 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.25  00:56:46
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


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

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

  PAW_PBE Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Ni 02Aug2007                  :
 energy of atom  2       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
 
 
 POSCAR: Mg Ni  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 Ni  H  C  N                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.137  0.004- 227 2.11 215 2.11 224 2.11 219 2.11   9 3.64
   2  1.000  0.863  0.004- 220 2.11 223 2.11 216 2.11 228 2.11   9 3.64
   3  0.500  0.500  0.867- 208 2.08 206 2.08 212 2.08 210 2.08   6 3.51   7 3.51
   4  0.363  1.000  0.499- 214 2.11 225 2.11 221 2.11 218 2.11
   5  0.637  0.000  0.499- 217 2.11 226 2.11 222 2.11 213 2.11
   6  0.377  0.500  0.001- 247 2.10 243 2.10 252 2.11 240 2.11   3 3.51
   7  0.623  0.500  0.001- 239 2.10 251 2.10 244 2.11 248 2.11   3 3.51
   8  0.000  0.000  0.138- 229 2.12 231 2.12 235 2.13 234 2.13
   9  1.000  1.000  0.874- 233 2.08 236 2.08 230 2.09 232 2.09   2 3.64   1 3.64
  10  0.500  0.136  0.502- 237 2.11 245 2.11 249 2.11 241 2.11
  11  0.500  0.864  0.502- 242 2.11 250 2.11 246 2.11 238 2.11
  12  0.500  0.500  0.137- 209 1.89 211 1.89 207 1.89 205 1.89
  13  0.763  0.111  0.265- 109 1.09
  14  0.230  0.892  0.734- 110 1.09
  15  0.237  0.889  0.265- 111 1.09
  16  0.770  0.108  0.734- 112 1.09
  17  0.230  0.108  0.734- 113 1.09
  18  0.763  0.889  0.265- 114 1.09
  19  0.237  0.111  0.265- 115 1.09
  20  0.770  0.892  0.734- 116 1.09
  21  0.599  0.266  0.264- 117 1.09
  22  0.389  0.732  0.730- 118 1.09
  23  0.758  0.269  0.107- 119 1.09
  24  0.233  0.732  0.890- 120 1.09
  25  0.401  0.734  0.264- 121 1.09
  26  0.611  0.268  0.730- 122 1.09
  27  0.242  0.269  0.107- 123 1.09
  28  0.767  0.732  0.890- 124 1.09
  29  0.389  0.268  0.731- 125 1.09
  30  0.599  0.734  0.264- 126 1.09
  31  0.242  0.731  0.107- 127 1.09
  32  0.767  0.268  0.890- 128 1.09
  33  0.401  0.266  0.264- 129 1.09
  34  0.611  0.732  0.731- 130 1.09
  35  0.233  0.268  0.890- 131 1.09
  36  0.758  0.731  0.107- 132 1.09
  37  0.563  0.377  0.229- 157 1.08
  38  0.444  0.639  0.786- 158 1.09
  39  0.437  0.623  0.229- 159 1.08
  40  0.556  0.361  0.786- 160 1.09
  41  0.437  0.377  0.229- 161 1.08
  42  0.556  0.639  0.786- 162 1.09
  43  0.563  0.623  0.229- 163 1.08
  44  0.444  0.361  0.786- 164 1.09
  45  0.712  0.056  0.356- 165 1.09
  46  0.277  0.940  0.635- 166 1.09
  47  0.856  0.215  0.056- 167 1.09
  48  0.138  0.776  0.939- 168 1.09
  49  0.723  0.060  0.635- 169 1.09
  50  0.288  0.944  0.356- 170 1.09
  51  0.138  0.224  0.939- 171 1.09
  52  0.856  0.784  0.056- 172 1.09
  53  0.287  0.057  0.356- 173 1.09
  54  0.723  0.940  0.635- 174 1.09
  55  0.144  0.785  0.056- 175 1.09
  56  0.862  0.224  0.939- 176 1.09
  57  0.277  0.060  0.635- 177 1.09
  58  0.713  0.943  0.356- 178 1.09
  59  0.144  0.216  0.056- 179 1.09
  60  0.862  0.776  0.939- 180 1.09
  61  0.857  0.060  0.218- 181 1.09
  62  0.137  0.945  0.791- 182 1.09
  63  0.143  0.940  0.218- 183 1.09
  64  0.863  0.055  0.791- 184 1.09
  65  0.137  0.055  0.791- 185 1.09
  66  0.857  0.940  0.217- 186 1.09
  67  0.143  0.060  0.218- 187 1.09
  68  0.863  0.945  0.791- 188 1.09
  69  0.558  0.222  0.365- 189 1.09
  70  0.443  0.786  0.642- 190 1.09
  71  0.687  0.349  0.046- 191 1.08
  72  0.278  0.636  0.937- 192 1.09
  73  0.557  0.214  0.642- 193 1.09
  74  0.442  0.778  0.365- 194 1.09
  75  0.313  0.349  0.046- 195 1.08
  76  0.722  0.636  0.936- 196 1.09
  77  0.442  0.214  0.642- 197 1.09
  78  0.557  0.779  0.365- 198 1.09
  79  0.313  0.651  0.046- 199 1.08
  80  0.722  0.364  0.937- 200 1.09
  81  0.443  0.221  0.365- 201 1.09
  82  0.558  0.786  0.642- 202 1.09
  83  0.687  0.651  0.046- 203 1.08
  84  0.277  0.364  0.936- 204 1.09
  85  0.675  0.275  0.182- 117 1.40 119 1.41 133 1.47
  86  0.314  0.724  0.813- 120 1.40 118 1.40 134 1.46
  87  0.325  0.725  0.182- 121 1.40 127 1.41 135 1.47
  88  0.686  0.276  0.813- 128 1.40 122 1.40 136 1.46
  89  0.325  0.275  0.182- 129 1.40 123 1.41 137 1.47
  90  0.686  0.724  0.813- 124 1.40 130 1.40 138 1.46
  91  0.314  0.276  0.813- 131 1.40 125 1.40 140 1.46
  92  0.675  0.725  0.182- 126 1.40 132 1.41 139 1.47
  93  0.679  0.185  0.272- 109 1.40 117 1.40 141 1.46
  94  0.313  0.816  0.725- 110 1.40 118 1.40 142 1.46
  95  0.768  0.185  0.182- 109 1.40 119 1.41 143 1.47
  96  0.224  0.815  0.815- 120 1.40 110 1.40 144 1.46
  97  0.321  0.815  0.272- 111 1.40 121 1.40 146 1.46
  98  0.687  0.184  0.725- 112 1.40 122 1.40 145 1.46
  99  0.224  0.185  0.815- 131 1.40 113 1.40 147 1.46
 100  0.768  0.815  0.182- 114 1.40 132 1.41 148 1.47
 101  0.321  0.185  0.272- 115 1.40 129 1.40 149 1.46
 102  0.687  0.816  0.725- 116 1.40 130 1.40 150 1.47
 103  0.232  0.815  0.182- 111 1.40 127 1.41 151 1.47
 104  0.776  0.185  0.815- 128 1.40 112 1.40 152 1.46
 105  0.313  0.184  0.725- 113 1.40 125 1.40 153 1.46
 106  0.679  0.815  0.272- 114 1.40 126 1.40 154 1.46
 107  0.232  0.185  0.182- 115 1.40 123 1.41 155 1.47
 108  0.776  0.815  0.815- 124 1.40 116 1.40 156 1.46
 109  0.739  0.157  0.242-  13 1.09  93 1.40  95 1.40
 110  0.253  0.845  0.756-  14 1.09  96 1.40  94 1.40
 111  0.261  0.843  0.242-  15 1.09  97 1.40 103 1.40
 112  0.747  0.155  0.756-  16 1.09 104 1.40  98 1.40
 113  0.253  0.155  0.756-  17 1.09  99 1.40 105 1.40
 114  0.739  0.843  0.242-  18 1.09 106 1.40 100 1.40
 115  0.261  0.157  0.242-  19 1.09 101 1.40 107 1.40
 116  0.747  0.845  0.756-  20 1.09 108 1.40 102 1.40
 117  0.647  0.244  0.242-  21 1.09  85 1.40  93 1.40
 118  0.342  0.755  0.754-  22 1.09  86 1.40  94 1.40
 119  0.736  0.245  0.153-  23 1.09  95 1.41  85 1.41
 120  0.255  0.755  0.843-  24 1.09  96 1.40  86 1.40
 121  0.353  0.756  0.242-  25 1.09  87 1.40  97 1.40
 122  0.658  0.245  0.754-  26 1.09  88 1.40  98 1.40
 123  0.264  0.245  0.153-  27 1.09 107 1.41  89 1.41
 124  0.745  0.755  0.843-  28 1.09 108 1.40  90 1.40
 125  0.342  0.245  0.754-  29 1.09  91 1.40 105 1.40
 126  0.647  0.756  0.242-  30 1.09  92 1.40 106 1.40
 127  0.264  0.755  0.153-  31 1.09 103 1.41  87 1.41
 128  0.745  0.245  0.843-  32 1.09 104 1.40  88 1.40
 129  0.353  0.244  0.242-  33 1.09  89 1.40 101 1.40
 130  0.658  0.755  0.754-  34 1.09  90 1.40 102 1.40
 131  0.255  0.245  0.843-  35 1.09  99 1.40  91 1.40
 132  0.736  0.755  0.153-  36 1.09 100 1.41  92 1.41
 133  0.641  0.336  0.151- 191 1.40 157 1.41  85 1.47
 134  0.346  0.663  0.846- 158 1.40 192 1.41  86 1.46
 135  0.359  0.664  0.151- 199 1.40 159 1.41  87 1.47
 136  0.654  0.337  0.846- 160 1.40 200 1.41  88 1.46
 137  0.359  0.336  0.151- 195 1.40 161 1.41  89 1.47
 138  0.654  0.663  0.846- 162 1.40 196 1.41  90 1.46
 139  0.641  0.664  0.151- 203 1.40 163 1.41  92 1.47
 140  0.346  0.337  0.846- 164 1.40 204 1.41  91 1.46
 141  0.649  0.153  0.334- 189 1.40 165 1.40  93 1.46
 142  0.345  0.848  0.664- 190 1.41 166 1.41  94 1.46
 143  0.830  0.153  0.151- 167 1.41 181 1.41  95 1.47
 144  0.163  0.847  0.849- 182 1.40 168 1.41  96 1.46
 145  0.655  0.152  0.664- 193 1.41 169 1.41  98 1.46
 146  0.351  0.847  0.334- 194 1.40 170 1.40  97 1.46
 147  0.163  0.153  0.849- 185 1.40 171 1.41  99 1.46
 148  0.830  0.847  0.151- 172 1.40 186 1.41 100 1.47
 149  0.351  0.153  0.334- 201 1.40 173 1.40 101 1.46
 150  0.655  0.848  0.664- 202 1.41 174 1.41 102 1.47
 151  0.170  0.847  0.151- 175 1.41 183 1.41 103 1.47
 152  0.837  0.153  0.849- 184 1.40 176 1.41 104 1.46
 153  0.345  0.152  0.664- 197 1.41 177 1.41 105 1.46
 154  0.649  0.847  0.334- 198 1.40 178 1.40 106 1.46
 155  0.170  0.153  0.151- 179 1.41 187 1.41 107 1.47
 156  0.837  0.847  0.849- 188 1.40 180 1.41 108 1.46
 157  0.588  0.380  0.180-  37 1.08 205 1.35 133 1.41
 158  0.408  0.629  0.829-  38 1.09 206 1.35 134 1.40
 159  0.412  0.620  0.180-  39 1.08 207 1.35 135 1.41
 160  0.592  0.371  0.829-  40 1.09 208 1.35 136 1.40
 161  0.412  0.380  0.180-  41 1.08 209 1.35 137 1.41
 162  0.591  0.629  0.829-  42 1.09 210 1.35 138 1.40
 163  0.588  0.620  0.180-  43 1.08 211 1.35 139 1.41
 164  0.409  0.371  0.829-  44 1.09 212 1.35 140 1.40
 165  0.670  0.092  0.369-  45 1.09 213 1.35 141 1.40
 166  0.323  0.907  0.626-  46 1.09 214 1.35 142 1.41
 167  0.867  0.173  0.092-  47 1.09 215 1.35 143 1.41
 168  0.128  0.823  0.908-  48 1.09 216 1.35 144 1.41
 169  0.677  0.093  0.626-  49 1.09 217 1.35 145 1.41
 170  0.330  0.908  0.369-  50 1.09 218 1.35 146 1.40
 171  0.128  0.177  0.908-  51 1.09 219 1.35 147 1.41
 172  0.867  0.827  0.092-  52 1.09 220 1.35 148 1.40
 173  0.330  0.092  0.369-  53 1.09 221 1.35 149 1.40
 174  0.677  0.907  0.626-  54 1.09 222 1.35 150 1.41
 175  0.133  0.827  0.092-  55 1.09 223 1.35 151 1.41
 176  0.872  0.177  0.908-  56 1.09 224 1.35 152 1.41
 177  0.323  0.093  0.626-  57 1.09 225 1.35 153 1.41
 178  0.670  0.908  0.369-  58 1.09 226 1.35 154 1.40
 179  0.133  0.173  0.092-  59 1.09 227 1.35 155 1.41
 180  0.872  0.823  0.908-  60 1.09 228 1.35 156 1.41
 181  0.868  0.094  0.174-  61 1.09 229 1.35 143 1.41
 182  0.128  0.909  0.833-  62 1.09 230 1.35 144 1.40
 183  0.132  0.906  0.174-  63 1.09 231 1.35 151 1.41
 184  0.872  0.091  0.833-  64 1.09 232 1.35 152 1.40
 185  0.127  0.091  0.833-  65 1.09 233 1.35 147 1.40
 186  0.868  0.906  0.174-  66 1.09 234 1.35 148 1.41
 187  0.132  0.094  0.174-  67 1.09 235 1.35 155 1.41
 188  0.872  0.909  0.833-  68 1.09 236 1.35 156 1.40
 189  0.591  0.176  0.373-  69 1.09 237 1.35 141 1.40
 190  0.407  0.829  0.630-  70 1.09 238 1.35 142 1.41
 191  0.652  0.366  0.086-  71 1.08 239 1.35 133 1.40
 192  0.324  0.627  0.905-  72 1.09 240 1.35 134 1.41
 193  0.593  0.171  0.630-  73 1.09 241 1.35 145 1.41
 194  0.409  0.824  0.373-  74 1.09 242 1.35 146 1.40
 195  0.348  0.366  0.086-  75 1.08 243 1.35 137 1.40
 196  0.676  0.627  0.905-  76 1.09 244 1.35 138 1.41
 197  0.407  0.172  0.630-  77 1.09 245 1.35 153 1.41
 198  0.591  0.824  0.373-  78 1.09 246 1.35 154 1.40
 199  0.348  0.634  0.086-  79 1.08 247 1.35 135 1.40
 200  0.676  0.373  0.905-  80 1.09 248 1.35 136 1.41
 201  0.409  0.176  0.373-  81 1.09 249 1.35 149 1.40
 202  0.593  0.828  0.630-  82 1.09 250 1.35 150 1.41
 203  0.652  0.634  0.086-  83 1.08 251 1.35 139 1.40
 204  0.324  0.373  0.905-  84 1.09 252 1.35 140 1.41
 205  0.571  0.431  0.134- 157 1.35 239 1.36  12 1.89
 206  0.422  0.576  0.873- 158 1.35 240 1.37   3 2.08
 207  0.429  0.569  0.134- 159 1.35 247 1.36  12 1.89
 208  0.578  0.424  0.873- 160 1.35 248 1.37   3 2.08
 209  0.429  0.431  0.134- 161 1.35 243 1.36  12 1.89
 210  0.578  0.576  0.873- 162 1.35 244 1.37   3 2.08
 211  0.571  0.569  0.134- 163 1.35 251 1.36  12 1.89
 212  0.422  0.424  0.873- 164 1.35 252 1.37   3 2.08
 213  0.628  0.080  0.424- 165 1.35 237 1.37   5 2.11
 214  0.367  0.920  0.574- 166 1.35 238 1.37   4 2.11
 215  0.923  0.130  0.081- 167 1.35 229 1.37   1 2.11
 216  0.075  0.867  0.925- 168 1.35 230 1.37   2 2.11
 217  0.633  0.080  0.574- 169 1.35 241 1.37   5 2.11
 218  0.372  0.920  0.424- 170 1.35 242 1.37   4 2.11
 219  0.075  0.133  0.925- 171 1.35 233 1.37   1 2.11
 220  0.923  0.870  0.081- 172 1.35 234 1.37   2 2.11
 221  0.371  0.080  0.424- 173 1.35 249 1.37   4 2.11
 222  0.633  0.920  0.574- 174 1.35 250 1.37   5 2.11
 223  0.077  0.870  0.081- 175 1.35 231 1.37   2 2.11
 224  0.925  0.133  0.925- 176 1.35 232 1.37   1 2.11
 225  0.367  0.080  0.574- 177 1.35 245 1.37   4 2.11
 226  0.629  0.920  0.424- 178 1.35 246 1.37   5 2.11
 227  0.077  0.130  0.081- 179 1.35 235 1.37   1 2.11
 228  0.925  0.867  0.925- 180 1.35 236 1.37   2 2.11
 229  0.923  0.080  0.132- 181 1.35 215 1.37   8 2.12
 230  0.075  0.921  0.878- 182 1.35 216 1.37   9 2.09
 231  0.077  0.920  0.132- 183 1.35 223 1.37   8 2.12
 232  0.925  0.079  0.878- 184 1.35 224 1.37   9 2.09
 233  0.075  0.079  0.878- 185 1.35 219 1.37   9 2.08
 234  0.923  0.920  0.132- 186 1.35 220 1.37   8 2.13
 235  0.077  0.080  0.132- 187 1.35 227 1.37   8 2.13
 236  0.925  0.921  0.878- 188 1.35 228 1.37   9 2.08
 237  0.579  0.132  0.427- 189 1.35 213 1.37  10 2.11
 238  0.420  0.871  0.576- 190 1.35 214 1.37  11 2.11
 239  0.610  0.423  0.077- 191 1.35 205 1.36   7 2.10
 240  0.369  0.575  0.921- 192 1.35 206 1.37   6 2.11
 241  0.580  0.129  0.576- 193 1.35 217 1.37  10 2.11
 242  0.421  0.868  0.427- 194 1.35 218 1.37  11 2.11
 243  0.390  0.423  0.077- 195 1.35 209 1.36   6 2.10
 244  0.631  0.575  0.921- 196 1.35 210 1.37   7 2.11
 245  0.420  0.129  0.576- 197 1.35 225 1.37  10 2.11
 246  0.579  0.868  0.426- 198 1.35 226 1.37  11 2.11
 247  0.390  0.577  0.077- 199 1.35 207 1.36   6 2.10
 248  0.631  0.425  0.921- 200 1.35 208 1.37   7 2.11
 249  0.421  0.132  0.427- 201 1.35 221 1.37  10 2.11
 250  0.580  0.871  0.576- 202 1.35 222 1.37  11 2.11
 251  0.610  0.577  0.077- 203 1.35 211 1.36   7 2.10
 252  0.369  0.425  0.921- 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=  18906
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  150
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  300
   support grid    NGXF=   288 NGYF=  288 NGZF=  300
   ions per type =              11   1  72 120  48
 NGX,Y,Z   is equivalent  to a cutoff of  12.54, 12.58, 12.82 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.08, 25.17, 25.65 a.u.


