 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  12:44:12
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  2       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
 
 
 POSCAR: Mg Cu  H  C  N                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.863  1.000  0.996- 227 2.10 224 2.10 215 2.11 219 2.11   9 3.65
   2  0.137  0.000  0.997- 220 2.10 216 2.10 223 2.11 228 2.11   9 3.65
   3  0.500  0.500  0.133- 208 2.10 206 2.10 210 2.10 212 2.10   6 3.56   7 3.56
   4  1.000  0.635  0.501- 214 2.10 225 2.11 221 2.11 218 2.11
   5  1.000  0.365  0.501- 217 2.10 222 2.11 226 2.11 213 2.11
   6  0.500  0.627  0.999- 247 2.11 252 2.11 243 2.11 240 2.11   3 3.56
   7  0.500  0.373  0.999- 239 2.11 244 2.11 251 2.11 248 2.11   3 3.56
   8  1.000  1.000  0.862- 231 2.12 229 2.12 234 2.12 235 2.12
   9  0.000  0.000  0.128- 233 2.10 236 2.10 230 2.10 232 2.10   2 3.65   1 3.65
  10  0.865  0.500  0.498- 237 2.10 245 2.11 249 2.11 241 2.11
  11  0.135  0.500  0.498- 242 2.10 250 2.11 246 2.11 238 2.11
  12  0.500  0.500  0.862- 209 1.99 211 1.99 207 1.99 205 1.99
  13  0.890  0.236  0.734- 109 1.09
  14  0.108  0.769  0.265- 110 1.09
  15  0.110  0.764  0.734- 111 1.09
  16  0.892  0.231  0.265- 112 1.09
  17  0.892  0.768  0.265- 113 1.09
  18  0.110  0.236  0.734- 114 1.09
  19  0.890  0.764  0.734- 115 1.09
  20  0.108  0.232  0.265- 116 1.09
  21  0.737  0.400  0.738- 117 1.09
  22  0.268  0.611  0.269- 118 1.09
  23  0.734  0.240  0.894- 119 1.09
  24  0.267  0.767  0.109- 120 1.09
  25  0.263  0.600  0.738- 121 1.09
  26  0.732  0.389  0.269- 122 1.09
  27  0.734  0.759  0.894- 123 1.09
  28  0.267  0.233  0.109- 124 1.09
  29  0.732  0.611  0.269- 125 1.09
  30  0.263  0.399  0.738- 126 1.09
  31  0.266  0.760  0.894- 127 1.09
  32  0.733  0.233  0.109- 128 1.09
  33  0.737  0.600  0.738- 129 1.09
  34  0.268  0.389  0.269- 130 1.09
  35  0.733  0.767  0.109- 131 1.09
  36  0.266  0.241  0.894- 132 1.09
  37  0.629  0.436  0.773- 157 1.09
  38  0.359  0.556  0.213- 158 1.09
  39  0.371  0.564  0.773- 159 1.09
  40  0.641  0.444  0.213- 160 1.09
  41  0.629  0.564  0.773- 161 1.09
  42  0.359  0.444  0.213- 162 1.09
  43  0.371  0.436  0.773- 163 1.09
  44  0.641  0.556  0.213- 164 1.09
  45  0.945  0.289  0.643- 165 1.09
  46  0.061  0.722  0.365- 166 1.09
  47  0.786  0.143  0.944- 167 1.09
  48  0.223  0.863  0.060- 168 1.09
  49  0.939  0.277  0.365- 169 1.09
  50  0.055  0.711  0.643- 170 1.09
  51  0.778  0.863  0.060- 171 1.09
  52  0.214  0.142  0.944- 172 1.09
  53  0.944  0.712  0.643- 173 1.09
  54  0.060  0.279  0.364- 174 1.09
  55  0.214  0.857  0.944- 175 1.09
  56  0.777  0.137  0.060- 176 1.09
  57  0.940  0.722  0.364- 177 1.09
  58  0.056  0.288  0.643- 178 1.09
  59  0.786  0.858  0.944- 179 1.09
  60  0.222  0.137  0.060- 180 1.09
  61  0.941  0.142  0.782- 181 1.09
  62  0.055  0.860  0.209- 182 1.09
  63  0.059  0.858  0.782- 183 1.09
  64  0.945  0.140  0.209- 184 1.09
  65  0.945  0.860  0.210- 185 1.09
  66  0.059  0.142  0.782- 186 1.09
  67  0.941  0.858  0.782- 187 1.09
  68  0.055  0.140  0.210- 188 1.09
  69  0.779  0.441  0.635- 189 1.09
  70  0.213  0.557  0.357- 190 1.09
  71  0.652  0.309  0.955- 191 1.08
  72  0.365  0.722  0.063- 192 1.09
  73  0.787  0.443  0.357- 193 1.09
  74  0.221  0.558  0.635- 194 1.09
  75  0.652  0.691  0.956- 195 1.08
  76  0.365  0.277  0.063- 196 1.09
  77  0.786  0.557  0.357- 197 1.09
  78  0.220  0.442  0.636- 198 1.09
  79  0.348  0.691  0.955- 199 1.08
  80  0.635  0.278  0.063- 200 1.09
  81  0.780  0.558  0.636- 201 1.09
  82  0.214  0.443  0.357- 202 1.09
  83  0.348  0.309  0.955- 203 1.08
  84  0.635  0.723  0.063- 204 1.09
  85  0.728  0.324  0.819- 117 1.40 119 1.41 133 1.47
  86  0.275  0.686  0.185- 120 1.40 118 1.40 134 1.46
  87  0.272  0.676  0.819- 121 1.40 127 1.41 135 1.47
  88  0.725  0.314  0.185- 128 1.40 122 1.40 136 1.46
  89  0.728  0.676  0.819- 129 1.40 123 1.41 137 1.47
  90  0.275  0.314  0.185- 124 1.40 130 1.40 138 1.46
  91  0.725  0.686  0.185- 131 1.40 125 1.40 140 1.46
  92  0.272  0.324  0.819- 126 1.40 132 1.41 139 1.47
  93  0.817  0.321  0.728- 117 1.40 109 1.40 141 1.46
  94  0.184  0.686  0.274- 118 1.40 110 1.40 142 1.46
  95  0.817  0.231  0.818- 109 1.40 119 1.41 143 1.47
  96  0.185  0.776  0.184- 120 1.40 110 1.40 144 1.46
  97  0.183  0.679  0.728- 121 1.40 111 1.40 146 1.46
  98  0.816  0.314  0.274- 122 1.40 112 1.40 145 1.46
  99  0.815  0.776  0.184- 131 1.40 113 1.40 147 1.46
 100  0.183  0.231  0.818- 114 1.40 132 1.41 148 1.47
 101  0.817  0.679  0.728- 129 1.40 115 1.40 149 1.46
 102  0.184  0.314  0.274- 130 1.40 116 1.40 150 1.46
 103  0.183  0.769  0.818- 111 1.40 127 1.41 151 1.47
 104  0.815  0.224  0.184- 128 1.40 112 1.40 152 1.46
 105  0.816  0.686  0.274- 125 1.40 113 1.40 153 1.46
 106  0.183  0.321  0.728- 126 1.40 114 1.40 154 1.46
 107  0.817  0.769  0.818- 115 1.40 123 1.41 155 1.47
 108  0.185  0.224  0.184- 124 1.40 116 1.40 156 1.46
 109  0.845  0.261  0.758-  13 1.09  93 1.40  95 1.40
 110  0.155  0.746  0.243-  14 1.09  96 1.40  94 1.40
 111  0.155  0.739  0.758-  15 1.09  97 1.40 103 1.40
 112  0.845  0.254  0.243-  16 1.09 104 1.40  98 1.40
 113  0.845  0.746  0.243-  17 1.09  99 1.40 105 1.40
 114  0.155  0.261  0.758-  18 1.09 106 1.40 100 1.40
 115  0.845  0.739  0.758-  19 1.09 101 1.40 107 1.40
 116  0.155  0.254  0.243-  20 1.09 108 1.40 102 1.40
 117  0.758  0.352  0.760-  21 1.09  93 1.40  85 1.40
 118  0.245  0.657  0.245-  22 1.09  86 1.40  94 1.40
 119  0.758  0.263  0.848-  23 1.09  85 1.41  95 1.41
 120  0.245  0.745  0.156-  24 1.09  86 1.40  96 1.40
 121  0.242  0.648  0.760-  25 1.09  97 1.40  87 1.40
 122  0.755  0.343  0.245-  26 1.09  88 1.40  98 1.40
 123  0.758  0.737  0.848-  27 1.09  89 1.41 107 1.41
 124  0.245  0.255  0.156-  28 1.09 108 1.40  90 1.40
 125  0.755  0.657  0.245-  29 1.09  91 1.40 105 1.40
 126  0.242  0.352  0.760-  30 1.09 106 1.40  92 1.40
 127  0.242  0.737  0.848-  31 1.09  87 1.41 103 1.41
 128  0.755  0.255  0.156-  32 1.09  88 1.40 104 1.40
 129  0.758  0.648  0.760-  33 1.09 101 1.40  89 1.40
 130  0.245  0.343  0.245-  34 1.09  90 1.40 102 1.40
 131  0.755  0.745  0.156-  35 1.09  99 1.40  91 1.40
 132  0.242  0.263  0.848-  36 1.09  92 1.41 100 1.41
 133  0.667  0.357  0.850- 191 1.40 157 1.41  85 1.47
 134  0.336  0.654  0.153- 158 1.40 192 1.41  86 1.46
 135  0.333  0.643  0.850- 199 1.40 159 1.41  87 1.47
 136  0.664  0.346  0.153- 160 1.40 200 1.41  88 1.46
 137  0.667  0.643  0.850- 195 1.40 161 1.41  89 1.47
 138  0.336  0.346  0.153- 162 1.40 196 1.41  90 1.46
 139  0.333  0.357  0.850- 203 1.40 163 1.41  92 1.47
 140  0.664  0.654  0.153- 164 1.40 204 1.41  91 1.46
 141  0.848  0.352  0.666- 165 1.40 189 1.41  93 1.46
 142  0.152  0.654  0.335- 190 1.41 166 1.41  94 1.46
 143  0.848  0.169  0.849- 167 1.40 181 1.41  95 1.47
 144  0.153  0.836  0.150- 182 1.40 168 1.41  96 1.46
 145  0.848  0.346  0.335- 193 1.41 169 1.41  98 1.46
 146  0.152  0.648  0.666- 170 1.40 194 1.41  97 1.46
 147  0.847  0.836  0.150- 185 1.40 171 1.41  99 1.46
 148  0.152  0.169  0.849- 172 1.40 186 1.41 100 1.47
 149  0.848  0.648  0.666- 173 1.40 201 1.41 101 1.46
 150  0.152  0.346  0.335- 202 1.40 174 1.41 102 1.46
 151  0.152  0.831  0.849- 175 1.40 183 1.41 103 1.47
 152  0.847  0.164  0.150- 184 1.40 176 1.41 104 1.46
 153  0.848  0.654  0.335- 197 1.40 177 1.41 105 1.46
 154  0.152  0.351  0.666- 178 1.40 198 1.41 106 1.46
 155  0.848  0.831  0.849- 179 1.40 187 1.41 107 1.47
 156  0.153  0.164  0.150- 188 1.40 180 1.41 108 1.46
 157  0.624  0.410  0.822-  37 1.09 205 1.34 133 1.41
 158  0.371  0.592  0.171-  38 1.09 206 1.35 134 1.40
 159  0.376  0.590  0.822-  39 1.09 207 1.34 135 1.41
 160  0.629  0.408  0.171-  40 1.09 208 1.35 136 1.40
 161  0.624  0.590  0.822-  41 1.09 209 1.34 137 1.41
 162  0.371  0.408  0.171-  42 1.09 210 1.35 138 1.40
 163  0.376  0.410  0.822-  43 1.09 211 1.34 139 1.41
 164  0.629  0.592  0.171-  44 1.09 212 1.35 140 1.40
 165  0.909  0.331  0.631-  45 1.09 213 1.35 141 1.40
 166  0.093  0.677  0.373-  46 1.09 214 1.35 142 1.41
 167  0.829  0.132  0.908-  47 1.09 215 1.35 143 1.40
 168  0.176  0.872  0.092-  48 1.09 216 1.35 144 1.41
 169  0.907  0.323  0.373-  49 1.09 217 1.35 145 1.41
 170  0.091  0.669  0.631-  50 1.09 218 1.35 146 1.40
 171  0.824  0.872  0.091-  51 1.09 219 1.35 147 1.41
 172  0.172  0.132  0.908-  52 1.09 220 1.35 148 1.40
 173  0.909  0.669  0.631-  53 1.09 221 1.35 149 1.40
 174  0.093  0.324  0.373-  54 1.09 222 1.35 150 1.41
 175  0.171  0.868  0.908-  55 1.09 223 1.35 151 1.40
 176  0.824  0.128  0.092-  56 1.09 224 1.35 152 1.41
 177  0.907  0.676  0.373-  57 1.09 225 1.35 153 1.41
 178  0.091  0.331  0.631-  58 1.09 226 1.35 154 1.40
 179  0.828  0.868  0.908-  59 1.09 227 1.35 155 1.40
 180  0.176  0.128  0.091-  60 1.09 228 1.35 156 1.41
 181  0.907  0.131  0.826-  61 1.09 229 1.35 143 1.41
 182  0.091  0.871  0.167-  62 1.09 230 1.35 144 1.40
 183  0.093  0.869  0.826-  63 1.09 231 1.35 151 1.41
 184  0.909  0.129  0.167-  64 1.09 232 1.35 152 1.40
 185  0.909  0.871  0.168-  65 1.09 233 1.35 147 1.40
 186  0.093  0.132  0.826-  66 1.09 234 1.35 148 1.41
 187  0.907  0.868  0.826-  67 1.09 235 1.35 155 1.41
 188  0.091  0.129  0.168-  68 1.09 236 1.35 156 1.40
 189  0.825  0.409  0.627-  69 1.09 237 1.35 141 1.41
 190  0.171  0.592  0.369-  70 1.09 238 1.35 142 1.41
 191  0.635  0.344  0.915-  71 1.08 239 1.36 133 1.40
 192  0.373  0.676  0.094-  72 1.09 240 1.35 134 1.41
 193  0.829  0.408  0.369-  73 1.09 241 1.35 145 1.41
 194  0.175  0.591  0.627-  74 1.09 242 1.35 146 1.41
 195  0.635  0.656  0.915-  75 1.08 243 1.36 137 1.40
 196  0.373  0.324  0.094-  76 1.09 244 1.35 138 1.41
 197  0.829  0.592  0.369-  77 1.09 245 1.35 153 1.40
 198  0.174  0.409  0.627-  78 1.09 246 1.35 154 1.41
 199  0.365  0.656  0.915-  79 1.08 247 1.36 135 1.40
 200  0.627  0.324  0.094-  80 1.09 248 1.35 136 1.41
 201  0.825  0.591  0.627-  81 1.09 249 1.35 149 1.41
 202  0.171  0.408  0.369-  82 1.09 250 1.35 150 1.40
 203  0.365  0.344  0.915-  83 1.08 251 1.36 139 1.40
 204  0.627  0.676  0.094-  84 1.09 252 1.35 140 1.41
 205  0.572  0.425  0.866- 157 1.34 239 1.36  12 1.99
 206  0.424  0.579  0.127- 158 1.35 240 1.37   3 2.10
 207  0.428  0.575  0.866- 159 1.34 247 1.36  12 1.99
 208  0.576  0.421  0.127- 160 1.35 248 1.37   3 2.10
 209  0.572  0.575  0.866- 161 1.34 243 1.36  12 1.99
 210  0.424  0.421  0.127- 162 1.35 244 1.37   3 2.10
 211  0.428  0.425  0.866- 163 1.34 251 1.36  12 1.99
 212  0.576  0.579  0.127- 164 1.35 252 1.37   3 2.10
 213  0.921  0.373  0.576- 165 1.35 237 1.37   5 2.11
 214  0.079  0.632  0.425- 166 1.35 238 1.37   4 2.10
 215  0.871  0.077  0.919- 167 1.35 229 1.37   1 2.11
 216  0.133  0.925  0.076- 168 1.35 230 1.37   2 2.10
 217  0.921  0.368  0.425- 169 1.35 241 1.37   5 2.10
 218  0.079  0.627  0.576- 170 1.35 242 1.37   4 2.11
 219  0.868  0.925  0.076- 171 1.35 233 1.37   1 2.11
 220  0.129  0.077  0.919- 172 1.35 234 1.37   2 2.10
 221  0.921  0.628  0.576- 173 1.35 249 1.37   4 2.11
 222  0.079  0.368  0.425- 174 1.35 250 1.37   5 2.11
 223  0.129  0.923  0.919- 175 1.35 231 1.37   2 2.11
 224  0.867  0.075  0.076- 176 1.35 232 1.37   1 2.10
 225  0.921  0.632  0.425- 177 1.35 245 1.37   4 2.11
 226  0.079  0.372  0.576- 178 1.35 246 1.37   5 2.11
 227  0.871  0.923  0.919- 179 1.35 235 1.37   1 2.10
 228  0.132  0.075  0.076- 180 1.35 236 1.37   2 2.11
 229  0.920  0.076  0.867- 181 1.35 215 1.37   8 2.12
 230  0.079  0.924  0.123- 182 1.35 216 1.37   9 2.10
 231  0.080  0.924  0.867- 183 1.35 223 1.37   8 2.12
 232  0.921  0.076  0.123- 184 1.35 224 1.37   9 2.10
 233  0.921  0.924  0.124- 185 1.35 219 1.37   9 2.10
 234  0.080  0.077  0.868- 186 1.35 220 1.37   8 2.12
 235  0.920  0.923  0.868- 187 1.35 227 1.37   8 2.12
 236  0.079  0.076  0.124- 188 1.35 228 1.37   9 2.10
 237  0.868  0.421  0.573- 189 1.35 213 1.37  10 2.10
 238  0.127  0.579  0.423- 190 1.35 214 1.37  11 2.11
 239  0.578  0.385  0.923- 191 1.36 205 1.36   7 2.11
 240  0.425  0.631  0.079- 192 1.35 206 1.37   6 2.11
 241  0.873  0.421  0.423- 193 1.35 217 1.37  10 2.11
 242  0.132  0.579  0.573- 194 1.35 218 1.37  11 2.10
 243  0.578  0.615  0.923- 195 1.36 209 1.36   6 2.11
 244  0.425  0.368  0.079- 196 1.35 210 1.37   7 2.11
 245  0.872  0.579  0.423- 197 1.35 225 1.37  10 2.11
 246  0.131  0.421  0.574- 198 1.35 226 1.37  11 2.11
 247  0.422  0.615  0.923- 199 1.36 207 1.36   6 2.11
 248  0.575  0.369  0.079- 200 1.35 208 1.37   7 2.11
 249  0.869  0.579  0.574- 201 1.35 221 1.37  10 2.11
 250  0.128  0.421  0.423- 202 1.35 222 1.37  11 2.11
 251  0.422  0.385  0.923- 203 1.36 211 1.36   7 2.11
 252  0.575  0.632  0.079- 204 1.35 212 1.37   6 2.11
 

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=    540
   number of dos      NEDOS =    301   number of ions     NIONS =    252
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18054
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =              11   1  72 120  48
 NGX,Y,Z   is equivalent  to a cutoff of  12.50, 12.48, 12.38 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.00, 24.95, 24.77 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   142 NGY =  143 NGZ =  144
 SYSTEM =  unknown system                          
 POSCAR =  Mg Cu  H  C  N                          

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.61 35.67 35.95*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.838E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  24.30 63.55  1.00 12.01 14.00
  Ionic Valenz
   ZVAL   =   2.00 11.00  1.00  4.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     825.0000    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 =  0.46E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.19       190.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.798733  1.509386  8.680167  0.637974
  Thomas-Fermi vector in A             =   1.905701
 
 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          127
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     7103.52
      direct lattice vectors                 reciprocal lattice vectors
     0.000079666-19.150720851 -0.000512133     0.000000148 -0.052217356  0.000000321
   -19.186515683 -0.000054426 -0.000041358    -0.052119938 -0.000000217  0.000000296
    -0.000109839 -0.000118764-19.332698773     0.000000111  0.000001383 -0.051725836

  length of vectors
    19.150720858 19.186515683 19.332698774     0.052217356  0.052119938  0.051725836


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7103.52
      direct lattice vectors                 reciprocal lattice vectors
     0.000079666-19.150720851 -0.000512133     0.000000148 -0.052217356  0.000000321
   -19.186515683 -0.000054426 -0.000041358    -0.052119938 -0.000000217  0.000000296
    -0.000109839 -0.000118764-19.332698773     0.000000111  0.000001383 -0.051725836

