12.92066000
  12.37645000 16.11566000  6.49517000
   3.24258000  2.90895000  2.92781000
  15.96095000 16.11395000 16.52204000
  11.22782000  7.22152000  3.51539000
   7.79690000 11.96531000 16.12401000
   7.81163000 11.77403000  3.52383000
  11.29105000  7.06627000 16.13251000
   7.82985000  7.23807000  3.51771000
  11.28784000 11.96235000 16.14449000
  11.20843000 11.82719000  3.50149000
   7.79968000  7.05910000 16.12924000
  12.76902000  1.74646000  7.16649000
   6.15639000 17.25159000 12.17950000
  16.55314000  3.28852000  1.77644000
   2.44687000 15.66162000 17.66646000
  12.93233000  1.78052000 12.18396000
   6.32006000 17.27481000  7.16137000
   2.44996000  3.35817000 17.66904000
  16.55577000 15.73194000  1.77772000
   6.30951000  1.75476000  7.16539000
  12.91907000 17.24977000 12.19044000
   2.53138000 15.74042000  1.77662000
  16.64153000  3.36618000 17.66799000
   6.16553000  1.77142000 12.18285000
  12.78602000 17.27512000  7.17370000
   2.52917000  3.28975000  1.77924000
  16.63872000 15.66577000 17.66954000
  16.56182000  1.78996000  3.37904000
   2.44509000 17.29778000 16.20240000
   2.52268000 17.24052000  3.37764000
  16.64045000  1.73004000 16.20379000
   2.44247000  1.73105000 16.19497000
  16.56086000 17.23798000  3.37343000
   2.52379000  1.78315000  3.37398000
  16.64310000 17.29252000 16.19509000
  11.28057000  3.35637000  7.25982000
   7.77698000 15.77396000 12.25973000
  12.39565000  6.95054000  1.66381000
   6.18331000 11.93934000 17.61421000
  11.31011000  3.25639000 12.26267000
   7.80812000 15.66505000  7.25578000
   6.69322000  6.93975000  1.64726000
  12.90335000 11.94147000 17.63270000
   7.77453000  3.26171000 12.25689000
  11.27466000 15.68609000  7.25301000
   6.69314000 12.09015000  1.64503000
  12.90088000  7.08768000 17.62670000
   7.81320000  3.35045000  7.25176000
  11.31271000 15.75613000 12.25752000
  12.41148000 12.06889000  1.66916000
   6.17889000  7.09137000 17.61156000
  10.89561000  8.19067000  2.64523000
   8.04598000 10.96182000 16.98940000
   8.15721000 10.82406000  2.64252000
  11.03977000  8.06728000 16.99993000
   8.16992000  8.19415000  2.64077000
  11.03881000 10.96270000 17.01453000
  10.88491000 10.85014000  2.63658000
   8.04658000  8.06407000 16.99390000
  11.98706000  1.52052000  8.24269000
   7.00050000 17.51132000 11.16052000
  17.61020000  2.47280000  1.57308000
   1.44118000 16.49747000 17.98706000
  12.08853000  1.51900000 11.16517000
   7.10185000 17.50191000  8.23738000
   1.44262000  2.52252000 17.98608000
  17.61198000 16.54779000  1.57201000
   7.09199000  1.52295000  8.23952000
  12.07584000 17.50669000 11.16954000
   1.47325000 16.55468000  1.57337000
  17.64620000  2.52890000 17.98802000
   7.00961000  1.51618000 11.16237000
  12.00257000 17.50703000  8.24689000
   1.47170000  2.47550000  1.57378000
  17.64466000 16.50315000 17.98610000
  17.61479000  1.53373000  2.57633000
   1.44110000 17.52031000 17.07415000
   1.46839000 17.49465000  2.57570000
  17.64449000  1.50617000 17.07511000
   1.43923000  1.50564000 17.06648000
  17.61449000 17.49171000  2.57067000
   1.46873000  1.53131000  2.57203000
  17.64614000 17.51980000 17.06634000
  11.05621000  2.52898000  8.29957000
   8.01566000 16.58806000 11.21116000
  11.60768000  8.04190000  1.49617000
   7.04034000 10.94751000 17.92079000
  11.07231000  2.44142000 11.21451000
   8.03283000 16.49326000  8.29518000
   7.47756000  8.03545000  1.48140000
  12.04611000 10.95120000 17.94387000
   8.01707000  2.44800000 11.20937000
  11.05661000 16.51235000  8.29546000
   7.47575000 10.99309000  1.47844000
  12.04315000  8.07909000 17.93377000
   8.03319000  2.52227000  8.29263000
  11.07021000 16.57240000 11.21190000
  11.61985000 10.98070000  1.49990000
   7.03632000  8.08205000 17.92032000
   9.50344000  9.52293000  4.77962000
 


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


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

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

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

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   198749. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      46865. kBytes
   fftplans  :      15529. kBytes
   grid      :      55185. kBytes
   one-center:        404. kBytes
   wavefun   :      50766. kBytes
 
     INWAV:  cpu time    4.5798: real time    4.5926
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 73
  (NGX  =288   NGY  =288   NGZ  =300)
  gives a total of 367993 points

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


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


 Maximum index for augmentation-charges          847 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0171: real time    0.0171


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


    POTLOK:  cpu time    0.4469: real time    0.4483
    SETDIJ:  cpu time    0.0378: real time    0.0379
    TRIAL :  cpu time    7.9403: real time    7.9702
    CORREC:  cpu time    2.4695: real time    2.4760
    CHARGE:  cpu time    0.6347: real time    0.6365
    --------------------------------------------
      LOOP:  cpu time   11.5443: real time   11.5839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1784397E+04  (-0.4243474E-08)
 number of electron     830.9999962 magnetization       1.0000001
 augmentation part       30.2211809 magnetization       0.5353489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.45688026
  Ewald energy   TEWEN  =     46926.26742070
  -Hartree energ DENC   =    -76160.58474835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2359.57647734
  PAW double counting   =     77431.01049410   -77083.41941539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8758.28589868
  atomic energy  EATOM  =     33030.58185711
  ---------------------------------------------------
  free energy    TOTEN  =     -1784.39693292 eV

  energy without entropy =    -1784.39693292  energy(sigma->0) =    -1784.39693292


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




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


    POTLOK:  cpu time    0.4407: real time    0.4417
    SETDIJ:  cpu time    0.0316: real time    0.0317
    TRIAL :  cpu time    7.8616: real time    7.8821
    CORREC:  cpu time    2.4643: real time    2.4708
    CHARGE:  cpu time    0.6450: real time    0.6465
    --------------------------------------------
      LOOP:  cpu time   11.4439: real time   11.4737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4343747E-08  (-0.3339779E-08)
 number of electron     830.9999962 magnetization       1.0000001
 augmentation part       30.2211836 magnetization       0.5353488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.45688026
  Ewald energy   TEWEN  =     46926.26742070
  -Hartree energ DENC   =    -76160.58471087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2359.57647629
  PAW double counting   =     77431.01929579   -77083.42821785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8758.28593434
  atomic energy  EATOM  =     33030.58185711
  ---------------------------------------------------
  free energy    TOTEN  =     -1784.39693292 eV

  energy without entropy =    -1784.39693292  energy(sigma->0) =    -1784.39693292


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


  average scaling for gradient   1.0856


 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.9791  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -43.5153       2 -43.5155       3 -43.4525       4 -43.5097       5 -43.5214
       6 -43.5704       7 -43.5896       8 -43.6522       9 -43.3645      10 -43.4991
      11 -43.5012      12 -94.8821      13 -40.0876      14 -40.0618      15 -40.0556
      16 -40.0727      17 -40.0619      18 -40.0924      19 -40.0546      20 -40.0724
      21 -40.0437      22 -40.0736      23 -40.0740      24 -40.0896      25 -39.9880
      26 -40.0846      27 -40.0311      28 -40.1029      29 -40.0738      30 -40.0541
      31 -40.0312      32 -40.1030      33 -39.9869      34 -40.0837      35 -40.0889
      36 -40.0816      37 -40.5364      38 -40.7508      39 -40.3270      40 -40.7630
      41 -40.3426      42 -40.7621      43 -40.5775      44 -40.7479      45 -40.6946
      46 -40.6713      47 -40.6805      48 -40.7048      49 -40.6825      50 -40.6749
      51 -40.7035      52 -40.6865      53 -40.6778      54 -40.6774      55 -40.6636
      56 -40.7153      57 -40.6681      58 -40.7048      59 -40.6659      60 -40.7149
      61 -40.6935      62 -40.7225      63 -40.6761      64 -40.7286      65 -40.7248
      66 -40.6961      67 -40.6748      68 -40.7313      69 -40.6598      70 -40.6874
      71 -40.6843      72 -40.7329      73 -40.6959      74 -40.6410      75 -40.6161
      76 -40.7563      77 -40.6918      78 -40.6620      79 -40.6128      80 -40.7574
      81 -40.6340      82 -40.6991      83 -40.6975      84 -40.7320      85 -41.3252
      86 -56.9657      87 -56.8976      88 -56.9114      89 -56.9130      90 -56.9131
      91 -56.9122      92 -56.8982      93 -56.9697      94 -56.9261      95 -56.9221
      96 -56.9611      97 -56.8954      98 -56.8895      99 -56.9348     100 -56.8953
     101 -56.9636     102 -56.8876     103 -56.9348     104 -56.9218     105 -56.9067
     106 -56.9221     107 -56.9308     108 -56.9217     109 -56.9061     110 -56.5095
     111 -56.4909     112 -56.4740     113 -56.5018     114 -56.4909     115 -56.5127
     116 -56.4727     117 -56.5011     118 -56.5010     119 -56.4888     120 -56.5470
     121 -56.4552     122 -56.4565     123 -56.5030     124 -56.5024     125 -56.4678
     126 -56.4888     127 -56.5067     128 -56.5015     129 -56.4688     130 -56.4548
     131 -56.5026     132 -56.4554     133 -56.5495     134 -56.8170     135 -56.6907
     136 -56.7326     137 -56.7099     138 -56.7356     139 -56.7084     140 -56.8251
     141 -56.6913     142 -56.6690     143 -56.6690     144 -56.7105     145 -56.6616
     146 -56.6808     147 -56.6472     148 -56.6612     149 -56.7125     150 -56.6450
     151 -56.6804     152 -56.6881     153 -56.6700     154 -56.6692     155 -56.6728
     156 -56.6892     157 -56.6700     158 -57.3499     159 -57.2505     160 -57.2293
     161 -57.2661     162 -57.2369     163 -57.2645     164 -57.3655     165 -57.2504
     166 -57.2183     167 -57.2142     168 -57.2407     169 -57.2245     170 -57.2265
     171 -57.1985     172 -57.2238     173 -57.2448     174 -57.1975     175 -57.2245
     176 -57.2222     177 -57.2323     178 -57.2138     179 -57.2234     180 -57.2226
     181 -57.2324     182 -57.2444     183 -57.2137     184 -57.2261     185 -57.2214
     186 -57.2139     187 -57.2465     188 -57.2268     189 -57.2219     190 -57.2032
     191 -57.2128     192 -57.3432     193 -57.2558     194 -57.2227     195 -57.1852
     196 -57.2724     197 -57.2764     198 -57.2136     199 -57.2064     200 -57.2710
     201 -57.2784     202 -57.1818     203 -57.2231     204 -57.3516     205 -57.2561
     206 -72.7168     207 -71.9530     208 -72.6440     209 -71.9690     210 -72.6483
     211 -71.9679     212 -72.7295     213 -71.9527     214 -71.9159     215 -71.9011
     216 -71.9316     217 -71.9207     218 -71.9128     219 -71.9005     220 -71.9203
     221 -71.9350     222 -71.8984     223 -71.9119     224 -71.9194     225 -71.9270
     226 -71.9009     227 -71.9191     228 -71.9201     229 -71.9275     230 -71.9444
     231 -71.9079     232 -71.9299     233 -71.9144     234 -71.9073     235 -71.9476
     236 -71.9305     237 -71.9142     238 -71.8995     239 -71.9139     240 -72.1673
     241 -71.9549     242 -71.9222     243 -71.8835     244 -72.1032     245 -71.9751
     246 -71.9143     247 -71.9047     248 -72.1011     249 -71.9780     250 -71.8817
     251 -71.9213     252 -72.1745     253 -71.9552     254 -76.8975
 
 
 