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

 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  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

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

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

  Mass of Ions in am
   POMASS =  24.30 58.69  1.00 12.01 14.00
  Ionic Valenz
   ZVAL   =   2.00 10.00  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 =     824.0000    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.               =      28.03       189.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.799955  1.511696  8.706751  0.639928
  Thomas-Fermi vector in A             =   1.907158
 
 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
 non-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          128
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     7062.44
      direct lattice vectors                 reciprocal lattice vectors
    19.088733774 -0.000115116  0.000171758     0.052386922  0.000000010  0.000000634
    -0.000003686 19.024861116  0.000055313     0.000000317  0.052562802 -0.000000935
    -0.000235471  0.000345941 19.447164602    -0.000000463 -0.000000150  0.051421378

  length of vectors
    19.088733775 19.024861116 19.447164607     0.052386922  0.052562802  0.051421378


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7062.44
      direct lattice vectors                 reciprocal lattice vectors
    19.088733774 -0.000115116  0.000171758     0.052386922  0.000000010  0.000000634
    -0.000003686 19.024861116  0.000055313     0.000000317  0.052562802 -0.000000935
    -0.000235471  0.000345941 19.447164602    -0.000000463 -0.000000150  0.051421378

  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) 
   0.00001894  0.13738227  0.00407630
   0.99999949  0.86261727  0.00405203
   0.49999209  0.49999092  0.86665572
   0.36337984  0.99999990  0.49871961
   0.63659997  0.00000845  0.49872929
   0.37671131  0.50001013  0.00051101
   0.62326931  0.49999637  0.00051500
   0.00000799  0.00000327  0.13793476
   0.99999768  0.99999483  0.87384528
   0.49999800  0.13586769  0.50213421
   0.49998976  0.86414265  0.50209254
   0.49999671  0.49999736  0.13673235
   0.76331793  0.11078852  0.26507632
   0.23000720  0.89249180  0.73423717
   0.23664564  0.88919627  0.26506693
   0.77001091  0.10752902  0.73424852
   0.23002591  0.10753469  0.73422346
   0.76337623  0.88918421  0.26503811
   0.23666173  0.11080951  0.26506966
   0.76994506  0.89246615  0.73422880
   0.59936417  0.26565333  0.26396405
   0.38861324  0.73161859  0.73047733
   0.75800398  0.26882615  0.10695466
   0.23287622  0.73216666  0.88974562
   0.40063133  0.73435515  0.26399173
   0.61138958  0.26840709  0.73048079
   0.24204362  0.26886456  0.10697156
   0.76712172  0.73217672  0.88977175
   0.38863935  0.26840522  0.73052544
   0.59942399  0.73431168  0.26405116
   0.24201699  0.73117227  0.10694711
   0.76711796  0.26782905  0.88976536
   0.40064591  0.26564529  0.26402288
   0.61131581  0.73160364  0.73056483
   0.23287194  0.26781583  0.88975877
   0.75796949  0.73112493  0.10695643
   0.56257453  0.37704850  0.22937496
   0.44379724  0.63934654  0.78605744
   0.43743689  0.62293863  0.22937948
   0.55618443  0.36064138  0.78607009
   0.43744732  0.37708191  0.22940177
   0.55606504  0.63945234  0.78627447
   0.56256410  0.62292940  0.22940151
   0.44394754  0.36054030  0.78629631
   0.71197934  0.05625475  0.35609945
   0.27705677  0.94020252  0.63466889
   0.85627492  0.21546749  0.05616659
   0.13776367  0.77625171  0.93911086
   0.72305266  0.05991496  0.63457284
   0.28787176  0.94367574  0.35617009
   0.13790815  0.22352126  0.93927338
   0.85636357  0.78433472  0.05625291
   0.28749545  0.05657228  0.35633665
   0.72250120  0.94048274  0.63490561
   0.14372489  0.78450702  0.05616099
   0.86223854  0.22376586  0.93912865
   0.27732377  0.05963945  0.63479069
   0.71271660  0.94328461  0.35647332
   0.14363310  0.21568815  0.05628807
   0.86211135  0.77645268  0.93927775
   0.85734034  0.06004319  0.21767643
   0.13747375  0.94503566  0.79100396
   0.14269489  0.93996750  0.21763293
   0.86251276  0.05496364  0.79105099
   0.13734313  0.05514323  0.79074630
   0.85723783  0.94004857  0.21748162
   0.14279268  0.05994584  0.21750226
   0.86262975  0.94485556  0.79076410
   0.55778067  0.22164882  0.36501938
   0.44256441  0.78599726  0.64230497
   0.68678008  0.34856513  0.04564073
   0.27765607  0.63564501  0.93650656
   0.55738229  0.21393754  0.64238683
   0.44226447  0.77845113  0.36497151
   0.31326709  0.34853712  0.04564866
   0.72247185  0.63555414  0.93645275
   0.44242233  0.21428586  0.64221713
   0.55739521  0.77891491  0.36473138
   0.31321266  0.65145129  0.04565551
   0.72235236  0.36438001  0.93651266
   0.44252787  0.22120186  0.36483579
   0.55763437  0.78558482  0.64214609
   0.68677542  0.65141991  0.04567021
   0.27749205  0.36444040  0.93641323
   0.67503031  0.27486060  0.18224913
   0.31396238  0.72428412  0.81340475
   0.32497680  0.72514035  0.18226380
   0.68603988  0.27572909  0.81341199
   0.32500029  0.27486689  0.18227793
   0.68599910  0.72428479  0.81346522
   0.31398062  0.27571527  0.81343585
   0.67503250  0.72511671  0.18228487
   0.67855809  0.18507856  0.27239823
   0.31287689  0.81569033  0.72477204
   0.76781591  0.18538351  0.18177806
   0.22359445  0.81515832  0.81509962
   0.32142976  0.81491753  0.27240576
   0.68713679  0.18433608  0.72477413
   0.22361109  0.18484412  0.81510501
   0.76783541  0.81456655  0.18176496
   0.32143383  0.18509006  0.27241887
   0.68707248  0.81566579  0.72479650
   0.23217652  0.81460904  0.18177020
   0.77640365  0.18485220  0.81512121
   0.31289563  0.18433855  0.72478258
   0.67861741  0.81488605  0.27243140
   0.23219526  0.18542022  0.18177919
   0.77637182  0.81515693  0.81512199
   0.73872828  0.15668400  0.24181543
   0.25322534  0.84500263  0.75583511
   0.26125987  0.84331214  0.24180741
   0.74677968  0.15501845  0.75585020
   0.25324616  0.15501652  0.75583656
   0.73877347  0.84327719  0.24180576
   0.26126288  0.15671107  0.24181502
   0.74673633  0.84497250  0.75584412
   0.64714286  0.24395242  0.24174297
   0.34225530  0.75492160  0.75397261
   0.73558818  0.24501739  0.15298066
   0.25453502  0.75490789  0.84296014
   0.35286467  0.75605162  0.24175337
   0.65775072  0.24509640  0.75397487
   0.26443383  0.24505343  0.15300539
   0.74543663  0.75491348  0.84299899
   0.34227249  0.24510079  0.75399566
   0.64717335  0.75602133  0.24179191
   0.26441140  0.75497043  0.15299314
   0.74545853  0.24510109  0.84297628
   0.35287714  0.24395169  0.24177694
   0.65769372  0.75491089  0.75402793
   0.25455012  0.24508288  0.84298061
   0.73559509  0.75493123  0.15299927
   0.64075685  0.33641146  0.15141340
   0.34631955  0.66339917  0.84625570
   0.35925422  0.66359428  0.15142164
   0.65367827  0.33660075  0.84626831
   0.35928716  0.33640293  0.15143131
   0.65366681  0.66339945  0.84632137
   0.64074801  0.66357338  0.15144692
   0.34632106  0.33659416  0.84630702
   0.64855162  0.15327833  0.33423331
   0.34493380  0.84824640  0.66419060
   0.83022511  0.15298684  0.15095049
   0.16317861  0.84655624  0.84933179
   0.65509306  0.15178012  0.66418572
   0.35140318  0.84672864  0.33424527
   0.16319105  0.15342845  0.84931577
   0.83022577  0.84696562  0.15091046
   0.35138419  0.15324868  0.33425753
   0.65497794  0.84820465  0.66421922
   0.16977547  0.84700578  0.15093018
   0.83682819  0.15345460  0.84935558
   0.34497505  0.15179664  0.66420903
   0.64867382  0.84673202  0.33426681
   0.16978633  0.15303593  0.15093421
   0.83679323  0.84657241  0.84933715
   0.58800148  0.37971555  0.17956592
   0.40844236  0.62860487  0.82850356
   0.41201028  0.62028444  0.17956679
   0.59154298  0.37137940  0.82852170
   0.41202962  0.37972132  0.17958341
   0.59148698  0.62866117  0.82866032
   0.58798738  0.62027131  0.17958940
   0.40850779  0.37133151  0.82866524
   0.66954138  0.09197541  0.36883114
   0.32260971  0.90705579  0.62632649
   0.86729756  0.17276700  0.09160777
   0.12782131  0.82285281  0.90835774
   0.67745603  0.09301415  0.62627837
   0.33035875  0.90799877  0.36886318
   0.12788929  0.17700999  0.90841820
   0.86734745  0.82709556  0.09163265
   0.33012180  0.09210371  0.36896012
   0.67710467  0.90715623  0.62645654
   0.13269893  0.82721516  0.09159492
   0.87217805  0.17716219  0.90838334
   0.32278138  0.09290057  0.62639977
   0.67000464  0.90782473  0.36901753
   0.13265847  0.17291971  0.09166208
   0.87211112  0.82297138  0.90842470
   0.86784286  0.09370737  0.17376496
   0.12755898  0.90873497  0.83292851
   0.13217662  0.90630018  0.17372852
   0.87243746  0.09126333  0.83297054
   0.12749596  0.09132821  0.83278068
   0.86779220  0.90631042  0.17364078
   0.13223042  0.09368348  0.17365987
   0.87248634  0.90866799  0.83279286
   0.59087620  0.17598336  0.37318236
   0.40684739  0.82863043  0.63013681
   0.65210725  0.36612489  0.08635180
   0.32415118  0.62711018  0.90540755
   0.59313410  0.17134581  0.63018074
   0.40911309  0.82406951  0.37316207
   0.34792573  0.36610623  0.08636837
   0.67592359  0.62705659  0.90541010
   0.40681792  0.17154127  0.63010886
   0.59077470  0.82433763  0.37305865
   0.34788859  0.63388742  0.08636196
   0.67585020  0.37290651  0.90541031
   0.40921303  0.17572260  0.37310940
   0.59318085  0.82838346  0.63007809
   0.65210259  0.63387244  0.08638292
   0.32405631  0.37292961  0.90539645
   0.57090394  0.43055869  0.13444007
   0.42181256  0.57607761  0.87315020
   0.42909414  0.56943769  0.13443733
   0.57816706  0.42391292  0.87316057
   0.42911245  0.43056782  0.13444955
   0.57815295  0.57612060  0.87330874
   0.57089087  0.56943592  0.13444996
   0.42182825  0.42387045  0.87332084
   0.62826693  0.07975384  0.42387041
   0.36694883  0.92047630  0.57395648
   0.92263896  0.12993200  0.08093387
   0.07544770  0.86707538  0.92511219
   0.63310095  0.07957821  0.57392824
   0.37164347  0.92024042  0.42388931
   0.07548528  0.13279249  0.92510143
   0.92266006  0.86995264  0.08091171
   0.37140861  0.07975333  0.42394878
   0.63276426  0.92046424  0.57405337
   0.07736774  0.87006422  0.08091712
   0.92454788  0.13293744  0.92514535
   0.36713045  0.07954769  0.57401492
   0.62868880  0.92022357  0.42397086
   0.07735031  0.13005251  0.08093311
   0.92451816  0.86719142  0.92510161
   0.92293872  0.08037433  0.13234202
   0.07534864  0.92073865  0.87808616
   0.07708235  0.91962580  0.13230648
   0.92464421  0.07926747  0.87813248
   0.07530185  0.07926497  0.87792761
   0.92290745  0.91960359  0.13222651
   0.07711520  0.08038971  0.13224408
   0.92468785  0.92072697  0.87793365
   0.57906570  0.13234310  0.42655078
   0.41968467  0.87146596  0.57633747
   0.61043230  0.42285007  0.07656138
   0.36934818  0.57524698  0.92120137
   0.58030492  0.12852432  0.57637108
   0.42090920  0.86771203  0.42652952
   0.38959208  0.42284190  0.07656333
   0.63071544  0.57522858  0.92126488
   0.41973063  0.12870469  0.57633599
   0.57911980  0.86798159  0.42646744
   0.38955073  0.57715156  0.07656186
   0.63064154  0.42475758  0.92121132
   0.42088443  0.13207828  0.42651258
   0.58024744  0.87121831  0.57631497
   0.61042604  0.57715132  0.07657483
   0.36925909  0.42476388  0.92125785
 