  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) 
   0.86340130  0.99998299  0.99648459
   0.13659599  0.00001832  0.99651685
   0.50000347  0.50000612  0.13331989
   0.99999557  0.63530788  0.50052151
   0.99999686  0.36469231  0.50051330
   0.49997842  0.62738385  0.99927321
   0.50002144  0.37262055  0.99926962
   0.99999960  0.99999319  0.86176828
   0.00000025  0.00000865  0.12804472
   0.86488774  0.49998470  0.49766960
   0.13510738  0.50001607  0.49772565
   0.49999843  0.49999569  0.86227037
   0.89030904  0.23627429  0.73414035
   0.10784590  0.76851575  0.26537645
   0.10971238  0.76375400  0.73416714
   0.89213539  0.23146370  0.26535889
   0.89209470  0.76848304  0.26543120
   0.10974887  0.23621475  0.73419620
   0.89026055  0.76374942  0.73417957
   0.10790173  0.23155270  0.26545519
   0.73683078  0.39956800  0.73773177
   0.26798390  0.61137634  0.26879990
   0.73443610  0.24045222  0.89431145
   0.26727481  0.76699332  0.10901589
   0.26319895  0.60046546  0.73771854
   0.73198534  0.38859003  0.26882222
   0.73440381  0.75947611  0.89434500
   0.26724239  0.23297661  0.10899686
   0.73196800  0.61133866  0.26869605
   0.26327733  0.39947065  0.73761448
   0.26557081  0.75954244  0.89433518
   0.73273035  0.23302336  0.10898712
   0.73677121  0.60045961  0.73766307
   0.26800124  0.38871841  0.26866330
   0.73275860  0.76703799  0.10898597
   0.26560466  0.24050656  0.89435077
   0.62878753  0.43621340  0.77261277
   0.35917209  0.55621382  0.21345199
   0.37120731  0.56377327  0.77262449
   0.64084170  0.44380271  0.21343080
   0.62875375  0.56378633  0.77258560
   0.35897033  0.44405172  0.21300791
   0.37124527  0.43621129  0.77258545
   0.64104242  0.55594657  0.21298572
   0.94479043  0.28941339  0.64342461
   0.06084300  0.72236591  0.36473485
   0.78604509  0.14260426  0.94391744
   0.22260028  0.86313541  0.06031751
   0.93898667  0.27744406  0.36484858
   0.05536841  0.71082129  0.64329830
   0.77788173  0.86285471  0.05998624
   0.21439298  0.14241478  0.94367706
   0.94408273  0.71165942  0.64291733
   0.06023019  0.27852451  0.36424856
   0.21399305  0.85741589  0.94392020
   0.77736632  0.13684951  0.06031368
   0.93955719  0.72172952  0.36442656
   0.05611058  0.28803843  0.64274055
   0.78558303  0.85758452  0.94364591
   0.22214858  0.13714012  0.06002579
   0.94058493  0.14202261  0.78163699
   0.05491795  0.86014843  0.20917547
   0.05940667  0.85795718  0.78169294
   0.94509589  0.13987075  0.20911101
   0.94470012  0.86045807  0.20978192
   0.05918155  0.14221179  0.78203742
   0.94083040  0.85776278  0.78203219
   0.05528604  0.13957570  0.20978323
   0.77920725  0.44149873  0.63520013
   0.21281378  0.55658765  0.35699558
   0.65154726  0.30882037  0.95547206
   0.36530809  0.72234544  0.06317913
   0.78729431  0.44345746  0.35689991
   0.22067181  0.55842541  0.63529950
   0.65154095  0.69109354  0.95550280
   0.36545974  0.27740848  0.06330525
   0.78644806  0.55698406  0.35725091
   0.21967844  0.44233970  0.63580048
   0.34846829  0.69119130  0.95546893
   0.63466892  0.27764674  0.06318639
   0.78013639  0.55776997  0.63567004
   0.21374305  0.44290782  0.35738633
   0.34848034  0.30884882  0.95546716
   0.63451936  0.72264208  0.06333441
   0.72807782  0.32352607  0.81931881
   0.27514895  0.68569936  0.18542112
   0.27193420  0.67648248  0.81932807
   0.72483804  0.31429664  0.18541518
   0.72805123  0.67644320  0.81931599
   0.27515261  0.31433126  0.18535519
   0.72483855  0.68569810  0.18535904
   0.27196444  0.32352313  0.81929986
   0.81678576  0.32104188  0.72807364
   0.18427139  0.68636665  0.27447680
   0.81673794  0.23133096  0.81837835
   0.18455890  0.77556315  0.18393208
   0.18324514  0.67899533  0.72807414
   0.81570560  0.31360435  0.27447328
   0.81543332  0.77555326  0.18393864
   0.18332366  0.23131687  0.81840496
   0.81674401  0.67897503  0.72806046
   0.18431423  0.31369815  0.27445949
   0.18327566  0.76867603  0.81840536
   0.81542340  0.22442453  0.18391499
   0.81567113  0.68634373  0.27446524
   0.18327436  0.32097410  0.72804749
   0.81668524  0.76865781  0.81839479
   0.18455890  0.22447455  0.18394825
   0.84503951  0.26077033  0.75812522
   0.15502604  0.74571464  0.24340211
   0.15498319  0.73925351  0.75814247
   0.84495395  0.25426402  0.24338954
   0.84492958  0.74569144  0.24342005
   0.15502789  0.26072212  0.75814453
   0.84498437  0.73924126  0.75813764
   0.15506243  0.25434350  0.24342748
   0.75848323  0.35186571  0.75957253
   0.24463545  0.65732428  0.24506498
   0.75782865  0.26317218  0.84809272
   0.24457622  0.74492902  0.15580515
   0.24153997  0.64815863  0.75957008
   0.75534296  0.34265592  0.24506765
   0.75779441  0.73678970  0.84811188
   0.24456717  0.25508344  0.15577930
   0.75532066  0.65731076  0.24500697
   0.24157789  0.35181926  0.75951898
   0.24218144  0.73682978  0.84811416
   0.75541478  0.25507305  0.15578749
   0.75844740  0.64812951  0.75954759
   0.24466193  0.34273146  0.24499531
   0.75542749  0.74494000  0.15577403
   0.24221725  0.26318568  0.84811258
   0.66661875  0.35676878  0.85030880
   0.33617775  0.65359235  0.15310593
   0.33339027  0.64323421  0.85031287
   0.66381642  0.34641027  0.15309894
   0.66659392  0.64319650  0.85030819
   0.33616348  0.34642559  0.15299020
   0.33342189  0.35677104  0.85028659
   0.66383069  0.65359945  0.15299328
   0.84797705  0.35162009  0.66597899
   0.15180027  0.65432075  0.33521989
   0.84848712  0.16890791  0.84887261
   0.15298101  0.83603797  0.15025875
   0.84817807  0.34563236  0.33521866
   0.15204783  0.64844077  0.66597351
   0.84705671  0.83603095  0.15032053
   0.15158855  0.16890294  0.84892521
   0.84800754  0.64847858  0.66596232
   0.15189305  0.34580720  0.33519313
   0.15152035  0.83109195  0.84890931
   0.84700432  0.16395687  0.15023197
   0.84809469  0.65424546  0.33519886
   0.15199542  0.35144990  0.66595036
   0.84841161  0.83107921  0.84891051
   0.15294480  0.16398734  0.15033726
   0.62429034  0.40962672  0.82195267
   0.37064962  0.59171821  0.17124229
   0.37570963  0.59036877  0.82195990
   0.62935529  0.40829255  0.17122859
   0.62426268  0.59035417  0.82193728
   0.37054467  0.40840666  0.17094216
   0.37574200  0.40963038  0.82192873
   0.62946234  0.59160514  0.17093336
   0.90903508  0.33147984  0.63104385
   0.09320792  0.67662658  0.37296212
   0.82854035  0.13179601  0.90831707
   0.17640546  0.87243324  0.09157095
   0.90670467  0.32325261  0.37301788
   0.09105081  0.66867055  0.63098566
   0.82389544  0.87229781  0.09145190
   0.17173061  0.13170937  0.90824550
   0.90874953  0.66915762  0.63079692
   0.09298335  0.32394191  0.37270321
   0.17147944  0.86821464  0.90833962
   0.82356964  0.12755446  0.09155385
   0.90691359  0.67621873  0.37279108
   0.09133949  0.33065608  0.63070809
   0.82825315  0.86828304  0.90821877
   0.17612299  0.12770917  0.09148151
   0.90721571  0.13145073  0.82581796
   0.09112987  0.87118209  0.16741984
   0.09278213  0.86853950  0.82586538
   0.90886830  0.12882558  0.16737287
   0.90872625  0.87132829  0.16778509
   0.09271843  0.13153908  0.82606713
   0.90728463  0.86843968  0.82605432
   0.09126774  0.12869553  0.16779333
   0.82486938  0.40898863  0.62703665
   0.17063556  0.59235784  0.36916771
   0.63506605  0.34385087  0.91458470
   0.37336046  0.67601849  0.09447573
   0.82941964  0.40764283  0.36911651
   0.17507296  0.59100648  0.62708192
   0.63505159  0.65608630  0.91459748
   0.37342673  0.32384147  0.09446872
   0.82891208  0.59246742  0.36927545
   0.17448237  0.40927468  0.62731871
   0.36494426  0.65615450  0.91458498
   0.62662712  0.32398064  0.09447650
   0.82541662  0.59074076  0.62725918
   0.17118959  0.40750771  0.36934344
   0.36496551  0.34387060  0.91457117
   0.62655981  0.67619519  0.09448247
   0.57204970  0.42518353  0.86566804
   0.42390902  0.57875645  0.12738102
   0.42794608  0.57480468  0.86567568
   0.57609695  0.42125637  0.12737112
   0.57202995  0.57477922  0.86565582
   0.42383950  0.42127711  0.12708549
   0.42797052  0.42520587  0.86564858
   0.57616805  0.57873937  0.12707802
   0.92082755  0.37291607  0.57589751
   0.07910016  0.63219345  0.42514671
   0.87102605  0.07669180  0.91896434
   0.13253134  0.92494242  0.07580441
   0.92085043  0.36769243  0.42517826
   0.07921412  0.62721983  0.57586650
   0.86775954  0.92488136  0.07585373
   0.12922838  0.07664963  0.91900571
   0.92082630  0.62769397  0.57575937
   0.07911083  0.36838891  0.42496313
   0.12898943  0.92331404  0.91899356
   0.86745021  0.07505536  0.07577280
   0.92083558  0.63175914  0.42502148
   0.07921067  0.37214277  0.57570566
   0.87075002  0.92334787  0.91897495
   0.13226327  0.07512267  0.07588434
   0.92030545  0.07649112  0.86732565
   0.07917849  0.92423362  0.12317014
   0.07969500  0.92350072  0.86737145
   0.92081919  0.07577769  0.12311759
   0.92081939  0.92433979  0.12354251
   0.07972352  0.07655226  0.86758223
   0.92026701  0.92343750  0.86755919
   0.07918768  0.07567412  0.12355990
   0.86812654  0.42134988  0.57341906
   0.12745464  0.57945246  0.42278219
   0.57798082  0.38464382  0.92331486
   0.42538536  0.63136712  0.07935188
   0.87258631  0.42051633  0.42275038
   0.13182587  0.57868441  0.57344754
   0.57796555  0.61529226  0.92331851
   0.42542005  0.36848875  0.07925572
   0.87209554  0.57936434  0.42282040
   0.13124148  0.42131190  0.57359376
   0.42202207  0.61535259  0.92331746
   0.57460868  0.36863687  0.07935263
   0.86867594  0.57865776  0.57355837
   0.12798719  0.42065969  0.42285959
   0.42204205  0.38467601  0.92330192
   0.57457452  0.63154286  0.07926362
 
 position of ions in cartesian coordinates  (Angst):
 -19.18623000-16.53493000-19.26522000
  -0.00045000 -2.61603000-19.26543000
  -9.59335000 -9.57547000 -2.57771000
 -12.18932000-19.15073000 -9.67697000
  -6.99715000-19.15074000 -9.67680000
 -12.03738000 -9.57510000-19.31893000
  -7.14936000 -9.57591000-19.31885000
 -19.18640000-19.15087000-16.66086000
  -0.00018000 -0.00002000 -2.47545000
  -9.59295000-16.56331000 -9.62176000
  -9.59361000 -2.58749000 -9.62247000
  -9.59323000 -9.57546000-16.67029000
  -4.53329000-17.05016000-14.19338000
 -14.74516000 -2.06540000 -5.13053000
 -14.65385000 -2.10120000-14.19352000
  -4.44094000-17.08508000 -5.13057000
 -14.74447000-17.08433000 -5.13199000
  -4.53221000 -2.10187000-14.19406000
 -14.65370000-17.04926000-14.19416000
  -4.44271000 -2.06644000 -5.13203000
  -7.66634000-14.11095000-14.26274000
 -11.73019000 -5.13215000 -5.19679000
  -4.61348000-14.06510000-17.28984000
 -14.71592000 -5.11856000 -2.10774000
 -11.52090000 -5.04057000-14.26225000
  -7.45566000-14.01810000 -5.19745000
 -14.57174000-14.06451000-17.29051000
  -4.47000000 -5.11791000 -2.10735000
 -11.72943000-14.01778000 -5.19502000
  -7.66451000 -5.04206000-14.26023000
 -14.57305000 -5.08602000-17.29008000
  -4.47086000-14.03234000 -2.10740000
 -11.52075000-14.10982000-14.26142000
  -7.45816000 -5.13247000 -5.19414000
 -14.71674000-14.03291000 -2.10740000
  -4.61456000 -5.08664000-17.29036000
  -8.36945000-12.04185000-14.93703000
 -10.67180000 -6.87846000 -4.12681000
 -10.81690000 -7.10901000-14.93713000
  -8.51500000-12.27263000 -4.12654000
 -10.81713000-12.04121000-14.93651000
  -8.51980000 -6.87459000 -4.11822000
  -8.36943000 -7.10973000-14.93637000
 -10.66665000-12.27648000 -4.11794000
  -5.55283000-18.09351000-12.43963000
 -13.85972000 -1.16527000 -7.05137000
  -2.73612000-15.05345000-18.24888000
 -16.56055000 -4.26301000 -1.16625000
  -5.32315000-17.98233000 -7.05400000
 -13.63825000 -1.06046000-12.43675000
 -16.55512000-14.89705000 -1.16013000
  -2.73253000 -4.10590000-18.24394000
 -13.65426000-18.07998000-12.42984000
  -5.34395000 -1.15351000 -7.04195000
 -16.45091000 -4.09828000-18.24867000
  -2.62561000-14.88714000 -1.16643000
 -13.84744000-17.99328000 -7.04586000
  -5.52652000 -1.07465000-12.42595000
 -16.45410000-15.04464000-18.24366000
  -2.63123000 -4.25432000 -1.16058000
  -2.72493000-18.01298000-15.11164000
 -16.50327000 -1.05179000 -4.04399000
 -16.46129000 -1.13782000-15.11230000
  -2.68358000-18.09930000 -4.04317000
 -16.50914000-18.09176000 -4.05617000
  -2.72863000 -1.13347000-15.11893000
 -16.45749000-18.01772000-15.11931000
  -2.67799000 -1.05880000 -4.05571000
  -8.47083000-14.92248000-12.28055000
 -10.67900000 -4.07561000 -6.90182000
  -5.92524000-12.47773000-18.47220000
 -13.85927000 -6.99596000 -1.22164000
  -8.50838000-15.07732000 -6.90026000
 -10.71429000 -4.22613000-12.28219000
 -13.25973000-12.47763000-18.47281000
  -5.32248000 -6.99884000 -1.22406000
 -10.68656000-15.06112000 -6.90705000
  -8.48701000 -4.20710000-12.29187000
 -13.26163000 -6.67357000-18.47200000
  -5.32703000-12.15439000 -1.22190000
 -10.70167000-14.94028000-12.28964000
  -8.49788000 -4.09340000 -6.90937000
  -5.92581000 -6.67378000-18.47195000
 -13.86494000-12.15155000 -1.22478000
  -6.20737000-13.94333000-15.84003000
 -13.15618000 -5.26936000 -3.58486000
 -12.97941000 -5.20787000-15.83999000
  -6.03022000-13.88121000 -3.58496000
 -12.97862000-13.94284000-15.83999000
  -6.03092000 -5.26941000 -3.58357000
 -13.15612000-13.88124000 -3.58389000
  -6.20735000 -5.20843000-15.83943000
  -6.15969000-15.64214000-14.07606000
 -13.16900000 -3.52900000 -5.30650000
  -4.43846000-15.64123000-15.82189000
 -14.88036000 -3.53450000 -3.55603000
 -13.02762000 -3.50940000-14.07576000
  -6.01694000-15.62140000 -5.30674000
 -14.88012000-15.61620000 -3.55648000
  -4.43824000 -3.51089000-15.82208000
 -13.02718000-15.64136000-14.07582000
  -6.01879000 -3.52980000 -5.30615000
 -14.74829000 -3.51000000-15.82211000
  -4.30588000-15.61598000 -3.55600000
 -13.16851000-15.62076000 -5.30660000
  -6.15844000 -3.50994000-14.07523000
 -14.74789000-15.64025000-15.82223000
  -4.30689000 -3.53447000 -3.55632000
  -5.00329000-16.18322000-14.65705000
 -14.30768000 -2.96893000 -4.70573000
 -14.18377000 -2.96817000-14.65705000
  -4.87840000-16.18152000 -4.70582000
 -14.30718000-16.18108000 -4.70643000
  -5.00242000 -2.96900000-14.65707000
 -14.18348000-16.18219000-14.65731000
  -4.87998000 -2.96960000 -4.70620000
  -6.75110000-14.52561000-14.68499000
 -12.61177000 -4.68501000 -4.73792000
  -5.04939000-14.51308000-16.39632000
 -14.29259000 -4.68387000 -3.01229000
 -12.43597000 -4.62579000-14.68469000
  -6.57434000-14.46541000 -4.73822000
 -14.13646000-14.51245000-16.39671000
  -4.89416000 -4.68367000 -3.01177000
 -12.61147000-14.46500000 -4.73706000
  -6.75025000 -4.62650000-14.68369000
 -14.13727000 -4.63809000-16.39649000
  -4.89392000-14.46677000 -3.01219000
 -12.43537000-14.52494000-14.68452000
  -6.57583000 -4.68550000 -4.73656000
 -14.29276000-14.46704000 -3.01195000
  -5.04969000 -4.63875000-16.39644000
  -6.84519000-12.76635000-16.43912000
 -12.54015000 -6.43810000 -2.96015000
 -12.34149000 -6.38480000-16.43904000
  -6.64637000-12.71260000 -2.96017000
 -12.34074000-12.76589000-16.43912000
  -6.64669000 -6.43781000 -2.95790000
  -6.84526000 -6.38539000-16.43852000
 -12.54026000-12.71289000 -2.95814000
  -6.74637000-16.23947000-12.87562000
 -12.55416000 -2.90716000 -6.48081000
  -3.24078000-16.24925000-16.41144000
 -16.04066000 -2.92976000 -2.90502000
  -6.63145000-16.24328000 -6.48113000
 -12.44138000 -2.91194000-12.87517000
 -16.04047000-16.22181000 -2.90657000
  -3.24074000 -2.90314000-16.41210000
 -12.44205000-16.24007000-12.87531000
  -6.63486000 -2.90892000 -6.48028000
 -15.94584000 -2.90187000-16.41182000
  -3.14571000-16.22077000 -2.90483000
 -12.55266000-16.24170000 -6.48076000
  -6.74316000 -2.91092000-12.87471000
 -15.94554000-16.24784000-16.41220000
  -3.14635000 -2.92903000 -2.90651000
  -7.85935000-11.95573000-15.89090000
 -11.35300000 -7.09826000 -3.31079000
 -11.32718000 -7.19524000-15.89092000
  -7.83368000-12.05265000 -3.31065000
 -11.32688000-11.95521000-15.89061000
  -7.83589000 -7.09624000 -3.30498000
  -7.85944000 -7.19585000-15.89031000
 -11.35081000-12.05471000 -3.30495000
  -6.35994000-17.40877000-12.20026000
 -12.98214000 -1.78508000 -7.21044000
  -2.52874000-15.86726000-17.56065000
 -16.73895000 -3.37835000 -1.77044000
  -6.20206000-17.36411000 -7.21192000
 -12.82952000 -1.74380000-12.19873000
 -16.73630000-15.77825000 -1.76847000
  -2.52713000 -3.28888000-17.55893000
 -12.83880000-17.40332000-12.19550000
  -6.21535000 -1.78076000 -7.20542000
 -16.65810000 -3.28411000-17.56078000
  -2.44727000-15.77197000 -1.77041000
 -12.97425000-17.36813000 -7.20755000
  -6.34420000 -1.74931000-12.19335000
 -16.65936000-15.86180000-17.55878000
  -2.45029000 -3.37290000 -1.76868000
  -2.52210000-17.37394000-15.96576000
 -16.71496000 -1.74527000 -3.23676000
 -16.66433000 -1.77699000-15.96629000
  -2.47166000-17.40551000 -3.23624000
 -16.71770000-17.40283000 -3.24424000
  -2.52386000 -1.77573000-15.97016000
 -16.66235000-17.37530000-15.97036000
  -2.46923000 -1.74787000 -3.24395000
  -7.84707000-15.79694000-12.12275000
 -11.36531000 -3.26787000 -7.13712000
  -6.59735000-12.16210000-17.68173000
 -12.97042000 -7.15017000 -1.82669000
  -7.82122000-15.88405000 -7.13646000
 -11.33941000 -3.35288000-12.12330000
 -12.58806000-12.16184000-17.68199000
  -6.21337000 -7.15142000 -1.82654000
 -11.36736000-15.87434000 -7.13954000
  -7.85261000 -3.34156000-12.12787000
 -12.58939000 -6.98909000-17.68161000
  -6.21602000-12.00039000 -1.82682000
 -11.33426000-15.80743000-12.12706000
  -7.81868000 -3.27847000 -7.14051000
  -6.59775000 -6.98948000-17.68133000
 -12.97379000-11.99912000 -1.82695000
  -8.15784000-10.95529000-16.73601000
 -11.10430000 -8.11821000 -2.46286000
 -11.02856000 -8.19561000-16.73609000
  -8.08241000-11.03271000 -2.46274000
 -11.02806000-10.95492000-16.73578000
  -8.08282000 -8.11687000 -2.45714000
  -8.15828000 -8.19607000-16.73556000
 -11.10396000-11.03408000 -2.45708000
  -7.15495000-17.63460000-11.13414000
 -12.12963000 -1.51491000 -8.21930000
  -1.47148000-16.68089000-17.76651000
 -17.74642000 -2.53813000 -1.46561000
  -7.05471000-17.63502000 -8.22033000
 -12.03422000 -1.51711000-11.13312000
 -17.74519000-16.61828000 -1.46694000
  -1.47073000 -2.47493000-17.76693000
 -12.04325000-17.63459000-11.13148000
  -7.06814000 -1.51510000 -8.21574000
 -17.71527000 -2.47040000-17.76673000
  -1.43999000-16.61231000 -1.46534000
 -12.12123000-17.63475000 -8.21731000
  -7.14018000 -1.51703000-11.13000000
 -17.71586000-16.67565000-17.76675000
  -1.44134000 -2.53295000 -1.46712000
  -1.46762000-17.62462000-16.76822000
 -17.73283000 -1.51639000 -2.38129000
 -17.71885000 -1.52637000-16.76871000
  -1.45385000-17.63437000 -2.38067000
 -17.73480000-17.63442000 -2.38892000
  -1.46886000 -1.52687000-16.77275000
 -17.71757000-17.62393000-16.77277000
  -1.45193000 -1.51652000 -2.38879000
  -8.08423000-16.62534000-11.08620000
 -11.11771000 -2.44093000 -8.17361000
  -7.38003000-11.06888000-17.85048000
 -12.11371000 -8.14648000 -1.53433000
  -8.06822000-16.71073000 -8.17337000
 -11.10299000 -2.52466000-11.08638000
 -11.80537000-11.06860000-17.85056000
  -7.06999000 -8.14713000 -1.53246000
 -11.11596000-16.70134000 -8.17473000
  -8.08356000 -2.51346000-11.08920000
 -11.80654000 -8.08217000-17.85046000
  -7.07282000-11.00420000 -1.53441000
 -11.10242000-16.63587000-11.08890000
  -8.07103000 -2.45112000 -8.17510000
  -7.38066000 -8.08254000-17.85015000
 -12.11707000-11.00356000 -1.53270000
 


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


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

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

 maximum number of plane-waves:     95676
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

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

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


 total amount of memory used by VASP on root node   191939. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      45476. kBytes
   fftplans  :      14923. kBytes
   grid      :      50982. kBytes
   one-center:        404. kBytes
   wavefun   :      50154. kBytes
 
     INWAV:  cpu time    4.5916: real time    4.6105
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          806 (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    0.0167: real time    0.0168