 E-fermi :  -2.8277     XC(G=0):  -3.8141     alpha+bet : -2.8811


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0323      1.00000
      2     -23.9152      1.00000
      3     -23.8783      1.00000
      4     -23.7869      1.00000
      5     -23.6510      1.00000
      6     -23.6127      1.00000
      7     -23.6019      1.00000
      8     -23.5698      1.00000
      9     -23.5577      1.00000
     10     -23.5441      1.00000
     11     -23.5373      1.00000
     12     -23.5272      1.00000
     13     -23.5241      1.00000
     14     -23.5122      1.00000
     15     -23.5081      1.00000
     16     -23.4950      1.00000
     17     -23.4933      1.00000
     18     -23.4704      1.00000
     19     -23.4591      1.00000
     20     -23.4475      1.00000
     21     -23.4353      1.00000
     22     -23.4297      1.00000
     23     -23.4247      1.00000
     24     -23.4059      1.00000
     25     -20.8865      1.00000
     26     -19.4028      1.00000
     27     -19.3994      1.00000
     28     -19.3918      1.00000
     29     -19.3887      1.00000
     30     -19.3885      1.00000
     31     -19.3800      1.00000
     32     -19.3400      1.00000
     33     -19.3359      1.00000
     34     -18.0537      1.00000
     35     -17.9358      1.00000
     36     -17.8967      1.00000
     37     -17.8570      1.00000
     38     -17.8520      1.00000
     39     -17.8403      1.00000
     40     -17.8349      1.00000
     41     -17.8308      1.00000
     42     -17.8157      1.00000
     43     -17.8154      1.00000
     44     -17.8137      1.00000
     45     -17.8004      1.00000
     46     -17.7984      1.00000
     47     -17.7969      1.00000
     48     -17.7884      1.00000
     49     -17.7859      1.00000
     50     -17.7832      1.00000
     51     -17.7712      1.00000
     52     -17.7656      1.00000
     53     -17.7631      1.00000
     54     -17.7528      1.00000
     55     -17.7406      1.00000
     56     -17.7311      1.00000
     57     -17.7232      1.00000
     58     -17.7217      1.00000
     59     -17.7117      1.00000
     60     -17.6924      1.00000
     61     -17.6899      1.00000
     62     -17.6744      1.00000
     63     -17.6688      1.00000
     64     -17.6487      1.00000
     65     -17.6322      1.00000
     66     -17.6290      1.00000
     67     -17.6151      1.00000
     68     -17.6103      1.00000
     69     -17.5977      1.00000
     70     -17.5675      1.00000
     71     -17.5455      1.00000
     72     -17.5205      1.00000
     73     -17.4973      1.00000
     74     -16.8461      1.00000
     75     -16.7731      1.00000
     76     -16.7659      1.00000
     77     -16.7610      1.00000
     78     -16.7105      1.00000
     79     -16.7056      1.00000
     80     -16.6951      1.00000
     81     -16.6502      1.00000
     82     -15.9003      1.00000
     83     -15.8344      1.00000
     84     -15.8277      1.00000
     85     -15.8198      1.00000
     86     -15.8161      1.00000
     87     -15.7977      1.00000
     88     -15.7863      1.00000
     89     -15.7675      1.00000
     90     -15.7614      1.00000
     91     -15.7578      1.00000
     92     -15.7463      1.00000
     93     -15.7344      1.00000
     94     -15.7284      1.00000
     95     -15.7141      1.00000
     96     -15.7036      1.00000
     97     -15.6886      1.00000
     98     -13.6101      1.00000
     99     -13.5760      1.00000
    100     -13.5518      1.00000
    101     -13.5510      1.00000
    102     -13.5297      1.00000
    103     -13.5252      1.00000
    104     -13.5133      1.00000
    105     -13.4909      1.00000
    106     -13.4865      1.00000
    107     -13.4815      1.00000
    108     -13.4777      1.00000
    109     -13.4548      1.00000
    110     -13.4485      1.00000
    111     -13.4279      1.00000
    112     -13.4191      1.00000
    113     -13.3926      1.00000
    114     -12.9971      1.00000
    115     -12.9009      1.00000
    116     -12.8942      1.00000
    117     -12.8855      1.00000
    118     -12.7863      1.00000
    119     -12.7818      1.00000
    120     -12.7680      1.00000
    121     -12.6580      1.00000
    122     -12.4032      1.00000
    123     -12.3134      1.00000
    124     -12.2603      1.00000
    125     -12.2512      1.00000
    126     -12.2390      1.00000
    127     -12.2260      1.00000
    128     -12.1906      1.00000
    129     -12.1610      1.00000
    130     -12.1465      1.00000
    131     -12.1407      1.00000
    132     -12.1378      1.00000
    133     -12.1149      1.00000
    134     -12.1076      1.00000
    135     -12.0957      1.00000
    136     -12.0871      1.00000
    137     -12.0400      1.00000
    138     -12.0235      1.00000
    139     -12.0079      1.00000
    140     -11.9995      1.00000
    141     -11.9841      1.00000
    142     -11.9765      1.00000
    143     -11.9610      1.00000
    144     -11.9200      1.00000
    145     -11.9004      1.00000
    146     -11.8134      1.00000
    147     -11.7223      1.00000
    148     -11.6846      1.00000
    149     -11.6062      1.00000
    150     -11.5872      1.00000
    151     -11.5810      1.00000
    152     -11.5663      1.00000
    153     -11.5602      1.00000
    154     -11.5445      1.00000
    155     -11.5066      1.00000
    156     -11.4730      1.00000
    157     -11.4635      1.00000
    158     -11.4608      1.00000
    159     -11.4429      1.00000
    160     -11.4327      1.00000
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    448       1.0642      0.00000
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    550       3.6741      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0254      1.00000
      2     -23.9105      1.00000
      3     -23.8724      1.00000
      4     -23.7827      1.00000
      5     -23.6510      1.00000
      6     -23.6127      1.00000
      7     -23.6019      1.00000
      8     -23.5698      1.00000
      9     -23.5577      1.00000
     10     -23.5441      1.00000
     11     -23.5373      1.00000
     12     -23.5272      1.00000
     13     -23.5241      1.00000
     14     -23.5122      1.00000
     15     -23.5081      1.00000
     16     -23.4950      1.00000
     17     -23.4933      1.00000
     18     -23.4704      1.00000
     19     -23.4591      1.00000
     20     -23.4475      1.00000
     21     -23.4353      1.00000
     22     -23.4297      1.00000
     23     -23.4247      1.00000
     24     -23.4059      1.00000
     25     -20.3805      1.00000
     26     -19.4028      1.00000
     27     -19.3994      1.00000
     28     -19.3917      1.00000
     29     -19.3886      1.00000
     30     -19.3883      1.00000
     31     -19.3797      1.00000
     32     -19.3396      1.00000
     33     -19.3355      1.00000
     34     -18.0457      1.00000
     35     -17.9340      1.00000
     36     -17.8953      1.00000
     37     -17.8566      1.00000
     38     -17.8512      1.00000
     39     -17.8400      1.00000
     40     -17.8337      1.00000
     41     -17.8301      1.00000
     42     -17.8155      1.00000
     43     -17.8153      1.00000
     44     -17.8129      1.00000
     45     -17.8002      1.00000
     46     -17.7983      1.00000
     47     -17.7958      1.00000
     48     -17.7882      1.00000
     49     -17.7858      1.00000
     50     -17.7830      1.00000
     51     -17.7707      1.00000
     52     -17.7653      1.00000
     53     -17.7626      1.00000
     54     -17.7520      1.00000
     55     -17.7406      1.00000
     56     -17.7310      1.00000
     57     -17.7230      1.00000
     58     -17.7216      1.00000
     59     -17.7116      1.00000
     60     -17.6924      1.00000
     61     -17.6899      1.00000
     62     -17.6744      1.00000
     63     -17.6688      1.00000
     64     -17.6485      1.00000
     65     -17.6322      1.00000
     66     -17.6290      1.00000
     67     -17.6151      1.00000
     68     -17.6103      1.00000
     69     -17.5974      1.00000
     70     -17.5675      1.00000
     71     -17.5455      1.00000
     72     -17.5205      1.00000
     73     -17.4973      1.00000
     74     -16.8446      1.00000
     75     -16.7726      1.00000
     76     -16.7650      1.00000
     77     -16.7602      1.00000
     78     -16.7100      1.00000
     79     -16.7052      1.00000
     80     -16.6945      1.00000
     81     -16.6498      1.00000
     82     -15.8983      1.00000
     83     -15.8333      1.00000
     84     -15.8276      1.00000
     85     -15.8197      1.00000
     86     -15.8146      1.00000
     87     -15.7976      1.00000
     88     -15.7860      1.00000
     89     -15.7671      1.00000
     90     -15.7609      1.00000
     91     -15.7577      1.00000
     92     -15.7462      1.00000
     93     -15.7339      1.00000
     94     -15.7281      1.00000
     95     -15.7140      1.00000
     96     -15.7035      1.00000
     97     -15.6885      1.00000
     98     -13.6081      1.00000
     99     -13.5756      1.00000
    100     -13.5512      1.00000
    101     -13.5498      1.00000
    102     -13.5291      1.00000
    103     -13.5247      1.00000
    104     -13.5127      1.00000
    105     -13.4905      1.00000
    106     -13.4858      1.00000
    107     -13.4813      1.00000
    108     -13.4772      1.00000
    109     -13.4546      1.00000
    110     -13.4485      1.00000
    111     -13.4270      1.00000
    112     -13.4189      1.00000
    113     -13.3921      1.00000
    114     -12.9961      1.00000
    115     -12.9001      1.00000
    116     -12.8935      1.00000
    117     -12.8846      1.00000
    118     -12.7857      1.00000
    119     -12.7811      1.00000
    120     -12.7674      1.00000
    121     -12.6575      1.00000
    122     -12.3978      1.00000
    123     -12.3131      1.00000
    124     -12.2599      1.00000
    125     -12.2498      1.00000
    126     -12.2387      1.00000
    127     -12.2255      1.00000
    128     -12.1885      1.00000
    129     -12.1590      1.00000
    130     -12.1463      1.00000
    131     -12.1398      1.00000
    132     -12.1374      1.00000
    133     -12.1143      1.00000
    134     -12.1072      1.00000
    135     -12.0956      1.00000
    136     -12.0871      1.00000
    137     -12.0397      1.00000
    138     -12.0233      1.00000
    139     -12.0076      1.00000
    140     -11.9989      1.00000
    141     -11.9841      1.00000
    142     -11.9764      1.00000
    143     -11.9585      1.00000
    144     -11.9197      1.00000
    145     -11.9001      1.00000
    146     -11.8088      1.00000
    147     -11.7222      1.00000
    148     -11.6843      1.00000
    149     -11.6051      1.00000
    150     -11.5866      1.00000
    151     -11.5807      1.00000
    152     -11.5661      1.00000
    153     -11.5601      1.00000
    154     -11.5443      1.00000
    155     -11.5023      1.00000
    156     -11.4721      1.00000
    157     -11.4633      1.00000
    158     -11.4604      1.00000
    159     -11.4425      1.00000
    160     -11.4325      1.00000
    161     -11.4188      1.00000
    162     -11.4129      1.00000
    163     -11.3939      1.00000
    164     -11.3341      1.00000
    165     -11.2980      1.00000
    166     -11.2455      1.00000
    167     -11.2355      1.00000
    168     -11.2162      1.00000
    169     -11.0969      1.00000
    170     -10.6810      1.00000
    171     -10.5591      1.00000
    172     -10.4972      1.00000
    173     -10.4717      1.00000
    174     -10.4199      1.00000
    175     -10.3290      1.00000
    176     -10.2949      1.00000
    177     -10.2728      1.00000
    178     -10.2381      1.00000
    179     -10.2081      1.00000
    180     -10.1947      1.00000
    181     -10.1446      1.00000
    182     -10.1060      1.00000
    183     -10.0788      1.00000
    184      -9.9935      1.00000
    185      -9.9212      1.00000
    186      -9.8232      1.00000
    187      -9.7393      1.00000
    188      -9.7358      1.00000
    189      -9.7208      1.00000
    190      -9.6672      1.00000
    191      -9.6528      1.00000
    192      -9.6508      1.00000
    193      -9.5944      1.00000
    194      -9.2861      1.00000
    195      -9.1641      1.00000
    196      -9.0970      1.00000
    197      -9.0928      1.00000
    198      -9.0912      1.00000
    199      -9.0749      1.00000
    200      -9.0465      1.00000
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    222      -8.4745      1.00000
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    224      -8.4601      1.00000
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    248      -7.9862      1.00000
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    250      -7.9745      1.00000
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    256      -7.8829      1.00000
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    365      -4.7425      1.00000
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    383      -4.0863      1.00000
    384      -4.0813      1.00000
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    386      -4.0137      1.00000
    387      -3.9847      1.00000
    388      -3.9396      1.00000
    389      -3.9096      1.00000
    390      -3.8660      1.00000
    391      -3.8401      1.00000
    392      -3.8009      1.00000
    393      -3.7858      1.00000
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    395      -3.6674      1.00000
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    397      -3.6432      1.00000
    398      -3.5316      1.00000
    399      -3.2242      1.00000
    400      -3.2018      1.00000
    401      -3.1895      1.00000
    402      -3.1240      1.00000
    403      -3.1043      1.00000
    404      -3.0970      1.00000
    405      -3.0528      1.00000
    406      -3.0411      1.00000
    407      -3.0368      1.00000
    408      -3.0170      1.00000
    409      -3.0103      1.00000
    410      -2.9980      1.00000
    411      -2.9629      1.00000
    412      -2.9602      1.00000
    413      -2.9445      1.00000
    414      -2.9165      1.00000
    415      -2.8891      1.00000
    416      -2.1739      0.00000
    417      -1.3321      0.00000
    418      -0.2172      0.00000
    419      -0.1820      0.00000
    420       0.0577      0.00000
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    422       0.3011      0.00000
    423       0.3111      0.00000
    424       0.3189      0.00000
    425       0.3486      0.00000
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    440       0.7698      0.00000
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    443       0.8537      0.00000
    444       0.9108      0.00000
    445       0.9128      0.00000
    446       0.9611      0.00000
    447       0.9800      0.00000
    448       1.0665      0.00000
    449       1.0985      0.00000
    450       1.1155      0.00000
    451       1.1323      0.00000
    452       1.1795      0.00000
    453       1.1886      0.00000
    454       1.1997      0.00000
    455       1.2252      0.00000
    456       1.2452      0.00000
    457       1.3258      0.00000