 position of ions in cartesian coordinates  (Angst):
   0.00036000  2.61368000  0.07928000
  19.08872000 16.41106000  0.07902000
   9.54401000  9.51250000 16.85411000
   6.93634000 19.02499000  9.69880000
  12.15177000  0.00026000  9.69898000
   7.19094000  9.51258000  0.01003000
  11.89742000  9.51229000  0.01015000
   0.00012000  0.00011000  2.68244000
  19.08848000 19.02495000 16.99404000
   9.54421000  2.58498000  9.76518000
   9.54405000 16.44031000  9.76441000
   9.54427000  9.51237000  2.65917000
  14.57071000  2.10774000  5.15512000
   4.39037000 16.97976000 14.27892000
   4.51720000 16.91690000  5.15489000
  14.69836000  2.04589000 14.27919000
   4.39073000  2.04606000 14.27861000
  14.57182000 16.91661000  5.15442000
   4.51751000  2.10820000  5.15490000
  14.69710000 16.97921000 14.27885000
  11.44104000  5.05404000  5.13347000
   7.41796000 13.91915000 14.20582000
  14.46931000  5.11433000  2.08011000
   4.44510000 13.92965000 17.30311000
   7.64748000 13.97105000  5.13400000
  11.67048000  5.10659000 14.20590000
   4.62028000  5.11512000  2.08035000
  14.64317000 13.92978000 17.30371000
   7.41846000  5.10658000 14.20673000
  11.44218000 13.97020000  5.13519000
   4.61977000 13.91046000  2.07990000
  14.64310000  5.09563000 17.30356000
   7.64776000  5.05391000  5.13458000
  11.66907000 13.91884000 14.20756000
   4.44502000  5.09544000 17.30334000
  14.46865000 13.90950000  2.08017000
  10.73878000  7.17331000  4.46081000
   8.47134000 12.16370000 15.28670000
   8.35006000 11.85135000  4.46089000
  10.61667000  6.86136000 15.28695000
   8.35026000  7.17396000  4.46131000
  10.61439000 12.16570000 15.29094000
  10.73858000 11.85116000  4.46134000
   8.47421000  6.85945000 15.29133000
  13.59070000  1.07028000  6.92525000
   5.28851000 17.88741000 12.34261000
  16.34519000  4.09916000  1.09244000
   2.62951000 14.76839000 18.26311000
  13.80201000  1.14001000 12.34077000
   5.49502000 17.95339000  6.92660000
   2.63227000  4.25277000 18.26624000
  16.34688000 14.92178000  1.09415000
   5.48784000  1.07637000  6.92979000
  13.79148000 17.89269000 12.34729000
   2.74351000 14.92514000  1.09224000
  16.45882000  4.25734000 18.26355000
   5.29361000  1.13482000 12.34493000
  13.60477000 17.94590000  6.93257000
   2.74176000  4.10344000  1.09468000
  16.45639000 14.77213000 18.26648000
  16.36549000  1.14229000  4.23334000
   2.62401000 17.97943000 15.38286000
   2.72381000 17.88281000  4.23242000
  16.46409000  1.04585000 15.38385000
   2.62152000  1.04935000 15.37780000
  16.36353000 17.88427000  4.22960000
   2.72568000  1.14052000  4.22983000
  16.46632000 17.97592000 15.37832000
  10.64724000  4.21690000  7.09870000
   8.44784000 14.95366000 12.49113000
  13.10975000  6.63134000  0.88772000
   5.29988000 12.09335000 18.21248000
  10.63957000  4.07029000 12.49271000
   8.44218000 14.81000000  7.09778000
   5.97986000  6.63085000  0.88781000
  13.79085000 12.09157000 18.21151000
   8.44513000  4.07693000 12.48939000
  10.63988000 14.81881000  7.09313000
   5.97882000 12.39375000  0.88796000
  13.78857000  6.93252000 18.21266000
   8.44721000  4.20841000  7.09511000
  10.64438000 14.94580000 12.48806000
  13.10966000 12.39311000  0.88831000
   5.29675000  6.93372000 18.21065000
  12.88543000  5.22917000  3.54436000
   5.99295000 13.77965000 15.81851000
   6.20335000 13.79572000  3.54461000
  13.09544000  5.24591000 15.81869000
   6.20380000  5.22933000  3.54486000
  13.09466000 13.77962000 15.81975000
   5.99330000  5.24569000 15.81909000
  12.88547000 13.79523000  3.54508000
  12.95275000  3.52111000  5.29750000
   5.97225000 15.51861000 14.09486000
  14.65659000  3.52687000  3.53521000
   4.26794000 15.50853000 15.85146000
   6.13562000 15.50375000  5.29762000
  13.11640000  3.50714000 14.09493000
   4.26826000  3.51689000 15.85153000
  14.65696000 15.49699000  3.53499000
   6.13570000  3.52137000  5.29784000
  13.11517000 15.51810000 14.09540000
   4.43191000 15.49786000  3.53500000
  14.82037000  3.51698000 15.85194000
   5.97261000  3.50723000 14.09503000
  12.95388000 15.50311000  5.29818000
   4.43227000  3.52763000  3.53514000
  14.81976000 15.50844000 15.85199000
  14.10133000  2.98089000  4.70276000
   4.83357000 16.07629000 14.69894000
   4.98706000 16.04395000  4.70256000
  14.25490000  2.94938000 14.69928000
   4.83397000  2.94940000 14.69893000
  14.10219000 16.04323000  4.70261000
   4.98712000  2.98146000  4.70267000
  14.25407000 16.07566000 14.69920000
  12.35308000  4.64117000  4.70134000
   6.53304000 14.36250000 14.66273000
  14.04141000  4.66139000  2.97518000
   4.85855000 14.36228000 16.39327000
   6.73568000 14.38382000  4.70152000
  12.55545000  4.66311000 14.66280000
   5.04767000  4.66213000  2.97558000
  14.22924000 14.36233000 16.39411000
   6.53337000  4.66323000 14.66315000
  12.35366000 14.38321000  4.70232000
   5.04724000 14.36323000  2.97537000
  14.22966000  4.66322000 16.39364000
   6.73592000  4.64119000  4.70195000
  12.55436000 14.36226000 14.66386000
   4.85884000  4.66293000 16.39364000
  14.04154000 14.36243000  2.97557000
  12.23120000  6.40016000  2.94469000
   6.61060000 12.62133000 16.45737000
   6.85767000 12.62480000  2.94482000
  12.47769000  6.40400000 16.45765000
   6.85830000  6.40003000  2.94499000
  12.47747000 12.62130000 16.45870000
  12.23103000 12.62437000  2.94536000
   6.61063000  6.40391000 16.45835000
  12.37995000  2.91614000  6.50001000
   6.58419000 16.13796000 12.91673000
  15.84791000  2.91051000  2.93571000
   3.11467000 16.10589000 16.51717000
  12.50474000  2.88775000 12.91665000
   6.70776000 16.10897000  6.50023000
   3.11491000  2.91923000 16.51682000
  15.84792000 16.11336000  2.93497000
   6.70740000  2.91561000  6.50043000
  12.50254000 16.13713000 12.91734000
   3.24076000 16.11420000  2.93524000
  15.97379000  2.91965000 16.51771000
   6.58498000  2.88810000 12.91705000
  12.38228000 16.10900000  6.50070000
   3.24097000  2.91152000  2.93528000
  15.97312000 16.10612000 16.51739000
  11.22416000  7.22403000  3.49217000
   7.79645000 11.95936000 16.11215000
   7.86471000 11.80084000  3.49217000
  11.29161000  7.06566000 16.11252000
   7.86508000  7.22416000  3.49248000
  11.29054000 11.96041000 16.11523000
  11.22389000 11.80057000  3.49264000
   7.79770000  7.06477000 16.11528000
  12.78061000  1.74987000  7.17284000
   6.15806000 17.25679000 12.18038000
  16.55559000  3.28680000  1.78167000
   2.43973000 15.65496000 17.66505000
  12.93163000  1.76972000 12.17946000
   6.30604000 17.27464000  7.17345000
   2.44103000  3.36789000 17.66619000
  16.55654000 15.73531000  1.78219000
   6.30152000  1.75235000  7.17529000
  12.92492000 17.25866000 12.18297000
   2.53303000 15.73767000  1.78133000
  16.64856000  3.37070000 17.66564000
   6.16134000  1.76760000 12.18176000
  12.78945000 17.27129000  7.17651000
   2.53226000  3.28979000  1.78260000
  16.64728000 15.65713000 17.66648000
  16.56598000  1.78273000  3.37939000
   2.43474000 17.28883000 16.19817000
   2.52304000 17.24228000  3.37860000
  16.65353000  1.73646000 16.19907000
   2.43354000  1.73778000 16.19525000
  16.56501000 17.24239000  3.37702000
   2.52407000  1.78236000  3.37722000
  16.65446000 17.28747000 16.19566000
  11.27899000  3.34812000  7.25745000
   7.76605000 15.76475000 12.25449000
  12.44788000  6.96543000  1.67943000
   6.18742000 11.93096000 17.60770000
  11.32203000  3.25998000 12.25534000
   7.80936000 15.67789000  7.25706000
   6.64144000  6.96511000  1.67970000
  12.90231000 11.92990000 17.60781000
   7.76549000  3.26372000 12.25391000
  11.27705000 15.68297000  7.25508000
   6.64073000 12.05961000  1.67959000
  12.90091000  7.09473000 17.60780000
   7.81127000  3.34318000  7.25600000
  11.32292000 15.76003000 12.25338000
  12.44779000 12.05929000  1.68005000
   6.18561000  7.09521000 17.60747000
  10.89780000  8.19130000  2.61460000
   8.05166000 10.96005000 16.98040000
   8.19083000 10.83347000  2.61453000
  11.03627000  8.06512000 16.98062000
   8.19118000  8.19149000  2.61476000
  11.03600000 10.96085000 16.98351000
  10.89755000 10.83342000  2.61480000
   8.05196000  8.06433000 16.98371000
  11.99272000  1.51738000  8.24319000
   7.00445000 17.51209000 11.16194000
  17.61199000  2.47186000  1.57410000
   1.43998000 16.49630000 17.99087000
  12.08496000  1.51409000 11.16139000
   7.09410000 17.50755000  8.24356000
   1.44070000  2.52667000 17.99062000
  17.61239000 16.55065000  1.57371000
   7.08962000  1.51740000  8.24467000
  12.07853000 17.51183000 11.16387000
   1.47683000 16.55287000  1.57367000
  17.64823000  2.52933000 17.99162000
   7.00792000  1.51354000 11.16303000
  12.00077000 17.50720000  8.24519000
   1.47650000  2.47425000  1.57394000
  17.64766000 16.49841000 17.99081000
  17.61770000  1.52905000  2.57384000
   1.43810000 17.51722000 17.07635000
   1.47137000 17.49579000  2.57305000
  17.65008000  1.50825000 17.07735000
   1.43721000  1.50830000 17.07322000
  17.61710000 17.49527000  2.57164000
   1.47200000  1.52944000  2.57179000
  17.65091000 17.51690000 17.07353000
  11.05353000  2.51789000  8.29531000
   8.01111000 16.57967000 11.20825000
  11.65236000  8.04462000  1.48903000
   7.05017000 10.94427000 17.91485000
  11.07715000  2.44529000 11.20889000
   8.03452000 16.50820000  8.29491000
   7.43680000  8.04449000  1.48903000
  12.03934000 10.94389000 17.91613000
   8.01199000  2.44874000 11.20818000
  11.05456000 16.51331000  8.29373000
   7.43601000 10.98021000  1.48901000
  12.03793000  8.08120000 17.91508000
   8.03405000  2.51287000  8.29454000
  11.07605000 16.57494000 11.20784000
  11.65224000 10.98018000  1.48930000
   7.04847000  8.08135000 17.91594000
 