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


    POTLOK:  cpu time    0.4225: real time    0.4235
    SETDIJ:  cpu time    0.0325: real time    0.0326
    TRIAL :  cpu time    7.7876: real time    7.8110
    CORREC:  cpu time    2.3475: real time    2.3536
    CHARGE:  cpu time    0.6157: real time    0.6174
    --------------------------------------------
      LOOP:  cpu time   11.2197: real time   11.2521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772365E+04  (-0.8078244E-09)
 number of electron     824.9999989 magnetization      -1.0000000
 augmentation part       30.4708521 magnetization      -0.5586860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       463.18583884
  Ewald energy   TEWEN  =     46323.01408839
  -Hartree energ DENC   =    -75425.01102157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2342.24586660
  PAW double counting   =     76994.94882418   -76684.35565050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8685.43589207
  atomic energy  EATOM  =     32899.04303430
  ---------------------------------------------------
  free energy    TOTEN  =     -1772.36491184 eV

  energy without entropy =    -1772.36491184  energy(sigma->0) =    -1772.36491184


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




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


    POTLOK:  cpu time    0.4188: real time    0.4199
    SETDIJ:  cpu time    0.0330: real time    0.0332
    TRIAL :  cpu time    7.6618: real time    7.6815
    CORREC:  cpu time    2.3692: real time    2.3754
    CHARGE:  cpu time    0.6142: real time    0.6157
    --------------------------------------------
      LOOP:  cpu time   11.0976: real time   11.1263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3718014E-08  (-0.6952407E-09)
 number of electron     824.9999989 magnetization      -1.0000000
 augmentation part       30.4708533 magnetization      -0.5586858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       463.18583884
  Ewald energy   TEWEN  =     46323.01408839
  -Hartree energ DENC   =    -75425.01101442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2342.24586642
  PAW double counting   =     76994.95226048   -76684.35909046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8685.43589538
  atomic energy  EATOM  =     32899.04303430
  ---------------------------------------------------
  free energy    TOTEN  =     -1772.36491184 eV

  energy without entropy =    -1772.36491184  energy(sigma->0) =    -1772.36491184


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


  average scaling for gradient   1.1171


 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.9430  0.5201  0.6991  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.4977       2 -43.4976       3 -43.5084       4 -43.5024       5 -43.5023
       6 -43.5076       7 -43.5074       8 -43.6049       9 -43.4784      10 -43.5038
      11 -43.5037      12 -74.2078      13 -40.0781      14 -40.0700      15 -40.0786
      16 -40.0705      17 -40.0704      18 -40.0793      19 -40.0788      20 -40.0700
      21 -40.0618      22 -40.0755      23 -40.0529      24 -40.0836      25 -40.0626
      26 -40.0759      27 -40.0534      28 -40.0833      29 -40.0758      30 -40.0622
      31 -40.0534      32 -40.0838      33 -40.0618      34 -40.0759      35 -40.0835
      36 -40.0535      37 -40.6888      38 -40.7144      39 -40.6888      40 -40.7145
      41 -40.6883      42 -40.7125      43 -40.6885      44 -40.7127      45 -40.7098
      46 -40.6891      47 -40.6765      48 -40.7107      49 -40.6902      50 -40.7112
      51 -40.7106      52 -40.6794      53 -40.7145      54 -40.6871      55 -40.6767
      56 -40.7109      57 -40.6885      58 -40.7155      59 -40.6795      60 -40.7106
      61 -40.6912      62 -40.7134      63 -40.6915      64 -40.7136      65 -40.7164
      66 -40.6903      67 -40.6906      68 -40.7165      69 -40.6958      70 -40.7070
      71 -40.6243      72 -40.7201      73 -40.7082      74 -40.6972      75 -40.6218
      76 -40.7189      77 -40.7117      78 -40.6936      79 -40.6247      80 -40.7201
      81 -40.6927      82 -40.7110      83 -40.6222      84 -40.7188      85 -56.9339
      86 -56.9093      87 -56.9342      88 -56.9097      89 -56.9339      90 -56.9093
      91 -56.9096      92 -56.9341      93 -56.9190      94 -56.9237      95 -56.9366
      96 -56.9101      97 -56.9194      98 -56.9241      99 -56.9101     100 -56.9362
     101 -56.9192     102 -56.9236     103 -56.9368     104 -56.9104     105 -56.9239
     106 -56.9195     107 -56.9362     108 -56.9100     109 -56.4947     110 -56.4935
     111 -56.4949     112 -56.4939     113 -56.4936     114 -56.4943     115 -56.4943
     116 -56.4934     117 -56.4906     118 -56.4895     119 -56.5114     120 -56.4727
     121 -56.4911     122 -56.4900     123 -56.5110     124 -56.4728     125 -56.4897
     126 -56.4913     127 -56.5116     128 -56.4730     129 -56.4909     130 -56.4894
     131 -56.4729     132 -56.5112     133 -56.7255     134 -56.6789     135 -56.7257
     136 -56.6791     137 -56.7250     138 -56.6787     139 -56.7251     140 -56.6788
     141 -56.6829     142 -56.6840     143 -56.6942     144 -56.6742     145 -56.6845
     146 -56.6836     147 -56.6742     148 -56.6943     149 -56.6832     150 -56.6840
     151 -56.6943     152 -56.6745     153 -56.6846     154 -56.6837     155 -56.6944
     156 -56.6743     157 -57.2934     158 -57.2294     159 -57.2935     160 -57.2296
     161 -57.2930     162 -57.2288     163 -57.2930     164 -57.2290     165 -57.2279
     166 -57.2306     167 -57.2295     168 -57.2302     169 -57.2314     170 -57.2289
     171 -57.2304     172 -57.2302     173 -57.2294     174 -57.2302     175 -57.2298
     176 -57.2306     177 -57.2309     178 -57.2303     179 -57.2302     180 -57.2304
     181 -57.2343     182 -57.2228     183 -57.2346     184 -57.2231     185 -57.2235
     186 -57.2344     187 -57.2343     188 -57.2236     189 -57.2262     190 -57.2315
     191 -57.2355     192 -57.2325     193 -57.2322     194 -57.2269     195 -57.2346
     196 -57.2320     197 -57.2330     198 -57.2261     199 -57.2356     200 -57.2327
     201 -57.2256     202 -57.2322     203 -57.2347     204 -57.2321     205 -72.3217
     206 -71.9304     207 -72.3218     208 -71.9305     209 -72.3217     210 -71.9301
     211 -72.3217     212 -71.9302     213 -71.9299     214 -71.9199     215 -71.9269
     216 -71.9181     217 -71.9205     218 -71.9304     219 -71.9188     220 -71.9272
     221 -71.9300     222 -71.9202     223 -71.9270     224 -71.9183     225 -71.9207
     226 -71.9305     227 -71.9273     228 -71.9189     229 -71.9340     230 -71.9240
     231 -71.9343     232 -71.9242     233 -71.9242     234 -71.9344     235 -71.9344
     236 -71.9244     237 -71.9177     238 -71.9321     239 -72.0157     240 -71.9148
     241 -71.9329     242 -71.9187     243 -72.0149     244 -71.9139     245 -71.9334
     246 -71.9195     247 -72.0158     248 -71.9149     249 -71.9185     250 -71.9324
     251 -72.0148     252 -71.9139
 
 
 