    458       1.3756      0.00000
    459       1.3963      0.00000
    460       1.4207      0.00000
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    462       1.4746      0.00000
    463       1.5009      0.00000
    464       1.5016      0.00000
    465       1.5308      0.00000
    466       1.5443      0.00000
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    470       1.6081      0.00000
    471       1.6185      0.00000
    472       1.6408      0.00000
    473       1.6459      0.00000
    474       1.6573      0.00000
    475       1.6804      0.00000
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    477       1.7799      0.00000
    478       1.7958      0.00000
    479       1.8385      0.00000
    480       1.8411      0.00000
    481       1.8509      0.00000
    482       1.8523      0.00000
    483       1.9091      0.00000
    484       1.9248      0.00000
    485       1.9405      0.00000
    486       1.9484      0.00000
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    488       1.9655      0.00000
    489       2.0124      0.00000
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    492       2.2026      0.00000
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    510       2.8544      0.00000
    511       2.8657      0.00000
    512       2.8804      0.00000
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    520       3.0956      0.00000
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    522       3.1649      0.00000
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    524       3.2313      0.00000
    525       3.2445      0.00000
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    529       3.3297      0.00000
    530       3.3461      0.00000
    531       3.3514      0.00000
    532       3.3790      0.00000
    533       3.3889      0.00000
    534       3.4069      0.00000
    535       3.4247      0.00000
    536       3.4274      0.00000
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    538       3.4607      0.00000
    539       3.4863      0.00000
    540       3.4911      0.00000
    541       3.4945      0.00000
    542       3.5067      0.00000
    543       3.5382      0.00000
    544       3.5421      0.00000
    545       3.5554      0.00000
    546       3.5795      0.00000
    547       3.6172      0.00000
    548       3.6321      0.00000
    549       3.6735      0.00000
    550       3.6891      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  3.024   9.772   0.001   0.000  -0.000   0.004   0.000  -0.000
  9.772  31.348   0.006   0.000  -0.000   0.014   0.000  -0.000
  0.001   0.006   6.830   0.000   0.000  10.332   0.001   0.000
  0.000   0.000   0.000   6.811  -0.000   0.001  10.294  -0.000
 -0.000  -0.000   0.000  -0.000   6.812   0.000  -0.000  10.296
  0.004   0.014  10.332   0.001   0.000  14.656   0.002   0.000
  0.000   0.000   0.001  10.294  -0.000   0.002  14.592  -0.000
 -0.000  -0.000   0.000  -0.000  10.296   0.000  -0.000  14.595
  0.000   0.000  -0.000  -0.000   0.006  -0.000  -0.000   0.007
  0.001   0.001  -0.000   0.004  -0.000  -0.000   0.005  -0.000
 -0.006  -0.017  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.010  -0.027  -0.003   0.000  -0.000  -0.004   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
  3.024   9.772   0.001   0.000  -0.000   0.004   0.000  -0.000
  9.772  31.348   0.006   0.000  -0.000   0.014   0.000  -0.000
  0.001   0.006   6.830   0.000   0.000  10.332   0.001   0.000
  0.000   0.000   0.000   6.811  -0.000   0.001  10.294  -0.000
 -0.000  -0.000   0.000  -0.000   6.812   0.000  -0.000  10.296
  0.004   0.014  10.332   0.001   0.000  14.656   0.002   0.000
  0.000   0.000   0.001  10.294  -0.000   0.002  14.592  -0.000
 -0.000  -0.000   0.000  -0.000  10.296   0.000  -0.000  14.595
  0.000   0.000  -0.000  -0.000   0.006  -0.000  -0.000   0.007
  0.001   0.001  -0.000   0.004  -0.000  -0.000   0.005  -0.000
 -0.006  -0.017  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.010  -0.027  -0.003   0.000  -0.000  -0.004   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.041  -0.040  -0.025  -0.001   0.000   0.003   0.000  -0.000  -0.000  -0.004   0.059   0.001   0.086
 -0.040   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.003
 -0.025   0.001   0.012  -0.003  -0.000  -0.001   0.000   0.000   0.000   0.001   0.004   0.000  -0.004
 -0.001   0.000  -0.003   0.151   0.001   0.000  -0.015  -0.000   0.000  -0.006  -0.002   0.000   0.000
  0.000  -0.000  -0.000   0.001   0.145   0.000  -0.000  -0.014  -0.008   0.000   0.000   0.000  -0.000
  0.003  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.015  -0.000  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.014  -0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.008  -0.000  -0.000   0.001   0.003  -0.000  -0.000  -0.002  -0.000
 -0.004   0.000   0.001  -0.006   0.000  -0.000   0.001  -0.000  -0.000   0.004  -0.000  -0.000  -0.000
  0.059  -0.002   0.004  -0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.010   0.000   0.002
  0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002  -0.000   0.000   0.073   0.000
  0.086  -0.003  -0.004   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.002   0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.157   0.156   0.054   0.367
  2        0.157   0.156   0.054   0.367
  3        0.163   0.165   0.058   0.386
  4        0.157   0.154   0.053   0.364
  5        0.157   0.154   0.053   0.364
  6        0.156   0.155   0.054   0.365
  7        0.156   0.156   0.054   0.367
  8        0.153   0.148   0.050   0.352
  9        0.162   0.164   0.058   0.385
 10        0.157   0.155   0.054   0.366
 11        0.157   0.155   0.054   0.366
 12        0.486   0.691   8.232   9.409
 13        0.652   0.046   0.000   0.697
 14        0.651   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.697
 16        0.651   0.045   0.000   0.696
 17        0.651   0.045   0.000   0.696
 18        0.652   0.046   0.000   0.698
 19        0.652   0.046   0.000   0.697
 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   0.695
 24        0.653   0.046   0.000   0.699
 25        0.650   0.046   0.000   0.696
 26        0.651   0.045   0.000   0.696
 27        0.650   0.045   0.000   0.695
 28        0.653   0.046   0.000   0.699
 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   0.695
 32        0.653   0.046   0.000   0.699
 33        0.650   0.046   0.000   0.696
 34        0.651   0.045   0.000   0.696
 35        0.653   0.046   0.000   0.699
 36        0.650   0.045   0.000   0.695
 37        0.640   0.049   0.000   0.689
 38        0.648   0.047   0.000   0.695
 39        0.638   0.049   0.000   0.686
 40        0.648   0.047   0.000   0.695
 41        0.638   0.049   0.000   0.687
 42        0.648   0.047   0.000   0.695
 43        0.641   0.049   0.000   0.689
 44        0.648   0.047   0.000   0.695
 45        0.648   0.047   0.000   0.695
 46        0.648   0.047   0.000   0.694
 47        0.647   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.695
 51        0.648   0.047   0.000   0.695
 52        0.647   0.047   0.000   0.694
 53        0.649   0.047   0.000   0.695
 54        0.647   0.047   0.000   0.694
 55        0.647   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.695
 59        0.647   0.047   0.000   0.694
 60        0.648   0.047   0.000   0.695
 61        0.648   0.047   0.000   0.695
 62        0.649   0.047   0.000   0.696
 63        0.648   0.047   0.000   0.695
 64        0.649   0.047   0.000   0.696
 65        0.649   0.047   0.000   0.696
 66        0.648   0.047   0.000   0.695
 67        0.648   0.047   0.000   0.695
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.695
 70        0.648   0.047   0.000   0.695
 71        0.645   0.048   0.000   0.693
 72        0.647   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.648   0.047   0.000   0.695
 75        0.645   0.048   0.000   0.693
 76        0.647   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.645   0.048   0.000   0.693
 80        0.647   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.695
 82        0.648   0.047   0.000   0.695
 83        0.645   0.048   0.000   0.693
 84        0.647   0.047   0.000   0.694
 85        0.633   0.118   0.000   0.751
 86        0.858   1.764   0.000   2.623
 87        0.862   1.777   0.000   2.638
 88        0.859   1.764   0.000   2.623
 89        0.861   1.776   0.000   2.637
 90        0.858   1.764   0.000   2.622
 91        0.861   1.776   0.000   2.637
 92        0.862   1.776   0.000   2.638
 93        0.859   1.765   0.000   2.623
 94        0.860   1.770   0.000   2.630
 95        0.859   1.767   0.000   2.626
 96        0.858   1.763   0.000   2.621
 97        0.861   1.775   0.000   2.637
 98        0.860   1.770   0.000   2.630
 99        0.859   1.766   0.000   2.626
100        0.861   1.775   0.000   2.637
101        0.858   1.763   0.000   2.621
102        0.860   1.770   0.000   2.630
103        0.859   1.766   0.000   2.625
104        0.858   1.763   0.000   2.622
105        0.861   1.775   0.000   2.637
106        0.859   1.767   0.000   2.626
107        0.860   1.770   0.000   2.630
108        0.858   1.763   0.000   2.621
109        0.861   1.775   0.000   2.637
110        0.865   1.779   0.000   2.644
111        0.864   1.778   0.000   2.641
112        0.865   1.778   0.000   2.644
113        0.864   1.778   0.000   2.642
114        0.864   1.778   0.000   2.641
115        0.865   1.779   0.000   2.644
116        0.865   1.779   0.000   2.644
117        0.864   1.778   0.000   2.642
118        0.865   1.778   0.000   2.644
119        0.864   1.779   0.000   2.643
120        0.863   1.772   0.000   2.634
121        0.867   1.787   0.000   2.654
122        0.865   1.778   0.000   2.643
123        0.864   1.778   0.000   2.642
124        0.863   1.772   0.000   2.634
125        0.867   1.787   0.000   2.654
126        0.864   1.779   0.000   2.643
127        0.865   1.779   0.000   2.644
128        0.863   1.772   0.000   2.635
129        0.867   1.787   0.000   2.654
130        0.865   1.778   0.000   2.643
131        0.864   1.778   0.000   2.642
132        0.867   1.787   0.000   2.654
133        0.863   1.772   0.000   2.635
134        0.859   1.789   0.000   2.648
135        0.862   1.802   0.000   2.664
136        0.859   1.789   0.000   2.648
137        0.862   1.801   0.000   2.663
138        0.858   1.789   0.000   2.647
139        0.862   1.801   0.000   2.663
140        0.859   1.790   0.000   2.649
141        0.862   1.802   0.000   2.663
142        0.860   1.797   0.000   2.658
143        0.860   1.796   0.000   2.656
144        0.858   1.791   0.000   2.650
145        0.862   1.802   0.000   2.664
146        0.860   1.796   0.000   2.656
147        0.860   1.797   0.000   2.657
148        0.862   1.802   0.000   2.664
149        0.859   1.792   0.000   2.650
150        0.860   1.797   0.000   2.657
151        0.860   1.796   0.000   2.656
152        0.859   1.792   0.000   2.650
153        0.862   1.802   0.000   2.664
154        0.860   1.796   0.000   2.656
155        0.860   1.798   0.000   2.658
156        0.859   1.791   0.000   2.650
157        0.862   1.802   0.000   2.664
158        0.867   1.770   0.000   2.637
159        0.868   1.776   0.000   2.644
160        0.868   1.771   0.000   2.639
161        0.868   1.776   0.000   2.644
162        0.868   1.771   0.000   2.638
163        0.868   1.776   0.000   2.644
164        0.867   1.771   0.000   2.638
165        0.868   1.776   0.000   2.643
166        0.867   1.771   0.000   2.638
167        0.867   1.771   0.000   2.638
168        0.866   1.769   0.000   2.636
169        0.867   1.773   0.000   2.640
170        0.867   1.771   0.000   2.638
171        0.867   1.771   0.000   2.639
172        0.867   1.773   0.000   2.640
173        0.867   1.770   0.000   2.636
174        0.867   1.772   0.000   2.639
175        0.867   1.771   0.000   2.637
176        0.867   1.770   0.000   2.636
177        0.867   1.773   0.000   2.640
178        0.867   1.771   0.000   2.638
179        0.867   1.772   0.000   2.639
180        0.867   1.770   0.000   2.637
181        0.867   1.773   0.000   2.640
182        0.867   1.769   0.000   2.635
183        0.868   1.777   0.000   2.644
184        0.867   1.769   0.000   2.636
185        0.868   1.776   0.000   2.644
186        0.868   1.777   0.000   2.645
187        0.867   1.769   0.000   2.636
188        0.867   1.769   0.000   2.635
189        0.868   1.777   0.000   2.645
190        0.868   1.773   0.000   2.640
191        0.867   1.772   0.000   2.639
192        0.866   1.767   0.000   2.633
193        0.867   1.774   0.000   2.641
194        0.867   1.772   0.000   2.639
195        0.867   1.772   0.000   2.640
196        0.866   1.765   0.000   2.631
197        0.867   1.773   0.000   2.640
198        0.867   1.772   0.000   2.640
199        0.867   1.773   0.000   2.640
200        0.866   1.765   0.000   2.631
201        0.867   1.773   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.867   1.772   0.000   2.639
204        0.866   1.767   0.000   2.633
205        0.867   1.774   0.000   2.641
206        1.233   2.626   0.000   3.859
207        1.244   2.625   0.000   3.869
208        1.233   2.630   0.000   3.863
209        1.244   2.625   0.000   3.869
210        1.233   2.629   0.000   3.863
211        1.244   2.625   0.000   3.869
212        1.233   2.626   0.000   3.859
213        1.244   2.625   0.000   3.869
214        1.243   2.616   0.000   3.859
215        1.244   2.618   0.000   3.861
216        1.243   2.615   0.000   3.858
217        1.244   2.621   0.000   3.865
218        1.244   2.618   0.000   3.861
219        1.243   2.616   0.000   3.859
220        1.244   2.620   0.000   3.864
221        1.243   2.616   0.000   3.859
222        1.243   2.617   0.000   3.860
223        1.244   2.617   0.000   3.860
224        1.243   2.616   0.000   3.859
225        1.244   2.621   0.000   3.865
226        1.244   2.617   0.000   3.861
227        1.243   2.617   0.000   3.860
228        1.243   2.616   0.000   3.859
229        1.244   2.620   0.000   3.865
230        1.243   2.613   0.000   3.857
231        1.244   2.624   0.000   3.868
232        1.243   2.614   0.000   3.857
233        1.244   2.624   0.000   3.868
234        1.244   2.624   0.000   3.869
235        1.243   2.613   0.000   3.857
236        1.243   2.614   0.000   3.857
237        1.244   2.624   0.000   3.868
238        1.244   2.619   0.000   3.862
239        1.243   2.617   0.000   3.861
240        1.243   2.622   0.000   3.865
241        1.244   2.622   0.000   3.866
242        1.243   2.617   0.000   3.860
243        1.244   2.618   0.000   3.862
244        1.242   2.621   0.000   3.864
245        1.244   2.622   0.000   3.867
246        1.243   2.618   0.000   3.861
247        1.244   2.618   0.000   3.861
248        1.242   2.622   0.000   3.864
249        1.244   2.622   0.000   3.866
250        1.244   2.617   0.000   3.861
251        1.243   2.618   0.000   3.861
252        1.243   2.622   0.000   3.865
253        1.244   2.622   0.000   3.866
254        1.574   3.442   0.000   5.016
------------------------------------------------
tot      214.413 348.381   8.828 571.622
 