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


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

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

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

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

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


 total amount of memory used by VASP on root node   149684. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      45191. kBytes
   fftplans  :      15529. kBytes
   grid      :      33841. kBytes
   one-center:        202. kBytes
   wavefun   :      24921. kBytes
 
     INWAV:  cpu time    3.2462: real time    3.2528
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 73
  (NGX  =288   NGY  =288   NGZ  =300)
  gives a total of 367993 points

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


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


 Maximum index for augmentation-charges          845 (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    0.0191: real time    0.0190


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


    POTLOK:  cpu time    0.4285: real time    0.4288
    SETDIJ:  cpu time    0.0188: real time    0.0189
    TRIAL :  cpu time    6.5566: real time    6.5760
    CORREC:  cpu time    2.3620: real time    2.3645
    CHARGE:  cpu time    0.6298: real time    0.6306
    --------------------------------------------
      LOOP:  cpu time   10.0066: real time   10.0298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1775088E+04  (-0.1896073E-08)
 number of electron     823.9999971 magnetization 
 augmentation part       29.6380284 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       463.50863613
  Ewald energy   TEWEN  =     46206.59558868
  -Hartree energ DENC   =    -75042.65932059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2328.63002388
  PAW double counting   =     76931.90300486   -76581.63197766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8667.17099371
  atomic energy  EATOM  =     32585.73689970
  ---------------------------------------------------
  free energy    TOTEN  =     -1775.08813872 eV

  energy without entropy =    -1775.08813872  energy(sigma->0) =    -1775.08813872


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




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


    POTLOK:  cpu time    0.4072: real time    0.4075
    SETDIJ:  cpu time    0.0205: real time    0.0205
    TRIAL :  cpu time    6.5149: real time    6.5260
    CORREC:  cpu time    2.3601: real time    2.3613
    CHARGE:  cpu time    0.6277: real time    0.6281
    --------------------------------------------
      LOOP:  cpu time    9.9318: real time    9.9451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1455192E-10  (-0.1175419E-08)
 number of electron     823.9999971 magnetization 
 augmentation part       29.6380275 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       463.50863613
  Ewald energy   TEWEN  =     46206.59558868
  -Hartree energ DENC   =    -75042.65823537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2328.62997998
  PAW double counting   =     76931.90261656   -76581.63144862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8667.17217578
  atomic energy  EATOM  =     32585.73689970
  ---------------------------------------------------
  free energy    TOTEN  =     -1775.08813872 eV

  energy without entropy =    -1775.08813872  energy(sigma->0) =    -1775.08813872


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


  average scaling for gradient   0.9878


 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.9791  0.5201  0.6991  0.7089
  (the norm of the test charge is              1.0000)
       1 -43.4997       2 -43.4993       3 -43.3755       4 -43.4951       5 -43.4968
       6 -43.4634       7 -43.4626       8 -43.6370       9 -43.3531      10 -43.5144
      11 -43.5150      12 -93.6428      13 -40.0748      14 -40.0558      15 -40.0748
      16 -40.0546      17 -40.0557      18 -40.0744      19 -40.0740      20 -40.0542
      21 -40.0541      22 -40.0627      23 -40.0454      24 -40.0721      25 -40.0557
      26 -40.0624      27 -40.0458      28 -40.0721      29 -40.0637      30 -40.0553
      31 -40.0447      32 -40.0722      33 -40.0544      34 -40.0621      35 -40.0721
      36 -40.0456      37 -40.6935      38 -40.7170      39 -40.6934      40 -40.7165
      41 -40.6931      42 -40.7157      43 -40.6932      44 -40.7159      45 -40.6944
      46 -40.6790      47 -40.6666      48 -40.6954      49 -40.6801      50 -40.6962
      51 -40.6951      52 -40.6679      53 -40.6978      54 -40.6782      55 -40.6666
      56 -40.6955      57 -40.6783      58 -40.6980      59 -40.6687      60 -40.6952
      61 -40.6861      62 -40.7144      63 -40.6863      64 -40.7147      65 -40.7155
      66 -40.6855      67 -40.6859      68 -40.7159      69 -40.6844      70 -40.6937
      71 -40.6145      72 -40.6961      73 -40.6945      74 -40.6856      75 -40.6130
      76 -40.6947      77 -40.6957      78 -40.6838      79 -40.6149      80 -40.6952
      81 -40.6834      82 -40.6961      83 -40.6138      84 -40.6948      85 -56.9418
      86 -56.8870      87 -56.9422      88 -56.8871      89 -56.9417      90 -56.8867
      91 -56.8870      92 -56.9416      93 -56.9118      94 -56.9182      95 -56.9404
      96 -56.8876      97 -56.9120      98 -56.9185      99 -56.8875     100 -56.9399
     101 -56.9115     102 -56.9182     103 -56.9405     104 -56.8877     105 -56.9182
     106 -56.9116     107 -56.9401     108 -56.8875     109 -56.4882     110 -56.4847
     111 -56.4884     112 -56.4849     113 -56.4846     114 -56.4878     115 -56.4881
     116 -56.4846     117 -56.4911     118 -56.4796     119 -56.5173     120 -56.4453
     121 -56.4915     122 -56.4801     123 -56.5169     124 -56.4450     125 -56.4796
     126 -56.4910     127 -56.5175     128 -56.4453     129 -56.4911     130 -56.4795
     131 -56.4452     132 -56.5168     133 -56.7433     134 -56.6620     135 -56.7436
     136 -56.6623     137 -56.7430     138 -56.6618     139 -56.7428     140 -56.6620
     141 -56.6691     142 -56.6758     143 -56.6984     144 -56.6542     145 -56.6764
     146 -56.6696     147 -56.6540     148 -56.6980     149 -56.6688     150 -56.6757
     151 -56.6983     152 -56.6540     153 -56.6759     154 -56.6692     155 -56.6986
     156 -56.6541     157 -57.3295     158 -57.2164     159 -57.3299     160 -57.2169
     161 -57.3294     162 -57.2164     163 -57.3291     164 -57.2163     165 -57.2198
     166 -57.2228     167 -57.2284     168 -57.2155     169 -57.2237     170 -57.2208
     171 -57.2154     172 -57.2283     173 -57.2202     174 -57.2222     175 -57.2285
     176 -57.2152     177 -57.2225     178 -57.2206     179 -57.2289     180 -57.2155
     181 -57.2363     182 -57.2073     183 -57.2361     184 -57.2070     185 -57.2075
     186 -57.2356     187 -57.2362     188 -57.2073     189 -57.2124     190 -57.2197
     191 -57.2380     192 -57.2186     193 -57.2204     194 -57.2129     195 -57.2373
     196 -57.2187     197 -57.2201     198 -57.2119     199 -57.2382     200 -57.2191
     201 -57.2114     202 -57.2197     203 -57.2371     204 -57.2184     205 -72.5614
     206 -71.9105     207 -72.5614     208 -71.9104     209 -72.5610     210 -71.9102
     211 -72.5606     212 -71.9103     213 -71.9185     214 -71.9089     215 -71.9237
     216 -71.9101     217 -71.9095     218 -71.9190     219 -71.9102     220 -71.9235
     221 -71.9185     222 -71.9092     223 -71.9241     224 -71.9097     225 -71.9089
     226 -71.9187     227 -71.9241     228 -71.9100     229 -71.9353     230 -71.9010
     231 -71.9357     232 -71.9009     233 -71.9010     234 -71.9352     235 -71.9356
     236 -71.9010     237 -71.9071     238 -71.9250     239 -72.0243     240 -71.9115
     241 -71.9258     242 -71.9080     243 -72.0235     244 -71.9110     245 -71.9253
     246 -71.9079     247 -72.0243     248 -71.9113     249 -71.9074     250 -71.9253
     251 -72.0234     252 -71.9111
 
 
 