 E-fermi :  -2.7126     XC(G=0):  -3.7785     alpha+bet : -2.8471


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7617      1.00000
      2     -23.7048      1.00000
      3     -23.6421      1.00000
      4     -23.6068      1.00000
      5     -23.5873      1.00000
      6     -23.5859      1.00000
      7     -23.5849      1.00000
      8     -23.5563      1.00000
      9     -23.5558      1.00000
     10     -23.5543      1.00000
     11     -23.5539      1.00000
     12     -23.5424      1.00000
     13     -23.5230      1.00000
     14     -23.5124      1.00000
     15     -23.4843      1.00000
     16     -23.4824      1.00000
     17     -23.4823      1.00000
     18     -23.4608      1.00000
     19     -23.4602      1.00000
     20     -23.4592      1.00000
     21     -23.4586      1.00000
     22     -23.4523      1.00000
     23     -23.4364      1.00000
     24     -23.4290      1.00000
     25     -19.3847      1.00000
     26     -19.3816      1.00000
     27     -19.3815      1.00000
     28     -19.3788      1.00000
     29     -19.3711      1.00000
     30     -19.3678      1.00000
     31     -19.3676      1.00000
     32     -19.3651      1.00000
     33     -17.8941      1.00000
     34     -17.8556      1.00000
     35     -17.8332      1.00000
     36     -17.8223      1.00000
     37     -17.8204      1.00000
     38     -17.8202      1.00000
     39     -17.8032      1.00000
     40     -17.7991      1.00000
     41     -17.7980      1.00000
     42     -17.7964      1.00000
     43     -17.7911      1.00000
     44     -17.7879      1.00000
     45     -17.7855      1.00000
     46     -17.7835      1.00000
     47     -17.7689      1.00000
     48     -17.7654      1.00000
     49     -17.7595      1.00000
     50     -17.7564      1.00000
     51     -17.7557      1.00000
     52     -17.7448      1.00000
     53     -17.7383      1.00000
     54     -17.7350      1.00000
     55     -17.7263      1.00000
     56     -17.7214      1.00000
     57     -17.6977      1.00000
     58     -17.6886      1.00000
     59     -17.6881      1.00000
     60     -17.6852      1.00000
     61     -17.6661      1.00000
     62     -17.6555      1.00000
     63     -17.6341      1.00000
     64     -17.6334      1.00000
     65     -17.6303      1.00000
     66     -17.6292      1.00000
     67     -17.5865      1.00000
     68     -17.5662      1.00000
     69     -17.5649      1.00000
     70     -17.5396      1.00000
     71     -17.5206      1.00000
     72     -17.5197      1.00000
     73     -16.8121      1.00000
     74     -16.7483      1.00000
     75     -16.7470      1.00000
     76     -16.7436      1.00000
     77     -16.6908      1.00000
     78     -16.6898      1.00000
     79     -16.6882      1.00000
     80     -16.6395      1.00000
     81     -15.8498      1.00000
     82     -15.8220      1.00000
     83     -15.8141      1.00000
     84     -15.8106      1.00000
     85     -15.7991      1.00000
     86     -15.7710      1.00000
     87     -15.7701      1.00000
     88     -15.7611      1.00000
     89     -15.7553      1.00000
     90     -15.7543      1.00000
     91     -15.7524      1.00000
     92     -15.7257      1.00000
     93     -15.7194      1.00000
     94     -15.7119      1.00000
     95     -15.7057      1.00000
     96     -15.6977      1.00000
     97     -13.5732      1.00000
     98     -13.5558      1.00000
     99     -13.5376      1.00000
    100     -13.5360      1.00000
    101     -13.5224      1.00000
    102     -13.4977      1.00000
    103     -13.4922      1.00000
    104     -13.4848      1.00000
    105     -13.4800      1.00000
    106     -13.4772      1.00000
    107     -13.4694      1.00000
    108     -13.4422      1.00000
    109     -13.4400      1.00000
    110     -13.4288      1.00000
    111     -13.4181      1.00000
    112     -13.4025      1.00000
    113     -12.9768      1.00000
    114     -12.8744      1.00000
    115     -12.8737      1.00000
    116     -12.8716      1.00000
    117     -12.7631      1.00000
    118     -12.7592      1.00000
    119     -12.7592      1.00000
    120     -12.6432      1.00000
    121     -12.3323      1.00000
    122     -12.3147      1.00000
    123     -12.2389      1.00000
    124     -12.2292      1.00000
    125     -12.2243      1.00000
    126     -12.2237      1.00000
    127     -12.1409      1.00000
    128     -12.1376      1.00000
    129     -12.1343      1.00000
    130     -12.1237      1.00000
    131     -12.1122      1.00000
    132     -12.1068      1.00000
    133     -12.1050      1.00000
    134     -12.1047      1.00000
    135     -12.0960      1.00000
    136     -12.0105      1.00000
    137     -12.0056      1.00000
    138     -12.0048      1.00000
    139     -11.9931      1.00000
    140     -11.9871      1.00000
    141     -11.9861      1.00000
    142     -11.9416      1.00000
    143     -11.9119      1.00000
    144     -11.9076      1.00000
    145     -11.7532      1.00000
    146     -11.7208      1.00000
    147     -11.6861      1.00000
    148     -11.5772      1.00000
    149     -11.5650      1.00000
    150     -11.5621      1.00000
    151     -11.5614      1.00000
    152     -11.5602      1.00000
    153     -11.5577      1.00000
    154     -11.4675      1.00000
    155     -11.4581      1.00000
    156     -11.4575      1.00000
    157     -11.4575      1.00000
    158     -11.4459      1.00000
    159     -11.4380      1.00000
    160     -11.4080      1.00000
    161     -11.4067      1.00000
    162     -11.4040      1.00000
    163     -11.3159      1.00000
    164     -11.3048      1.00000
    165     -11.2272      1.00000
    166     -11.2266      1.00000
    167     -11.2231      1.00000
    168     -11.0925      1.00000
    169     -10.6248      1.00000
    170     -10.5660      1.00000
    171     -10.4658      1.00000
    172     -10.4452      1.00000
    173     -10.4260      1.00000
    174     -10.2878      1.00000
    175     -10.2784      1.00000
    176     -10.2773      1.00000
    177     -10.2093      1.00000
    178     -10.1909      1.00000
    179     -10.1876      1.00000
    180     -10.1173      1.00000
    181     -10.0981      1.00000
    182     -10.0874      1.00000
    183      -9.9639      1.00000
    184      -9.9329      1.00000
    185      -9.8208      1.00000
    186      -9.7330      1.00000
    187      -9.7309      1.00000
    188      -9.7268      1.00000
    189      -9.6598      1.00000
    190      -9.6575      1.00000
    191      -9.6556      1.00000
    192      -9.5965      1.00000
    193      -9.1590      1.00000
    194      -9.1010      1.00000
    195      -9.0835      1.00000
    196      -9.0825      1.00000
    197      -9.0804      1.00000
    198      -9.0523      1.00000
    199      -9.0316      1.00000
    200      -9.0255      1.00000
    201      -8.9951      1.00000
    202      -8.9943      1.00000
    203      -8.9898      1.00000
    204      -8.9555      1.00000
    205      -8.9521      1.00000
    206      -8.9488      1.00000
    207      -8.9393      1.00000
    208      -8.8928      1.00000
    209      -8.8838      1.00000
    210      -8.7910      1.00000
    211      -8.7646      1.00000
    212      -8.7246      1.00000
    213      -8.6890      1.00000
    214      -8.6702      1.00000
    215      -8.6410      1.00000
    216      -8.6388      1.00000
    217      -8.6357      1.00000
    218      -8.5613      1.00000
    219      -8.5568      1.00000
    220      -8.5001      1.00000
    221      -8.4964      1.00000
    222      -8.4756      1.00000
    223      -8.4641      1.00000
    224      -8.3911      1.00000
    225      -8.3574      1.00000
    226      -8.3528      1.00000
    227      -8.3299      1.00000
    228      -8.3077      1.00000
    229      -8.3074      1.00000
    230      -8.2811      1.00000
    231      -8.2736      1.00000
    232      -8.1892      1.00000
    233      -8.1790      1.00000
    234      -8.1540      1.00000
    235      -8.1283      1.00000
    236      -8.1098      1.00000
    237      -8.0860      1.00000
    238      -8.0672      1.00000
    239      -8.0637      1.00000
    240      -8.0548      1.00000
    241      -8.0533      1.00000
    242      -8.0502      1.00000
    243      -8.0098      1.00000
    244      -8.0001      1.00000
    245      -7.9932      1.00000
    246      -7.9881      1.00000
    247      -7.9790      1.00000
    248      -7.9766      1.00000
    249      -7.9667      1.00000
    250      -7.9629      1.00000
    251      -7.9622      1.00000
    252      -7.9401      1.00000
    253      -7.9260      1.00000
    254      -7.8770      1.00000
    255      -7.7934      1.00000
    256      -7.7753      1.00000
    257      -7.7639      1.00000
    258      -7.7597      1.00000
    259      -7.7412      1.00000
    260      -7.7343      1.00000
    261      -7.6900      1.00000
    262      -7.6303      1.00000
    263      -7.6259      1.00000
    264      -7.6098      1.00000
    265      -7.6055      1.00000
    266      -7.5990      1.00000
    267      -7.5316      1.00000
    268      -7.5193      1.00000
    269      -7.5083      1.00000
    270      -7.4557      1.00000
    271      -7.4378      1.00000
    272      -7.3646      1.00000
    273      -7.3417      1.00000
    274      -7.3137      1.00000
    275      -7.3070      1.00000
    276      -7.2955      1.00000
    277      -7.2857      1.00000
    278      -7.2798      1.00000
    279      -7.2243      1.00000
    280      -7.2134      1.00000
    281      -7.1978      1.00000
    282      -7.1929      1.00000
    283      -7.1710      1.00000
    284      -7.1665      1.00000
    285      -7.1591      1.00000
    286      -7.1283      1.00000
    287      -7.1156      1.00000
    288      -7.0843      1.00000
    289      -7.0681      1.00000
    290      -6.9719      1.00000
    291      -6.8329      1.00000
    292      -6.8091      1.00000
    293      -6.8079      1.00000
    294      -6.8028      1.00000
    295      -6.7761      1.00000
    296      -6.7585      1.00000
    297      -6.7553      1.00000
    298      -6.6965      1.00000
    299      -6.6744      1.00000
    300      -6.6697      1.00000
    301      -6.5932      1.00000
    302      -6.4790      1.00000
    303      -6.4645      1.00000
    304      -6.4601      1.00000
    305      -6.4419      1.00000
    306      -6.4356      1.00000
    307      -6.2872      1.00000
    308      -6.2249      1.00000
    309      -6.2125      1.00000
    310      -6.2072      1.00000
    311      -6.1500      1.00000
    312      -6.1349      1.00000
    313      -6.1344      1.00000
    314      -6.0921      1.00000
    315      -6.0773      1.00000
    316      -5.9750      1.00000
    317      -5.9694      1.00000
    318      -5.9504      1.00000
    319      -5.9363      1.00000
    320      -5.9287      1.00000
    321      -5.9059      1.00000
    322      -5.8862      1.00000
    323      -5.8851      1.00000
    324      -5.8743      1.00000
    325      -5.8098      1.00000
    326      -5.8052      1.00000
    327      -5.7604      1.00000
    328      -5.7422      1.00000
    329      -5.7335      1.00000
    330      -5.6327      1.00000
    331      -5.6318      1.00000
    332      -5.5962      1.00000
    333      -5.5874      1.00000
    334      -5.5800      1.00000
    335      -5.5162      1.00000
    336      -5.5131      1.00000
    337      -5.4764      1.00000
    338      -5.4696      1.00000
    339      -5.4503      1.00000
    340      -5.4202      1.00000
    341      -5.4125      1.00000
    342      -5.3629      1.00000
    343      -5.3519      1.00000
    344      -5.3510      1.00000
    345      -5.3310      1.00000
    346      -5.3291      1.00000
    347      -5.3188      1.00000
    348      -5.2732      1.00000
    349      -5.2666      1.00000
    350      -5.2391      1.00000
    351      -5.2376      1.00000
    352      -5.2372      1.00000
    353      -5.2160      1.00000
    354      -5.1213      1.00000
    355      -5.1082      1.00000
    356      -5.0454      1.00000
    357      -5.0320      1.00000
    358      -5.0067      1.00000
    359      -4.9539      1.00000
    360      -4.9424      1.00000
    361      -4.8362      1.00000
    362      -4.8256      1.00000
    363      -4.7905      1.00000
    364      -4.7505      1.00000
    365      -4.6633      1.00000
    366      -4.6562      1.00000
    367      -4.5392      1.00000
    368      -4.3338      1.00000
    369      -4.3328      1.00000
    370      -4.3314      1.00000
    371      -4.3306      1.00000
    372      -4.3138      1.00000
    373      -4.3087      1.00000
    374      -4.2987      1.00000
    375      -4.2744      1.00000
    376      -4.2451      1.00000
    377      -4.1414      1.00000
    378      -4.1117      1.00000
    379      -4.1053      1.00000
    380      -4.1049      1.00000
    381      -4.0957      1.00000
    382      -4.0694      1.00000
    383      -4.0211      1.00000
    384      -4.0130      1.00000
    385      -4.0071      1.00000
    386      -3.9492      1.00000
    387      -3.8881      1.00000
    388      -3.8676      1.00000
    389      -3.8594      1.00000
    390      -3.7857      1.00000
    391      -3.7829      1.00000
    392      -3.7759      1.00000
    393      -3.6479      1.00000
    394      -3.6453      1.00000
    395      -3.6417      1.00000
    396      -3.5228      1.00000
    397      -3.1957      1.00000
    398      -3.1881      1.00000
    399      -3.1049      1.00000
    400      -3.1016      1.00000
    401      -3.1004      1.00000
    402      -3.0512      1.00000
    403      -3.0407      1.00000
    404      -3.0403      1.00000
    405      -3.0068      1.00000
    406      -3.0023      1.00000
    407      -2.9998      1.00000
    408      -2.9578      1.00000
    409      -2.9572      1.00000
    410      -2.9504      1.00000
    411      -2.9048      1.00000
    412      -2.8961      1.00000
    413      -1.8394      0.00000
    414      -0.2233      0.00000
    415      -0.1958      0.00000
    416      -0.0383      0.00000
    417       0.2909      0.00000
    418       0.2973      0.00000
    419       0.3082      0.00000
    420       0.3146      0.00000
    421       0.3310      0.00000
    422       0.4267      0.00000
    423       0.4363      0.00000
    424       0.4367      0.00000
    425       0.4457      0.00000
    426       0.4470      0.00000
    427       0.4598      0.00000
    428       0.5022      0.00000
    429       0.5414      0.00000
    430       0.5509      0.00000
    431       0.5575      0.00000
    432       0.6073      0.00000
    433       0.6172      0.00000
    434       0.7374      0.00000
    435       0.7569      0.00000
    436       0.7726      0.00000
    437       0.8399      0.00000
    438       0.8411      0.00000
    439       0.8486      0.00000
    440       0.8606      0.00000
    441       0.9300      0.00000
    442       0.9402      0.00000
    443       0.9741      0.00000
    444       1.0033      0.00000
    445       1.0997      0.00000
    446       1.1183      0.00000
    447       1.1294      0.00000
    448       1.1581      0.00000
    449       1.1896      0.00000
    450       1.2026      0.00000
    451       1.2169      0.00000
    452       1.2308      0.00000
    453       1.3529      0.00000
    454       1.3873      0.00000
    455       1.3962      0.00000
    456       1.4161      0.00000
    457       1.4506      0.00000
    458       1.4565      0.00000
    459       1.4823      0.00000
    460       1.4827      0.00000
    461       1.5064      0.00000
    462       1.5312      0.00000
    463       1.5484      0.00000
    464       1.5490      0.00000
    465       1.5730      0.00000
    466       1.6025      0.00000
    467       1.6039      0.00000
    468       1.6083      0.00000
    469       1.6140      0.00000
    470       1.6378      0.00000
    471       1.6485      0.00000
    472       1.6709      0.00000
    473       1.7750      0.00000
    474       1.7882      0.00000
    475       1.8190      0.00000
    476       1.8327      0.00000
    477       1.8425      0.00000
    478       1.8639      0.00000
    479       1.8988      0.00000
    480       1.9060      0.00000
    481       1.9129      0.00000
    482       1.9358      0.00000
    483       1.9374      0.00000
    484       1.9544      0.00000
    485       1.9592      0.00000
    486       1.9770      0.00000
    487       1.9833      0.00000
    488       2.1455      0.00000
    489       2.1769      0.00000
    490       2.1825      0.00000
    491       2.1956      0.00000
    492       2.2643      0.00000
    493       2.4083      0.00000
    494       2.4092      0.00000
    495       2.4234      0.00000
    496       2.4238      0.00000
    497       2.4958      0.00000
    498       2.5204      0.00000
    499       2.5216      0.00000
    500       2.5387      0.00000
    501       2.5549      0.00000
    502       2.7397      0.00000
    503       2.7405      0.00000
    504       2.7515      0.00000
    505       2.7686      0.00000
    506       2.7778      0.00000
    507       2.8502      0.00000
    508       2.8596      0.00000
    509       2.8820      0.00000
    510       2.8904      0.00000
    511       2.9024      0.00000
    512       2.9565      0.00000
    513       3.0150      0.00000
    514       3.0215      0.00000
    515       3.0398      0.00000
    516       3.0563      0.00000
    517       3.0745      0.00000
    518       3.0848      0.00000
    519       3.0918      0.00000
    520       3.1731      0.00000
    521       3.1920      0.00000
    522       3.1923      0.00000
    523       3.2357      0.00000
    524       3.2672      0.00000
    525       3.3118      0.00000
    526       3.3259      0.00000
    527       3.3393      0.00000
    528       3.3631      0.00000
    529       3.3835      0.00000
    530       3.3966      0.00000
    531       3.4264      0.00000
    532       3.4445      0.00000
    533       3.4752      0.00000
    534       3.5238      0.00000
    535       3.5371      0.00000
    536       3.5399      0.00000
    537       3.5800      0.00000
    538       3.6339      0.00000
    539       3.6786      0.00000
    540       3.7709      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8147      1.00000
      2     -23.7563      1.00000
      3     -23.6936      1.00000
      4     -23.6582      1.00000
      5     -23.5876      1.00000
      6     -23.5860      1.00000
      7     -23.5849      1.00000
      8     -23.5567      1.00000
      9     -23.5558      1.00000
     10     -23.5543      1.00000
     11     -23.5539      1.00000
     12     -23.5424      1.00000
     13     -23.5230      1.00000
     14     -23.5124      1.00000
     15     -23.4844      1.00000
     16     -23.4825      1.00000
     17     -23.4824      1.00000
     18     -23.4608      1.00000
     19     -23.4602      1.00000
     20     -23.4593      1.00000
     21     -23.4588      1.00000
     22     -23.4523      1.00000
     23     -23.4364      1.00000
     24     -23.4290      1.00000
     25     -19.3847      1.00000
     26     -19.3816      1.00000
     27     -19.3815      1.00000
     28     -19.3788      1.00000
     29     -19.3721      1.00000
     30     -19.3688      1.00000
     31     -19.3686      1.00000
     32     -19.3661      1.00000
     33     -17.9319      1.00000
     34     -17.8590      1.00000
     35     -17.8367      1.00000
     36     -17.8351      1.00000
     37     -17.8253      1.00000
     38     -17.8250      1.00000
     39     -17.8061      1.00000
     40     -17.8029      1.00000
     41     -17.8019      1.00000
     42     -17.7970      1.00000
     43     -17.7960      1.00000
     44     -17.7952      1.00000
     45     -17.7886      1.00000
     46     -17.7836      1.00000
     47     -17.7790      1.00000
     48     -17.7731      1.00000
     49     -17.7633      1.00000
     50     -17.7606      1.00000
     51     -17.7572      1.00000
     52     -17.7476      1.00000
     53     -17.7416      1.00000
     54     -17.7386      1.00000
     55     -17.7351      1.00000
     56     -17.7337      1.00000
     57     -17.6991      1.00000
     58     -17.6977      1.00000
     59     -17.6899      1.00000
     60     -17.6884      1.00000
     61     -17.6856      1.00000
     62     -17.6656      1.00000
     63     -17.6342      1.00000
     64     -17.6336      1.00000
     65     -17.6304      1.00000
     66     -17.6294      1.00000
     67     -17.5993      1.00000
     68     -17.5663      1.00000
     69     -17.5650      1.00000
     70     -17.5507      1.00000
     71     -17.5208      1.00000
     72     -17.5197      1.00000
     73     -16.8184      1.00000
     74     -16.7531      1.00000
     75     -16.7511      1.00000
     76     -16.7488      1.00000
     77     -16.6958      1.00000
     78     -16.6937      1.00000
     79     -16.6911      1.00000
     80     -16.6423      1.00000
     81     -15.8592      1.00000
     82     -15.8222      1.00000
     83     -15.8211      1.00000
     84     -15.8115      1.00000
     85     -15.7993      1.00000
     86     -15.7797      1.00000
     87     -15.7731      1.00000
     88     -15.7662      1.00000
     89     -15.7554      1.00000
     90     -15.7550      1.00000
     91     -15.7526      1.00000
     92     -15.7311      1.00000
     93     -15.7212      1.00000
     94     -15.7121      1.00000
     95     -15.7065      1.00000
     96     -15.6979      1.00000
     97     -13.5782      1.00000
     98     -13.5567      1.00000
     99     -13.5423      1.00000
    100     -13.5412      1.00000
    101     -13.5233      1.00000
    102     -13.5007      1.00000
    103     -13.4945      1.00000
    104     -13.4859      1.00000
    105     -13.4832      1.00000
    106     -13.4796      1.00000
    107     -13.4739      1.00000
    108     -13.4444      1.00000
    109     -13.4426      1.00000
    110     -13.4301      1.00000
    111     -13.4226      1.00000
    112     -13.4044      1.00000
    113     -12.9811      1.00000
    114     -12.8784      1.00000
    115     -12.8781      1.00000
    116     -12.8760      1.00000
    117     -12.7669      1.00000
    118     -12.7641      1.00000
    119     -12.7632      1.00000
    120     -12.6472      1.00000
    121     -12.3448      1.00000
    122     -12.3162      1.00000
    123     -12.2454      1.00000
    124     -12.2349      1.00000
    125     -12.2285      1.00000
    126     -12.2256      1.00000
    127     -12.1440      1.00000
    128     -12.1408      1.00000
    129     -12.1405      1.00000
    130     -12.1347      1.00000
    131     -12.1257      1.00000
    132     -12.1108      1.00000
    133     -12.1075      1.00000
    134     -12.1054      1.00000
    135     -12.0962      1.00000
    136     -12.0150      1.00000
    137     -12.0137      1.00000
    138     -12.0128      1.00000
    139     -11.9969      1.00000
    140     -11.9894      1.00000
    141     -11.9883      1.00000
    142     -11.9509      1.00000
    143     -11.9169      1.00000
    144     -11.9091      1.00000
    145     -11.7709      1.00000
    146     -11.7219      1.00000
    147     -11.6890      1.00000
    148     -11.5829      1.00000
    149     -11.5737      1.00000
    150     -11.5694      1.00000
    151     -11.5628      1.00000
    152     -11.5626      1.00000
    153     -11.5597      1.00000
    154     -11.4870      1.00000
    155     -11.4636      1.00000
    156     -11.4601      1.00000
    157     -11.4593      1.00000
    158     -11.4502      1.00000
    159     -11.4413      1.00000
    160     -11.4143      1.00000
    161     -11.4097      1.00000
    162     -11.4077      1.00000
    163     -11.3251      1.00000
    164     -11.3064      1.00000
    165     -11.2344      1.00000
    166     -11.2303      1.00000
    167     -11.2283      1.00000
    168     -11.0996      1.00000
    169     -10.6490      1.00000
    170     -10.5664      1.00000
    171     -10.4726      1.00000
    172     -10.4580      1.00000
    173     -10.4264      1.00000
    174     -10.3055      1.00000
    175     -10.2857      1.00000
    176     -10.2793      1.00000
    177     -10.2193      1.00000
    178     -10.2055      1.00000
    179     -10.1915      1.00000
    180     -10.1430      1.00000
    181     -10.1060      1.00000
    182     -10.0877      1.00000
    183      -9.9792      1.00000
    184      -9.9331      1.00000
    185      -9.8230      1.00000
    186      -9.7348      1.00000
    187      -9.7339      1.00000
    188      -9.7280      1.00000
    189      -9.6639      1.00000
    190      -9.6596      1.00000
    191      -9.6569      1.00000
    192      -9.5996      1.00000
    193      -9.1628      1.00000
    194      -9.1075      1.00000
    195      -9.0879      1.00000
    196      -9.0866      1.00000
    197      -9.0841      1.00000
    198      -9.0600      1.00000
    199      -9.0329      1.00000
    200      -9.0266      1.00000
    201      -8.9989      1.00000
    202      -8.9975      1.00000
    203      -8.9945      1.00000
    204      -8.9706      1.00000
    205      -8.9568      1.00000
    206      -8.9544      1.00000
    207      -8.9511      1.00000
    208      -8.8963      1.00000
    209      -8.8891      1.00000
    210      -8.7917      1.00000
    211      -8.7646      1.00000
    212      -8.7265      1.00000
    213      -8.7070      1.00000
    214      -8.6713      1.00000
    215      -8.6425      1.00000
    216      -8.6412      1.00000
    217      -8.6358      1.00000
    218      -8.5837      1.00000
    219      -8.5706      1.00000
    220      -8.5005      1.00000
    221      -8.4970      1.00000
    222      -8.4758      1.00000
    223      -8.4643      1.00000
    224      -8.3930      1.00000
    225      -8.3595      1.00000
    226      -8.3580      1.00000
    227      -8.3307      1.00000
    228      -8.3304      1.00000
    229      -8.3158      1.00000
    230      -8.3077      1.00000
    231      -8.2824      1.00000
    232      -8.1900      1.00000
    233      -8.1884      1.00000
    234      -8.1541      1.00000
    235      -8.1370      1.00000
    236      -8.1179      1.00000
    237      -8.1102      1.00000
    238      -8.0910      1.00000
    239      -8.0738      1.00000
    240      -8.0698      1.00000
    241      -8.0565      1.00000
    242      -8.0541      1.00000
    243      -8.0507      1.00000
    244      -8.0035      1.00000
    245      -7.9966      1.00000
    246      -7.9886      1.00000
    247      -7.9807      1.00000
    248      -7.9774      1.00000
    249      -7.9674      1.00000
    250      -7.9656      1.00000
    251      -7.9631      1.00000
    252      -7.9556      1.00000
    253      -7.9282      1.00000
    254      -7.9154      1.00000
    255      -7.8772      1.00000
    256      -7.7960      1.00000
    257      -7.7767      1.00000
    258      -7.7634      1.00000
    259      -7.7422      1.00000
    260      -7.7365      1.00000
    261      -7.6927      1.00000
    262      -7.6832      1.00000
    263      -7.6306      1.00000
    264      -7.6262      1.00000
    265      -7.6116      1.00000
    266      -7.6051      1.00000
    267      -7.6026      1.00000
    268      -7.5398      1.00000
    269      -7.5118      1.00000
    270      -7.4772      1.00000
    271      -7.4582      1.00000
    272      -7.4381      1.00000
    273      -7.3691      1.00000
    274      -7.3603      1.00000
    275      -7.3073      1.00000
    276      -7.2968      1.00000
    277      -7.2903      1.00000
    278      -7.2827      1.00000
    279      -7.2271      1.00000
    280      -7.2151      1.00000
    281      -7.2053      1.00000
    282      -7.1943      1.00000
    283      -7.1717      1.00000
    284      -7.1684      1.00000
    285      -7.1600      1.00000
    286      -7.1309      1.00000
    287      -7.1208      1.00000
    288      -7.1099      1.00000
    289      -7.0727      1.00000
    290      -6.9778      1.00000
    291      -6.8795      1.00000
    292      -6.8361      1.00000
    293      -6.8290      1.00000
    294      -6.8052      1.00000
    295      -6.7904      1.00000
    296      -6.7603      1.00000
    297      -6.7567      1.00000
    298      -6.6967      1.00000
    299      -6.6857      1.00000
    300      -6.6706      1.00000
    301      -6.6096      1.00000
    302      -6.4812      1.00000
    303      -6.4809      1.00000
    304      -6.4800      1.00000
    305      -6.4460      1.00000
    306      -6.4424      1.00000
    307      -6.3473      1.00000
    308      -6.2443      1.00000
    309      -6.2336      1.00000
    310      -6.2166      1.00000
    311      -6.1524      1.00000
    312      -6.1378      1.00000
    313      -6.1355      1.00000
    314      -6.0944      1.00000
    315      -6.0790      1.00000
    316      -6.0253      1.00000
    317      -6.0171      1.00000
    318      -5.9943      1.00000
    319      -5.9532      1.00000
    320      -5.9420      1.00000
    321      -5.9367      1.00000
    322      -5.9067      1.00000
    323      -5.8906      1.00000
    324      -5.8884      1.00000
    325      -5.8755      1.00000
    326      -5.8292      1.00000
    327      -5.7811      1.00000
    328      -5.7538      1.00000
    329      -5.7410      1.00000
    330      -5.7195      1.00000
    331      -5.6452      1.00000
    332      -5.5967      1.00000
    333      -5.5876      1.00000
    334      -5.5871      1.00000
    335      -5.5866      1.00000
    336      -5.5333      1.00000
    337      -5.5172      1.00000
    338      -5.4855      1.00000
    339      -5.4699      1.00000
    340      -5.4594      1.00000
    341      -5.4514      1.00000
    342      -5.4148      1.00000
    343      -5.3923      1.00000
    344      -5.3922      1.00000
    345      -5.3372      1.00000
    346      -5.3356      1.00000
    347      -5.3343      1.00000
    348      -5.3297      1.00000
    349      -5.3187      1.00000
    350      -5.2857      1.00000
    351      -5.2758      1.00000
    352      -5.2667      1.00000
    353      -5.2395      1.00000
    354      -5.2303      1.00000
    355      -5.2257      1.00000
    356      -5.1194      1.00000
    357      -5.0684      1.00000
    358      -5.0456      1.00000
    359      -5.0077      1.00000
    360      -4.9597      1.00000
    361      -4.9539      1.00000
    362      -4.8393      1.00000
    363      -4.7906      1.00000
    364      -4.7510      1.00000
    365      -4.6635      1.00000
    366      -4.6562      1.00000
    367      -4.5643      1.00000
    368      -4.3378      1.00000
    369      -4.3329      1.00000
    370      -4.3315      1.00000
    371      -4.3306      1.00000
    372      -4.3221      1.00000
    373      -4.3140      1.00000
    374      -4.3096      1.00000
    375      -4.3034      1.00000
    376      -4.2948      1.00000
    377      -4.1486      1.00000
    378      -4.1117      1.00000
    379      -4.1060      1.00000
    380      -4.1049      1.00000
    381      -4.0957      1.00000
    382      -4.0823      1.00000
    383      -4.0452      1.00000
    384      -4.0131      1.00000
    385      -4.0071      1.00000
    386      -3.9650      1.00000
    387      -3.8987      1.00000
    388      -3.8679      1.00000
    389      -3.8595      1.00000
    390      -3.7927      1.00000
    391      -3.7905      1.00000
    392      -3.7880      1.00000
    393      -3.6524      1.00000
    394      -3.6501      1.00000
    395      -3.6469      1.00000
    396      -3.5258      1.00000
    397      -3.1957      1.00000
    398      -3.1953      1.00000
    399      -3.1086      1.00000
    400      -3.1041      1.00000
    401      -3.1017      1.00000
    402      -3.0598      1.00000
    403      -3.0418      1.00000
    404      -3.0411      1.00000
    405      -3.0092      1.00000
    406      -3.0047      1.00000
    407      -3.0026      1.00000
    408      -2.9626      1.00000
    409      -2.9591      1.00000
    410      -2.9505      1.00000
    411      -2.9074      1.00000
    412      -2.8965      1.00000
    413      -2.7579      1.00000
    414      -0.2235      0.00000
    415      -0.1958      0.00000
    416      -0.0410      0.00000
    417       0.2861      0.00000
    418       0.2960      0.00000
    419       0.3081      0.00000
    420       0.3125      0.00000
    421       0.3308      0.00000
    422       0.4266      0.00000
    423       0.4351      0.00000
    424       0.4354      0.00000
    425       0.4449      0.00000
    426       0.4451      0.00000
    427       0.4594      0.00000
    428       0.5022      0.00000
    429       0.5410      0.00000
    430       0.5495      0.00000
    431       0.5570      0.00000
    432       0.6072      0.00000
    433       0.6157      0.00000
    434       0.7368      0.00000
    435       0.7568      0.00000
    436       0.7662      0.00000
    437       0.8398      0.00000
    438       0.8410      0.00000
    439       0.8485      0.00000
    440       0.8606      0.00000
    441       0.9278      0.00000
    442       0.9401      0.00000
    443       0.9689      0.00000
    444       0.9971      0.00000
    445       1.0974      0.00000
    446       1.1181      0.00000
    447       1.1227      0.00000
    448       1.1570      0.00000
    449       1.1888      0.00000
    450       1.1998      0.00000
    451       1.2095      0.00000
    452       1.2229      0.00000
    453       1.3443      0.00000
    454       1.3654      0.00000
    455       1.3958      0.00000
    456       1.4144      0.00000
    457       1.4431      0.00000
    458       1.4515      0.00000
    459       1.4798      0.00000
    460       1.4808      0.00000
    461       1.5062      0.00000
    462       1.5303      0.00000
    463       1.5454      0.00000
    464       1.5483      0.00000
    465       1.5710      0.00000
    466       1.6006      0.00000
    467       1.6025      0.00000
    468       1.6031      0.00000
    469       1.6131      0.00000
    470       1.6359      0.00000
    471       1.6483      0.00000
    472       1.6583      0.00000
    473       1.7747      0.00000
    474       1.7873      0.00000
    475       1.8186      0.00000
    476       1.8319      0.00000
    477       1.8424      0.00000
    478       1.8633      0.00000
    479       1.8832      0.00000
    480       1.9012      0.00000
    481       1.9075      0.00000
    482       1.9303      0.00000
    483       1.9359      0.00000
    484       1.9532      0.00000
    485       1.9591      0.00000
    486       1.9767      0.00000
    487       1.9831      0.00000
    488       2.1459      0.00000
    489       2.1765      0.00000
    490       2.1815      0.00000
    491       2.1952      0.00000
    492       2.2644      0.00000
    493       2.4084      0.00000
    494       2.4092      0.00000
    495       2.4221      0.00000
    496       2.4234      0.00000
    497       2.4958      0.00000
    498       2.5202      0.00000
    499       2.5215      0.00000
    500       2.5384      0.00000
    501       2.5545      0.00000
    502       2.7396      0.00000
    503       2.7406      0.00000
    504       2.7515      0.00000
    505       2.7685      0.00000
    506       2.7777      0.00000
    507       2.8499      0.00000
    508       2.8596      0.00000
    509       2.8819      0.00000
    510       2.8903      0.00000
    511       2.9024      0.00000
    512       2.9562      0.00000
    513       3.0075      0.00000
    514       3.0228      0.00000
    515       3.0404      0.00000
    516       3.0561      0.00000
    517       3.0619      0.00000
    518       3.0849      0.00000
    519       3.0917      0.00000
    520       3.1839      0.00000
    521       3.1940      0.00000
    522       3.2150      0.00000
    523       3.2476      0.00000
    524       3.2677      0.00000
    525       3.3038      0.00000
    526       3.3188      0.00000
    527       3.3418      0.00000
    528       3.3782      0.00000
    529       3.3943      0.00000
    530       3.3952      0.00000
    531       3.4232      0.00000
    532       3.4567      0.00000
    533       3.4605      0.00000
    534       3.4609      0.00000
    535       3.5076      0.00000
    536       3.5242      0.00000
    537       3.5367      0.00000
    538       3.6042      0.00000
    539       3.6371      0.00000
    540       3.7252      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  31.347   0.007   0.000   0.000   0.014   0.001   0.000
  0.001   0.007   6.832   0.001   0.000  10.334   0.001   0.000
  0.000   0.000   0.001   6.813  -0.000   0.001  10.296  -0.000
  0.000   0.000   0.000  -0.000   6.814   0.000  -0.000  10.298
  0.004   0.014  10.334   0.001   0.000  14.657   0.002   0.000
  0.000   0.001   0.001  10.296  -0.000   0.002  14.593  -0.000
  0.000   0.000   0.000  -0.000  10.298   0.000  -0.000  14.597
  0.000   0.000   0.000  -0.000   0.006   0.000  -0.000   0.007
  0.001   0.002   0.000   0.004  -0.000   0.000   0.005  -0.000
 -0.007  -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  31.347   0.007   0.000   0.000   0.014   0.001   0.000
  0.001   0.007   6.832   0.001   0.000  10.334   0.001   0.000
  0.000   0.000   0.001   6.813  -0.000   0.001  10.296  -0.000
  0.000   0.000   0.000  -0.000   6.814   0.000  -0.000  10.298
  0.004   0.014  10.334   0.001   0.000  14.657   0.002   0.000
  0.000   0.001   0.001  10.296  -0.000   0.002  14.593  -0.000
  0.000   0.000   0.000  -0.000  10.298   0.000  -0.000  14.597
  0.000   0.000   0.000  -0.000   0.006   0.000  -0.000   0.007
  0.001   0.002   0.000   0.004  -0.000   0.000   0.005  -0.000
 -0.007  -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
  1.045  -0.040  -0.025  -0.001  -0.000   0.003   0.000   0.000  -0.000  -0.005   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  -0.004  -0.000  -0.001   0.000   0.000  -0.000   0.001   0.004   0.000  -0.004
 -0.001   0.000  -0.004   0.152   0.000   0.000  -0.015  -0.000   0.000  -0.006  -0.002   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.146   0.000  -0.000  -0.014  -0.009   0.000   0.000   0.000  -0.000
  0.003  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.015  -0.000  -0.000   0.002   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.014  -0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.009   0.000  -0.000   0.001   0.004  -0.000  -0.000  -0.002  -0.000
 -0.005   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        0.158   0.157   0.054   0.369
  2        0.158   0.157   0.054   0.369
  3        0.159   0.158   0.055   0.372
  4        0.158   0.156   0.054   0.368
  5        0.158   0.156   0.054   0.368
  6        0.156   0.155   0.054   0.365
  7        0.156   0.155   0.054   0.365
  8        0.155   0.151   0.052   0.357
  9        0.159   0.158   0.055   0.372
 10        0.158   0.156   0.054   0.369
 11        0.158   0.156   0.054   0.369
 12        0.415   0.412   9.089   9.917
 13        0.652   0.046   0.000   0.697
 14        0.651   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.697
 16        0.651   0.045   0.000   0.696
 17        0.651   0.045   0.000   0.696
 18        0.652   0.046   0.000   0.697
 19        0.652   0.046   0.000   0.697
 20        0.651   0.045   0.000   0.696
 21        0.651   0.046   0.000   0.697
 22        0.651   0.046   0.000   0.697
 23        0.650   0.045   0.000   0.695
 24        0.652   0.046   0.000   0.698
 25        0.651   0.046   0.000   0.697
 26        0.651   0.046   0.000   0.697
 27        0.650   0.045   0.000   0.696
 28        0.652   0.046   0.000   0.698
 29        0.651   0.046   0.000   0.697
 30        0.651   0.046   0.000   0.697
 31        0.650   0.045   0.000   0.695
 32        0.652   0.046   0.000   0.698
 33        0.651   0.046   0.000   0.697
 34        0.651   0.046   0.000   0.697
 35        0.652   0.046   0.000   0.698
 36        0.650   0.045   0.000   0.695
 37        0.646   0.047   0.000   0.693
 38        0.648   0.047   0.000   0.695
 39        0.646   0.047   0.000   0.693
 40        0.648   0.047   0.000   0.695
 41        0.646   0.047   0.000   0.693
 42        0.648   0.047   0.000   0.695
 43        0.646   0.047   0.000   0.693
 44        0.648   0.047   0.000   0.695
 45        0.649   0.047   0.000   0.696
 46        0.648   0.047   0.000   0.694
 47        0.648   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.696
 51        0.648   0.047   0.000   0.695
 52        0.648   0.047   0.000   0.694
 53        0.649   0.047   0.000   0.696
 54        0.648   0.047   0.000   0.694
 55        0.648   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.648   0.047   0.000   0.694
 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        0.646   0.048   0.000   0.694
 72        0.648   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.648   0.047   0.000   0.695
 75        0.646   0.048   0.000   0.694
 76        0.648   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.646   0.048   0.000   0.694
 80        0.648   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.695
 82        0.648   0.047   0.000   0.695
 83        0.646   0.048   0.000   0.694
 84        0.648   0.047   0.000   0.694
 85        0.859   1.766   0.000   2.625
 86        0.861   1.773   0.000   2.633
 87        0.859   1.766   0.000   2.625
 88        0.861   1.773   0.000   2.633
 89        0.859   1.766   0.000   2.625
 90        0.861   1.772   0.000   2.633
 91        0.861   1.772   0.000   2.633
 92        0.859   1.766   0.000   2.625
 93        0.860   1.770   0.000   2.630
 94        0.859   1.768   0.000   2.627
 95        0.859   1.765   0.000   2.624
 96        0.861   1.772   0.000   2.632
 97        0.860   1.770   0.000   2.630
 98        0.859   1.768   0.000   2.627
 99        0.861   1.772   0.000   2.632
100        0.859   1.765   0.000   2.624
101        0.860   1.770   0.000   2.630
102        0.859   1.768   0.000   2.627
103        0.859   1.765   0.000   2.624
104        0.860   1.772   0.000   2.632
105        0.859   1.768   0.000   2.627
106        0.860   1.770   0.000   2.630
107        0.859   1.765   0.000   2.624
108        0.861   1.772   0.000   2.632
109        0.865   1.779   0.000   2.644
110        0.864   1.778   0.000   2.642
111        0.865   1.779   0.000   2.644
112        0.864   1.778   0.000   2.642
113        0.864   1.778   0.000   2.642
114        0.865   1.779   0.000   2.644
115        0.865   1.779   0.000   2.644
116        0.864   1.778   0.000   2.642
117        0.865   1.779   0.000   2.644
118        0.864   1.779   0.000   2.643
119        0.863   1.774   0.000   2.638
120        0.866   1.783   0.000   2.649
121        0.865   1.779   0.000   2.644
122        0.864   1.779   0.000   2.643
123        0.863   1.774   0.000   2.638
124        0.866   1.783   0.000   2.649
125        0.864   1.779   0.000   2.643
126        0.865   1.779   0.000   2.644
127        0.863   1.774   0.000   2.638
128        0.866   1.783   0.000   2.649
129        0.865   1.779   0.000   2.644
130        0.864   1.779   0.000   2.643
131        0.866   1.783   0.000   2.649
132        0.863   1.774   0.000   2.638
133        0.859   1.792   0.000   2.651
134        0.861   1.799   0.000   2.660
135        0.859   1.792   0.000   2.651
136        0.861   1.799   0.000   2.660
137        0.859   1.792   0.000   2.651
138        0.861   1.799   0.000   2.659
139        0.859   1.792   0.000   2.651
140        0.861   1.799   0.000   2.659
141        0.860   1.797   0.000   2.657
142        0.860   1.796   0.000   2.656
143        0.859   1.793   0.000   2.652
144        0.861   1.799   0.000   2.660
145        0.860   1.796   0.000   2.656
146        0.860   1.797   0.000   2.657
147        0.861   1.799   0.000   2.660
148        0.859   1.793   0.000   2.653
149        0.860   1.797   0.000   2.657
150        0.860   1.796   0.000   2.656
151        0.859   1.793   0.000   2.653
152        0.861   1.799   0.000   2.660
153        0.860   1.796   0.000   2.656
154        0.860   1.797   0.000   2.657
155        0.859   1.793   0.000   2.653
156        0.861   1.799   0.000   2.660
157        0.867   1.773   0.000   2.639
158        0.867   1.773   0.000   2.640
159        0.867   1.773   0.000   2.639
160        0.867   1.773   0.000   2.640
161        0.867   1.773   0.000   2.639
162        0.867   1.773   0.000   2.640
163        0.867   1.773   0.000   2.639
164        0.867   1.773   0.000   2.640
165        0.867   1.772   0.000   2.639
166        0.867   1.772   0.000   2.638
167        0.867   1.770   0.000   2.637
168        0.867   1.773   0.000   2.640
169        0.867   1.772   0.000   2.639
170        0.867   1.772   0.000   2.640
171        0.867   1.773   0.000   2.640
172        0.867   1.771   0.000   2.637
173        0.867   1.773   0.000   2.640
174        0.867   1.771   0.000   2.638
175        0.867   1.770   0.000   2.637
176        0.867   1.773   0.000   2.640
177        0.867   1.771   0.000   2.638
178        0.867   1.773   0.000   2.640
179        0.867   1.771   0.000   2.637
180        0.867   1.773   0.000   2.640
181        0.867   1.770   0.000   2.637
182        0.867   1.774   0.000   2.641
183        0.867   1.770   0.000   2.637
184        0.867   1.774   0.000   2.641
185        0.867   1.774   0.000   2.641
186        0.867   1.770   0.000   2.636
187        0.867   1.770   0.000   2.637
188        0.867   1.774   0.000   2.641
189        0.867   1.772   0.000   2.639
190        0.867   1.772   0.000   2.639
191        0.866   1.768   0.000   2.634
192        0.867   1.774   0.000   2.641
193        0.867   1.772   0.000   2.639
194        0.867   1.772   0.000   2.639
195        0.866   1.768   0.000   2.634
196        0.867   1.774   0.000   2.641
197        0.867   1.772   0.000   2.639
198        0.867   1.772   0.000   2.639
199        0.866   1.768   0.000   2.634
200        0.867   1.774   0.000   2.641
201        0.867   1.772   0.000   2.639
202        0.867   1.772   0.000   2.639
203        0.866   1.768   0.000   2.634
204        0.867   1.774   0.000   2.641
205        1.238   2.616   0.000   3.854
206        1.243   2.620   0.000   3.863
207        1.238   2.616   0.000   3.854
208        1.243   2.620   0.000   3.863
209        1.238   2.616   0.000   3.854
210        1.243   2.620   0.000   3.863
211        1.238   2.616   0.000   3.854
212        1.243   2.620   0.000   3.863
213        1.244   2.618   0.000   3.861
214        1.244   2.619   0.000   3.863
215        1.243   2.617   0.000   3.860
216        1.244   2.620   0.000   3.865
217        1.244   2.619   0.000   3.863
218        1.244   2.618   0.000   3.861
219        1.244   2.620   0.000   3.864
220        1.243   2.617   0.000   3.860
221        1.244   2.619   0.000   3.862
222        1.244   2.619   0.000   3.862
223        1.243   2.617   0.000   3.860
224        1.244   2.620   0.000   3.865
225        1.244   2.619   0.000   3.863
226        1.244   2.619   0.000   3.862
227        1.243   2.617   0.000   3.860
228        1.244   2.620   0.000   3.864
229        1.243   2.615   0.000   3.858
230        1.243   2.620   0.000   3.863
231        1.243   2.615   0.000   3.858
232        1.243   2.619   0.000   3.863
233        1.243   2.620   0.000   3.863
234        1.243   2.615   0.000   3.858
235        1.243   2.615   0.000   3.858
236        1.243   2.620   0.000   3.863
237        1.244   2.619   0.000   3.863
238        1.243   2.618   0.000   3.862
239        1.243   2.619   0.000   3.862
240        1.245   2.620   0.000   3.865
241        1.243   2.618   0.000   3.862
242        1.244   2.619   0.000   3.863
243        1.243   2.619   0.000   3.862
244        1.245   2.621   0.000   3.865
245        1.243   2.619   0.000   3.862
246        1.244   2.619   0.000   3.862
247        1.243   2.619   0.000   3.862
248        1.245   2.620   0.000   3.865
249        1.244   2.619   0.000   3.862
250        1.244   2.619   0.000   3.862
251        1.243   2.619   0.000   3.862
252        1.245   2.621   0.000   3.865
------------------------------------------------
tot      212.185 344.452   9.684 566.321
 