 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        0.007   0.039   0.507   0.553
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000   0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000   0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.000   0.000   0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000  -0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000  -0.000   0.000   0.000
 53        0.000  -0.000   0.000   0.000
 54        0.000  -0.000   0.000   0.000
 55        0.000  -0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000  -0.000
 58        0.000  -0.000   0.000   0.000
 59        0.000  -0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000  -0.000   0.000   0.000
 62        0.000  -0.000   0.000   0.000
 63        0.000  -0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65        0.000  -0.000   0.000   0.000
 66        0.000  -0.000   0.000   0.000
 67        0.000  -0.000   0.000   0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000  -0.000   0.000   0.000
 70       -0.000   0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000  -0.000
 74        0.000  -0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000  -0.000
 78        0.000  -0.000   0.000   0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000  -0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000   0.000   0.000   0.000
 85       -0.005   0.004   0.000  -0.001
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134       -0.000   0.001   0.000   0.001
135        0.000   0.000   0.000   0.000
136       -0.000   0.001   0.000   0.001
137        0.000   0.000   0.000   0.000
138       -0.000   0.001   0.000   0.001
139        0.000   0.000   0.000   0.000
140       -0.000   0.001   0.000   0.001
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146       -0.000  -0.000   0.000  -0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158       -0.000  -0.002   0.000  -0.002
159        0.000   0.000   0.000   0.000
160       -0.000  -0.002   0.000  -0.002
161        0.000  -0.000   0.000   0.000
162       -0.000  -0.002   0.000  -0.002
163        0.000  -0.000   0.000   0.000
164       -0.000  -0.002   0.000  -0.002
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169        0.000  -0.000   0.000  -0.000
170        0.000   0.000   0.000   0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000  -0.000   0.000  -0.000
173       -0.000  -0.000   0.000  -0.000
174       -0.000  -0.000   0.000  -0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181        0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191        0.000   0.000   0.000   0.000
192        0.000   0.001   0.000   0.001
193        0.000   0.000   0.000   0.000
194       -0.000   0.000   0.000   0.000
195       -0.000  -0.000   0.000  -0.000
196        0.000   0.001   0.000   0.001
197        0.000   0.000   0.000   0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.001   0.000   0.001
201        0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.000
203       -0.000  -0.000   0.000  -0.000
204        0.000   0.001   0.000   0.002
205        0.000   0.000   0.000   0.000
206        0.001   0.002   0.000   0.002
207        0.000   0.000   0.000   0.000
208       -0.000  -0.002   0.000  -0.002
209        0.000   0.000   0.000   0.000
210       -0.000  -0.002   0.000  -0.002
211        0.000   0.000   0.000   0.000
212        0.001   0.002   0.000   0.003
213        0.000   0.000   0.000   0.000
214       -0.000  -0.000   0.000  -0.000
215        0.000  -0.000   0.000  -0.000
216        0.000   0.000   0.000   0.000
217        0.000  -0.000   0.000   0.000
218        0.000  -0.000   0.000  -0.000
219       -0.000  -0.000   0.000  -0.000
220        0.000   0.000   0.000   0.000
221        0.000   0.000   0.000   0.000
222       -0.000  -0.000   0.000  -0.000
223        0.000   0.000   0.000   0.000
224        0.000   0.000   0.000   0.000
225        0.000  -0.000   0.000  -0.000
226        0.000  -0.000   0.000  -0.000
227       -0.000  -0.000   0.000  -0.000
228        0.000   0.000   0.000   0.000
229        0.000   0.000   0.000   0.000
230       -0.000  -0.000   0.000  -0.000
231       -0.000   0.000   0.000   0.000
232       -0.000  -0.000   0.000  -0.000
233        0.000   0.000   0.000   0.000
234        0.000   0.000   0.000   0.000
235       -0.000  -0.000   0.000  -0.000
236       -0.000  -0.000   0.000  -0.000
237        0.000  -0.000   0.000   0.000
238        0.000   0.000   0.000   0.000
239       -0.000  -0.000   0.000  -0.000
240        0.002   0.003   0.000   0.005
241       -0.000  -0.000   0.000  -0.000
242       -0.000  -0.000   0.000  -0.000
243        0.000   0.000   0.000   0.000
244        0.002   0.004   0.000   0.006
245       -0.000  -0.000   0.000  -0.000
246       -0.000  -0.000   0.000  -0.000
247        0.000   0.000   0.000   0.000
248        0.002   0.004   0.000   0.006
249       -0.000  -0.000   0.000  -0.000
250        0.000   0.000   0.000   0.000
251       -0.000  -0.000   0.000  -0.000
252        0.002   0.003   0.000   0.005
253       -0.000  -0.000   0.000  -0.000
254        0.006   0.284   0.000   0.289
------------------------------------------------
tot        0.015   0.344   0.507   0.866
 
    FORLOC:  cpu time    0.2516: real time    0.2524
    FORNL :  cpu time   12.1729: real time   12.2040
    STRESS:  cpu time   14.6628: real time   14.7006
    FORCOR:  cpu time    0.5905: real time    0.5920
    OFIELD:  cpu time    0.0026: real time    0.0027

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -15.23866

 E6    (eV) :   -10.6184
 E8    (eV) :    -4.6203
 % E8        : 30.32
    FORVDW:  cpu time    2.4091: real time    2.4154

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   470.45688   470.45688   470.45688
  Ewald   12085.47991 18598.81151 16241.69801     2.76172    18.36530     4.87212
  Hartree 22165.04513 28455.19157 25540.34799     0.20523    11.12800    -8.07887
  E(xc)   -3205.99976 -3204.97237 -3202.52180     0.00802     0.03079     0.05257
  Local  -43792.08037-56583.31298-51251.67874    -1.61246   -28.35640     7.64797
  n-local -1198.97493 -1197.35136 -1197.78847     0.03501     0.00084    -0.34034
  augment   189.15676   191.90330   199.94020    -0.10783    -0.06305    -0.61392
  Kinetic 13293.86993 13275.62023 13203.93646    -1.26030    -1.10387    -3.62237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.23346    -5.97160    -5.92831    -0.00055     0.00271    -0.01646
  -------------------------------------------------------------------------------------
  Total       0.72008     0.37517    -1.53778     0.02884     0.00432    -0.09928
  in kB       0.16336     0.08511    -0.34886     0.00654     0.00098    -0.02252
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    19.088700000 19.024900000 19.447200000     0.052387014  0.052562694  0.051421284