 E-fermi :  -2.8335     XC(G=0):  -3.7950     alpha+bet : -2.8666


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8958      2.00000
      2     -23.8062      2.00000
      3     -23.7366      2.00000
      4     -23.6873      2.00000
      5     -23.6048      2.00000
      6     -23.5938      2.00000
      7     -23.5710      2.00000
      8     -23.5680      2.00000
      9     -23.5621      2.00000
     10     -23.5378      2.00000
     11     -23.5368      2.00000
     12     -23.5340      2.00000
     13     -23.5062      2.00000
     14     -23.5044      2.00000
     15     -23.4962      2.00000
     16     -23.4856      2.00000
     17     -23.4704      2.00000
     18     -23.4684      2.00000
     19     -23.4615      2.00000
     20     -23.4455      2.00000
     21     -23.4449      2.00000
     22     -23.4440      2.00000
     23     -23.4223      2.00000
     24     -23.4204      2.00000
     25     -19.3773      2.00000
     26     -19.3741      2.00000
     27     -19.3739      2.00000
     28     -19.3711      2.00000
     29     -19.3619      2.00000
     30     -19.3581      2.00000
     31     -19.3577      2.00000
     32     -19.3550      2.00000
     33     -18.0058      2.00000
     34     -17.8671      2.00000
     35     -17.8577      2.00000
     36     -17.8301      2.00000
     37     -17.8241      2.00000
     38     -17.8230      2.00000
     39     -17.8008      2.00000
     40     -17.8003      2.00000
     41     -17.7967      2.00000
     42     -17.7957      2.00000
     43     -17.7927      2.00000
     44     -17.7913      2.00000
     45     -17.7828      2.00000
     46     -17.7737      2.00000
     47     -17.7729      2.00000
     48     -17.7643      2.00000
     49     -17.7629      2.00000
     50     -17.7538      2.00000
     51     -17.7505      2.00000
     52     -17.7408      2.00000
     53     -17.7398      2.00000
     54     -17.7350      2.00000
     55     -17.7296      2.00000
     56     -17.7272      2.00000
     57     -17.7021      2.00000
     58     -17.6872      2.00000
     59     -17.6850      2.00000
     60     -17.6783      2.00000
     61     -17.6760      2.00000
     62     -17.6720      2.00000
     63     -17.6280      2.00000
     64     -17.6221      2.00000
     65     -17.6213      2.00000
     66     -17.6208      2.00000
     67     -17.5981      2.00000
     68     -17.5610      2.00000
     69     -17.5533      2.00000
     70     -17.5468      2.00000
     71     -17.5153      2.00000
     72     -17.5073      2.00000
     73     -16.8253      2.00000
     74     -16.7546      2.00000
     75     -16.7483      2.00000
     76     -16.7456      2.00000
     77     -16.6924      2.00000
     78     -16.6885      2.00000
     79     -16.6852      2.00000
     80     -16.6351      2.00000
     81     -15.8758      2.00000
     82     -15.8244      2.00000
     83     -15.8113      2.00000
     84     -15.8054      2.00000
     85     -15.7912      2.00000
     86     -15.7833      2.00000
     87     -15.7713      2.00000
     88     -15.7600      2.00000
     89     -15.7445      2.00000
     90     -15.7445      2.00000
     91     -15.7418      2.00000
     92     -15.7314      2.00000
     93     -15.7119      2.00000
     94     -15.7004      2.00000
     95     -15.6968      2.00000
     96     -15.6855      2.00000
     97     -13.5829      2.00000
     98     -13.5514      2.00000
     99     -13.5425      2.00000
    100     -13.5386      2.00000
    101     -13.5144      2.00000
    102     -13.4977      2.00000
    103     -13.4931      2.00000
    104     -13.4789      2.00000
    105     -13.4766      2.00000
    106     -13.4708      2.00000
    107     -13.4691      2.00000
    108     -13.4379      2.00000
    109     -13.4365      2.00000
    110     -13.4223      2.00000
    111     -13.4179      2.00000
    112     -13.3964      2.00000
    113     -12.9817      2.00000
    114     -12.8811      2.00000
    115     -12.8742      2.00000
    116     -12.8737      2.00000
    117     -12.7669      2.00000
    118     -12.7636      2.00000
    119     -12.7552      2.00000
    120     -12.6432      2.00000
    121     -12.3624      2.00000
    122     -12.3104      2.00000
    123     -12.2510      2.00000
    124     -12.2338      2.00000
    125     -12.2200      2.00000
    126     -12.2172      2.00000
    127     -12.1614      2.00000
    128     -12.1368      2.00000
    129     -12.1335      2.00000
    130     -12.1330      2.00000
    131     -12.1153      2.00000
    132     -12.1053      2.00000
    133     -12.1028      2.00000
    134     -12.0974      2.00000
    135     -12.0847      2.00000
    136     -12.0221      2.00000
    137     -12.0127      2.00000
    138     -12.0064      2.00000
    139     -11.9919      2.00000
    140     -11.9805      2.00000
    141     -11.9759      2.00000
    142     -11.9508      2.00000
    143     -11.9104      2.00000
    144     -11.8977      2.00000
    145     -11.7833      2.00000
    146     -11.7183      2.00000
    147     -11.6817      2.00000
    148     -11.5848      2.00000
    149     -11.5643      2.00000
    150     -11.5638      2.00000
    151     -11.5604      2.00000
    152     -11.5535      2.00000
    153     -11.5526      2.00000
    154     -11.4802      2.00000
    155     -11.4650      2.00000
    156     -11.4572      2.00000
    157     -11.4548      2.00000
    158     -11.4364      2.00000
    159     -11.4306      2.00000
    160     -11.4087      2.00000
    161     -11.4059      2.00000
    162     -11.3962      2.00000
    163     -11.3172      2.00000
    164     -11.2954      2.00000
    165     -11.2301      2.00000
    166     -11.2242      2.00000
    167     -11.2167      2.00000
    168     -11.0904      2.00000
    169     -10.6728      2.00000
    170     -10.5588      2.00000
    171     -10.4747      2.00000
    172     -10.4611      2.00000
    173     -10.4168      2.00000
    174     -10.3082      2.00000
    175     -10.2841      2.00000
    176     -10.2757      2.00000
    177     -10.2188      2.00000
    178     -10.1984      2.00000
    179     -10.1882      2.00000
    180     -10.1361      2.00000
    181     -10.1055      2.00000
    182     -10.0809      2.00000
    183      -9.9735      2.00000
    184      -9.9243      2.00000
    185      -9.8158      2.00000
    186      -9.7266      2.00000
    187      -9.7261      2.00000
    188      -9.7193      2.00000
    189      -9.6546      2.00000
    190      -9.6505      2.00000
    191      -9.6475      2.00000
    192      -9.5877      2.00000
    193      -9.1963      2.00000
    194      -9.1492      2.00000
    195      -9.0840      2.00000
    196      -9.0830      2.00000
    197      -9.0781      2.00000
    198      -9.0724      2.00000
    199      -9.0241      2.00000
    200      -9.0190      2.00000
    201      -9.0174      2.00000
    202      -8.9951      2.00000
    203      -8.9929      2.00000
    204      -8.9849      2.00000
    205      -8.9526      2.00000
    206      -8.9501      2.00000
    207      -8.9403      2.00000
    208      -8.8885      2.00000
    209      -8.8817      2.00000
    210      -8.7897      2.00000
    211      -8.7558      2.00000
    212      -8.7420      2.00000
    213      -8.7329      2.00000
    214      -8.6676      2.00000
    215      -8.6411      2.00000
    216      -8.6322      2.00000
    217      -8.6286      2.00000
    218      -8.6126      2.00000
    219      -8.5863      2.00000
    220      -8.4953      2.00000
    221      -8.4831      2.00000
    222      -8.4649      2.00000
    223      -8.4544      2.00000
    224      -8.3964      2.00000
    225      -8.3509      2.00000
    226      -8.3405      2.00000
    227      -8.3398      2.00000
    228      -8.3194      2.00000
    229      -8.2998      2.00000
    230      -8.2914      2.00000
    231      -8.2682      2.00000
    232      -8.1806      2.00000
    233      -8.1719      2.00000
    234      -8.1442      2.00000
    235      -8.1321      2.00000
    236      -8.1051      2.00000
    237      -8.0898      2.00000
    238      -8.0670      2.00000
    239      -8.0661      2.00000
    240      -8.0486      2.00000
    241      -8.0432      2.00000
    242      -8.0428      2.00000
    243      -8.0380      2.00000
    244      -8.0014      2.00000
    245      -7.9962      2.00000
    246      -7.9753      2.00000
    247      -7.9722      2.00000
    248      -7.9625      2.00000
    249      -7.9622      2.00000
    250      -7.9548      2.00000
    251      -7.9536      2.00000
    252      -7.9408      2.00000
    253      -7.9114      2.00000
    254      -7.9098      2.00000
    255      -7.7949      2.00000
    256      -7.7823      2.00000
    257      -7.7707      2.00000
    258      -7.7633      2.00000
    259      -7.7403      2.00000
    260      -7.7358      2.00000
    261      -7.6920      2.00000
    262      -7.6221      2.00000
    263      -7.6144      2.00000
    264      -7.6117      2.00000
    265      -7.6032      2.00000
    266      -7.6019      2.00000
    267      -7.5842      2.00000
    268      -7.5402      2.00000
    269      -7.5067      2.00000
    270      -7.4447      2.00000
    271      -7.4436      2.00000
    272      -7.4299      2.00000
    273      -7.3754      2.00000
    274      -7.3427      2.00000
    275      -7.2958      2.00000
    276      -7.2932      2.00000
    277      -7.2821      2.00000
    278      -7.2724      2.00000
    279      -7.2200      2.00000
    280      -7.2066      2.00000
    281      -7.2015      2.00000
    282      -7.1834      2.00000
    283      -7.1677      2.00000
    284      -7.1655      2.00000
    285      -7.1485      2.00000
    286      -7.1301      2.00000
    287      -7.1050      2.00000
    288      -7.0887      2.00000
    289      -7.0623      2.00000
    290      -6.9716      2.00000
    291      -6.8834      2.00000
    292      -6.8193      2.00000
    293      -6.8158      2.00000
    294      -6.7918      2.00000
    295      -6.7796      2.00000
    296      -6.7510      2.00000
    297      -6.7490      2.00000
    298      -6.6875      2.00000
    299      -6.6852      2.00000
    300      -6.6646      2.00000
    301      -6.5882      2.00000
    302      -6.4752      2.00000
    303      -6.4744      2.00000
    304      -6.4712      2.00000
    305      -6.4359      2.00000
    306      -6.4329      2.00000
    307      -6.2982      2.00000
    308      -6.2446      2.00000
    309      -6.2145      2.00000
    310      -6.2102      2.00000
    311      -6.1515      2.00000
    312      -6.1266      2.00000
    313      -6.1252      2.00000
    314      -6.0780      2.00000
    315      -6.0637      2.00000
    316      -6.0244      2.00000
    317      -5.9849      2.00000
    318      -5.9467      2.00000
    319      -5.9320      2.00000
    320      -5.9288      2.00000
    321      -5.9018      2.00000
    322      -5.8792      2.00000
    323      -5.8736      2.00000
    324      -5.8600      2.00000
    325      -5.8032      2.00000
    326      -5.7766      2.00000
    327      -5.7477      2.00000
    328      -5.7248      2.00000
    329      -5.6741      2.00000
    330      -5.6465      2.00000
    331      -5.6288      2.00000
    332      -5.5863      2.00000
    333      -5.5788      2.00000
    334      -5.5674      2.00000
    335      -5.5065      2.00000
    336      -5.5032      2.00000
    337      -5.4636      2.00000
    338      -5.4622      2.00000
    339      -5.4363      2.00000
    340      -5.4100      2.00000
    341      -5.3910      2.00000
    342      -5.3490      2.00000
    343      -5.3336      2.00000
    344      -5.3295      2.00000
    345      -5.3173      2.00000
    346      -5.3125      2.00000
    347      -5.3105      2.00000
    348      -5.2585      2.00000
    349      -5.2567      2.00000
    350      -5.2293      2.00000
    351      -5.2285      2.00000
    352      -5.2031      2.00000
    353      -5.0643      2.00000
    354      -5.0372      2.00000
    355      -5.0304      2.00000
    356      -4.9997      2.00000
    357      -4.9485      2.00000
    358      -4.9449      2.00000
    359      -4.8177      2.00000
    360      -4.7777      2.00000
    361      -4.7372      2.00000
    362      -4.6533      2.00000
    363      -4.6491      2.00000
    364      -4.4948      2.00000
    365      -4.3701      2.00000
    366      -4.3440      2.00000
    367      -4.3300      2.00000
    368      -4.3225      2.00000
    369      -4.3210      2.00000
    370      -4.3169      2.00000
    371      -4.3060      2.00000
    372      -4.2977      2.00000
    373      -4.1591      2.00000
    374      -4.1038      2.00000
    375      -4.0998      2.00000
    376      -4.0979      2.00000
    377      -4.0939      2.00000
    378      -4.0930      2.00000
    379      -4.0880      2.00000
    380      -4.0430      2.00000
    381      -4.0089      2.00000
    382      -3.9939      2.00000
    383      -3.8811      2.00000
    384      -3.8594      2.00000
    385      -3.8558      2.00000
    386      -3.8486      2.00000
    387      -3.8393      2.00000
    388      -3.8109      2.00000
    389      -3.6718      2.00000
    390      -3.6608      2.00000
    391      -3.6328      2.00000
    392      -3.5544      2.00000
    393      -3.5135      2.00000
    394      -3.4457      2.00000
    395      -3.3673      2.00000
    396      -3.1922      2.00000
    397      -3.1592      2.00000
    398      -3.1268      2.00000
    399      -3.0915      2.00000
    400      -3.0779      2.00000
    401      -3.0472      2.00000
    402      -3.0336      2.00000
    403      -3.0066      2.00000
    404      -2.9956      2.00000
    405      -2.9917      2.00000
    406      -2.9914      2.00000
    407      -2.9874      2.00000
    408      -2.9557      2.00000
    409      -2.9397      2.00000
    410      -2.9376      2.00000
    411      -2.8944      2.00000
    412      -2.8826      2.00000
    413      -0.8005      0.00000
    414      -0.2138      0.00000
    415      -0.1822      0.00000
    416       0.0297      0.00000
    417       0.2908      0.00000
    418       0.3053      0.00000
    419       0.3208      0.00000
    420       0.3243      0.00000
    421       0.3505      0.00000
    422       0.4302      0.00000
    423       0.4445      0.00000
    424       0.4465      0.00000
    425       0.4517      0.00000
    426       0.4535      0.00000
    427       0.4726      0.00000
    428       0.5152      0.00000
    429       0.5464      0.00000
    430       0.5558      0.00000
    431       0.5735      0.00000
    432       0.6145      0.00000
    433       0.6275      0.00000
    434       0.7456      0.00000
    435       0.7678      0.00000
    436       0.7862      0.00000
    437       0.8514      0.00000
    438       0.8514      0.00000
    439       0.8655      0.00000
    440       0.8713      0.00000
    441       0.9632      0.00000
    442       0.9733      0.00000
    443       0.9951      0.00000
    444       1.0361      0.00000
    445       1.1113      0.00000
    446       1.1304      0.00000
    447       1.1388      0.00000
    448       1.1816      0.00000
    449       1.1998      0.00000
    450       1.2187      0.00000
    451       1.2274      0.00000
    452       1.2372      0.00000
    453       1.3574      0.00000
    454       1.3986      0.00000
    455       1.4161      0.00000
    456       1.4232      0.00000
    457       1.4421      0.00000
    458       1.4608      0.00000
    459       1.4964      0.00000
    460       1.4985      0.00000
    461       1.5150      0.00000
    462       1.5406      0.00000
    463       1.5521      0.00000
    464       1.5620      0.00000
    465       1.5798      0.00000
    466       1.6223      0.00000
    467       1.6224      0.00000
    468       1.6235      0.00000
    469       1.6267      0.00000
    470       1.6450      0.00000
    471       1.6591      0.00000
    472       1.6906      0.00000
    473       1.7910      0.00000
    474       1.8101      0.00000
    475       1.8355      0.00000
    476       1.8403      0.00000
    477       1.8554      0.00000
    478       1.8743      0.00000
    479       1.8987      0.00000
    480       1.9382      0.00000
    481       1.9404      0.00000
    482       1.9486      0.00000
    483       1.9620      0.00000
    484       1.9675      0.00000
    485       1.9911      0.00000
    486       2.0106      0.00000
    487       2.0935      0.00000
    488       2.1698      0.00000
    489       2.1909      0.00000
    490       2.1972      0.00000
    491       2.2121      0.00000
    492       2.3269      0.00000
    493       2.4165      0.00000
    494       2.4209      0.00000
    495       2.4361      0.00000
    496       2.4380      0.00000
    497       2.5037      0.00000
    498       2.5346      0.00000
    499       2.5372      0.00000
    500       2.5575      0.00000
    501       2.5822      0.00000
    502       2.7527      0.00000
    503       2.7609      0.00000
    504       2.7623      0.00000
    505       2.7919      0.00000
    506       2.8002      0.00000
    507       2.8585      0.00000
    508       2.8632      0.00000
    509       2.8881      0.00000
    510       2.9151      0.00000
    511       2.9177      0.00000
    512       2.9827      0.00000
    513       3.0409      0.00000
    514       3.0482      0.00000
    515       3.0574      0.00000
    516       3.0701      0.00000
    517       3.0973      0.00000
    518       3.1154      0.00000
    519       3.1862      0.00000
    520       3.1975      0.00000
    521       3.2159      0.00000
    522       3.2377      0.00000
    523       3.2688      0.00000
    524       3.2722      0.00000
    525       3.3191      0.00000
    526       3.3477      0.00000
    527       3.3570      0.00000
    528       3.3854      0.00000
    529       3.3889      0.00000
    530       3.3985      0.00000
    531       3.4002      0.00000
    532       3.4304      0.00000
    533       3.4314      0.00000
    534       3.4545      0.00000
    535       3.4551      0.00000
    536       3.4893      0.00000
    537       3.4921      0.00000
    538       3.5004      0.00000
    539       3.5011      0.00000
    540       3.5083      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
 