 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   0.006  -0.541  -0.528
 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       -0.001   0.000   0.000  -0.001
 72       -0.000  -0.000   0.000  -0.000
 73        0.000  -0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.001   0.000   0.000  -0.001
 76       -0.000  -0.000   0.000  -0.000
 77        0.000  -0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79       -0.001   0.000   0.000  -0.001
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.000  -0.000   0.000   0.000
 83       -0.001   0.000   0.000  -0.001
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000  -0.001   0.000  -0.001
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.001   0.000  -0.001
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.001   0.000  -0.001
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.001   0.000  -0.001
 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       -0.001  -0.002   0.000  -0.003
134        0.000   0.000   0.000   0.000
135       -0.001  -0.002   0.000  -0.003
136        0.000   0.000   0.000   0.000
137       -0.001  -0.002   0.000  -0.003
138        0.000   0.000   0.000   0.000
139       -0.001  -0.002   0.000  -0.003
140        0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000  -0.000   0.000  -0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.001  -0.003   0.000  -0.004
158       -0.000  -0.000   0.000  -0.000
159       -0.001  -0.003   0.000  -0.004
160       -0.000  -0.000   0.000  -0.000
161       -0.001  -0.003   0.000  -0.004
162       -0.000  -0.000   0.000  -0.000
163       -0.001  -0.003   0.000  -0.004
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000   0.000   0.000   0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000   0.000   0.000   0.000
173       -0.000  -0.000   0.000  -0.000
174        0.000  -0.000   0.000  -0.000
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179        0.000   0.000   0.000   0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184        0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.001  -0.002   0.000  -0.003
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.001  -0.002   0.000  -0.003
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.001  -0.002   0.000  -0.003
200       -0.000  -0.000   0.000  -0.000
201       -0.000  -0.000   0.000  -0.000
202        0.000  -0.000   0.000  -0.000
203       -0.001  -0.002   0.000  -0.003
204       -0.000  -0.000   0.000  -0.000
205       -0.021  -0.070   0.000  -0.091
206        0.000   0.000   0.000   0.000
207       -0.021  -0.070   0.000  -0.091
208        0.000   0.000   0.000   0.000
209       -0.021  -0.070   0.000  -0.091
210        0.000   0.000   0.000   0.000
211       -0.021  -0.070   0.000  -0.091
212        0.000   0.000   0.000   0.000
213        0.000   0.000   0.000   0.000
214        0.000  -0.000   0.000  -0.000
215       -0.000  -0.000   0.000  -0.000
216       -0.000  -0.000   0.000  -0.000
217        0.000  -0.000   0.000  -0.000
218        0.000   0.000   0.000   0.000
219       -0.000  -0.000   0.000  -0.000
220       -0.000  -0.000   0.000  -0.000
221        0.000   0.000   0.000   0.000
222        0.000  -0.000   0.000  -0.000
223       -0.000  -0.000   0.000  -0.000
224       -0.000  -0.000   0.000  -0.000
225        0.000  -0.000   0.000  -0.000
226        0.000   0.000   0.000   0.000
227       -0.000  -0.000   0.000  -0.000
228       -0.000  -0.000   0.000  -0.000
229       -0.000  -0.000   0.000  -0.000
230       -0.000  -0.000   0.000  -0.000
231       -0.000  -0.000   0.000  -0.000
232       -0.000  -0.000   0.000  -0.000
233       -0.000  -0.000   0.000  -0.000
234       -0.000  -0.000   0.000  -0.000
235       -0.000  -0.000   0.000  -0.000
236       -0.000  -0.000   0.000  -0.000
237        0.000  -0.000   0.000  -0.000
238        0.000   0.000   0.000   0.000
239       -0.002  -0.002   0.000  -0.004
240        0.000  -0.000   0.000   0.000
241        0.000   0.000   0.000   0.000
242        0.000  -0.000   0.000  -0.000
243       -0.002  -0.002   0.000  -0.004
244        0.000  -0.000   0.000   0.000
245        0.000   0.000   0.000   0.000
246        0.000  -0.000   0.000  -0.000
247       -0.002  -0.002   0.000  -0.004
248        0.000  -0.000   0.000   0.000
249        0.000  -0.000   0.000  -0.000
250        0.000  -0.000   0.000   0.000
251       -0.002  -0.002   0.000  -0.004
252        0.000  -0.000   0.000   0.000
------------------------------------------------
tot       -0.101  -0.314  -0.541  -0.957
 
    FORLOC:  cpu time    0.2367: real time    0.2372
    FORNL :  cpu time   12.0683: real time   12.0990
    STRESS:  cpu time   14.7460: real time   14.7832
    FORCOR:  cpu time    0.5653: real time    0.5669
    OFIELD:  cpu time    0.0025: real time    0.0025

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

         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)  -15.07017

 E6    (eV) :   -10.4929
 E8    (eV) :    -4.5772
 % E8        : 30.37
    FORVDW:  cpu time    2.3555: real time    2.3614

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   463.18584   463.18584   463.18584
  Ewald   13928.46958 17356.97645 15037.29816     3.49918     2.46344     1.07642
  Hartree 23795.35755 27055.61604 24574.03742     2.26242     0.69503     0.55309
  E(xc)   -3181.55290 -3180.63827 -3180.21619     0.00566     0.00976     0.00276
  Local  -47075.64240-53736.36410-48913.08632    -5.59808    -2.92660    -1.56259
  n-local -1185.38600 -1184.23213 -1186.01189     0.00906    -0.00093     0.00025
  augment   105.15214   104.78571   110.16060    -0.00674    -0.00298    -0.00114
  Kinetic 13156.23199 13126.45191 13100.49022    -0.15729    -0.24307    -0.07106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.09700    -5.89141    -5.86570     0.00091     0.00099     0.00023
  -------------------------------------------------------------------------------------
  Total      -0.28121    -0.10997    -0.00785     0.01511    -0.00436    -0.00204
  in kB      -0.06343    -0.02480    -0.00177     0.00341    -0.00098    -0.00046
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7103.52
      direct lattice vectors                 reciprocal lattice vectors
     0.000079666-19.150720851 -0.000512133     0.000000148 -0.052217356  0.000000321
   -19.186515683 -0.000054426 -0.000041358    -0.052119938 -0.000000217  0.000000296
    -0.000109839 -0.000118764-19.332698773     0.000000111  0.000001383 -0.051725836

  length of vectors
    19.150720858 19.186515683 19.332698774     0.052217356  0.052119938  0.051725836