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.987E-02 -.734E+02 -.398E+01   0.161E-01 0.728E+02 0.396E+01   -.679E-02 0.887E+00 0.243E-01
   0.662E-01 0.734E+02 -.396E+01   -.531E-01 -.727E+02 0.394E+01   -.154E-01 -.888E+00 0.231E-01
   -.240E+00 0.249E-01 0.888E+02   0.219E+00 -.320E-01 -.879E+02   0.290E-01 0.857E-02 -.121E+01
   0.769E+02 0.740E-02 -.108E+01   -.763E+02 -.414E-02 0.113E+01   -.871E+00 -.401E-02 -.667E-01
   -.769E+02 -.191E-01 -.158E+01   0.763E+02 0.188E-01 0.162E+01   0.861E+00 0.878E-03 -.473E-01
   0.895E+02 0.153E+00 0.176E+02   -.890E+02 -.141E+00 -.178E+02   -.626E+00 -.162E-01 0.225E+00
   -.890E+02 0.338E+00 0.176E+02   0.885E+02 -.323E+00 -.177E+02   0.571E+00 -.212E-01 0.205E+00
   0.232E+00 -.201E-01 -.766E+02   -.206E+00 0.203E-01 0.760E+02   -.293E-01 0.121E-02 0.811E+00
   0.113E+00 -.166E-01 0.685E+02   -.106E+00 0.174E-01 -.679E+02   -.869E-02 -.670E-03 -.860E+00
   -.306E-01 -.709E+02 -.606E+01   0.150E-01 0.702E+02 0.598E+01   0.191E-01 0.875E+00 0.104E+00
   -.896E-01 0.708E+02 -.598E+01   0.735E-01 -.702E+02 0.590E+01   0.191E-01 -.875E+00 0.913E-01
   0.104E+00 0.904E+00 -.190E+03   -.355E+00 -.900E+00 0.196E+03   0.255E+00 -.570E-02 -.572E+01
   -.481E+02 0.412E+02 -.460E+02   0.506E+02 -.457E+02 0.484E+02   -.247E+01 0.454E+01 -.238E+01
   0.452E+02 -.432E+02 0.444E+02   -.474E+02 0.479E+02 -.466E+02   0.228E+01 -.470E+01 0.221E+01
   0.480E+02 -.413E+02 -.461E+02   -.505E+02 0.458E+02 0.484E+02   0.245E+01 -.454E+01 -.239E+01
   -.451E+02 0.432E+02 0.444E+02   0.474E+02 -.479E+02 -.466E+02   -.228E+01 0.470E+01 0.221E+01
   0.451E+02 0.432E+02 0.445E+02   -.474E+02 -.479E+02 -.467E+02   0.228E+01 0.470E+01 0.222E+01
   -.483E+02 -.411E+02 -.461E+02   0.508E+02 0.456E+02 0.485E+02   -.248E+01 -.453E+01 -.238E+01
   0.481E+02 0.411E+02 -.461E+02   -.506E+02 -.457E+02 0.484E+02   0.246E+01 0.453E+01 -.239E+01
   -.451E+02 -.432E+02 0.445E+02   0.473E+02 0.479E+02 -.467E+02   -.227E+01 -.470E+01 0.222E+01
   0.390E+02 -.323E+02 -.454E+02   -.438E+02 0.345E+02 0.476E+02   0.479E+01 -.215E+01 -.224E+01
   -.398E+02 0.448E+02 0.473E+02   0.444E+02 -.472E+02 -.497E+02   -.459E+01 0.234E+01 0.239E+01
   -.482E+02 -.412E+02 0.430E+02   0.505E+02 0.436E+02 -.476E+02   -.224E+01 -.238E+01 0.464E+01
   0.446E+02 0.422E+02 -.410E+02   -.468E+02 -.445E+02 0.458E+02   0.219E+01 0.225E+01 -.475E+01
   -.390E+02 0.324E+02 -.454E+02   0.438E+02 -.345E+02 0.476E+02   -.479E+01 0.218E+01 -.221E+01
   0.398E+02 -.448E+02 0.473E+02   -.444E+02 0.471E+02 -.497E+02   0.459E+01 -.234E+01 0.239E+01
   0.481E+02 -.411E+02 0.431E+02   -.503E+02 0.434E+02 -.478E+02   0.224E+01 -.236E+01 0.465E+01
   -.448E+02 0.422E+02 -.409E+02   0.470E+02 -.445E+02 0.457E+02   -.220E+01 0.224E+01 -.475E+01
   -.398E+02 -.448E+02 0.472E+02   0.444E+02 0.472E+02 -.496E+02   -.459E+01 -.234E+01 0.239E+01
   0.390E+02 0.322E+02 -.454E+02   -.438E+02 -.343E+02 0.476E+02   0.479E+01 0.214E+01 -.224E+01
   0.483E+02 0.412E+02 0.430E+02   -.505E+02 -.436E+02 -.477E+02   0.224E+01 0.237E+01 0.464E+01
   -.446E+02 -.422E+02 -.410E+02   0.468E+02 0.445E+02 0.458E+02   -.219E+01 -.225E+01 -.475E+01
   -.389E+02 -.324E+02 -.455E+02   0.437E+02 0.346E+02 0.477E+02   -.478E+01 -.218E+01 -.223E+01
   0.398E+02 0.448E+02 0.472E+02   -.444E+02 -.471E+02 -.496E+02   0.459E+01 0.234E+01 0.237E+01
   0.446E+02 -.421E+02 -.410E+02   -.468E+02 0.444E+02 0.458E+02   0.219E+01 -.225E+01 -.475E+01
   -.481E+02 0.409E+02 0.431E+02   0.503E+02 -.433E+02 -.477E+02   -.222E+01 0.237E+01 0.465E+01
   0.115E+01 0.133E+02 -.106E+03   -.378E+01 -.134E+02 0.112E+03   0.264E+01 0.114E+00 -.536E+01
   -.285E+02 -.540E+01 0.872E+02   0.321E+02 0.658E+01 -.916E+02   -.360E+01 -.118E+01 0.443E+01
   0.369E+01 -.957E+01 -.109E+03   -.132E+01 0.934E+01 0.115E+03   -.239E+01 0.233E+00 -.551E+01
   0.282E+02 0.525E+01 0.873E+02   -.317E+02 -.642E+01 -.918E+02   0.359E+01 0.116E+01 0.444E+01
   0.212E+01 0.105E+02 -.108E+03   0.319E+00 -.103E+02 0.114E+03   -.246E+01 -.151E+00 -.548E+01
   0.283E+02 -.551E+01 0.871E+02   -.319E+02 0.667E+01 -.915E+02   0.361E+01 -.117E+01 0.443E+01
   0.300E+01 -.151E+02 -.105E+03   -.574E+01 0.153E+02 0.110E+03   0.275E+01 -.235E+00 -.530E+01
   -.287E+02 0.578E+01 0.868E+02   0.323E+02 -.698E+01 -.912E+02   -.362E+01 0.120E+01 0.441E+01
   -.840E+02 0.300E+02 0.509E+01   0.883E+02 -.337E+02 -.650E+01   -.431E+01 0.364E+01 0.142E+01
   0.905E+02 -.256E+02 0.209E+01   -.952E+02 0.289E+02 -.118E+01   0.472E+01 -.328E+01 -.906E+00
   0.252E+01 -.817E+02 0.294E+02   -.371E+01 0.861E+02 -.331E+02   0.119E+01 -.435E+01 0.368E+01
   0.151E+01 0.879E+02 -.251E+02   -.449E+00 -.927E+02 0.283E+02   -.107E+01 0.476E+01 -.316E+01
   -.905E+02 0.256E+02 0.211E+01   0.952E+02 -.289E+02 -.121E+01   -.472E+01 0.328E+01 -.904E+00
   0.839E+02 -.302E+02 0.500E+01   -.882E+02 0.338E+02 -.642E+01   0.432E+01 -.364E+01 0.142E+01
   0.115E+01 -.875E+02 -.254E+02   -.716E-01 0.923E+02 0.286E+02   -.108E+01 -.474E+01 -.319E+01
   0.221E+01 0.820E+02 0.292E+02   -.339E+01 -.864E+02 -.329E+02   0.118E+01 0.437E+01 0.366E+01
   0.846E+02 0.298E+02 0.437E+01   -.890E+02 -.334E+02 -.575E+01   0.436E+01 0.360E+01 0.139E+01
   -.897E+02 -.261E+02 0.139E+01   0.944E+02 0.295E+02 -.455E+00   -.468E+01 -.333E+01 -.939E+00
   -.247E+01 0.817E+02 0.294E+02   0.367E+01 -.861E+02 -.331E+02   -.119E+01 0.436E+01 0.368E+01
   -.161E+01 -.880E+02 -.251E+02   0.550E+00 0.927E+02 0.282E+02   0.106E+01 -.477E+01 -.316E+01
   0.900E+02 0.259E+02 0.164E+01   -.947E+02 -.292E+02 -.722E+00   0.469E+01 0.332E+01 -.923E+00
   -.851E+02 -.295E+02 0.408E+01   0.895E+02 0.331E+02 -.545E+01   -.438E+01 -.358E+01 0.137E+01
   -.220E+01 -.821E+02 0.292E+02   0.338E+01 0.864E+02 -.329E+02   -.118E+01 -.437E+01 0.366E+01
   -.129E+01 0.876E+02 -.253E+02   0.216E+00 -.923E+02 0.285E+02   0.108E+01 0.474E+01 -.319E+01
   -.676E+00 0.273E+02 -.868E+02   -.442E+00 -.307E+02 0.914E+02   0.112E+01 0.337E+01 -.461E+01
   -.319E+01 -.298E+02 0.841E+02   0.432E+01 0.335E+02 -.885E+02   -.113E+01 -.368E+01 0.438E+01
   0.501E+00 -.273E+02 -.868E+02   0.624E+00 0.307E+02 0.914E+02   -.113E+01 -.337E+01 -.461E+01
   0.331E+01 0.298E+02 0.841E+02   -.444E+01 -.335E+02 -.885E+02   0.113E+01 0.368E+01 0.437E+01
   -.276E+01 0.295E+02 0.846E+02   0.387E+01 -.332E+02 -.890E+02   -.111E+01 0.366E+01 0.440E+01
   -.393E+00 -.276E+02 -.864E+02   -.740E+00 0.310E+02 0.910E+02   0.114E+01 -.339E+01 -.459E+01
   0.314E+00 0.275E+02 -.865E+02   0.818E+00 -.309E+02 0.911E+02   -.113E+01 0.339E+01 -.459E+01
   0.289E+01 -.296E+02 0.846E+02   -.400E+01 0.332E+02 -.890E+02   0.111E+01 -.366E+01 0.440E+01
   0.232E+02 -.848E+02 -.649E+01   -.265E+02 0.895E+02 0.561E+01   0.333E+01 -.471E+01 0.889E+00
   -.297E+02 0.806E+02 -.592E+01   0.334E+02 -.849E+02 0.728E+01   -.366E+01 0.432E+01 -.136E+01
   -.711E+02 0.268E+02 0.394E+02   0.744E+02 -.288E+02 -.438E+02   -.336E+01 0.197E+01 0.443E+01
   0.937E+02 0.741E+00 -.244E+02   -.984E+02 0.173E+00 0.276E+02   0.478E+01 -.921E+00 -.319E+01
   0.298E+02 -.805E+02 -.590E+01   -.335E+02 0.848E+02 0.726E+01   0.367E+01 -.431E+01 -.136E+01
   -.231E+02 0.849E+02 -.661E+01   0.264E+02 -.896E+02 0.573E+01   -.331E+01 0.472E+01 0.883E+00
   0.699E+02 0.278E+02 0.399E+02   -.732E+02 -.298E+02 -.443E+02   0.330E+01 0.201E+01 0.445E+01
   -.935E+02 0.471E+00 -.244E+02   0.983E+02 0.461E+00 0.276E+02   -.478E+01 -.940E+00 -.318E+01
   -.295E+02 -.812E+02 -.539E+01   0.331E+02 0.855E+02 0.673E+01   -.362E+01 -.435E+01 -.134E+01
   0.238E+02 0.839E+02 -.562E+01   -.272E+02 -.885E+02 0.469E+01   0.339E+01 0.466E+01 0.931E+00
   0.691E+02 -.285E+02 0.401E+02   -.724E+02 0.306E+02 -.445E+02   0.325E+01 -.206E+01 0.447E+01
   -.935E+02 -.483E+00 -.246E+02   0.982E+02 -.444E+00 0.278E+02   -.477E+01 0.932E+00 -.319E+01
   -.235E+02 -.843E+02 -.599E+01   0.269E+02 0.890E+02 0.509E+01   -.336E+01 -.468E+01 0.907E+00
   0.294E+02 0.814E+02 -.513E+01   -.330E+02 -.857E+02 0.645E+01   0.362E+01 0.436E+01 -.132E+01
   -.727E+02 -.254E+02 0.388E+02   0.762E+02 0.272E+02 -.432E+02   -.345E+01 -.190E+01 0.438E+01
   0.940E+02 -.105E+01 -.241E+02   -.988E+02 0.152E+00 0.273E+02   0.480E+01 0.902E+00 -.316E+01
   -.973E+02 -.456E+01 -.117E+03   0.105E+03 0.503E+01 0.119E+03   -.764E+01 -.486E+00 -.242E+01
   -.731E+02 -.427E+02 -.423E+02   0.735E+02 0.420E+02 0.426E+02   -.420E+00 0.771E+00 -.332E+00
   0.541E+02 0.694E+02 0.646E+02   -.544E+02 -.688E+02 -.650E+02   0.298E+00 -.694E+00 0.433E+00
   0.739E+02 0.431E+02 -.431E+02   -.742E+02 -.424E+02 0.434E+02   0.388E+00 -.709E+00 -.333E+00
   -.542E+02 -.695E+02 0.646E+02   0.545E+02 0.689E+02 -.650E+02   -.299E+00 0.696E+00 0.434E+00
   0.733E+02 -.427E+02 -.425E+02   -.737E+02 0.420E+02 0.428E+02   0.390E+00 0.708E+00 -.323E+00
   -.541E+02 0.695E+02 0.647E+02   0.544E+02 -.688E+02 -.652E+02   -.294E+00 -.697E+00 0.437E+00
   0.541E+02 -.694E+02 0.645E+02   -.543E+02 0.687E+02 -.649E+02   0.296E+00 0.692E+00 0.431E+00
   -.724E+02 0.422E+02 -.422E+02   0.728E+02 -.414E+02 0.425E+02   -.422E+00 -.780E+00 -.340E+00
   -.620E+02 -.341E+02 -.774E+02   0.623E+02 0.345E+02 0.768E+02   -.288E+00 -.329E+00 0.633E+00
   0.545E+02 0.448E+02 0.793E+02   -.548E+02 -.451E+02 -.786E+02   0.326E+00 0.300E+00 -.665E+00
   -.836E+02 -.400E+02 -.413E+02   0.830E+02 0.403E+02 0.415E+02   0.688E+00 -.327E+00 -.220E+00
   0.778E+02 0.425E+02 0.600E+02   -.772E+02 -.427E+02 -.605E+02   -.649E+00 0.265E+00 0.438E+00
   0.614E+02 0.341E+02 -.776E+02   -.617E+02 -.345E+02 0.770E+02   0.281E+00 0.356E+00 0.652E+00
   -.543E+02 -.451E+02 0.795E+02   0.546E+02 0.454E+02 -.788E+02   -.320E+00 -.302E+00 -.663E+00
   0.777E+02 -.425E+02 0.598E+02   -.771E+02 0.428E+02 -.603E+02   -.650E+00 -.267E+00 0.434E+00
   -.838E+02 0.401E+02 -.417E+02   0.831E+02 -.404E+02 0.419E+02   0.682E+00 0.323E+00 -.225E+00
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   -.656E+02 -.166E+03 -.116E+03   0.848E+02 0.170E+03 0.134E+03   -.192E+02 -.363E+01 -.175E+02
   0.854E+02 0.155E+03 0.815E+02   -.106E+03 -.158E+03 -.971E+02   0.208E+02 0.242E+01 0.157E+02
   -.210E+03 0.797E+01 0.170E+03   0.210E+03 -.215E+02 -.193E+03   0.206E+00 0.136E+02 0.234E+02
   0.201E+03 -.769E+02 -.579E+02   -.204E+03 0.932E+02 0.783E+02   0.371E+01 -.163E+02 -.204E+02
   0.510E+02 0.305E+01 -.630E+03   -.884E+02 -.535E+01 0.632E+03   0.374E+02 0.230E+01 -.134E+01
 -----------------------------------------------------------------------------------------------
   -.307E+02 -.161E+01 0.295E+02   0.284E-13 0.426E-12 -.568E-12   0.307E+02 0.161E+01 -.295E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     19.08810      2.61222      0.07532         0.000355     -0.002105      0.002666
     19.08803     16.41301      0.07472         0.000103      0.002760      0.002023