 pseudopotential strength for first ion, spin component:           1
  3.024   9.771   0.001   0.000   0.000   0.004   0.000   0.000
  9.771  31.346   0.006   0.000   0.000   0.014   0.001   0.000
  0.001   0.006   6.832   0.000   0.000  10.333   0.001   0.000
  0.000   0.000   0.000   6.813  -0.000   0.001  10.295  -0.000
  0.000   0.000   0.000  -0.000   6.814   0.000  -0.000  10.297
  0.004   0.014  10.333   0.001   0.000  14.657   0.002   0.000
  0.000   0.001   0.001  10.295  -0.000   0.002  14.593  -0.000
  0.000   0.000   0.000  -0.000  10.297   0.000  -0.000  14.596
  0.000   0.000   0.000  -0.000   0.006   0.000  -0.000   0.007
  0.001   0.001   0.000   0.004  -0.000   0.000   0.005  -0.000
 -0.006  -0.017  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.010  -0.027  -0.003   0.000   0.000  -0.004   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.043  -0.040  -0.025  -0.001   0.000   0.003   0.000   0.000  -0.000  -0.004   0.059   0.000   0.086
 -0.040   0.002   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.003
 -0.025   0.001   0.012  -0.004  -0.000  -0.001   0.000   0.000  -0.000   0.001   0.004   0.000  -0.004
 -0.001   0.000  -0.004   0.151   0.000   0.000  -0.015  -0.000   0.000  -0.006  -0.002   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.146   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   0.003  -0.000  -0.000  -0.002  -0.000
 -0.004   0.000   0.001  -0.006   0.000  -0.000   0.001  -0.000  -0.000   0.004  -0.000  -0.000  -0.000
  0.059  -0.002   0.004  -0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.010   0.000   0.002
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002  -0.000   0.000   0.073   0.000
  0.086  -0.003  -0.004   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.002   0.000   0.009


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.158   0.156   0.054   0.368
  2        0.158   0.156   0.054   0.368
  3        0.163   0.166   0.059   0.388
  4        0.157   0.156   0.054   0.367
  5        0.157   0.156   0.054   0.367
  6        0.156   0.156   0.054   0.367
  7        0.156   0.156   0.054   0.367
  8        0.154   0.149   0.051   0.354
  9        0.162   0.165   0.058   0.385
 10        0.157   0.155   0.054   0.366
 11        0.157   0.155   0.054   0.366
 12        0.504   0.609   8.385   9.498
 13        0.652   0.046   0.000   0.698
 14        0.650   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.697
 16        0.650   0.045   0.000   0.696
 17        0.650   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        0.650   0.045   0.000   0.696
 21        0.651   0.045   0.000   0.696
 22        0.651   0.045   0.000   0.697
 23        0.650   0.045   0.000   0.695
 24        0.653   0.046   0.000   0.699
 25        0.651   0.045   0.000   0.696
 26        0.651   0.045   0.000   0.696
 27        0.650   0.045   0.000   0.695
 28        0.653   0.046   0.000   0.699
 29        0.651   0.045   0.000   0.697
 30        0.651   0.045   0.000   0.696
 31        0.650   0.045   0.000   0.695
 32        0.653   0.046   0.000   0.699
 33        0.651   0.045   0.000   0.696
 34        0.651   0.045   0.000   0.696
 35        0.653   0.046   0.000   0.699
 36        0.650   0.045   0.000   0.695
 37        0.646   0.047   0.000   0.693
 38        0.648   0.047   0.000   0.695
 39        0.645   0.047   0.000   0.693
 40        0.648   0.047   0.000   0.695
 41        0.645   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        0.648   0.047   0.000   0.695
 46        0.647   0.047   0.000   0.694
 47        0.647   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.694
 49        0.647   0.047   0.000   0.694
 50        0.648   0.047   0.000   0.695
 51        0.648   0.047   0.000   0.694
 52        0.647   0.047   0.000   0.694
 53        0.648   0.047   0.000   0.695
 54        0.647   0.047   0.000   0.694
 55        0.647   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.694
 57        0.647   0.047   0.000   0.694
 58        0.648   0.047   0.000   0.695
 59        0.647   0.047   0.000   0.694
 60        0.648   0.047   0.000   0.694
 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   0.693
 76        0.647   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.646   0.048   0.000   0.694
 80        0.647   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.695
 82        0.648   0.047   0.000   0.695
 83        0.646   0.048   0.000   0.694
 84        0.647   0.047   0.000   0.694
 85        0.858   1.763   0.000   2.621
 86        0.861   1.775   0.000   2.636
 87        0.858   1.763   0.000   2.621
 88        0.861   1.775   0.000   2.636
 89        0.858   1.763   0.000   2.621
 90        0.861   1.775   0.000   2.636
 91        0.861   1.775   0.000   2.636
 92        0.858   1.763   0.000   2.621
 93        0.860   1.771   0.000   2.631
 94        0.859   1.766   0.000   2.625
 95        0.858   1.763   0.000   2.621
 96        0.861   1.774   0.000   2.636
 97        0.860   1.770   0.000   2.631
 98        0.859   1.766   0.000   2.625
 99        0.861   1.774   0.000   2.636
100        0.858   1.763   0.000   2.621
101        0.860   1.771   0.000   2.631
102        0.859   1.766   0.000   2.625
103        0.858   1.763   0.000   2.621
104        0.861   1.774   0.000   2.636
105        0.859   1.766   0.000   2.625
106        0.860   1.771   0.000   2.631
107        0.858   1.763   0.000   2.621
108        0.861   1.774   0.000   2.636
109        0.865   1.779   0.000   2.645
110        0.864   1.777   0.000   2.641
111        0.865   1.779   0.000   2.645
112        0.864   1.777   0.000   2.641
113        0.864   1.777   0.000   2.641
114        0.865   1.779   0.000   2.645
115        0.865   1.779   0.000   2.645
116        0.864   1.777   0.000   2.641
117        0.865   1.778   0.000   2.643
118        0.864   1.778   0.000   2.642
119        0.862   1.771   0.000   2.634
120        0.867   1.786   0.000   2.653
121        0.865   1.778   0.000   2.643
122        0.864   1.778   0.000   2.642
123        0.863   1.772   0.000   2.634
124        0.867   1.786   0.000   2.653
125        0.864   1.778   0.000   2.642
126        0.865   1.778   0.000   2.643
127        0.862   1.771   0.000   2.634
128        0.867   1.786   0.000   2.653
129        0.865   1.778   0.000   2.643
130        0.864   1.778   0.000   2.642
131        0.867   1.786   0.000   2.653
132        0.863   1.771   0.000   2.634
133        0.858   1.790   0.000   2.648
134        0.861   1.800   0.000   2.662
135        0.858   1.790   0.000   2.648
136        0.861   1.800   0.000   2.662
137        0.858   1.790   0.000   2.648
138        0.861   1.800   0.000   2.662
139        0.858   1.790   0.000   2.648
140        0.861   1.800   0.000   2.662
141        0.860   1.798   0.000   2.658
142        0.860   1.795   0.000   2.655
143        0.858   1.791   0.000   2.649
144        0.862   1.801   0.000   2.663
145        0.860   1.795   0.000   2.655
146        0.860   1.798   0.000   2.658
147        0.862   1.801   0.000   2.663
148        0.858   1.791   0.000   2.649
149        0.860   1.798   0.000   2.658
150        0.860   1.795   0.000   2.655
151        0.858   1.791   0.000   2.649
152        0.861   1.801   0.000   2.663
153        0.860   1.795   0.000   2.655
154        0.860   1.798   0.000   2.658
155        0.858   1.791   0.000   2.649
156        0.862   1.801   0.000   2.663
157        0.865   1.770   0.000   2.634
158        0.868   1.775   0.000   2.643
159        0.865   1.770   0.000   2.634
160        0.867   1.775   0.000   2.643
161        0.865   1.770   0.000   2.634
162        0.867   1.775   0.000   2.643
163        0.865   1.770   0.000   2.634
164        0.867   1.775   0.000   2.643
165        0.867   1.771   0.000   2.638
166        0.867   1.771   0.000   2.637
167        0.867   1.770   0.000   2.636
168        0.867   1.773   0.000   2.640
169        0.867   1.771   0.000   2.637
170        0.867   1.771   0.000   2.638
171        0.867   1.773   0.000   2.640
172        0.867   1.770   0.000   2.636
173        0.867   1.772   0.000   2.639
174        0.867   1.771   0.000   2.637
175        0.867   1.770   0.000   2.636
176        0.867   1.773   0.000   2.640
177        0.867   1.771   0.000   2.637
178        0.867   1.772   0.000   2.639
179        0.867   1.770   0.000   2.636
180        0.867   1.773   0.000   2.640
181        0.866   1.768   0.000   2.635
182        0.868   1.776   0.000   2.644
183        0.867   1.768   0.000   2.635
184        0.868   1.776   0.000   2.644
185        0.868   1.776   0.000   2.644
186        0.866   1.768   0.000   2.635
187        0.866   1.768   0.000   2.635
188        0.868   1.776   0.000   2.644
189        0.867   1.773   0.000   2.640
190        0.867   1.772   0.000   2.639
191        0.866   1.770   0.000   2.636
192        0.867   1.773   0.000   2.640
193        0.867   1.772   0.000   2.639
194        0.867   1.773   0.000   2.640
195        0.866   1.770   0.000   2.636
196        0.867   1.773   0.000   2.640
197        0.867   1.772   0.000   2.639
198        0.867   1.773   0.000   2.640
199        0.866   1.770   0.000   2.636
200        0.867   1.773   0.000   2.640
201        0.867   1.773   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.866   1.770   0.000   2.636
204        0.867   1.773   0.000   2.640
205        1.233   2.624   0.000   3.857
206        1.244   2.626   0.000   3.870
207        1.233   2.624   0.000   3.857
208        1.244   2.626   0.000   3.870
209        1.233   2.624   0.000   3.857
210        1.244   2.626   0.000   3.870
211        1.233   2.624   0.000   3.857
212        1.244   2.626   0.000   3.870
213        1.243   2.617   0.000   3.860
214        1.244   2.618   0.000   3.862
215        1.243   2.616   0.000   3.859
216        1.244   2.621   0.000   3.865
217        1.244   2.618   0.000   3.862
218        1.243   2.617   0.000   3.860
219        1.244   2.621   0.000   3.865
220        1.243   2.616   0.000   3.859
221        1.243   2.618   0.000   3.861
222        1.244   2.618   0.000   3.862
223        1.243   2.616   0.000   3.859
224        1.244   2.621   0.000   3.865
225        1.244   2.618   0.000   3.862
226        1.243   2.617   0.000   3.861
227        1.243   2.616   0.000   3.859
228        1.244   2.621   0.000   3.865
229        1.243   2.614   0.000   3.857
230        1.244   2.625   0.000   3.869
231        1.243   2.614   0.000   3.857
232        1.244   2.625   0.000   3.869
233        1.244   2.625   0.000   3.869
234        1.243   2.614   0.000   3.857
235        1.243   2.614   0.000   3.857
236        1.244   2.625   0.000   3.869
237        1.244   2.618   0.000   3.862
238        1.243   2.618   0.000   3.861
239        1.244   2.622   0.000   3.866
240        1.245   2.621   0.000   3.866
241        1.243   2.618   0.000   3.861
242        1.244   2.618   0.000   3.862
243        1.244   2.622   0.000   3.866
244        1.245   2.621   0.000   3.866
245        1.243   2.618   0.000   3.861
246        1.244   2.618   0.000   3.862
247        1.244   2.622   0.000   3.866
248        1.245   2.621   0.000   3.866
249        1.244   2.618   0.000   3.862
250        1.243   2.618   0.000   3.861
251        1.244   2.622   0.000   3.866
252        1.245   2.621   0.000   3.866
------------------------------------------------
tot      212.236 344.715   8.986 565.937
 
    FORLOC:  cpu time    0.2883: real time    0.2883
    FORNL :  cpu time    8.0271: real time    8.0337
    STRESS:  cpu time   10.3052: real time   10.3188
    FORCOR:  cpu time    0.5790: real time    0.5792
    OFIELD:  cpu time    0.0010: real time    0.0010