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.382E-01 -.740E+02 -.366E+01   0.359E-01 0.733E+02 0.363E+01   0.248E-02 0.897E+00 0.380E-01
   0.366E-01 0.740E+02 -.364E+01   -.344E-01 -.733E+02 0.361E+01   -.234E-02 -.897E+00 0.376E-01
   0.342E-02 0.549E-02 0.849E+02   -.324E-02 -.522E-02 -.842E+02   -.529E-03 -.499E-03 -.103E+01
   0.755E+02 -.645E-02 -.802E+00   -.749E+02 0.688E-02 0.859E+00   -.866E+00 -.530E-03 -.785E-01
   -.755E+02 -.794E-03 -.815E+00   0.749E+02 -.208E-03 0.872E+00   0.867E+00 0.159E-02 -.763E-01
   0.866E+02 -.646E-01 0.113E+02   -.862E+02 0.609E-01 -.114E+02   -.597E+00 0.504E-02 0.184E+00
   -.866E+02 0.594E-01 0.113E+02   0.861E+02 -.556E-01 -.114E+02   0.597E+00 -.514E-02 0.184E+00
   -.825E-02 0.446E-02 -.765E+02   0.771E-02 -.451E-02 0.759E+02   0.516E-03 0.186E-03 0.817E+00
   0.819E-02 -.379E-02 0.698E+02   -.745E-02 0.382E-02 -.692E+02   -.692E-03 0.684E-04 -.841E+00
   0.236E-01 -.724E+02 -.430E+01   -.231E-01 0.718E+02 0.423E+01   0.440E-03 0.864E+00 0.915E-01
   -.229E-01 0.724E+02 -.420E+01   0.224E-01 -.718E+02 0.413E+01   -.451E-04 -.865E+00 0.829E-01
   0.123E-01 -.508E-01 -.419E+03   -.126E-01 0.508E-01 0.419E+03   0.587E-03 0.365E-04 0.226E+00
   -.475E+02 0.402E+02 -.465E+02   0.500E+02 -.447E+02 0.490E+02   -.245E+01 0.452E+01 -.242E+01
   0.447E+02 -.430E+02 0.442E+02   -.470E+02 0.478E+02 -.464E+02   0.228E+01 -.471E+01 0.221E+01
   0.475E+02 -.402E+02 -.465E+02   -.500E+02 0.447E+02 0.489E+02   0.245E+01 -.452E+01 -.242E+01
   -.447E+02 0.430E+02 0.442E+02   0.470E+02 -.478E+02 -.464E+02   -.228E+01 0.471E+01 0.221E+01
   0.447E+02 0.430E+02 0.443E+02   -.470E+02 -.477E+02 -.465E+02   0.227E+01 0.471E+01 0.221E+01
   -.476E+02 -.402E+02 -.464E+02   0.500E+02 0.447E+02 0.488E+02   -.246E+01 -.452E+01 -.242E+01
   0.476E+02 0.402E+02 -.464E+02   -.500E+02 -.447E+02 0.489E+02   0.246E+01 0.452E+01 -.242E+01
   -.447E+02 -.430E+02 0.443E+02   0.470E+02 0.477E+02 -.465E+02   -.227E+01 -.471E+01 0.222E+01
   0.415E+02 -.365E+02 -.437E+02   -.463E+02 0.387E+02 0.459E+02   0.480E+01 -.214E+01 -.218E+01
   -.400E+02 0.452E+02 0.473E+02   0.446E+02 -.476E+02 -.496E+02   -.459E+01 0.234E+01 0.240E+01
   -.466E+02 -.424E+02 0.423E+02   0.489E+02 0.447E+02 -.470E+02   -.227E+01 -.234E+01 0.465E+01
   0.445E+02 0.429E+02 -.414E+02   -.467E+02 -.451E+02 0.462E+02   0.221E+01 0.226E+01 -.473E+01
   -.415E+02 0.366E+02 -.438E+02   0.463E+02 -.387E+02 0.460E+02   -.480E+01 0.215E+01 -.218E+01
   0.400E+02 -.453E+02 0.473E+02   -.446E+02 0.476E+02 -.497E+02   0.459E+01 -.234E+01 0.240E+01
   0.465E+02 -.423E+02 0.423E+02   -.488E+02 0.447E+02 -.470E+02   0.227E+01 -.234E+01 0.465E+01
   -.445E+02 0.429E+02 -.414E+02   0.467E+02 -.451E+02 0.461E+02   -.221E+01 0.226E+01 -.473E+01
   -.400E+02 -.452E+02 0.472E+02   0.446E+02 0.476E+02 -.496E+02   -.459E+01 -.234E+01 0.239E+01
   0.414E+02 0.366E+02 -.439E+02   -.462E+02 -.388E+02 0.461E+02   0.479E+01 0.215E+01 -.219E+01
   0.466E+02 0.424E+02 0.423E+02   -.489E+02 -.447E+02 -.470E+02   0.227E+01 0.234E+01 0.465E+01
   -.445E+02 -.429E+02 -.414E+02   0.467E+02 0.451E+02 0.462E+02   -.220E+01 -.226E+01 -.473E+01
   -.415E+02 -.366E+02 -.439E+02   0.463E+02 0.387E+02 0.461E+02   -.479E+01 -.215E+01 -.219E+01
   0.401E+02 0.452E+02 0.471E+02   -.447E+02 -.475E+02 -.495E+02   0.459E+01 0.234E+01 0.239E+01
   0.445E+02 -.429E+02 -.414E+02   -.467E+02 0.451E+02 0.461E+02   0.221E+01 -.226E+01 -.473E+01
   -.465E+02 0.423E+02 0.423E+02   0.488E+02 -.447E+02 -.470E+02   -.227E+01 0.234E+01 0.465E+01
   0.116E+02 0.233E+01 -.104E+03   -.143E+02 -.281E+01 0.109E+03   0.272E+01 0.491E+00 -.518E+01
   -.291E+02 -.568E+01 0.858E+02   0.327E+02 0.693E+01 -.902E+02   -.361E+01 -.125E+01 0.439E+01
   -.116E+02 -.234E+01 -.104E+03   0.143E+02 0.283E+01 0.109E+03   -.272E+01 -.492E+00 -.517E+01
   0.291E+02 0.570E+01 0.858E+02   -.327E+02 -.695E+01 -.902E+02   0.362E+01 0.125E+01 0.439E+01
   -.115E+02 0.232E+01 -.104E+03   0.142E+02 -.280E+01 0.109E+03   -.272E+01 0.491E+00 -.518E+01
   0.292E+02 -.595E+01 0.855E+02   -.329E+02 0.721E+01 -.899E+02   0.363E+01 -.126E+01 0.438E+01
   0.116E+02 -.233E+01 -.104E+03   -.143E+02 0.282E+01 0.109E+03   0.272E+01 -.491E+00 -.518E+01
   -.292E+02 0.597E+01 0.855E+02   0.329E+02 -.724E+01 -.899E+02   -.363E+01 0.127E+01 0.437E+01
   -.837E+02 0.296E+02 0.498E+01   0.880E+02 -.332E+02 -.635E+01   -.434E+01 0.364E+01 0.136E+01
   0.899E+02 -.258E+02 0.178E+01   -.947E+02 0.290E+02 -.868E+00   0.472E+01 -.328E+01 -.913E+00
   0.282E+01 -.827E+02 0.288E+02   -.401E+01 0.871E+02 -.324E+02   0.119E+01 -.437E+01 0.367E+01
   0.180E+01 0.888E+02 -.253E+02   -.793E+00 -.935E+02 0.285E+02   -.101E+01 0.476E+01 -.319E+01
   -.901E+02 0.257E+02 0.191E+01   0.948E+02 -.289E+02 -.101E+01   -.473E+01 0.327E+01 -.906E+00
   0.838E+02 -.295E+02 0.481E+01   -.882E+02 0.331E+02 -.617E+01   0.435E+01 -.363E+01 0.135E+01
   0.148E+01 -.884E+02 -.255E+02   -.455E+00 0.931E+02 0.287E+02   -.102E+01 -.474E+01 -.321E+01
   0.253E+01 0.830E+02 0.286E+02   -.371E+01 -.874E+02 -.323E+02   0.118E+01 0.439E+01 0.365E+01
   0.845E+02 0.292E+02 0.426E+01   -.889E+02 -.328E+02 -.560E+01   0.439E+01 0.360E+01 0.133E+01
   -.893E+02 -.262E+02 0.121E+01   0.940E+02 0.295E+02 -.269E+00   -.469E+01 -.332E+01 -.938E+00
   -.279E+01 0.828E+02 0.288E+02   0.398E+01 -.871E+02 -.324E+02   -.119E+01 0.437E+01 0.367E+01
   -.181E+01 -.888E+02 -.253E+02   0.808E+00 0.935E+02 0.284E+02   0.101E+01 -.476E+01 -.319E+01
   0.895E+02 0.260E+02 0.140E+01   -.942E+02 -.294E+02 -.468E+00   0.470E+01 0.331E+01 -.928E+00
   -.847E+02 -.291E+02 0.405E+01   0.891E+02 0.326E+02 -.538E+01   -.440E+01 -.358E+01 0.132E+01
   -.251E+01 -.831E+02 0.286E+02   0.369E+01 0.874E+02 -.323E+02   -.118E+01 -.439E+01 0.365E+01
   -.150E+01 0.884E+02 -.255E+02   0.480E+00 -.932E+02 0.287E+02   0.102E+01 0.474E+01 -.321E+01
   0.251E+00 0.271E+02 -.867E+02   -.139E+01 -.305E+02 0.913E+02   0.115E+01 0.339E+01 -.459E+01
   -.412E+01 -.302E+02 0.833E+02   0.532E+01 0.338E+02 -.876E+02   -.121E+01 -.369E+01 0.435E+01
   -.276E+00 -.271E+02 -.867E+02   0.142E+01 0.305E+02 0.913E+02   -.115E+01 -.339E+01 -.459E+01
   0.415E+01 0.302E+02 0.832E+02   -.535E+01 -.339E+02 -.876E+02   0.122E+01 0.369E+01 0.435E+01
   -.370E+01 0.299E+02 0.837E+02   0.489E+01 -.336E+02 -.881E+02   -.120E+01 0.366E+01 0.438E+01
   0.503E+00 -.273E+02 -.864E+02   -.165E+01 0.307E+02 0.910E+02   0.116E+01 -.341E+01 -.457E+01
   -.512E+00 0.273E+02 -.864E+02   0.166E+01 -.307E+02 0.910E+02   -.116E+01 0.341E+01 -.457E+01
   0.371E+01 -.299E+02 0.837E+02   -.490E+01 0.336E+02 -.881E+02   0.120E+01 -.366E+01 0.438E+01
   0.240E+02 -.876E+02 -.435E+01   -.273E+02 0.923E+02 0.344E+01   0.330E+01 -.471E+01 0.905E+00
   -.299E+02 0.814E+02 -.540E+01   0.335E+02 -.857E+02 0.673E+01   -.364E+01 0.434E+01 -.133E+01
   -.740E+02 0.206E+02 0.363E+02   0.776E+02 -.224E+02 -.405E+02   -.360E+01 0.180E+01 0.429E+01
   0.934E+02 0.191E+01 -.243E+02   -.982E+02 -.105E+01 0.274E+02   0.479E+01 -.855E+00 -.318E+01
   0.300E+02 -.813E+02 -.549E+01   -.336E+02 0.856E+02 0.683E+01   0.365E+01 -.433E+01 -.134E+01
   -.241E+02 0.874E+02 -.425E+01   0.274E+02 -.922E+02 0.333E+01   -.331E+01 0.470E+01 0.912E+00
   0.739E+02 0.206E+02 0.363E+02   -.775E+02 -.224E+02 -.406E+02   0.360E+01 0.180E+01 0.429E+01
   -.936E+02 0.208E+01 -.241E+02   0.984E+02 -.123E+01 0.273E+02   -.480E+01 -.846E+00 -.316E+01
   -.296E+02 -.819E+02 -.494E+01   0.332E+02 0.863E+02 0.625E+01   -.361E+01 -.437E+01 -.132E+01
   0.246E+02 0.867E+02 -.357E+01   -.279E+02 -.914E+02 0.263E+01   0.337E+01 0.466E+01 0.941E+00
   0.740E+02 -.206E+02 0.363E+02   -.776E+02 0.224E+02 -.405E+02   0.360E+01 -.180E+01 0.429E+01
   -.934E+02 -.193E+01 -.243E+02   0.982E+02 0.107E+01 0.274E+02   -.479E+01 0.854E+00 -.318E+01
   -.245E+02 -.869E+02 -.372E+01   0.278E+02 0.916E+02 0.278E+01   -.336E+01 -.467E+01 0.933E+00
   0.295E+02 0.821E+02 -.479E+01   -.331E+02 -.865E+02 0.609E+01   0.360E+01 0.438E+01 -.131E+01
   -.739E+02 -.206E+02 0.363E+02   0.776E+02 0.224E+02 -.405E+02   -.360E+01 -.180E+01 0.429E+01
   0.936E+02 -.211E+01 -.241E+02   -.984E+02 0.126E+01 0.273E+02   0.481E+01 0.845E+00 -.316E+01
   -.618E+02 -.536E+02 -.440E+02   0.622E+02 0.530E+02 0.443E+02   -.380E+00 0.706E+00 -.283E+00
   0.535E+02 0.715E+02 0.606E+02   -.538E+02 -.708E+02 -.609E+02   0.303E+00 -.663E+00 0.377E+00
   0.617E+02 0.536E+02 -.440E+02   -.621E+02 -.529E+02 0.443E+02   0.380E+00 -.707E+00 -.282E+00
   -.535E+02 -.715E+02 0.606E+02   0.538E+02 0.708E+02 -.610E+02   -.303E+00 0.662E+00 0.378E+00
   0.617E+02 -.536E+02 -.441E+02   -.621E+02 0.529E+02 0.444E+02   0.380E+00 0.707E+00 -.283E+00
   -.535E+02 0.714E+02 0.605E+02   0.538E+02 -.708E+02 -.609E+02   -.302E+00 -.662E+00 0.379E+00
   0.535E+02 -.715E+02 0.605E+02   -.538E+02 0.708E+02 -.609E+02   0.302E+00 0.662E+00 0.379E+00
   -.617E+02 0.536E+02 -.441E+02   0.620E+02 -.529E+02 0.444E+02   -.379E+00 -.707E+00 -.282E+00
   -.564E+02 -.415E+02 -.756E+02   0.567E+02 0.418E+02 0.750E+02   -.307E+00 -.323E+00 0.659E+00
   0.537E+02 0.468E+02 0.786E+02   -.540E+02 -.471E+02 -.779E+02   0.338E+00 0.318E+00 -.675E+00
   -.791E+02 -.442E+02 -.443E+02   0.784E+02 0.445E+02 0.446E+02   0.705E+00 -.321E+00 -.236E+00
   0.770E+02 0.453E+02 0.567E+02   -.764E+02 -.456E+02 -.571E+02   -.643E+00 0.302E+00 0.404E+00
   0.564E+02 0.416E+02 -.757E+02   -.567E+02 -.419E+02 0.751E+02   0.307E+00 0.326E+00 0.659E+00
   -.537E+02 -.469E+02 0.786E+02   0.540E+02 0.472E+02 -.779E+02   -.338E+00 -.319E+00 -.675E+00
   0.770E+02 -.453E+02 0.566E+02   -.763E+02 0.456E+02 -.570E+02   -.644E+00 -.304E+00 0.400E+00
   -.791E+02 0.442E+02 -.443E+02   0.784E+02 -.445E+02 0.446E+02   0.704E+00 0.322E+00 -.238E+00
   0.563E+02 -.418E+02 -.757E+02   -.566E+02 0.421E+02 0.751E+02   0.302E+00 -.329E+00 0.659E+00
   -.538E+02 0.468E+02 0.786E+02   0.542E+02 -.471E+02 -.780E+02   -.342E+00 0.314E+00 -.673E+00
   0.791E+02 0.441E+02 -.443E+02   -.784E+02 -.445E+02 0.445E+02   -.705E+00 0.321E+00 -.236E+00
   -.770E+02 -.453E+02 0.567E+02   0.764E+02 0.456E+02 -.571E+02   0.642E+00 -.303E+00 0.404E+00
   0.538E+02 -.468E+02 0.786E+02   -.541E+02 0.471E+02 -.780E+02   0.341E+00 -.315E+00 -.673E+00
   -.562E+02 0.418E+02 -.758E+02   0.565E+02 -.422E+02 0.751E+02   -.302E+00 0.330E+00 0.659E+00
   0.791E+02 -.441E+02 -.444E+02   -.784E+02 0.444E+02 0.446E+02   -.704E+00 -.321E+00 -.238E+00
   -.770E+02 0.453E+02 0.566E+02   0.763E+02 -.456E+02 -.570E+02   0.645E+00 0.304E+00 0.400E+00
   -.117E+03 0.453E+02 -.111E+03   0.118E+03 -.458E+02 0.111E+03   -.275E+00 0.451E+00 -.239E+00
   0.112E+03 -.481E+02 0.113E+03   -.113E+03 0.486E+02 -.113E+03   0.216E+00 -.546E+00 0.233E+00
   0.117E+03 -.453E+02 -.111E+03   -.118E+03 0.458E+02 0.111E+03   0.273E+00 -.451E+00 -.239E+00
   -.112E+03 0.481E+02 0.113E+03   0.113E+03 -.486E+02 -.113E+03   -.216E+00 0.546E+00 0.232E+00
   0.112E+03 0.480E+02 0.113E+03   -.113E+03 -.486E+02 -.113E+03   0.217E+00 0.544E+00 0.231E+00
   -.117E+03 -.452E+02 -.111E+03   0.118E+03 0.457E+02 0.111E+03   -.269E+00 -.451E+00 -.237E+00
   0.118E+03 0.452E+02 -.111E+03   -.118E+03 -.457E+02 0.111E+03   0.270E+00 0.450E+00 -.238E+00
   -.112E+03 -.480E+02 0.113E+03   0.113E+03 0.486E+02 -.113E+03   -.218E+00 -.542E+00 0.232E+00
   0.370E+02 -.895E+02 -.109E+03   -.376E+02 0.897E+02 0.109E+03   0.608E+00 -.166E+00 -.159E+00
   -.393E+02 0.109E+03 0.118E+03   0.398E+02 -.109E+03 -.118E+03   -.489E+00 0.236E+00 0.281E+00
   -.117E+03 -.973E+02 0.492E+02   0.117E+03 0.976E+02 -.497E+02   -.308E+00 -.302E+00 0.512E+00
   0.112E+03 0.106E+03 -.375E+02   -.113E+03 -.106E+03 0.380E+02   0.181E+00 0.185E+00 -.526E+00
   -.370E+02 0.896E+02 -.109E+03   0.376E+02 -.897E+02 0.109E+03   -.609E+00 0.167E+00 -.160E+00
   0.393E+02 -.109E+03 0.118E+03   -.398E+02 0.109E+03 -.118E+03   0.490E+00 -.237E+00 0.281E+00
   0.117E+03 -.972E+02 0.492E+02   -.117E+03 0.976E+02 -.498E+02   0.307E+00 -.300E+00 0.515E+00
   -.112E+03 0.106E+03 -.375E+02   0.113E+03 -.106E+03 0.380E+02   -.181E+00 0.188E+00 -.527E+00
   -.393E+02 -.109E+03 0.118E+03   0.398E+02 0.109E+03 -.118E+03   -.488E+00 -.235E+00 0.280E+00
   0.370E+02 0.897E+02 -.109E+03   -.376E+02 -.898E+02 0.109E+03   0.606E+00 0.171E+00 -.161E+00
   0.117E+03 0.973E+02 0.492E+02   -.117E+03 -.976E+02 -.498E+02   0.307E+00 0.302E+00 0.513E+00
   -.112E+03 -.106E+03 -.375E+02   0.113E+03 0.106E+03 0.381E+02   -.180E+00 -.185E+00 -.527E+00
   -.370E+02 -.896E+02 -.109E+03   0.376E+02 0.898E+02 0.109E+03   -.608E+00 -.170E+00 -.160E+00
   0.393E+02 0.109E+03 0.118E+03   -.398E+02 -.109E+03 -.118E+03   0.489E+00 0.233E+00 0.280E+00
   0.112E+03 -.106E+03 -.375E+02   -.113E+03 0.106E+03 0.381E+02   0.180E+00 -.188E+00 -.527E+00
   -.117E+03 0.973E+02 0.493E+02   0.117E+03 -.976E+02 -.498E+02   -.306E+00 0.301E+00 0.515E+00
   -.126E+03 0.582E+02 -.960E+02   0.126E+03 -.597E+02 0.964E+02   -.654E+00 0.145E+01 -.427E+00
   0.109E+03 -.286E+02 0.116E+03   -.109E+03 0.299E+02 -.116E+03   0.637E+00 -.123E+01 0.690E+00
   0.126E+03 -.582E+02 -.960E+02   -.126E+03 0.597E+02 0.965E+02   0.654E+00 -.145E+01 -.427E+00
   -.109E+03 0.286E+02 0.116E+03   0.109E+03 -.299E+02 -.116E+03   -.636E+00 0.123E+01 0.689E+00
   0.126E+03 0.583E+02 -.961E+02   -.126E+03 -.597E+02 0.965E+02   0.655E+00 0.145E+01 -.426E+00
   -.109E+03 -.287E+02 0.116E+03   0.109E+03 0.300E+02 -.116E+03   -.633E+00 -.123E+01 0.693E+00
   -.126E+03 -.582E+02 -.961E+02   0.126E+03 0.597E+02 0.965E+02   -.656E+00 -.145E+01 -.427E+00
   0.109E+03 0.287E+02 0.116E+03   -.109E+03 -.300E+02 -.116E+03   0.633E+00 0.123E+01 0.692E+00
   -.106E+03 -.961E+02 0.234E+02   0.107E+03 0.966E+02 -.247E+02   -.552E+00 -.576E+00 0.132E+01
   0.106E+03 0.998E+02 -.237E+02   -.106E+03 -.100E+03 0.249E+02   0.650E+00 0.613E+00 -.126E+01
   0.240E+02 -.986E+02 -.975E+02   -.253E+02 0.991E+02 0.980E+02   0.134E+01 -.579E+00 -.516E+00
   -.233E+02 0.982E+02 0.107E+03   0.245E+02 -.988E+02 -.108E+03   -.127E+01 0.590E+00 0.669E+00
   -.106E+03 -.999E+02 -.236E+02   0.106E+03 0.100E+03 0.249E+02   -.649E+00 -.614E+00 -.126E+01
   0.106E+03 0.961E+02 0.233E+02   -.107E+03 -.967E+02 -.246E+02   0.552E+00 0.578E+00 0.132E+01
   -.233E+02 -.983E+02 0.107E+03   0.246E+02 0.989E+02 -.108E+03   -.127E+01 -.594E+00 0.664E+00
   0.239E+02 0.984E+02 -.976E+02   -.253E+02 -.990E+02 0.982E+02   0.134E+01 0.575E+00 -.521E+00
   0.106E+03 -.965E+02 0.233E+02   -.106E+03 0.971E+02 -.246E+02   0.544E+00 -.588E+00 0.132E+01
   -.106E+03 0.995E+02 -.236E+02   0.107E+03 -.100E+03 0.249E+02   -.660E+00 0.605E+00 -.126E+01
   -.240E+02 0.985E+02 -.975E+02   0.253E+02 -.991E+02 0.980E+02   -.134E+01 0.578E+00 -.514E+00
   0.233E+02 -.982E+02 0.107E+03   -.245E+02 0.988E+02 -.108E+03   0.127E+01 -.589E+00 0.669E+00
   0.106E+03 -.996E+02 -.236E+02   -.107E+03 0.100E+03 0.249E+02   0.658E+00 -.607E+00 -.126E+01
   -.106E+03 0.966E+02 0.233E+02   0.106E+03 -.971E+02 -.246E+02   -.544E+00 0.588E+00 0.132E+01
   -.239E+02 -.984E+02 -.976E+02   0.253E+02 0.990E+02 0.982E+02   -.134E+01 -.575E+00 -.520E+00
   0.233E+02 0.983E+02 0.107E+03   -.246E+02 -.989E+02 -.108E+03   0.127E+01 0.595E+00 0.665E+00
   -.397E+02 0.672E+02 -.293E+03   0.408E+02 -.709E+02 0.297E+03   -.998E+00 0.371E+01 -.326E+01
   -.317E+02 -.480E+02 0.260E+03   0.310E+02 0.515E+02 -.262E+03   0.702E+00 -.347E+01 0.265E+01
   0.397E+02 -.672E+02 -.293E+03   -.408E+02 0.709E+02 0.297E+03   0.100E+01 -.371E+01 -.326E+01
   0.318E+02 0.481E+02 0.260E+03   -.310E+02 -.515E+02 -.262E+03   -.703E+00 0.347E+01 0.265E+01
   0.398E+02 0.672E+02 -.294E+03   -.408E+02 -.709E+02 0.297E+03   0.100E+01 0.371E+01 -.326E+01
   0.323E+02 -.486E+02 0.259E+03   -.315E+02 0.521E+02 -.262E+03   -.692E+00 -.347E+01 0.265E+01
   -.397E+02 -.672E+02 -.294E+03   0.408E+02 0.709E+02 0.297E+03   -.100E+01 -.371E+01 -.326E+01
   -.323E+02 0.487E+02 0.259E+03   0.315E+02 -.521E+02 -.262E+03   0.692E+00 0.347E+01 0.265E+01
   -.248E+03 0.373E+02 0.424E+02   0.251E+03 -.366E+02 -.460E+02   -.250E+01 -.634E+00 0.358E+01
   0.264E+03 -.243E+02 -.290E+02   -.267E+03 0.234E+02 0.323E+02   0.274E+01 0.809E+00 -.335E+01
   0.369E+02 -.245E+03 0.333E+02   -.404E+02 0.247E+03 -.327E+02   0.352E+01 -.262E+01 -.549E+00
   -.304E+02 0.259E+03 -.203E+02   0.337E+02 -.262E+03 0.192E+02   -.336E+01 0.269E+01 0.974E+00
   -.264E+03 0.240E+02 -.287E+02   0.267E+03 -.231E+02 0.320E+02   -.274E+01 -.813E+00 -.335E+01
   0.249E+03 -.369E+02 0.421E+02   -.251E+03 0.362E+02 -.457E+02   0.250E+01 0.639E+00 0.358E+01
   -.312E+02 -.258E+03 -.212E+02   0.345E+02 0.261E+03 0.202E+02   -.336E+01 -.269E+01 0.955E+00
   0.363E+02 0.245E+03 0.328E+02   -.398E+02 -.248E+03 -.322E+02   0.352E+01 0.262E+01 -.564E+00
   0.250E+03 0.357E+02 0.410E+02   -.253E+03 -.350E+02 -.446E+02   0.250E+01 -.668E+00 0.357E+01
   -.262E+03 -.257E+02 -.302E+02   0.265E+03 0.249E+02 0.336E+02   -.274E+01 0.782E+00 -.336E+01
   -.368E+02 0.245E+03 0.333E+02   0.403E+02 -.247E+03 -.327E+02   -.352E+01 0.262E+01 -.550E+00
   0.304E+02 -.259E+03 -.202E+02   -.337E+02 0.262E+03 0.192E+02   0.336E+01 -.269E+01 0.976E+00
   0.263E+03 0.253E+02 -.298E+02   -.265E+03 -.244E+02 0.332E+02   0.274E+01 -.786E+00 -.335E+01
   -.251E+03 -.353E+02 0.406E+02   0.253E+03 0.346E+02 -.441E+02   -.250E+01 0.673E+00 0.357E+01
   -.362E+02 -.245E+03 0.328E+02   0.397E+02 0.248E+03 -.321E+02   -.352E+01 -.262E+01 -.564E+00
   0.311E+02 0.258E+03 -.211E+02   -.345E+02 -.261E+03 0.201E+02   0.336E+01 0.269E+01 0.955E+00
   0.319E+02 0.270E+02 -.255E+03   -.354E+02 -.262E+02 0.257E+03   0.348E+01 -.768E+00 -.258E+01
   -.407E+02 -.392E+02 0.247E+03   0.441E+02 0.385E+02 -.250E+03   -.341E+01 0.661E+00 0.271E+01
   -.320E+02 -.270E+02 -.255E+03   0.354E+02 0.262E+02 0.257E+03   -.348E+01 0.768E+00 -.258E+01
   0.407E+02 0.392E+02 0.247E+03   -.441E+02 -.385E+02 -.250E+03   0.341E+01 -.662E+00 0.271E+01
   -.399E+02 0.384E+02 0.248E+03   0.433E+02 -.377E+02 -.251E+03   -.340E+01 -.678E+00 0.271E+01
   0.324E+02 -.276E+02 -.254E+03   -.359E+02 0.267E+02 0.257E+03   0.348E+01 0.755E+00 -.258E+01
   -.324E+02 0.276E+02 -.254E+03   0.359E+02 -.268E+02 0.257E+03   -.348E+01 -.755E+00 -.258E+01
   0.399E+02 -.385E+02 0.248E+03   -.433E+02 0.377E+02 -.251E+03   0.341E+01 0.677E+00 0.271E+01
   0.182E+02 -.255E+03 0.226E+02   -.175E+02 0.258E+03 -.261E+02   -.682E+00 -.266E+01 0.346E+01
   -.347E+02 0.242E+03 -.450E+02   0.339E+02 -.244E+03 0.485E+02   0.745E+00 0.262E+01 -.348E+01
   -.246E+03 0.888E+02 0.622E+02   0.249E+03 -.926E+02 -.620E+02   -.275E+01 0.386E+01 -.213E+00
   0.274E+03 -.349E+02 -.117E+02   -.277E+03 0.382E+02 0.107E+02   0.274E+01 -.332E+01 0.953E+00
   0.349E+02 -.241E+03 -.452E+02   -.341E+02 0.244E+03 0.487E+02   -.742E+00 -.261E+01 -.348E+01
   -.185E+02 0.255E+03 0.228E+02   0.178E+02 -.257E+03 -.263E+02   0.678E+00 0.266E+01 0.346E+01
   0.246E+03 0.889E+02 0.622E+02   -.248E+03 -.927E+02 -.619E+02   0.275E+01 0.386E+01 -.209E+00
   -.274E+03 -.346E+02 -.112E+02   0.277E+03 0.379E+02 0.102E+02   -.274E+01 -.332E+01 0.961E+00
   -.338E+02 -.243E+03 -.441E+02   0.330E+02 0.245E+03 0.475E+02   0.768E+00 -.261E+01 -.348E+01
   0.202E+02 0.253E+03 0.243E+02   -.195E+02 -.255E+03 -.277E+02   -.646E+00 0.266E+01 0.346E+01
   0.246E+03 -.887E+02 0.622E+02   -.249E+03 0.926E+02 -.619E+02   0.275E+01 -.386E+01 -.213E+00
   -.274E+03 0.349E+02 -.116E+02   0.277E+03 -.382E+02 0.106E+02   -.274E+01 0.332E+01 0.953E+00
   -.198E+02 -.253E+03 0.239E+02   0.191E+02 0.256E+03 -.274E+02   0.649E+00 -.266E+01 0.346E+01
   0.334E+02 0.243E+03 -.437E+02   -.326E+02 -.246E+03 0.472E+02   -.773E+00 0.262E+01 -.347E+01
   -.246E+03 -.888E+02 0.622E+02   0.249E+03 0.926E+02 -.619E+02   -.275E+01 -.386E+01 -.211E+00
   0.274E+03 0.345E+02 -.111E+02   -.277E+03 -.378E+02 0.101E+02   0.274E+01 0.331E+01 0.961E+00
   -.764E+02 0.136E+02 -.191E+03   0.609E+02 0.233E+01 0.197E+03   0.156E+02 -.159E+02 -.582E+01
   -.833E+02 0.742E+02 0.179E+03   0.104E+03 -.895E+02 -.181E+03   -.210E+02 0.153E+02 0.183E+01
   0.764E+02 -.136E+02 -.191E+03   -.609E+02 -.226E+01 0.197E+03   -.156E+02 0.159E+02 -.582E+01
   0.834E+02 -.742E+02 0.179E+03   -.104E+03 0.894E+02 -.181E+03   0.210E+02 -.153E+02 0.183E+01
   0.765E+02 0.136E+02 -.191E+03   -.610E+02 0.226E+01 0.197E+03   -.156E+02 -.159E+02 -.583E+01
   0.837E+02 0.737E+02 0.178E+03   -.105E+03 -.889E+02 -.180E+03   0.211E+02 0.153E+02 0.176E+01
   -.764E+02 -.137E+02 -.191E+03   0.609E+02 -.221E+01 0.197E+03   0.156E+02 0.159E+02 -.582E+01
   -.837E+02 -.736E+02 0.178E+03   0.105E+03 0.889E+02 -.180E+03   -.211E+02 -.153E+02 0.176E+01
   -.167E+03 0.876E+02 -.933E+02   0.170E+03 -.108E+03 0.109E+03   -.274E+01 0.206E+02 -.159E+02
   0.177E+03 -.806E+02 0.936E+02   -.180E+03 0.100E+03 -.110E+03   0.342E+01 -.199E+02 0.168E+02
   -.971E+02 -.162E+03 0.773E+02   0.114E+03 0.164E+03 -.973E+02   -.165E+02 -.268E+01 0.201E+02
   0.906E+02 0.174E+03 -.843E+02   -.107E+03 -.177E+03 0.105E+03   0.163E+02 0.379E+01 -.203E+02
   -.177E+03 0.803E+02 0.939E+02   0.180E+03 -.100E+03 -.111E+03   -.345E+01 0.199E+02 0.168E+02
   0.168E+03 -.874E+02 -.935E+02   -.171E+03 0.108E+03 0.109E+03   0.278E+01 -.206E+02 -.160E+02
   0.900E+02 -.172E+03 -.848E+02   -.106E+03 0.176E+03 0.105E+03   0.163E+02 -.369E+01 -.204E+02
   -.975E+02 0.163E+03 0.770E+02   0.114E+03 -.165E+03 -.970E+02   -.165E+02 0.275E+01 0.200E+02
   0.170E+03 0.866E+02 -.944E+02   -.173E+03 -.107E+03 0.110E+03   0.294E+01 0.205E+02 -.160E+02
   -.174E+03 -.816E+02 0.925E+02   0.177E+03 0.102E+03 -.109E+03   -.325E+01 -.200E+02 0.167E+02
   0.971E+02 0.162E+03 0.773E+02   -.114E+03 -.164E+03 -.973E+02   0.165E+02 0.268E+01 0.201E+02
   -.906E+02 -.174E+03 -.843E+02   0.107E+03 0.177E+03 0.105E+03   -.163E+02 -.379E+01 -.203E+02
   0.175E+03 0.812E+02 0.928E+02   -.178E+03 -.101E+03 -.110E+03   0.330E+01 0.200E+02 0.167E+02
   -.171E+03 -.863E+02 -.947E+02   0.174E+03 0.107E+03 0.111E+03   -.299E+01 -.205E+02 -.161E+02
   0.976E+02 -.163E+03 0.769E+02   -.114E+03 0.166E+03 -.969E+02   0.165E+02 -.276E+01 0.200E+02
   -.901E+02 0.172E+03 -.847E+02   0.106E+03 -.176E+03 0.105E+03   -.163E+02 0.370E+01 -.204E+02
   -.101E+03 0.791E+02 -.180E+03   0.118E+03 -.989E+02 0.184E+03   -.168E+02 0.198E+02 -.394E+01
   0.836E+02 -.924E+02 0.151E+03   -.992E+02 0.113E+03 -.153E+03   0.157E+02 -.209E+02 0.151E+01
   0.101E+03 -.792E+02 -.180E+03   -.118E+03 0.989E+02 0.184E+03   0.168E+02 -.198E+02 -.394E+01
   -.835E+02 0.925E+02 0.151E+03   0.991E+02 -.113E+03 -.152E+03   -.156E+02 0.209E+02 0.150E+01
   0.844E+02 0.918E+02 0.153E+03   -.100E+03 -.113E+03 -.154E+03   0.157E+02 0.208E+02 0.163E+01
   -.101E+03 -.795E+02 -.179E+03   0.117E+03 0.993E+02 0.183E+03   -.167E+02 -.198E+02 -.386E+01
   0.101E+03 0.795E+02 -.179E+03   -.117E+03 -.993E+02 0.183E+03   0.167E+02 0.198E+02 -.387E+01
   -.844E+02 -.918E+02 0.153E+03   0.100E+03 0.113E+03 -.154E+03   -.157E+02 -.208E+02 0.162E+01
   0.694E+02 -.174E+03 -.109E+03   -.886E+02 0.178E+03 0.126E+03   0.193E+02 -.382E+01 -.173E+02
   -.892E+02 0.154E+03 0.794E+02   0.110E+03 -.156E+03 -.948E+02   -.211E+02 0.210E+01 0.154E+02