      9.54203      9.51386     16.86920         0.001948     -0.000356      0.001003
      6.94041      0.00055      9.69349         0.002318     -0.000104     -0.002350
     12.14838      0.00105      9.70344        -0.001514      0.000414     -0.001730
      7.17213      9.51385      0.01065         0.010146     -0.001464      0.002731
     11.90704      9.51144      0.02155        -0.006594     -0.002451     -0.000232
     19.08571      0.00029      2.68508         0.001640      0.001281     -0.000288
     19.08716      0.00052     16.98491         0.000066      0.000135     -0.001637
      9.54356      2.59134      9.76360         0.000372      0.000364      0.000142
      9.54300     16.43541      9.76298        -0.000232      0.000075     -0.000859
      9.52908      9.51542      2.78781         0.002855     -0.001293     -0.001484
     14.56383      2.10733      5.14522        -0.001992      0.002033      0.000415
      4.40870     16.98769     14.27997         0.003018     -0.003139      0.004325
      4.52582     16.91902      5.14593         0.001973     -0.000899     -0.003027
     14.67745      2.04448     14.28269        -0.002736      0.003673      0.003531
      4.40945      2.03916     14.27920         0.003913      0.003845      0.004793
     14.56895     16.91800      5.14607        -0.001381     -0.000386      0.002052
      4.52377      2.10744      5.14629         0.003504      0.004636     -0.004551
     14.67480     16.97964     14.28099        -0.000565     -0.002559      0.002823
     11.43186      5.04898      5.12387        -0.001279     -0.005968     -0.004809
      7.42652     13.92135     14.21495         0.000314      0.002077      0.001651
     14.45482      5.10999      2.06530        -0.006262     -0.002759     -0.001758
      4.44892     13.94253     17.30929         0.002078      0.000128      0.002631
      7.64862     13.96550      5.11407        -0.002168      0.004210      0.001543
     11.66037      5.11164     14.22114         0.000087     -0.002202      0.003144
      4.62553      5.10183      2.05827         0.007664      0.002327      0.000440
     14.64181     13.93856     17.31416        -0.002352      0.000965      0.003701
      7.42778      5.10499     14.21671        -0.000150     -0.000881      0.002584
     11.42941     13.98471      5.12219        -0.000813      0.006273     -0.002806
      4.62126     13.92022      2.06148         0.003538     -0.001088      0.001795
     14.63985      5.08717     17.31426        -0.001495     -0.000687      0.003224
      7.64998      5.05701      5.11472         0.001301     -0.004615      0.000252
     11.65779     13.91214     14.22559         0.000801      0.004342      0.003161
      4.44936      5.08290     17.31020         0.001045      0.000522      0.003737
     14.45051     13.92020      2.06231        -0.002679      0.006392     -0.001858
     10.75204      7.19027      4.48931         0.001972     -0.005677     -0.006571
      8.47541     12.17111     15.30208        -0.002722     -0.003589      0.005626
      8.24495     11.75612      4.51786        -0.008588     -0.000210     -0.008487
     10.61458      6.86379     15.30811         0.002443      0.000501      0.006291
      8.27527      7.24276      4.50639        -0.013507      0.008078     -0.003317
     10.60813     12.16478     15.32287        -0.000102      0.001923      0.005221
     10.71343     11.87764      4.46486         0.000845      0.008146     -0.007891
      8.48166      6.85034     15.31093        -0.001822      0.002688      0.008799
     13.57240      1.06077      6.91586        -0.008640      0.004087      0.001683
      5.27861     17.87135     12.33752         0.000246      0.001270     -0.004083
     16.34506      4.09939      1.08448         0.000615     -0.004509      0.002378
      2.63709     14.77588     18.26549        -0.001498      0.004907     -0.000270
     13.81080      1.16149     12.34178        -0.001800      0.000320     -0.001484
      5.51614     17.95982      6.91064         0.008492     -0.000734      0.001236
      2.64295      4.24000     18.27288         0.000010     -0.006512      0.001441
     16.34950     14.91770      1.08906         0.001318      0.004526      0.006209
      5.49785      1.07719      6.91915         0.006763      0.002299      0.002803
     13.79009     17.87765     12.35444        -0.005963      0.002088     -0.000789
      2.73988     14.92878      1.08577        -0.001538      0.004148      0.000516
     16.45279      4.25235     18.26678         0.002506     -0.004171      0.000988
      5.29295      1.14502     12.34377         0.003994     -0.001553     -0.001982
     13.60064     17.95028      6.93086        -0.002955     -0.005922      0.002492
      2.73594      4.10471      1.09182        -0.002102     -0.002249      0.000231
     16.44722     14.78362     18.27339         0.001604      0.006622      0.001785
     16.36394      1.15557      4.23813        -0.001526      0.002001     -0.002112
      2.64001     17.99145     15.39118        -0.000800     -0.001190      0.004849
      2.72190     17.87604      4.23551        -0.001668     -0.002137     -0.000753
     16.44476      1.03628     15.39272        -0.001180      0.003029      0.006046
      2.63423      1.04188     15.37911        -0.001487      0.003596      0.002904
     16.36027     17.87581      4.22921         0.000537      0.002730     -0.002402
      2.72340      1.14382      4.22897         0.003989      0.004571     -0.002320
     16.45016     17.98150     15.37931         0.000485     -0.003738      0.002455
     10.65370      4.22927      7.10556         0.001970     -0.002028      0.003307
      8.46607     14.96998     12.49984        -0.003807      0.010244     -0.000080
     13.02315      6.60569      0.84885        -0.003171      0.002236      0.000452
      5.29731     12.10674     18.22025         0.003859     -0.004993     -0.000237
     10.61993      4.05949     12.50241         0.003313     -0.007442     -0.000367
      8.43394     14.79110      7.10280        -0.005658      0.000337      0.002954
      6.07725      6.58593      0.82756         0.006975     -0.004759     -0.006749
     13.78919     12.11207     18.23809        -0.002532     -0.006054     -0.004398
      8.45748      4.07194     12.49355        -0.004850     -0.007311     -0.001889
     10.63639     14.82292      7.09137        -0.000828      0.006297      0.002266
      6.08535     12.45211      0.82271         0.009759      0.001802     -0.004800
     13.78524      6.91855     18.23460        -0.002095      0.002215     -0.000848
      8.44690      4.21791      7.09463        -0.002280     -0.004450      0.001151
     10.63046     14.94442     12.49102         0.005005      0.003993     -0.002034
     13.05535     12.40155      0.86185        -0.004966     -0.008598      0.003658
      5.28943      6.92742     18.21343         0.003055      0.002921      0.001648
     10.43645      9.58240      5.06005         0.011626     -0.022482      0.004140
     12.87078      5.21970      3.53040        -0.009566      0.003708     -0.003177
      6.00189     13.79055     15.82877         0.002280     -0.005259      0.001775
      6.20350     13.80118      3.52659         0.004638     -0.010443     -0.011527
     13.08574      5.24101     15.83517        -0.001077      0.000476     -0.001699
      6.20878      5.22065      3.52330         0.003541      0.003940     -0.003028
     13.08484     13.78463     15.83787         0.000076     -0.001647     -0.001361
      6.00253      5.23605     15.82987         0.000146      0.002830      0.000254
     12.86782     13.81305      3.52806        -0.008921     -0.001036     -0.008130
     12.94284      3.51685      5.28857        -0.006234     -0.005510      0.007841
      5.98450     15.52358     14.10157         0.001693      0.000633     -0.000505
     14.64568      3.52460      3.52335         0.004351     -0.007226     -0.004992
      4.28033     15.52072     15.85814        -0.004170      0.001360      0.000640
      6.14363     15.50494      5.28445        -0.001495      0.000148      0.003964
     13.10231      3.50946     14.10544        -0.000167      0.000121      0.000936
      4.28129      3.50522     15.85848        -0.004702     -0.000469     -0.000362
     14.64683     15.50260      3.52298         0.002381      0.007634     -0.005156
      6.14385      3.51954      5.28406         0.000741     -0.001343      0.005314
     13.10026     15.51411     14.10584         0.001011      0.001018      0.002793
      4.43835     15.50500      3.52144        -0.002095      0.004984     -0.001120
     14.80694      3.51003     15.86152         0.009835      0.000351      0.003078
      5.98566      3.50298     14.10230         0.000275     -0.002383     -0.000808
     12.94399     15.51293      5.28827        -0.005120      0.003071      0.004592
      4.43922      3.52037      3.52087        -0.002733     -0.005252     -0.003261
     14.80656     15.51499     15.86067         0.006574      0.000020      0.000317
     14.09074      2.97757      4.69086         0.002558     -0.003247     -0.000705
      4.84756     16.08466     14.70514        -0.003047      0.014853     -0.002427
      4.99612     16.04843      4.68922        -0.004048      0.005529     -0.003581
     14.23922      2.94757     14.70832        -0.000815     -0.015295     -0.003813
      4.84853      2.94171     14.70523         0.000203     -0.012918     -0.003836
     14.09349     16.04942      4.69122         0.005827      0.006833     -0.001514
      4.99571      2.97703      4.68912        -0.005052     -0.005507     -0.002471
     14.23746     16.07668     14.70765        -0.003059      0.013397     -0.005967
     12.34270      4.63535      4.69108        -0.008662     -0.000055      0.003508
      6.54467     14.36956     14.67267         0.001883      0.002080     -0.000661
     14.02636      4.65539      2.95954         0.006093     -0.000089     -0.008606
      4.86812     14.37435     16.40184         0.003441      0.004264      0.003446
      6.73789     14.38395      4.68564         0.004491     -0.003961      0.001674
     12.54263      4.66327     14.67808        -0.003803     -0.003014     -0.000421
      5.05550      4.65088      2.95363        -0.004334      0.001114     -0.002552
     14.22040     14.36905     16.40711        -0.009068      0.004864      0.002596
      6.54568      4.65686     14.67402         0.002056      0.000334     -0.000370
     12.34076     14.39702      4.68930        -0.008626      0.000556      0.002834
      5.05179     14.37244      2.95592        -0.005324     -0.000731     -0.000281
     14.21998      4.65631     16.40665        -0.007495     -0.002935      0.003409