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

         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)  -15.09858

 E6    (eV) :   -10.5141
 E8    (eV) :    -4.5844
 % E8        : 30.36
    FORVDW:  cpu time    2.9626: real time    2.9637

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   463.50864   463.50864   463.50864
  Ewald   13530.58178 17297.42413 15378.31629     1.77614     1.88023     0.00678
  Hartree 23386.43450 26982.00183 24674.22140     1.25300     0.60527    -0.20536
  E(xc)   -3173.07180 -3172.11717 -3170.61282     0.00200     0.00693     0.00151
  Local  -46364.26477-53695.65204-49443.61572    -2.95268    -2.31795     0.22465
  n-local -1174.60031 -1172.48948 -1174.18497     0.00098    -0.00217     0.00481
  augment   180.47562   179.83812   200.47475    -0.00416    -0.00172    -0.00107
  Kinetic 13156.86257 13123.06542 13077.06394    -0.02951    -0.17189    -0.06280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.13223    -5.87445    -5.84799     0.00052     0.00080     0.00004
  -------------------------------------------------------------------------------------
  Total      -0.20599    -0.29500    -0.67648     0.04630    -0.00049    -0.03143
  in kB      -0.04673    -0.06692    -0.15346     0.01050    -0.00011    -0.00713
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7062.44
      direct lattice vectors                 reciprocal lattice vectors
    19.088733774 -0.000115116  0.000171758     0.052386922  0.000000010  0.000000634
    -0.000003686 19.024861116  0.000055313     0.000000317  0.052562802 -0.000000935
    -0.000235471  0.000345941 19.447164602    -0.000000463 -0.000000150  0.051421378

  length of vectors
    19.088733775 19.024861116 19.447164607     0.052386922  0.052562802  0.051421378