   -.205E+03 -.303E+02 0.135E+03   0.205E+03 0.445E+02 -.158E+03   -.433E+00 -.143E+02 0.225E+02
   0.193E+03 0.825E+02 -.613E+02   -.196E+03 -.992E+02 0.815E+02   0.358E+01 0.167E+02 -.202E+02
   0.894E+02 -.153E+03 0.792E+02   -.110E+03 0.156E+03 -.946E+02   0.211E+02 -.208E+01 0.154E+02
   -.696E+02 0.174E+03 -.109E+03   0.889E+02 -.178E+03 0.126E+03   -.193E+02 0.379E+01 -.173E+02
   0.205E+03 -.302E+02 0.135E+03   -.205E+03 0.444E+02 -.158E+03   0.424E+00 -.143E+02 0.225E+02
   -.193E+03 0.829E+02 -.610E+02   0.197E+03 -.996E+02 0.812E+02   -.364E+01 0.167E+02 -.202E+02
   -.887E+02 -.156E+03 0.801E+02   0.110E+03 0.158E+03 -.956E+02   -.210E+02 -.223E+01 0.155E+02
   0.708E+02 0.171E+03 -.108E+03   -.902E+02 -.175E+03 0.125E+03   0.195E+02 0.359E+01 -.172E+02
   0.205E+03 0.303E+02 0.135E+03   -.205E+03 -.445E+02 -.158E+03   0.432E+00 0.143E+02 0.225E+02
   -.193E+03 -.826E+02 -.613E+02   0.196E+03 0.992E+02 0.815E+02   -.358E+01 -.167E+02 -.202E+02
   -.705E+02 -.172E+03 -.108E+03   0.899E+02 0.175E+03 0.125E+03   -.195E+02 -.363E+01 -.173E+02
   0.885E+02 0.156E+03 0.804E+02   -.109E+03 -.158E+03 -.959E+02   0.210E+02 0.227E+01 0.155E+02
   -.205E+03 0.302E+02 0.135E+03   0.205E+03 -.444E+02 -.158E+03   -.427E+00 0.143E+02 0.225E+02
   0.193E+03 -.830E+02 -.610E+02   -.197E+03 0.996E+02 0.812E+02   0.364E+01 -.167E+02 -.202E+02
 -----------------------------------------------------------------------------------------------
   -.825E-02 -.692E-03 0.137E+02   -.227E-12 -.398E-12 0.122E-11   0.844E-02 0.661E-03 -.138E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -19.18623    -16.53493    -19.26522        -0.000267     -0.008469     -0.000165
     -0.00045     -2.61603    -19.26543         0.000279      0.008267     -0.000101
     -9.59335     -9.57547     -2.57771        -0.000268     -0.000146     -0.001258
    -12.18932    -19.15073     -9.67697        -0.005687     -0.000013     -0.004919
     -6.99715    -19.15074     -9.67680         0.005565      0.000330     -0.003962
    -12.03738     -9.57510    -19.31893         0.010267      0.000399      0.003862
     -7.14936     -9.57591    -19.31885        -0.010116     -0.000372      0.004028
    -19.18640    -19.15087    -16.66086        -0.000118      0.000135      0.002735
     -0.00018     -0.00002     -2.47545         0.000194      0.000064     -0.004818
     -9.59295    -16.56331     -9.62176         0.000859      0.002966      0.000286
     -9.59361     -2.58749     -9.62247        -0.000562     -0.003097      0.000473
     -9.59323     -9.57546    -16.67029         0.000309      0.000043     -0.015386
     -4.53329    -17.05016    -14.19338        -0.001587     -0.003299      0.001195
    -14.74516     -2.06540     -5.13053         0.003152      0.001854      0.000064
    -14.65385     -2.10120    -14.19352         0.001836      0.003188      0.001264
     -4.44094    -17.08508     -5.13057        -0.002951     -0.001865      0.000202
    -14.74447    -17.08433     -5.13199         0.002712     -0.002286      0.000232
     -4.53221     -2.10187    -14.19406        -0.001216      0.003955      0.000551
    -14.65370    -17.04926    -14.19416         0.001243     -0.003347      0.000990
     -4.44271     -2.06644     -5.13203        -0.002237      0.001632      0.000878
     -7.66634    -14.11095    -14.26274        -0.002001     -0.004720     -0.002359
    -11.73019     -5.13215     -5.19679         0.006459     -0.002128      0.004355
     -4.61348    -14.06510    -17.28984        -0.000372     -0.001265     -0.001651
    -14.71592     -5.11856     -2.10774         0.003567     -0.000804      0.009181
    -11.52090     -5.04057    -14.26225         0.002440      0.004372     -0.001831
     -7.45566    -14.01810     -5.19745        -0.006307      0.001997      0.004632
    -14.57174    -14.06451    -17.29051         0.000217     -0.001231     -0.002611
     -4.47000     -5.11791     -2.10735        -0.005064     -0.001082      0.008356
    -11.72943    -14.01778     -5.19502         0.005364      0.002266      0.004971
     -7.66451     -5.04206    -14.26023        -0.002698      0.004883     -0.001470
    -14.57305     -5.08602    -17.29008         0.000552      0.001181     -0.002250
     -4.47086    -14.03234     -2.10740        -0.003734      0.001340      0.009367
    -11.52075    -14.10982    -14.26142         0.002814     -0.004276     -0.001895
     -7.45816     -5.13247     -5.19414        -0.005827     -0.002533      0.004634
    -14.71674    -14.03291     -2.10740         0.004946      0.001147      0.008547
     -4.61456     -5.08664    -17.29036        -0.000569      0.001582     -0.002128
     -8.36945    -12.04185    -14.93703        -0.005338      0.005564     -0.004039
    -10.67180     -6.87846     -4.12681         0.003981     -0.002111      0.004547
    -10.81690     -7.10901    -14.93713         0.004818     -0.005589     -0.004682
     -8.51500    -12.27263     -4.12654        -0.003626      0.002156      0.004893
    -10.81713    -12.04121    -14.93651         0.004827      0.005780     -0.004770
     -8.51980     -6.87459     -4.11822        -0.004621     -0.001622      0.005867
     -8.36943     -7.10973    -14.93637        -0.005200     -0.005779     -0.004202
    -10.66665    -12.27648     -4.11794         0.004395      0.001215      0.005673
     -5.55283    -18.09351    -12.43963        -0.004445     -0.005578     -0.010340
    -13.85972     -1.16527     -7.05137         0.002467      0.007082     -0.000666
     -2.73612    -15.05345    -18.24888        -0.003465      0.000438      0.000880
    -16.56055     -4.26301     -1.16625         0.000692     -0.001336     -0.002075
     -5.32315    -17.98233     -7.05400        -0.002016     -0.007239     -0.000997
    -13.63825     -1.06046    -12.43675         0.004069      0.004357     -0.010656
    -16.55512    -14.89705     -1.16013         0.000670     -0.000896      0.001038
     -2.73253     -4.10590    -18.24394        -0.003335     -0.001921      0.001961
    -13.65426    -18.07998    -12.42984         0.001413     -0.002005     -0.008578
     -5.34395     -1.15351     -7.04195        -0.004872      0.010168      0.000392
    -16.45091     -4.09828    -18.24867         0.002970      0.000218      0.000881
     -2.62561    -14.88714     -1.16643        -0.000116      0.001269     -0.002350
    -13.84744    -17.99328     -7.04586         0.002972     -0.010615      0.000874
     -5.52652     -1.07465    -12.42595        -0.001826      0.001216     -0.008158
    -16.45410    -15.04464    -18.24366         0.003427      0.002134      0.002102
     -2.63123     -4.25432     -1.16058        -0.000821      0.000937      0.000904
     -2.72493    -18.01298    -15.11164         0.009227     -0.002638      0.003897
    -16.50327     -1.05179     -4.04399        -0.008352      0.005257     -0.002884
    -16.46129     -1.13782    -15.11230        -0.009440      0.002622      0.003207
     -2.68358    -18.09930     -4.04317         0.008416     -0.004547     -0.002382
    -16.50914    -18.09176     -4.05617        -0.008954     -0.004709     -0.005054
     -2.72863     -1.13347    -15.11893         0.009128      0.003750      0.002375
    -16.45749    -18.01772    -15.11931        -0.008739     -0.004196      0.003209
     -2.67799     -1.05880     -4.05571         0.009107      0.004853     -0.004944
     -8.47083    -14.92248    -12.28055        -0.002669     -0.001108     -0.007154
    -10.67900     -4.07561     -6.90182        -0.000452      0.007934      0.003157
     -5.92524    -12.47773    -18.47220         0.013897     -0.000464      0.002699
    -13.85927     -6.99596     -1.22164        -0.000722      0.005271     -0.000141
     -8.50838    -15.07732     -6.90026        -0.000371     -0.008247      0.003277
    -10.71429     -4.22613    -12.28219         0.003382      0.000593     -0.006833
    -13.25973    -12.47763    -18.47281        -0.013328     -0.000145      0.002715
     -5.32248     -6.99884     -1.22406         0.001565      0.005407     -0.000922
    -10.68656    -15.06112     -6.90705        -0.001119     -0.006094      0.000557
     -8.48701     -4.20710    -12.29187        -0.006141      0.004256     -0.008516
    -13.26163     -6.67357    -18.47200        -0.014101      0.000564      0.002530
     -5.32703    -12.15439     -1.22190         0.000464     -0.005249     -0.000441
    -10.70167    -14.94028    -12.28964         0.005829     -0.003968     -0.008361
     -8.49788     -4.09340     -6.90937         0.000944      0.005110     -0.000031
     -5.92581     -6.67378    -18.47195         0.013455     -0.000031      0.002623
    -13.86494    -12.15155     -1.22478        -0.000972     -0.004910     -0.000993
     -6.20737    -13.94333    -15.84003        -0.001764     -0.002503     -0.000298
    -13.15618     -5.26936     -3.58486        -0.002173     -0.000289     -0.001687
    -12.97941     -5.20787    -15.83999         0.002019      0.002125      0.000616
     -6.03022    -13.88121     -3.58496         0.002893     -0.000397     -0.000795
    -12.97862    -13.94284    -15.83999         0.001649     -0.002229     -0.000556
     -6.03092     -5.26941     -3.58357         0.002589      0.000196     -0.000305
    -13.15612    -13.88124     -3.58389        -0.002098      0.000812      0.000365
     -6.20735     -5.20843    -15.83943        -0.001224      0.001673      0.000102
     -6.15969    -15.64214    -14.07606         0.006876      0.002476     -0.012502
    -13.16900     -3.52900     -5.30650         0.000371      0.006165      0.007783
     -4.43846    -15.64123    -15.82189        -0.003132     -0.002429     -0.002841
    -14.88036     -3.53450     -3.55603         0.012264      0.001431     -0.001175
    -13.02762     -3.50940    -14.07576        -0.006277     -0.000844     -0.011993
     -6.01694    -15.62140     -5.30674        -0.000644     -0.005048      0.008537
    -14.88012    -15.61620     -3.55648         0.012534     -0.000481     -0.002202
     -4.43824     -3.51089    -15.82208        -0.001434      0.002272     -0.002639
    -13.02718    -15.64136    -14.07582        -0.007064      0.001747     -0.012877
     -6.01879     -3.52980     -5.30615        -0.002972      0.003433      0.008854
    -14.74829     -3.51000    -15.82211         0.002148      0.003177     -0.002258
     -4.30588    -15.61598     -3.55600        -0.013726     -0.001932     -0.001375
    -13.16851    -15.62076     -5.30660         0.002109     -0.002713      0.010671
     -6.15844     -3.50994    -14.07523         0.006736     -0.001806     -0.012969
    -14.74789    -15.64025    -15.82223         0.002152     -0.002916     -0.002875
     -4.30689     -3.53447     -3.55632        -0.011615      0.000246     -0.001680
     -5.00329    -16.18322    -14.65705        -0.006581     -0.008220      0.003584
    -14.30768     -2.96893     -4.70573         0.005249     -0.002729      0.001397
    -14.18377     -2.96817    -14.65705         0.005579      0.007906      0.002685
     -4.87840    -16.18152     -4.70582        -0.004132      0.003447      0.002470
    -14.30718    -16.18108     -4.70643         0.003826      0.001076      0.001026
     -5.00242     -2.96900    -14.65707        -0.004895      0.008639      0.003279
    -14.18348    -16.18219    -14.65731         0.005331     -0.008809      0.003135
     -4.87998     -2.96960     -4.70620        -0.002946      0.000801      0.000831
     -6.75110    -14.52561    -14.68499        -0.006562      0.001518      0.000084
    -12.61177     -4.68501     -4.73792        -0.002601     -0.004007      0.003271
     -5.04939    -14.51308    -16.39632         0.001884      0.002104     -0.006054
    -14.29259     -4.68387     -3.01229         0.000574      0.000848      0.002378
    -12.43597     -4.62579    -14.68469         0.005301     -0.001421     -0.000795
     -6.57434    -14.46541     -4.73822         0.003172      0.003418      0.002382
    -14.13646    -14.51245    -16.39671         0.000661      0.003974     -0.003953
     -4.89416     -4.68367     -3.01177        -0.000499      0.001436      0.002083
    -12.61147    -14.46500     -4.73706        -0.000830      0.003653      0.002410
     -6.75025     -4.62650    -14.68369        -0.005961     -0.001628      0.000050
    -14.13727     -4.63809    -16.39649        -0.001509     -0.002368     -0.005784
     -4.89392    -14.46677     -3.01219        -0.000107     -0.001398      0.001606
    -12.43537    -14.52494    -14.68452         0.005461      0.001360      0.000637
     -6.57583     -4.68550     -4.73656         0.001812     -0.004329      0.004247
    -14.29276    -14.46704     -3.01195        -0.000140     -0.001851      0.002426
     -5.04969     -4.63875    -16.39644        -0.000144     -0.003127     -0.004367
     -6.84519    -12.76635    -16.43912        -0.006843      0.012364     -0.011836
    -12.54015     -6.43810     -2.96015         0.003947     -0.006639      0.000209
    -12.34149     -6.38480    -16.43904         0.006009     -0.011595     -0.012186
     -6.64637    -12.71260     -2.96017        -0.003892      0.007017      0.000141
    -12.34074    -12.76589    -16.43912         0.006913      0.011249     -0.012076
     -6.64669     -6.43781     -2.95790        -0.003835     -0.007665      0.001597
     -6.84526     -6.38539    -16.43852        -0.006939     -0.010868     -0.012541
    -12.54026    -12.71289     -2.95814         0.004100      0.007246      0.000456
     -6.74637    -16.23947    -12.87562        -0.007131     -0.001375      0.000023
    -12.55416     -2.90716     -6.48081         0.006806      0.006085      0.010632
     -3.24078    -16.24925    -16.41144         0.006136     -0.004448     -0.006003
    -16.04066     -2.92976     -2.90502        -0.008537      0.011706      0.001102
     -6.63145    -16.24328     -6.48113        -0.006279     -0.007326      0.008874
    -12.44138     -2.91194    -12.87517         0.006804      0.001741      0.000194
    -16.04047    -16.22181     -2.90657        -0.009659     -0.009984      0.001976
     -3.24074     -2.90314    -16.41210         0.006072      0.005739     -0.005846
    -12.44205    -16.24007    -12.87531         0.007975     -0.002214      0.000411
     -6.63486     -2.90892     -6.48028        -0.007891      0.004118      0.012769
    -15.94584     -2.90187    -16.41182        -0.005989      0.004240     -0.004435
     -3.14571    -16.22077     -2.90483         0.009259     -0.011889      0.000971
    -12.55266    -16.24170     -6.48076         0.007010     -0.006830      0.010043
     -6.74316     -2.91092    -12.87471        -0.007737      0.001210      0.001412
    -15.94554    -16.24784    -16.41220        -0.004523     -0.005269     -0.004297
     -3.14635     -2.92903     -2.90651         0.008672      0.010496      0.001419
     -7.85935    -11.95573    -15.89090         0.000461     -0.008890      0.000788
    -11.35300     -7.09826     -3.31079        -0.001079      0.000634      0.001948
    -11.32718     -7.19524    -15.89092         0.001380      0.008141      0.001347
     -7.83368    -12.05265     -3.31065         0.000755     -0.001314      0.001267
    -11.32688    -11.95521    -15.89061         0.001489     -0.008075      0.001929
     -7.83589     -7.09624     -3.30498         0.000677      0.001159      0.001621
     -7.85944     -7.19585    -15.89031        -0.001580      0.007944      0.002202
    -11.35081    -12.05471     -3.30495        -0.002008     -0.001259      0.002708
     -6.35994    -17.40877    -12.20026        -0.002398      0.001640     -0.001965
    -12.98214     -1.78508     -7.21044         0.001771      0.000527      0.004460
     -2.52874    -15.86726    -17.56065        -0.001428      0.000867     -0.004782
    -16.73895     -3.37835     -1.77044        -0.000130      0.009744     -0.000560
     -6.20206    -17.36411     -7.21192        -0.000410      0.000681      0.006812
    -12.82952     -1.74380    -12.19873         0.001003     -0.001286     -0.002775
    -16.73630    -15.77825     -1.76847         0.000092     -0.012169     -0.002919
     -2.52713     -3.28888    -17.55893         0.000692     -0.001660     -0.005729
    -12.83880    -17.40332    -12.19550        -0.002047      0.002487     -0.002437
     -6.21535     -1.78076     -7.20542        -0.005181      0.002256      0.002309
    -16.65810     -3.28411    -17.56078         0.001765     -0.001394     -0.005212
     -2.44727    -15.77197     -1.77041        -0.000801     -0.009815     -0.000796
    -12.97425    -17.36813     -7.20755         0.006864      0.001230      0.003023
     -6.34420     -1.74931    -12.19335         0.004580     -0.001990     -0.004316
    -16.65936    -15.86180    -17.55878        -0.001654      0.001490     -0.006399
     -2.45029     -3.37290     -1.76868         0.000656      0.011990     -0.002715
     -2.52210    -17.37394    -15.96576        -0.002121     -0.003257     -0.000831
    -16.71496     -1.74527     -3.23676         0.005853     -0.001828      0.003427
    -16.66433     -1.77699    -15.96629         0.003045      0.002897     -0.001107
     -2.47166    -17.40551     -3.23624        -0.006446      0.001779      0.003905
    -16.71770    -17.40283     -3.24424         0.004122      0.001623      0.001874
     -2.52386     -1.77573    -15.97016        -0.003844      0.002144     -0.003063
    -16.66235    -17.37530    -15.97036         0.002080     -0.002382     -0.003901
     -2.46923     -1.74787     -3.24395        -0.004166     -0.002405      0.001566
     -7.84707    -15.79694    -12.12275         0.006256     -0.008037      0.004106
    -11.36531     -3.26787     -7.13712         0.000191      0.004942      0.005323
     -6.59735    -12.16210    -17.68173         0.000517     -0.003683      0.013983
    -12.97042     -7.15017     -1.82669         0.006622     -0.003613     -0.001996
     -7.82122    -15.88405     -7.13646        -0.000384     -0.004941      0.004610
    -11.33941     -3.35288    -12.12330        -0.006721      0.008179      0.003809
    -12.58806    -12.16184    -17.68199        -0.001881     -0.004823      0.013254
     -6.21337     -7.15142     -1.82654        -0.004740     -0.003535     -0.002691
    -11.36736    -15.87434     -7.13954        -0.001577     -0.002276      0.004432
     -7.85261     -3.34156    -12.12787         0.004486      0.008170      0.001637
    -12.58939     -6.98909    -17.68161        -0.000041      0.003278      0.013787
     -6.21602    -12.00039     -1.82682        -0.006031      0.003187     -0.002235
    -11.33426    -15.80743    -12.12706        -0.005553     -0.008756      0.001951
     -7.81868     -3.27847     -7.14051         0.001051      0.002280      0.003901
     -6.59775     -6.98948    -17.68133         0.001058      0.004040      0.012906
    -12.97379    -11.99912     -1.82695         0.004626      0.002887     -0.003342
     -8.15784    -10.95529    -16.73601        -0.003990     -0.006179     -0.008048
    -11.10430     -8.11821     -2.46286         0.004798      0.005060      0.006862
    -11.02856     -8.19561    -16.73609         0.003326      0.006034     -0.007875
     -8.08241    -11.03271     -2.46274        -0.004642     -0.004406      0.007129
    -11.02806    -10.95492    -16.73578         0.003521     -0.005666     -0.007281
     -8.08282     -8.11687     -2.45714        -0.004521      0.005490      0.007141
     -8.15828     -8.19607    -16.73556        -0.003277      0.006061     -0.007713
    -11.10396    -11.03408     -2.45708         0.004561     -0.004978      0.007529
     -7.15495    -17.63460    -11.13414         0.005992      0.009455     -0.003099
    -12.12963     -1.51491     -8.21930        -0.008258     -0.006732     -0.000481
     -1.47148    -16.68089    -17.76651        -0.000377     -0.005282      0.001157
    -17.74642     -2.53813     -1.46561         0.006840      0.002149     -0.001590
     -7.05471    -17.63502     -8.22033         0.007405      0.006847     -0.002442
    -12.03422     -1.51711    -11.13312        -0.005937     -0.009728     -0.001547
    -17.74519    -16.61828     -1.46694         0.007895     -0.002404     -0.000814
     -1.47073     -2.47493    -17.76693        -0.000072      0.004758      0.000699
    -12.04325    -17.63459    -11.13148        -0.007414      0.008705     -0.002707
     -7.06814     -1.51510     -8.21574         0.007262     -0.007381      0.000302
    -17.71527     -2.47040    -17.76673         0.000597      0.005270      0.001094
     -1.43999    -16.61231     -1.46534        -0.007072     -0.002314     -0.001663
    -12.12123    -17.63475     -8.21731        -0.006805      0.006382      0.000048
     -7.14018     -1.51703    -11.13000         0.007362     -0.009032     -0.001569
    -17.71586    -16.67565    -17.76675         0.000521     -0.004456      0.001153
     -1.44134     -2.53295     -1.46712        -0.007859      0.002434     -0.000752
     -1.46762    -17.62462    -16.76822        -0.002577     -0.001404      0.002229
    -17.73283     -1.51639     -2.38129         0.005183      0.001949      0.000648
    -17.71885     -1.52637    -16.76871         0.002109      0.001461      0.002158
     -1.45385    -17.63437     -2.38067        -0.005151     -0.001522      0.000355
    -17.73480    -17.63442     -2.38892         0.005379     -0.001607      0.000061
     -1.46886     -1.52687    -16.77275        -0.002799      0.001011      0.002543
    -17.71757    -17.62393    -16.77277         0.003441     -0.001243      0.002590
     -1.45193     -1.51652     -2.38879        -0.005986      0.001723     -0.000052
     -8.08423    -16.62534    -11.08620         0.007925      0.010312     -0.005845
    -11.11771     -2.44093     -8.17361        -0.009932     -0.006262     -0.001612
     -7.38003    -11.06888    -17.85048         0.002108      0.000627      0.001817
    -12.11371     -8.14648     -1.53433         0.003225      0.003817      0.003734
     -8.06822    -16.71073     -8.17337         0.009830      0.006717     -0.001274
    -11.10299     -2.52466    -11.08638        -0.006907     -0.010281     -0.007133
    -11.80537    -11.06860    -17.85056        -0.001310      0.001232      0.001576
     -7.06999     -8.14713     -1.53246        -0.003833      0.003575      0.004815
    -11.11596    -16.70134     -8.17473        -0.009651      0.008194     -0.001382
     -8.08356     -2.51346    -11.08920         0.006783     -0.007216     -0.005141
    -11.80654     -8.08217    -17.85046        -0.002294     -0.000884      0.001857
     -7.07282    -11.00420     -1.53441        -0.003814     -0.003278      0.004581
    -11.10242    -16.63587    -11.08890        -0.007626      0.008178     -0.004927
     -8.07103     -2.45112     -8.17510         0.009239     -0.007459     -0.001401
     -7.38066     -8.08254    -17.85015         0.001972     -0.000718      0.001969
    -12.11707    -11.00356     -1.53270         0.004082     -0.003204      0.005166
 -----------------------------------------------------------------------------------
    total drift:                                0.000193     -0.000031     -0.002988