      6.74027      4.63869      4.68421         0.005466      0.002388      0.002335
     12.54106     14.36088     14.68033        -0.007005      0.001067      0.003204
      4.86884      4.65152     16.40270         0.004014     -0.003697      0.002812
     14.02473     14.37444      2.95793         0.004238      0.001464     -0.008887
     12.21065      6.39087      2.93748        -0.000353     -0.006513     -0.002854
      6.61315     12.63008     16.46739        -0.005268      0.008147     -0.002614
      6.85515     12.62665      2.93213         0.007350      0.004508      0.003673
     12.47401      6.40022     16.47665         0.004039     -0.011382     -0.005860
      6.86389      6.39369      2.92923         0.005197     -0.004986      0.002113
     12.47306     12.62735     16.48290         0.004594      0.011560     -0.004152
     12.20777     12.64364      2.93326        -0.004773      0.005550     -0.003078
      6.61292      6.39729     16.46828        -0.004497     -0.008690     -0.000794
     12.37279      2.91489      6.49494        -0.004529      0.005668     -0.006214
      6.59232     16.13959     12.92015        -0.003017     -0.001251      0.006275
     15.84217      2.91373      2.92883        -0.009770      0.001224      0.003850
      3.12607     16.11678     16.52247         0.008841     -0.003660      0.000015
     12.49512      2.89275     12.92376         0.001160      0.002860      0.007301
      6.71629     16.10608      6.49022         0.000695     -0.001745     -0.003490
      3.12664      2.90842     16.52146         0.011385      0.004668     -0.000320
     15.84323     16.11154      2.92746        -0.008917     -0.001734      0.005245
      6.71482      2.91809      6.49048         0.002137      0.000838     -0.005009
     12.49150     16.12966     12.92420        -0.000159     -0.001638      0.008549
      3.24274     16.11725      2.92786         0.004738      0.001587      0.003850
     15.96113      2.91208     16.52435        -0.008955      0.003820      0.001444
      6.59428      2.88809     12.92066         0.000225      0.004770      0.006491
     12.37645     16.11566      6.49517        -0.005801     -0.010395     -0.009535
      3.24258      2.90895      2.92781         0.006032     -0.000560      0.004430
     15.96095     16.11395     16.52204        -0.008052     -0.001611     -0.000132
     11.22782      7.22152      3.51539        -0.006664      0.005609     -0.002622
      7.79690     11.96531     16.12401         0.013811     -0.004394      0.000217
      7.81163     11.77403      3.52383         0.001930     -0.004016      0.002500
     11.29105      7.06627     16.13251        -0.013541      0.005168     -0.001221
      7.82985      7.23807      3.51771        -0.001089      0.009941     -0.000105
     11.28784     11.96235     16.14449        -0.012991     -0.005358      0.000608
     11.20843     11.82719      3.50149        -0.008775     -0.008058     -0.001854
      7.79968      7.05910     16.12924         0.013612      0.007255      0.002860
     12.76902      1.74646      7.16649        -0.000190     -0.009092      0.001146
      6.15639     17.25159     12.17950         0.001811      0.002130     -0.003107
     16.55314      3.28852      1.77644         0.002321      0.001143     -0.006527
      2.44687     15.66162     17.66646         0.004538     -0.000949     -0.004514
     12.93233      1.78052     12.18396        -0.001964     -0.003175     -0.002179
      6.32006     17.27481      7.16137         0.001472      0.012657     -0.000972
      2.44996      3.35817     17.66904         0.001541     -0.001776     -0.002792
     16.55577     15.73194      1.77772         0.001274     -0.002365     -0.007705
      6.30951      1.75476      7.16539        -0.001011     -0.011304      0.002660
     12.91907     17.24977     12.19044        -0.002024      0.004932     -0.002582
      2.53138     15.74042      1.77662        -0.003960     -0.001473     -0.008893
     16.64153      3.36618     17.66799        -0.003705     -0.001990     -0.006725
      6.16553      1.77142     12.18285        -0.001752     -0.007468     -0.002412
     12.78602     17.27512      7.17370         0.003064      0.010905      0.004732
      2.52917      3.28975      1.77924        -0.000478      0.005124     -0.011586
     16.63872     15.66577     17.66954        -0.003508      0.000034     -0.004213
     16.56182      1.78996      3.37904         0.000642     -0.005044      0.000895
      2.44509     17.29778     16.20240        -0.007171      0.007554      0.003695
      2.52268     17.24052      3.37764        -0.001017      0.004833      0.000135
     16.64045      1.73004     16.20379         0.005037     -0.007283      0.002948
      2.44247      1.73105     16.19497        -0.007757     -0.007123      0.003502
     16.56086     17.23798      3.37343         0.002621      0.005580     -0.002551
      2.52379      1.78315      3.37398        -0.001362     -0.004550     -0.001051
     16.64310     17.29252     16.19509         0.006686      0.007241      0.002939
     11.28057      3.35637      7.25982        -0.004250     -0.000985      0.005281
      7.77698     15.77396     12.25973         0.014836     -0.002945     -0.001054
     12.39565      6.95054      1.66381         0.002210     -0.005726     -0.007711
      6.18331     11.93934     17.61421         0.000467     -0.008317      0.010921
     11.31011      3.25639     12.26267        -0.013421      0.003395     -0.002219
      7.80812     15.66505      7.25578         0.007564     -0.000980      0.005061
      6.69322      6.93975      1.64726         0.004959     -0.001229      0.006929
     12.90335     11.94147     17.63270        -0.001112     -0.006364      0.002321
      7.77453      3.26171     12.25689         0.012401      0.007389      0.000327
     11.27466     15.68609      7.25301        -0.008078      0.002783      0.003574
      6.69314     12.09015      1.64503         0.008267      0.002530      0.010186
     12.90088      7.08768     17.62670        -0.001123      0.005953      0.006049
      7.81320      3.35045      7.25176         0.007095     -0.001646      0.004759
     11.31271     15.75613     12.25752        -0.007895     -0.007291     -0.001537
     12.41148     12.06889      1.66916         0.000348      0.001399     -0.002750
      6.17889      7.09137     17.61156        -0.000280      0.007207      0.012834
     10.89561      8.19067      2.64523        -0.008097     -0.002949     -0.007911
      8.04598     10.96182     16.98940         0.002570     -0.001416      0.005005
      8.15721     10.82406      2.64252         0.000776     -0.005256     -0.002794
     11.03977      8.06728     16.99993        -0.001961      0.001519      0.004367
      8.16992      8.19415      2.64077         0.001225      0.004606     -0.006762
     11.03881     10.96270     17.01453        -0.002609     -0.001295      0.000950
     10.88491     10.85014      2.63658        -0.005876     -0.000846     -0.004056
      8.04658      8.06407     16.99390         0.003397      0.000222      0.010417
     11.98706      1.52052      8.24269        -0.000470      0.000044      0.002016
      7.00050     17.51132     11.16052        -0.000739      0.004154     -0.004058
     17.61020      2.47280      1.57308         0.000482     -0.001159     -0.003223
      1.44118     16.49747     17.98706        -0.004196      0.005165      0.002670
     12.08853      1.51900     11.16517        -0.001476     -0.003770     -0.002136
      7.10185     17.50191      8.23738         0.004815     -0.000481      0.002515
      1.44262      2.52252     17.98608        -0.002735     -0.005484      0.002924
     17.61198     16.54779      1.57201         0.001141      0.001349     -0.002053
      7.09199      1.52295      8.23952         0.001088     -0.001120      0.001033
     12.07584     17.50669     11.16954        -0.003968      0.004276     -0.002411
      1.47325     16.55468      1.57337        -0.002795      0.002780     -0.002690
     17.64620      2.52890     17.98802         0.002359     -0.003911      0.003345
      7.00961      1.51618     11.16237         0.001775     -0.003987     -0.002272
     12.00257     17.50703      8.24689         0.000715      0.000714      0.002911
      1.47170      2.47550      1.57378        -0.002183      0.000063     -0.001444
     17.64466     16.50315     17.98610         0.002815      0.006209      0.002287
     17.61479      1.53373      2.57633         0.002844     -0.002127     -0.004732
      1.44110     17.52031     17.07415        -0.003220      0.002281      0.001679
      1.46839     17.49465      2.57570        -0.004518      0.002217     -0.002641
     17.64449      1.50617     17.07511         0.001316     -0.002367      0.001424
      1.43923      1.50564     17.06648        -0.003641     -0.001578     -0.000331
     17.61449     17.49171      2.57067         0.004525      0.003399     -0.005561
      1.46873      1.53131      2.57203        -0.001157     -0.000419     -0.001950
     17.64614     17.51980     17.06634         0.002682      0.002209     -0.001068
     11.05621      2.52898      8.29957        -0.000326     -0.000426      0.003151
      8.01566     16.58806     11.21116        -0.001415      0.005343     -0.003099
     11.60768      8.04190      1.49617        -0.000521      0.005288     -0.003620
      7.04034     10.94751     17.92079         0.003306     -0.001055      0.005107
     11.07231      2.44142     11.21451         0.000417     -0.004779     -0.000771
      8.03283     16.49326      8.29518         0.001986     -0.000845      0.003710
      7.47756      8.03545      1.48140         0.008140      0.001971     -0.009764
     12.04611     10.95120     17.94387        -0.002580     -0.003917      0.000280
      8.01707      2.44800     11.20937         0.000088     -0.004306     -0.002815
     11.05661     16.51235      8.29546        -0.000896      0.003607      0.004033
      7.47575     10.99309      1.47844         0.017189     -0.000431     -0.010478
     12.04315      8.07909     17.93377        -0.001806      0.001862      0.004369
      8.03319      2.52227      8.29263         0.001398     -0.002214      0.002124
     11.07021     16.57240     11.21190        -0.001738      0.003288     -0.001954
     11.61985     10.98070      1.49990        -0.003764     -0.002426     -0.001870
      7.03632      8.08205     17.92032         0.002159      0.000335      0.008852
      9.50344      9.52293      4.77962         0.026472     -0.003015     -0.012836
 -----------------------------------------------------------------------------------
    total drift:                               -0.000524      0.001346      0.003277


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.63559675 eV

  energy  without entropy=    -1799.63559675  energy(sigma->0) =    -1799.63559675
 


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


    POTLOK:  cpu time    0.4783: real time    0.4796


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


 stress matrix after NEB project (eV)
      0.72008      0.02884     -0.09928
      0.02884      0.37517      0.00432
     -0.09928      0.00432     -1.53778
  FORCES: max atom, RMS     0.029574    0.008290
  FORCE total and by dimension    0.132123    0.026472
  Stress total and by dimension    1.745123    1.537782
 writing wavefunctions
     LOOP+:  cpu time   96.0392: real time   96.5333
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.157   0.156   0.054   0.367
  2        0.157   0.156   0.054   0.367
  3        0.163   0.165   0.058   0.386
  4        0.157   0.154   0.053   0.364
  5        0.157   0.154   0.053   0.364
  6        0.156   0.155   0.054   0.365
  7        0.156   0.156   0.054   0.367
  8        0.153   0.148   0.050   0.352
  9        0.162   0.164   0.058   0.385
 10        0.157   0.155   0.054   0.366
 11        0.157   0.155   0.054   0.366
 12        0.486   0.691   8.232   9.409
 13        0.652   0.046   0.000   0.697
 14        0.651   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.697
 16        0.651   0.045   0.000   0.696
 17        0.651   0.045   0.000   0.696
 18        0.652   0.046   0.000   0.698
 19        0.652   0.046   0.000   0.697
 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   0.695
 24        0.653   0.046   0.000   0.699
 25        0.650   0.046   0.000   0.696
 26        0.651   0.045   0.000   0.696
 27        0.650   0.045   0.000   0.695
 28        0.653   0.046   0.000   0.699
 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   0.695
 32        0.653   0.046   0.000   0.699
 33        0.650   0.046   0.000   0.696
 34        0.651   0.045   0.000   0.696
 35        0.653   0.046   0.000   0.699
 36        0.650   0.045   0.000   0.695
 37        0.640   0.049   0.000   0.689
 38        0.648   0.047   0.000   0.695
 39        0.638   0.049   0.000   0.686
 40        0.648   0.047   0.000   0.695
 41        0.638   0.049   0.000   0.687
 42        0.648   0.047   0.000   0.695
 43        0.641   0.049   0.000   0.689
 44        0.648   0.047   0.000   0.695
 45        0.648   0.047   0.000   0.695
 46        0.648   0.047   0.000   0.694
 47        0.647   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.695
 51        0.648   0.047   0.000   0.695
 52        0.647   0.047   0.000   0.694
 53        0.649   0.047   0.000   0.695
 54        0.647   0.047   0.000   0.694
 55        0.647   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.695
 59        0.647   0.047   0.000   0.694
 60        0.648   0.047   0.000   0.695
 61        0.648   0.047   0.000   0.695
 62        0.649   0.047   0.000   0.696
 63        0.648   0.047   0.000   0.695
 64        0.649   0.047   0.000   0.696
 65        0.649   0.047   0.000   0.696
 66        0.648   0.047   0.000   0.695
 67        0.648   0.047   0.000   0.695
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.695
 70        0.648   0.047   0.000   0.695
 71        0.645   0.048   0.000   0.693
 72        0.647   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.648   0.047   0.000   0.695
 75        0.645   0.048   0.000   0.693
 76        0.647   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.645   0.048   0.000   0.693
 80        0.647   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.695
 82        0.648   0.047   0.000   0.695
 83        0.645   0.048   0.000   0.693
 84        0.647   0.047   0.000   0.694
 85        0.633   0.118   0.000   0.751
 86        0.858   1.764   0.000   2.623
 87        0.862   1.777   0.000   2.638
 88        0.859   1.764   0.000   2.623
 89        0.861   1.776   0.000   2.637
 90        0.858   1.764   0.000   2.622
 91        0.861   1.776   0.000   2.637
 92        0.862   1.776   0.000   2.638
 93        0.859   1.765   0.000   2.623
 94        0.860   1.770   0.000   2.630
 95        0.859   1.767   0.000   2.626
 96        0.858   1.763   0.000   2.621
 97        0.861   1.775   0.000   2.637
 98        0.860   1.770   0.000   2.630
 99        0.859   1.766   0.000   2.626
100        0.861   1.775   0.000   2.637
101        0.858   1.763   0.000   2.621
102        0.860   1.770   0.000   2.630
103        0.859   1.766   0.000   2.625
104        0.858   1.763   0.000   2.622
105        0.861   1.775   0.000   2.637
106        0.859   1.767   0.000   2.626
107        0.860   1.770   0.000   2.630
108        0.858   1.763   0.000   2.621
109        0.861   1.775   0.000   2.637
110        0.865   1.779   0.000   2.644
111        0.864   1.778   0.000   2.641
112        0.865   1.778   0.000   2.644
113        0.864   1.778   0.000   2.642
114        0.864   1.778   0.000   2.641
115        0.865   1.779   0.000   2.644
116        0.865   1.779   0.000   2.644
117        0.864   1.778   0.000   2.642
118        0.865   1.778   0.000   2.644
119        0.864   1.779   0.000   2.643
120        0.863   1.772   0.000   2.634
121        0.867   1.787   0.000   2.654
122        0.865   1.778   0.000   2.643
123        0.864   1.778   0.000   2.642
124        0.863   1.772   0.000   2.634
125        0.867   1.787   0.000   2.654
126        0.864   1.779   0.000   2.643
127        0.865   1.779   0.000   2.644
128        0.863   1.772   0.000   2.635
129        0.867   1.787   0.000   2.654
130        0.865   1.778   0.000   2.643
131        0.864   1.778   0.000   2.642
132        0.867   1.787   0.000   2.654
133        0.863   1.772   0.000   2.635
134        0.859   1.789   0.000   2.648
135        0.862   1.802   0.000   2.664
136        0.859   1.789   0.000   2.648
137        0.862   1.801   0.000   2.663
138        0.858   1.789   0.000   2.647
139        0.862   1.801   0.000   2.663
140        0.859   1.790   0.000   2.649
141        0.862   1.802   0.000   2.663
142        0.860   1.797   0.000   2.658
143        0.860   1.796   0.000   2.656
144        0.858   1.791   0.000   2.650
145        0.862   1.802   0.000   2.664
146        0.860   1.796   0.000   2.656
147        0.860   1.797   0.000   2.657
148        0.862   1.802   0.000   2.664
149        0.859   1.792   0.000   2.650
150        0.860   1.797   0.000   2.657
151        0.860   1.796   0.000   2.656
152        0.859   1.792   0.000   2.650
153        0.862   1.802   0.000   2.664
154        0.860   1.796   0.000   2.656
155        0.860   1.798   0.000   2.658
156        0.859   1.791   0.000   2.650
157        0.862   1.802   0.000   2.664
158        0.867   1.770   0.000   2.637
159        0.868   1.776   0.000   2.644
160        0.868   1.771   0.000   2.639
161        0.868   1.776   0.000   2.644
162        0.868   1.771   0.000   2.638
163        0.868   1.776   0.000   2.644
164        0.867   1.771   0.000   2.638
165        0.868   1.776   0.000   2.643
166        0.867   1.771   0.000   2.638
167        0.867   1.771   0.000   2.638
168        0.866   1.769   0.000   2.636
169        0.867   1.773   0.000   2.640
170        0.867   1.771   0.000   2.638
171        0.867   1.771   0.000   2.639
172        0.867   1.773   0.000   2.640
173        0.867   1.770   0.000   2.636
174        0.867   1.772   0.000   2.639
175        0.867   1.771   0.000   2.637
176        0.867   1.770   0.000   2.636
177        0.867   1.773   0.000   2.640
178        0.867   1.771   0.000   2.638
179        0.867   1.772   0.000   2.639
180        0.867   1.770   0.000   2.637
181        0.867   1.773   0.000   2.640
182        0.867   1.769   0.000   2.635
183        0.868   1.777   0.000   2.644
184        0.867   1.769   0.000   2.636
185        0.868   1.776   0.000   2.644
186        0.868   1.777   0.000   2.645
187        0.867   1.769   0.000   2.636
188        0.867   1.769   0.000   2.635
189        0.868   1.777   0.000   2.645
190        0.868   1.773   0.000   2.640
191        0.867   1.772   0.000   2.639
192        0.866   1.767   0.000   2.633
193        0.867   1.774   0.000   2.641
194        0.867   1.772   0.000   2.639
195        0.867   1.772   0.000   2.640
196        0.866   1.765   0.000   2.631
197        0.867   1.773   0.000   2.640
198        0.867   1.772   0.000   2.640
199        0.867   1.773   0.000   2.640
200        0.866   1.765   0.000   2.631
201        0.867   1.773   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.867   1.772   0.000   2.639
204        0.866   1.767   0.000   2.633
205        0.867   1.774   0.000   2.641
206        1.233   2.626   0.000   3.859
207        1.244   2.625   0.000   3.869
208        1.233   2.630   0.000   3.863
209        1.244   2.625   0.000   3.869
210        1.233   2.629   0.000   3.863
211        1.244   2.625   0.000   3.869
212        1.233   2.626   0.000   3.859
213        1.244   2.625   0.000   3.869
214        1.243   2.616   0.000   3.859
215        1.244   2.618   0.000   3.861
216        1.243   2.615   0.000   3.858
217        1.244   2.621   0.000   3.865
218        1.244   2.618   0.000   3.861
219        1.243   2.616   0.000   3.859
220        1.244   2.620   0.000   3.864
221        1.243   2.616   0.000   3.859
222        1.243   2.617   0.000   3.860
223        1.244   2.617   0.000   3.860
224        1.243   2.616   0.000   3.859
225        1.244   2.621   0.000   3.865
226        1.244   2.617   0.000   3.861
227        1.243   2.617   0.000   3.860
228        1.243   2.616   0.000   3.859
229        1.244   2.620   0.000   3.865
230        1.243   2.613   0.000   3.857
231        1.244   2.624   0.000   3.868
232        1.243   2.614   0.000   3.857
233        1.244   2.624   0.000   3.868
234        1.244   2.624   0.000   3.869
235        1.243   2.613   0.000   3.857
236        1.243   2.614   0.000   3.857
237        1.244   2.624   0.000   3.868
238        1.244   2.619   0.000   3.862
239        1.243   2.617   0.000   3.861
240        1.243   2.622   0.000   3.865
241        1.244   2.622   0.000   3.866
242        1.243   2.617   0.000   3.860
243        1.244   2.618   0.000   3.862
244        1.242   2.621   0.000   3.864
245        1.244   2.622   0.000   3.867
246        1.243   2.618   0.000   3.861
247        1.244   2.618   0.000   3.861
248        1.242   2.622   0.000   3.864
249        1.244   2.622   0.000   3.866
250        1.244   2.617   0.000   3.861
251        1.243   2.618   0.000   3.861
252        1.243   2.622   0.000   3.865
253        1.244   2.622   0.000   3.866
254        1.574   3.442   0.000   5.016
------------------------------------------------
tot      214.413 348.381   8.828 571.622
 


 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        0.007   0.039   0.507   0.553
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000   0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000   0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.000   0.000   0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000  -0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000  -0.000   0.000   0.000
 53        0.000  -0.000   0.000   0.000
 54        0.000  -0.000   0.000   0.000
 55        0.000  -0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000  -0.000
 58        0.000  -0.000   0.000   0.000
 59        0.000  -0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000  -0.000   0.000   0.000
 62        0.000  -0.000   0.000   0.000
 63        0.000  -0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65        0.000  -0.000   0.000   0.000
 66        0.000  -0.000   0.000   0.000
 67        0.000  -0.000   0.000   0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000  -0.000   0.000   0.000
 70       -0.000   0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000  -0.000
 74        0.000  -0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000  -0.000
 78        0.000  -0.000   0.000   0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000  -0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000   0.000   0.000   0.000
 85       -0.005   0.004   0.000  -0.001
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134       -0.000   0.001   0.000   0.001
135        0.000   0.000   0.000   0.000
136       -0.000   0.001   0.000   0.001
137        0.000   0.000   0.000   0.000
138       -0.000   0.001   0.000   0.001
139        0.000   0.000   0.000   0.000
140       -0.000   0.001   0.000   0.001
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146       -0.000  -0.000   0.000  -0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158       -0.000  -0.002   0.000  -0.002
159        0.000   0.000   0.000   0.000
160       -0.000  -0.002   0.000  -0.002
161        0.000  -0.000   0.000   0.000
162       -0.000  -0.002   0.000  -0.002
163        0.000  -0.000   0.000   0.000
164       -0.000  -0.002   0.000  -0.002
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169        0.000  -0.000   0.000  -0.000
170        0.000   0.000   0.000   0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000  -0.000   0.000  -0.000
173       -0.000  -0.000   0.000  -0.000
174       -0.000  -0.000   0.000  -0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181        0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191        0.000   0.000   0.000   0.000
192        0.000   0.001   0.000   0.001
193        0.000   0.000   0.000   0.000
194       -0.000   0.000   0.000   0.000
195       -0.000  -0.000   0.000  -0.000
196        0.000   0.001   0.000   0.001
197        0.000   0.000   0.000   0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.001   0.000   0.001
201        0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.000
203       -0.000  -0.000   0.000  -0.000
204        0.000   0.001   0.000   0.002
205        0.000   0.000   0.000   0.000
206        0.001   0.002   0.000   0.002
207        0.000   0.000   0.000   0.000
208       -0.000  -0.002   0.000  -0.002
209        0.000   0.000   0.000   0.000
210       -0.000  -0.002   0.000  -0.002
211        0.000   0.000   0.000   0.000
212        0.001   0.002   0.000   0.003
213        0.000   0.000   0.000   0.000
214       -0.000  -0.000   0.000  -0.000
215        0.000  -0.000   0.000  -0.000
216        0.000   0.000   0.000   0.000
217        0.000  -0.000   0.000   0.000
218        0.000  -0.000   0.000  -0.000
219       -0.000  -0.000   0.000  -0.000
220        0.000   0.000   0.000   0.000
221        0.000   0.000   0.000   0.000
222       -0.000  -0.000   0.000  -0.000
223        0.000   0.000   0.000   0.000
224        0.000   0.000   0.000   0.000
225        0.000  -0.000   0.000  -0.000
226        0.000  -0.000   0.000  -0.000
227       -0.000  -0.000   0.000  -0.000
228        0.000   0.000   0.000   0.000
229        0.000   0.000   0.000   0.000
230       -0.000  -0.000   0.000  -0.000
231       -0.000   0.000   0.000   0.000
232       -0.000  -0.000   0.000  -0.000
233        0.000   0.000   0.000   0.000
234        0.000   0.000   0.000   0.000
235       -0.000  -0.000   0.000  -0.000
236       -0.000  -0.000   0.000  -0.000
237        0.000  -0.000   0.000   0.000
238        0.000   0.000   0.000   0.000
239       -0.000  -0.000   0.000  -0.000
240        0.002   0.003   0.000   0.005
241       -0.000  -0.000   0.000  -0.000
242       -0.000  -0.000   0.000  -0.000
243        0.000   0.000   0.000   0.000
244        0.002   0.004   0.000   0.006
245       -0.000  -0.000   0.000  -0.000
246       -0.000  -0.000   0.000  -0.000
247        0.000   0.000   0.000   0.000
248        0.002   0.004   0.000   0.006
249       -0.000  -0.000   0.000  -0.000
250        0.000   0.000   0.000   0.000
251       -0.000  -0.000   0.000  -0.000
252        0.002   0.003   0.000   0.005
253       -0.000  -0.000   0.000  -0.000
254        0.006   0.284   0.000   0.289
------------------------------------------------
tot        0.015   0.344   0.507   0.866
 

 total amount of memory used by VASP on root node   198749. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      46865. kBytes
   fftplans  :      15529. kBytes
   grid      :      55185. kBytes
   one-center:        404. kBytes
   wavefun   :      50766. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      194.381
                            User time (sec):      191.823
                          System time (sec):        2.557
                         Elapsed time (sec):      196.620
  
                   Maximum memory used (kb):      527200.
                   Average memory used (kb):           0.
  
                          Minor page faults:       118137
                          Major page faults:            8
                 Voluntary context switches:         8514