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1787.43508627 eV

  energy  without entropy=    -1787.43508627  energy(sigma->0) =    -1787.43508627
 


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


    POTLOK:  cpu time    0.4582: real time    0.4595


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


 stress matrix after NEB project (eV)
     -0.28121      0.01511     -0.00204
      0.01511     -0.10997     -0.00436
     -0.00204     -0.00436     -0.00785
  FORCES: max atom, RMS     0.018433    0.008707
  FORCE total and by dimension    0.138220    0.015386
  Stress total and by dimension    0.302876    0.281206
 writing wavefunctions
     LOOP+:  cpu time   93.6989: real time   94.0480
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.158   0.157   0.054   0.369
  2        0.158   0.157   0.054   0.369
  3        0.159   0.158   0.055   0.372
  4        0.158   0.156   0.054   0.368
  5        0.158   0.156   0.054   0.368
  6        0.156   0.155   0.054   0.365
  7        0.156   0.155   0.054   0.365
  8        0.155   0.151   0.052   0.357
  9        0.159   0.158   0.055   0.372
 10        0.158   0.156   0.054   0.369
 11        0.158   0.156   0.054   0.369
 12        0.415   0.412   9.089   9.917
 13        0.652   0.046   0.000   0.697
 14        0.651   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.697
 16        0.651   0.045   0.000   0.696
 17        0.651   0.045   0.000   0.696
 18        0.652   0.046   0.000   0.697
 19        0.652   0.046   0.000   0.697
 20        0.651   0.045   0.000   0.696
 21        0.651   0.046   0.000   0.697
 22        0.651   0.046   0.000   0.697
 23        0.650   0.045   0.000   0.695
 24        0.652   0.046   0.000   0.698
 25        0.651   0.046   0.000   0.697
 26        0.651   0.046   0.000   0.697
 27        0.650   0.045   0.000   0.696
 28        0.652   0.046   0.000   0.698
 29        0.651   0.046   0.000   0.697
 30        0.651   0.046   0.000   0.697
 31        0.650   0.045   0.000   0.695
 32        0.652   0.046   0.000   0.698
 33        0.651   0.046   0.000   0.697
 34        0.651   0.046   0.000   0.697
 35        0.652   0.046   0.000   0.698
 36        0.650   0.045   0.000   0.695
 37        0.646   0.047   0.000   0.693
 38        0.648   0.047   0.000   0.695
 39        0.646   0.047   0.000   0.693
 40        0.648   0.047   0.000   0.695
 41        0.646   0.047   0.000   0.693
 42        0.648   0.047   0.000   0.695
 43        0.646   0.047   0.000   0.693
 44        0.648   0.047   0.000   0.695
 45        0.649   0.047   0.000   0.696
 46        0.648   0.047   0.000   0.694
 47        0.648   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.696
 51        0.648   0.047   0.000   0.695
 52        0.648   0.047   0.000   0.694
 53        0.649   0.047   0.000   0.696
 54        0.648   0.047   0.000   0.694
 55        0.648   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.648   0.047   0.000   0.694
 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        0.646   0.048   0.000   0.694
 72        0.648   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.648   0.047   0.000   0.695
 75        0.646   0.048   0.000   0.694
 76        0.648   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.646   0.048   0.000   0.694
 80        0.648   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.695
 82        0.648   0.047   0.000   0.695
 83        0.646   0.048   0.000   0.694
 84        0.648   0.047   0.000   0.694
 85        0.859   1.766   0.000   2.625
 86        0.861   1.773   0.000   2.633
 87        0.859   1.766   0.000   2.625
 88        0.861   1.773   0.000   2.633
 89        0.859   1.766   0.000   2.625
 90        0.861   1.772   0.000   2.633
 91        0.861   1.772   0.000   2.633
 92        0.859   1.766   0.000   2.625
 93        0.860   1.770   0.000   2.630
 94        0.859   1.768   0.000   2.627
 95        0.859   1.765   0.000   2.624
 96        0.861   1.772   0.000   2.632
 97        0.860   1.770   0.000   2.630
 98        0.859   1.768   0.000   2.627
 99        0.861   1.772   0.000   2.632
100        0.859   1.765   0.000   2.624
101        0.860   1.770   0.000   2.630
102        0.859   1.768   0.000   2.627
103        0.859   1.765   0.000   2.624
104        0.860   1.772   0.000   2.632
105        0.859   1.768   0.000   2.627
106        0.860   1.770   0.000   2.630
107        0.859   1.765   0.000   2.624
108        0.861   1.772   0.000   2.632
109        0.865   1.779   0.000   2.644
110        0.864   1.778   0.000   2.642
111        0.865   1.779   0.000   2.644
112        0.864   1.778   0.000   2.642
113        0.864   1.778   0.000   2.642
114        0.865   1.779   0.000   2.644
115        0.865   1.779   0.000   2.644
116        0.864   1.778   0.000   2.642
117        0.865   1.779   0.000   2.644
118        0.864   1.779   0.000   2.643
119        0.863   1.774   0.000   2.638
120        0.866   1.783   0.000   2.649
121        0.865   1.779   0.000   2.644
122        0.864   1.779   0.000   2.643
123        0.863   1.774   0.000   2.638
124        0.866   1.783   0.000   2.649
125        0.864   1.779   0.000   2.643
126        0.865   1.779   0.000   2.644
127        0.863   1.774   0.000   2.638
128        0.866   1.783   0.000   2.649
129        0.865   1.779   0.000   2.644
130        0.864   1.779   0.000   2.643
131        0.866   1.783   0.000   2.649
132        0.863   1.774   0.000   2.638
133        0.859   1.792   0.000   2.651
134        0.861   1.799   0.000   2.660
135        0.859   1.792   0.000   2.651
136        0.861   1.799   0.000   2.660
137        0.859   1.792   0.000   2.651
138        0.861   1.799   0.000   2.659
139        0.859   1.792   0.000   2.651
140        0.861   1.799   0.000   2.659
141        0.860   1.797   0.000   2.657
142        0.860   1.796   0.000   2.656
143        0.859   1.793   0.000   2.652
144        0.861   1.799   0.000   2.660
145        0.860   1.796   0.000   2.656
146        0.860   1.797   0.000   2.657
147        0.861   1.799   0.000   2.660
148        0.859   1.793   0.000   2.653
149        0.860   1.797   0.000   2.657
150        0.860   1.796   0.000   2.656
151        0.859   1.793   0.000   2.653
152        0.861   1.799   0.000   2.660
153        0.860   1.796   0.000   2.656
154        0.860   1.797   0.000   2.657
155        0.859   1.793   0.000   2.653
156        0.861   1.799   0.000   2.660
157        0.867   1.773   0.000   2.639
158        0.867   1.773   0.000   2.640
159        0.867   1.773   0.000   2.639
160        0.867   1.773   0.000   2.640
161        0.867   1.773   0.000   2.639
162        0.867   1.773   0.000   2.640
163        0.867   1.773   0.000   2.639
164        0.867   1.773   0.000   2.640
165        0.867   1.772   0.000   2.639
166        0.867   1.772   0.000   2.638
167        0.867   1.770   0.000   2.637
168        0.867   1.773   0.000   2.640
169        0.867   1.772   0.000   2.639
170        0.867   1.772   0.000   2.640
171        0.867   1.773   0.000   2.640
172        0.867   1.771   0.000   2.637
173        0.867   1.773   0.000   2.640
174        0.867   1.771   0.000   2.638
175        0.867   1.770   0.000   2.637
176        0.867   1.773   0.000   2.640
177        0.867   1.771   0.000   2.638
178        0.867   1.773   0.000   2.640
179        0.867   1.771   0.000   2.637
180        0.867   1.773   0.000   2.640
181        0.867   1.770   0.000   2.637
182        0.867   1.774   0.000   2.641
183        0.867   1.770   0.000   2.637
184        0.867   1.774   0.000   2.641
185        0.867   1.774   0.000   2.641
186        0.867   1.770   0.000   2.636
187        0.867   1.770   0.000   2.637
188        0.867   1.774   0.000   2.641
189        0.867   1.772   0.000   2.639
190        0.867   1.772   0.000   2.639
191        0.866   1.768   0.000   2.634
192        0.867   1.774   0.000   2.641
193        0.867   1.772   0.000   2.639
194        0.867   1.772   0.000   2.639
195        0.866   1.768   0.000   2.634
196        0.867   1.774   0.000   2.641
197        0.867   1.772   0.000   2.639
198        0.867   1.772   0.000   2.639
199        0.866   1.768   0.000   2.634
200        0.867   1.774   0.000   2.641
201        0.867   1.772   0.000   2.639
202        0.867   1.772   0.000   2.639
203        0.866   1.768   0.000   2.634
204        0.867   1.774   0.000   2.641
205        1.238   2.616   0.000   3.854
206        1.243   2.620   0.000   3.863
207        1.238   2.616   0.000   3.854
208        1.243   2.620   0.000   3.863
209        1.238   2.616   0.000   3.854
210        1.243   2.620   0.000   3.863
211        1.238   2.616   0.000   3.854
212        1.243   2.620   0.000   3.863
213        1.244   2.618   0.000   3.861
214        1.244   2.619   0.000   3.863
215        1.243   2.617   0.000   3.860
216        1.244   2.620   0.000   3.865
217        1.244   2.619   0.000   3.863
218        1.244   2.618   0.000   3.861
219        1.244   2.620   0.000   3.864
220        1.243   2.617   0.000   3.860
221        1.244   2.619   0.000   3.862
222        1.244   2.619   0.000   3.862
223        1.243   2.617   0.000   3.860
224        1.244   2.620   0.000   3.865
225        1.244   2.619   0.000   3.863
226        1.244   2.619   0.000   3.862
227        1.243   2.617   0.000   3.860
228        1.244   2.620   0.000   3.864
229        1.243   2.615   0.000   3.858
230        1.243   2.620   0.000   3.863
231        1.243   2.615   0.000   3.858
232        1.243   2.619   0.000   3.863
233        1.243   2.620   0.000   3.863
234        1.243   2.615   0.000   3.858
235        1.243   2.615   0.000   3.858
236        1.243   2.620   0.000   3.863
237        1.244   2.619   0.000   3.863
238        1.243   2.618   0.000   3.862
239        1.243   2.619   0.000   3.862
240        1.245   2.620   0.000   3.865
241        1.243   2.618   0.000   3.862
242        1.244   2.619   0.000   3.863
243        1.243   2.619   0.000   3.862
244        1.245   2.621   0.000   3.865
245        1.243   2.619   0.000   3.862
246        1.244   2.619   0.000   3.862
247        1.243   2.619   0.000   3.862
248        1.245   2.620   0.000   3.865
249        1.244   2.619   0.000   3.862
250        1.244   2.619   0.000   3.862
251        1.243   2.619   0.000   3.862
252        1.245   2.621   0.000   3.865
------------------------------------------------
tot      212.185 344.452   9.684 566.321
 


 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   0.006  -0.541  -0.528
 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       -0.001   0.000   0.000  -0.001
 72       -0.000  -0.000   0.000  -0.000
 73        0.000  -0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.001   0.000   0.000  -0.001
 76       -0.000  -0.000   0.000  -0.000
 77        0.000  -0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79       -0.001   0.000   0.000  -0.001
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.000  -0.000   0.000   0.000
 83       -0.001   0.000   0.000  -0.001
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000  -0.001   0.000  -0.001
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.001   0.000  -0.001
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.001   0.000  -0.001
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.001   0.000  -0.001
 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       -0.001  -0.002   0.000  -0.003
134        0.000   0.000   0.000   0.000
135       -0.001  -0.002   0.000  -0.003
136        0.000   0.000   0.000   0.000
137       -0.001  -0.002   0.000  -0.003
138        0.000   0.000   0.000   0.000
139       -0.001  -0.002   0.000  -0.003
140        0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000  -0.000   0.000  -0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.001  -0.003   0.000  -0.004
158       -0.000  -0.000   0.000  -0.000
159       -0.001  -0.003   0.000  -0.004
160       -0.000  -0.000   0.000  -0.000
161       -0.001  -0.003   0.000  -0.004
162       -0.000  -0.000   0.000  -0.000
163       -0.001  -0.003   0.000  -0.004
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000   0.000   0.000   0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000   0.000   0.000   0.000
173       -0.000  -0.000   0.000  -0.000
174        0.000  -0.000   0.000  -0.000
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179        0.000   0.000   0.000   0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184        0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.001  -0.002   0.000  -0.003
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.001  -0.002   0.000  -0.003
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.001  -0.002   0.000  -0.003
200       -0.000  -0.000   0.000  -0.000
201       -0.000  -0.000   0.000  -0.000
202        0.000  -0.000   0.000  -0.000
203       -0.001  -0.002   0.000  -0.003
204       -0.000  -0.000   0.000  -0.000
205       -0.021  -0.070   0.000  -0.091
206        0.000   0.000   0.000   0.000
207       -0.021  -0.070   0.000  -0.091
208        0.000   0.000   0.000   0.000
209       -0.021  -0.070   0.000  -0.091
210        0.000   0.000   0.000   0.000
211       -0.021  -0.070   0.000  -0.091
212        0.000   0.000   0.000   0.000
213        0.000   0.000   0.000   0.000
214        0.000  -0.000   0.000  -0.000
215       -0.000  -0.000   0.000  -0.000
216       -0.000  -0.000   0.000  -0.000
217        0.000  -0.000   0.000  -0.000
218        0.000   0.000   0.000   0.000
219       -0.000  -0.000   0.000  -0.000
220       -0.000  -0.000   0.000  -0.000
221        0.000   0.000   0.000   0.000
222        0.000  -0.000   0.000  -0.000
223       -0.000  -0.000   0.000  -0.000
224       -0.000  -0.000   0.000  -0.000
225        0.000  -0.000   0.000  -0.000
226        0.000   0.000   0.000   0.000
227       -0.000  -0.000   0.000  -0.000
228       -0.000  -0.000   0.000  -0.000
229       -0.000  -0.000   0.000  -0.000
230       -0.000  -0.000   0.000  -0.000
231       -0.000  -0.000   0.000  -0.000
232       -0.000  -0.000   0.000  -0.000
233       -0.000  -0.000   0.000  -0.000
234       -0.000  -0.000   0.000  -0.000
235       -0.000  -0.000   0.000  -0.000
236       -0.000  -0.000   0.000  -0.000
237        0.000  -0.000   0.000  -0.000
238        0.000   0.000   0.000   0.000
239       -0.002  -0.002   0.000  -0.004
240        0.000  -0.000   0.000   0.000
241        0.000   0.000   0.000   0.000
242        0.000  -0.000   0.000  -0.000
243       -0.002  -0.002   0.000  -0.004
244        0.000  -0.000   0.000   0.000
245        0.000   0.000   0.000   0.000
246        0.000  -0.000   0.000  -0.000
247       -0.002  -0.002   0.000  -0.004
248        0.000  -0.000   0.000   0.000
249        0.000  -0.000   0.000  -0.000
250        0.000  -0.000   0.000   0.000
251       -0.002  -0.002   0.000  -0.004
252        0.000  -0.000   0.000   0.000
------------------------------------------------
tot       -0.101  -0.314  -0.541  -0.957
 

 total amount of memory used by VASP on root node   191939. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      45476. kBytes
   fftplans  :      14923. kBytes
   grid      :      50982. kBytes
   one-center:        404. kBytes
   wavefun   :      50154. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      189.813
                            User time (sec):      187.387
                          System time (sec):        2.426
                         Elapsed time (sec):      191.817
  
                   Maximum memory used (kb):      517968.
                   Average memory used (kb):           0.
  
                          Minor page faults:       116753
                          Major page faults:            8
                 Voluntary context switches:         7538