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.177E-01 -.738E+02 -.476E+01   0.162E-01 0.732E+02 0.473E+01   -.105E-03 0.893E+00 0.385E-01
   0.301E-02 0.738E+02 -.476E+01   -.298E-02 -.732E+02 0.473E+01   -.222E-03 -.893E+00 0.414E-01
   0.389E-02 -.466E-02 0.864E+02   -.387E-02 0.437E-02 -.855E+02   -.505E-03 0.157E-02 -.119E+01
   0.764E+02 0.103E-01 -.583E+00   -.757E+02 -.961E-02 0.628E+00   -.897E+00 -.342E-03 -.573E-01
   -.764E+02 -.704E-03 -.598E+00   0.757E+02 0.535E-03 0.642E+00   0.896E+00 -.570E-03 -.561E-01
   0.849E+02 -.328E-01 0.139E+02   -.846E+02 0.313E-01 -.139E+02   -.431E+00 0.104E-02 -.337E-02
   -.848E+02 0.280E-01 0.139E+02   0.845E+02 -.259E-01 -.139E+02   0.430E+00 -.330E-02 -.298E-02
   0.131E-02 0.720E-02 -.764E+02   -.143E-02 -.685E-02 0.758E+02   0.344E-03 -.191E-02 0.809E+00
   0.164E-01 -.868E-02 0.674E+02   -.153E-01 0.836E-02 -.668E+02   -.279E-02 0.192E-02 -.837E+00
   0.125E-02 -.720E+02 -.491E+01   -.178E-02 0.713E+02 0.483E+01   0.374E-04 0.855E+00 0.925E-01
   -.261E-01 0.720E+02 -.486E+01   0.251E-01 -.713E+02 0.479E+01   0.272E-02 -.855E+00 0.896E-01
   -.458E-02 -.890E-01 -.374E+03   0.605E-02 0.906E-01 0.375E+03   0.598E-03 0.506E-03 -.381E+00
   -.474E+02 0.408E+02 -.457E+02   0.498E+02 -.453E+02 0.481E+02   -.245E+01 0.455E+01 -.236E+01
   0.449E+02 -.431E+02 0.444E+02   -.472E+02 0.478E+02 -.466E+02   0.230E+01 -.470E+01 0.218E+01
   0.474E+02 -.408E+02 -.457E+02   -.499E+02 0.453E+02 0.481E+02   0.245E+01 -.455E+01 -.236E+01
   -.449E+02 0.431E+02 0.444E+02   0.472E+02 -.478E+02 -.466E+02   -.230E+01 0.470E+01 0.218E+01
   0.449E+02 0.431E+02 0.444E+02   -.472E+02 -.478E+02 -.466E+02   0.230E+01 0.470E+01 0.218E+01
   -.474E+02 -.408E+02 -.457E+02   0.498E+02 0.453E+02 0.480E+02   -.245E+01 -.456E+01 -.236E+01
   0.474E+02 0.408E+02 -.457E+02   -.499E+02 -.453E+02 0.480E+02   0.245E+01 0.455E+01 -.236E+01
   -.449E+02 -.431E+02 0.444E+02   0.472E+02 0.477E+02 -.466E+02   -.230E+01 -.470E+01 0.218E+01
   0.407E+02 -.364E+02 -.450E+02   -.454E+02 0.385E+02 0.472E+02   0.477E+01 -.214E+01 -.223E+01
   -.401E+02 0.449E+02 0.472E+02   0.447E+02 -.472E+02 -.495E+02   -.460E+01 0.232E+01 0.238E+01
   -.471E+02 -.420E+02 0.422E+02   0.494E+02 0.443E+02 -.469E+02   -.223E+01 -.237E+01 0.465E+01
   0.439E+02 0.425E+02 -.417E+02   -.460E+02 -.447E+02 0.464E+02   0.215E+01 0.226E+01 -.477E+01
   -.407E+02 0.364E+02 -.450E+02   0.454E+02 -.385E+02 0.472E+02   -.477E+01 0.214E+01 -.223E+01
   0.401E+02 -.449E+02 0.472E+02   -.447E+02 0.472E+02 -.495E+02   0.460E+01 -.232E+01 0.238E+01
   0.471E+02 -.420E+02 0.423E+02   -.494E+02 0.443E+02 -.469E+02   0.223E+01 -.237E+01 0.465E+01
   -.439E+02 0.425E+02 -.417E+02   0.461E+02 -.447E+02 0.464E+02   -.216E+01 0.226E+01 -.476E+01
   -.402E+02 -.449E+02 0.471E+02   0.448E+02 0.472E+02 -.495E+02   -.460E+01 -.232E+01 0.238E+01
   0.406E+02 0.364E+02 -.451E+02   -.454E+02 -.385E+02 0.473E+02   0.477E+01 0.214E+01 -.223E+01
   0.471E+02 0.420E+02 0.423E+02   -.493E+02 -.443E+02 -.469E+02   0.223E+01 0.237E+01 0.465E+01
   -.439E+02 -.425E+02 -.417E+02   0.460E+02 0.447E+02 0.464E+02   -.215E+01 -.226E+01 -.477E+01
   -.406E+02 -.364E+02 -.450E+02   0.454E+02 0.385E+02 0.473E+02   -.477E+01 -.214E+01 -.223E+01
   0.402E+02 0.449E+02 0.471E+02   -.448E+02 -.472E+02 -.495E+02   0.460E+01 0.232E+01 0.238E+01
   0.439E+02 -.425E+02 -.417E+02   -.461E+02 0.447E+02 0.464E+02   0.216E+01 -.226E+01 -.476E+01
   -.471E+02 0.420E+02 0.423E+02   0.493E+02 -.443E+02 -.469E+02   -.223E+01 0.237E+01 0.466E+01
   0.850E+01 0.108E+01 -.107E+03   -.111E+02 -.137E+01 0.113E+03   0.259E+01 0.288E+00 -.528E+01
   -.283E+02 -.518E+01 0.870E+02   0.319E+02 0.635E+01 -.914E+02   -.357E+01 -.117E+01 0.444E+01
   -.850E+01 -.108E+01 -.107E+03   0.111E+02 0.137E+01 0.113E+03   -.259E+01 -.287E+00 -.528E+01
   0.283E+02 0.518E+01 0.870E+02   -.319E+02 -.635E+01 -.914E+02   0.357E+01 0.117E+01 0.444E+01
   -.849E+01 0.106E+01 -.107E+03   0.111E+02 -.135E+01 0.113E+03   -.259E+01 0.285E+00 -.528E+01
   0.284E+02 -.531E+01 0.869E+02   -.320E+02 0.649E+01 -.913E+02   0.358E+01 -.118E+01 0.443E+01
   0.851E+01 -.108E+01 -.107E+03   -.111E+02 0.137E+01 0.113E+03   0.259E+01 -.288E+00 -.528E+01
   -.284E+02 0.533E+01 0.869E+02   0.320E+02 -.651E+01 -.913E+02   -.358E+01 0.118E+01 0.443E+01
   -.839E+02 0.295E+02 0.498E+01   0.883E+02 -.331E+02 -.636E+01   -.434E+01 0.360E+01 0.140E+01
   0.896E+02 -.260E+02 0.150E+01   -.942E+02 0.293E+02 -.575E+00   0.467E+01 -.334E+01 -.932E+00
   0.326E+01 -.820E+02 0.291E+02   -.446E+01 0.864E+02 -.328E+02   0.121E+01 -.436E+01 0.367E+01
   0.104E+01 0.882E+02 -.255E+02   0.250E-01 -.930E+02 0.287E+02   -.107E+01 0.477E+01 -.315E+01
   -.897E+02 0.259E+02 0.159E+01   0.943E+02 -.292E+02 -.674E+00   -.467E+01 0.333E+01 -.927E+00
   0.841E+02 -.294E+02 0.489E+01   -.884E+02 0.330E+02 -.627E+01   0.435E+01 -.360E+01 0.140E+01
   0.879E+00 -.881E+02 -.256E+02   0.193E+00 0.928E+02 0.288E+02   -.108E+01 -.476E+01 -.317E+01
   0.315E+01 0.821E+02 0.290E+02   -.434E+01 -.865E+02 -.327E+02   0.120E+01 0.437E+01 0.367E+01
   0.843E+02 0.293E+02 0.466E+01   -.887E+02 -.329E+02 -.603E+01   0.437E+01 0.358E+01 0.139E+01
   -.893E+02 -.262E+02 0.122E+01   0.939E+02 0.295E+02 -.285E+00   -.465E+01 -.336E+01 -.944E+00
   -.326E+01 0.820E+02 0.291E+02   0.446E+01 -.864E+02 -.327E+02   -.121E+01 0.436E+01 0.367E+01
   -.104E+01 -.882E+02 -.255E+02   -.187E-01 0.930E+02 0.287E+02   0.107E+01 -.477E+01 -.315E+01
   0.894E+02 0.261E+02 0.135E+01   -.941E+02 -.294E+02 -.415E+00   0.466E+01 0.335E+01 -.937E+00
   -.845E+02 -.292E+02 0.449E+01   0.888E+02 0.328E+02 -.586E+01   -.437E+01 -.358E+01 0.138E+01
   -.313E+01 -.822E+02 0.290E+02   0.432E+01 0.865E+02 -.327E+02   -.120E+01 -.437E+01 0.367E+01
   -.902E+00 0.881E+02 -.256E+02   -.169E+00 -.928E+02 0.288E+02   0.107E+01 0.476E+01 -.317E+01
   0.156E+00 0.274E+02 -.864E+02   -.128E+01 -.308E+02 0.909E+02   0.114E+01 0.340E+01 -.458E+01
   -.307E+01 -.297E+02 0.843E+02   0.417E+01 0.334E+02 -.887E+02   -.109E+01 -.366E+01 0.440E+01
   -.175E+00 -.274E+02 -.863E+02   0.130E+01 0.308E+02 0.909E+02   -.114E+01 -.340E+01 -.458E+01
   0.310E+01 0.297E+02 0.843E+02   -.420E+01 -.334E+02 -.887E+02   0.109E+01 0.367E+01 0.440E+01
   -.289E+01 0.296E+02 0.845E+02   0.398E+01 -.332E+02 -.889E+02   -.108E+01 0.365E+01 0.441E+01
   0.277E+00 -.275E+02 -.862E+02   -.141E+01 0.309E+02 0.908E+02   0.114E+01 -.341E+01 -.458E+01
   -.273E+00 0.275E+02 -.862E+02   0.141E+01 -.309E+02 0.908E+02   -.114E+01 0.341E+01 -.457E+01
   0.291E+01 -.296E+02 0.845E+02   -.400E+01 0.333E+02 -.889E+02   0.109E+01 -.365E+01 0.441E+01
   0.241E+02 -.867E+02 -.479E+01   -.275E+02 0.914E+02 0.388E+01   0.334E+01 -.468E+01 0.914E+00
   -.298E+02 0.814E+02 -.504E+01   0.334E+02 -.858E+02 0.638E+01   -.362E+01 0.436E+01 -.134E+01
   -.727E+02 0.234E+02 0.371E+02   0.762E+02 -.253E+02 -.414E+02   -.355E+01 0.190E+01 0.429E+01
   0.927E+02 0.108E+01 -.253E+02   -.975E+02 -.187E+00 0.285E+02   0.479E+01 -.894E+00 -.318E+01
   0.298E+02 -.814E+02 -.511E+01   -.334E+02 0.857E+02 0.645E+01   0.362E+01 -.435E+01 -.134E+01
   -.242E+02 0.866E+02 -.473E+01   0.275E+02 -.913E+02 0.382E+01   -.335E+01 0.467E+01 0.917E+00
   0.727E+02 0.234E+02 0.371E+02   -.762E+02 -.253E+02 -.414E+02   0.355E+01 0.190E+01 0.429E+01
   -.928E+02 0.117E+01 -.252E+02   0.976E+02 -.281E+00 0.284E+02   -.479E+01 -.890E+00 -.317E+01
   -.297E+02 -.816E+02 -.486E+01   0.333E+02 0.860E+02 0.619E+01   -.361E+01 -.437E+01 -.133E+01
   0.244E+02 0.863E+02 -.441E+01   -.278E+02 -.909E+02 0.348E+01   0.338E+01 0.465E+01 0.933E+00
   0.727E+02 -.234E+02 0.371E+02   -.762E+02 0.253E+02 -.414E+02   0.355E+01 -.190E+01 0.429E+01
   -.927E+02 -.110E+01 -.253E+02   0.975E+02 0.205E+00 0.285E+02   -.479E+01 0.893E+00 -.318E+01
   -.244E+02 -.864E+02 -.450E+01   0.277E+02 0.911E+02 0.358E+01   -.337E+01 -.466E+01 0.927E+00
   0.296E+02 0.817E+02 -.477E+01   -.332E+02 -.861E+02 0.610E+01   0.360E+01 0.438E+01 -.133E+01
   -.727E+02 -.234E+02 0.371E+02   0.762E+02 0.253E+02 -.414E+02   -.355E+01 -.190E+01 0.429E+01
   0.928E+02 -.120E+01 -.252E+02   -.976E+02 0.305E+00 0.284E+02   0.480E+01 0.889E+00 -.317E+01
   -.657E+02 -.530E+02 -.470E+02   0.661E+02 0.523E+02 0.473E+02   -.393E+00 0.710E+00 -.316E+00
   0.532E+02 0.713E+02 0.634E+02   -.535E+02 -.706E+02 -.638E+02   0.293E+00 -.661E+00 0.410E+00
   0.656E+02 0.530E+02 -.470E+02   -.660E+02 -.523E+02 0.473E+02   0.393E+00 -.711E+00 -.317E+00
   -.532E+02 -.713E+02 0.634E+02   0.535E+02 0.706E+02 -.638E+02   -.293E+00 0.660E+00 0.412E+00
   0.656E+02 -.530E+02 -.471E+02   -.660E+02 0.523E+02 0.474E+02   0.394E+00 0.711E+00 -.316E+00
   -.532E+02 0.711E+02 0.634E+02   0.534E+02 -.705E+02 -.638E+02   -.290E+00 -.660E+00 0.407E+00
   0.532E+02 -.712E+02 0.634E+02   -.534E+02 0.706E+02 -.638E+02   0.290E+00 0.662E+00 0.411E+00
   -.656E+02 0.530E+02 -.471E+02   0.660E+02 -.523E+02 0.474E+02   -.391E+00 -.713E+00 -.315E+00
   -.579E+02 -.408E+02 -.766E+02   0.582E+02 0.412E+02 0.759E+02   -.315E+00 -.330E+00 0.668E+00
   0.538E+02 0.455E+02 0.793E+02   -.541E+02 -.458E+02 -.787E+02   0.330E+00 0.297E+00 -.684E+00
   -.803E+02 -.435E+02 -.426E+02   0.797E+02 0.438E+02 0.428E+02   0.704E+00 -.332E+00 -.215E+00
   0.768E+02 0.443E+02 0.593E+02   -.762E+02 -.445E+02 -.597E+02   -.651E+00 0.270E+00 0.432E+00
   0.579E+02 0.409E+02 -.765E+02   -.582E+02 -.412E+02 0.759E+02   0.312E+00 0.334E+00 0.666E+00
   -.539E+02 -.455E+02 0.794E+02   0.542E+02 0.458E+02 -.787E+02   -.330E+00 -.299E+00 -.684E+00
   0.768E+02 -.443E+02 0.592E+02   -.762E+02 0.445E+02 -.597E+02   -.651E+00 -.272E+00 0.431E+00
   -.803E+02 0.435E+02 -.426E+02   0.797E+02 -.438E+02 0.428E+02   0.704E+00 0.334E+00 -.214E+00
   0.579E+02 -.410E+02 -.766E+02   -.581E+02 0.413E+02 0.759E+02   0.312E+00 -.334E+00 0.667E+00
   -.539E+02 0.454E+02 0.794E+02   0.542E+02 -.457E+02 -.787E+02   -.331E+00 0.295E+00 -.682E+00
   0.803E+02 0.435E+02 -.426E+02   -.797E+02 -.438E+02 0.428E+02   -.702E+00 0.331E+00 -.214E+00
   -.768E+02 -.442E+02 0.592E+02   0.762E+02 0.445E+02 -.597E+02   0.652E+00 -.270E+00 0.430E+00
   0.539E+02 -.455E+02 0.794E+02   -.542E+02 0.458E+02 -.787E+02   0.332E+00 -.297E+00 -.684E+00
   -.579E+02 0.410E+02 -.767E+02   0.582E+02 -.414E+02 0.760E+02   -.312E+00 0.335E+00 0.665E+00
   0.804E+02 -.435E+02 -.425E+02   -.797E+02 0.438E+02 0.427E+02   -.706E+00 -.332E+00 -.214E+00
   -.768E+02 0.442E+02 0.593E+02   0.762E+02 -.445E+02 -.597E+02   0.651E+00 0.270E+00 0.429E+00
   -.118E+03 0.465E+02 -.110E+03   0.119E+03 -.469E+02 0.110E+03   -.290E+00 0.445E+00 -.236E+00
   0.113E+03 -.487E+02 0.114E+03   -.113E+03 0.493E+02 -.115E+03   0.208E+00 -.549E+00 0.257E+00
   0.118E+03 -.464E+02 -.110E+03   -.119E+03 0.469E+02 0.110E+03   0.287E+00 -.447E+00 -.235E+00
   -.113E+03 0.487E+02 0.114E+03   0.113E+03 -.493E+02 -.115E+03   -.206E+00 0.547E+00 0.255E+00
   0.113E+03 0.487E+02 0.114E+03   -.113E+03 -.493E+02 -.115E+03   0.208E+00 0.548E+00 0.256E+00
   -.118E+03 -.464E+02 -.110E+03   0.119E+03 0.469E+02 0.110E+03   -.287E+00 -.447E+00 -.233E+00
   0.119E+03 0.464E+02 -.110E+03   -.119E+03 -.469E+02 0.110E+03   0.289E+00 0.443E+00 -.234E+00
   -.113E+03 -.487E+02 0.115E+03   0.113E+03 0.492E+02 -.115E+03   -.211E+00 -.542E+00 0.257E+00
   0.343E+02 -.883E+02 -.112E+03   -.350E+02 0.885E+02 0.112E+03   0.643E+00 -.146E+00 -.158E+00
   -.389E+02 0.108E+03 0.120E+03   0.394E+02 -.108E+03 -.120E+03   -.478E+00 0.239E+00 0.306E+00
   -.119E+03 -.962E+02 0.481E+02   0.119E+03 0.966E+02 -.486E+02   -.320E+00 -.319E+00 0.501E+00
   0.112E+03 0.105E+03 -.363E+02   -.112E+03 -.106E+03 0.368E+02   0.199E+00 0.185E+00 -.517E+00
   -.344E+02 0.883E+02 -.112E+03   0.350E+02 -.885E+02 0.112E+03   -.647E+00 0.147E+00 -.156E+00
   0.389E+02 -.108E+03 0.120E+03   -.394E+02 0.108E+03 -.120E+03   0.478E+00 -.238E+00 0.307E+00
   0.119E+03 -.963E+02 0.481E+02   -.119E+03 0.966E+02 -.486E+02   0.322E+00 -.322E+00 0.498E+00
   -.112E+03 0.105E+03 -.363E+02   0.112E+03 -.105E+03 0.368E+02   -.198E+00 0.186E+00 -.517E+00
   -.389E+02 -.108E+03 0.120E+03   0.394E+02 0.108E+03 -.120E+03   -.477E+00 -.240E+00 0.309E+00
   0.344E+02 0.884E+02 -.112E+03   -.350E+02 -.885E+02 0.112E+03   0.644E+00 0.148E+00 -.159E+00
   0.119E+03 0.963E+02 0.481E+02   -.119E+03 -.967E+02 -.486E+02   0.322E+00 0.322E+00 0.496E+00
   -.112E+03 -.105E+03 -.363E+02   0.112E+03 0.105E+03 0.368E+02   -.197E+00 -.186E+00 -.517E+00
   -.344E+02 -.883E+02 -.112E+03   0.350E+02 0.885E+02 0.112E+03   -.644E+00 -.147E+00 -.159E+00
   0.389E+02 0.108E+03 0.119E+03   -.394E+02 -.108E+03 -.120E+03   0.477E+00 0.237E+00 0.307E+00
   0.112E+03 -.105E+03 -.363E+02   -.112E+03 0.105E+03 0.368E+02   0.197E+00 -.185E+00 -.518E+00
   -.119E+03 0.963E+02 0.480E+02   0.119E+03 -.967E+02 -.486E+02   -.323E+00 0.323E+00 0.498E+00
   -.131E+03 0.603E+02 -.102E+03   0.132E+03 -.618E+02 0.102E+03   -.738E+00 0.142E+01 -.480E+00
   0.110E+03 -.288E+02 0.117E+03   -.111E+03 0.300E+02 -.118E+03   0.663E+00 -.119E+01 0.711E+00
   0.131E+03 -.604E+02 -.102E+03   -.132E+03 0.618E+02 0.102E+03   0.738E+00 -.142E+01 -.480E+00
   -.110E+03 0.288E+02 0.117E+03   0.111E+03 -.300E+02 -.117E+03   -.664E+00 0.120E+01 0.710E+00
   0.131E+03 0.604E+02 -.102E+03   -.132E+03 -.618E+02 0.102E+03   0.736E+00 0.142E+01 -.479E+00
   -.110E+03 -.288E+02 0.117E+03   0.111E+03 0.300E+02 -.118E+03   -.662E+00 -.119E+01 0.713E+00
   -.131E+03 -.603E+02 -.102E+03   0.132E+03 0.618E+02 0.102E+03   -.739E+00 -.142E+01 -.482E+00
   0.110E+03 0.288E+02 0.117E+03   -.111E+03 -.300E+02 -.118E+03   0.662E+00 0.119E+01 0.714E+00
   -.107E+03 -.949E+02 0.219E+02   0.107E+03 0.955E+02 -.232E+02   -.545E+00 -.576E+00 0.132E+01
   0.105E+03 0.974E+02 -.242E+02   -.106E+03 -.980E+02 0.255E+02   0.631E+00 0.557E+00 -.130E+01
   0.243E+02 -.975E+02 -.965E+02   -.256E+02 0.981E+02 0.970E+02   0.133E+01 -.587E+00 -.513E+00
   -.226E+02 0.983E+02 0.109E+03   0.238E+02 -.989E+02 -.110E+03   -.122E+01 0.615E+00 0.708E+00
   -.106E+03 -.975E+02 -.241E+02   0.106E+03 0.981E+02 0.254E+02   -.634E+00 -.557E+00 -.130E+01
   0.107E+03 0.950E+02 0.219E+02   -.107E+03 -.956E+02 -.232E+02   0.546E+00 0.575E+00 0.132E+01
   -.226E+02 -.983E+02 0.109E+03   0.239E+02 0.989E+02 -.110E+03   -.123E+01 -.618E+00 0.705E+00
   0.243E+02 0.974E+02 -.964E+02   -.257E+02 -.980E+02 0.970E+02   0.133E+01 0.583E+00 -.512E+00
   0.107E+03 -.951E+02 0.219E+02   -.107E+03 0.957E+02 -.232E+02   0.536E+00 -.576E+00 0.133E+01
   -.106E+03 0.973E+02 -.242E+02   0.106E+03 -.979E+02 0.255E+02   -.634E+00 0.552E+00 -.129E+01
   -.243E+02 0.975E+02 -.965E+02   0.257E+02 -.981E+02 0.970E+02   -.132E+01 0.586E+00 -.513E+00
   0.226E+02 -.983E+02 0.109E+03   -.238E+02 0.989E+02 -.110E+03   0.122E+01 -.616E+00 0.710E+00
   0.106E+03 -.974E+02 -.242E+02   -.106E+03 0.979E+02 0.255E+02   0.635E+00 -.555E+00 -.130E+01
   -.107E+03 0.952E+02 0.218E+02   0.107E+03 -.957E+02 -.232E+02   -.536E+00 0.579E+00 0.133E+01
   -.243E+02 -.975E+02 -.965E+02   0.256E+02 0.981E+02 0.970E+02   -.133E+01 -.583E+00 -.513E+00
   0.227E+02 0.983E+02 0.109E+03   -.239E+02 -.989E+02 -.110E+03   0.123E+01 0.614E+00 0.701E+00
   -.510E+02 0.673E+02 -.302E+03   0.522E+02 -.710E+02 0.306E+03   -.110E+01 0.376E+01 -.363E+01
   -.294E+02 -.480E+02 0.263E+03   0.286E+02 0.514E+02 -.266E+03   0.745E+00 -.343E+01 0.271E+01
   0.510E+02 -.673E+02 -.302E+03   -.521E+02 0.711E+02 0.306E+03   0.110E+01 -.376E+01 -.363E+01
   0.294E+02 0.481E+02 0.263E+03   -.286E+02 -.515E+02 -.266E+03   -.746E+00 0.343E+01 0.270E+01
   0.510E+02 0.673E+02 -.302E+03   -.521E+02 -.710E+02 0.306E+03   0.110E+01 0.376E+01 -.363E+01
   0.297E+02 -.483E+02 0.263E+03   -.289E+02 0.517E+02 -.265E+03   -.742E+00 -.343E+01 0.271E+01
   -.510E+02 -.673E+02 -.302E+03   0.521E+02 0.710E+02 0.306E+03   -.110E+01 -.376E+01 -.363E+01
   -.297E+02 0.483E+02 0.263E+03   0.289E+02 -.517E+02 -.265E+03   0.741E+00 0.343E+01 0.271E+01
   -.250E+03 0.368E+02 0.413E+02   0.253E+03 -.361E+02 -.449E+02   -.248E+01 -.665E+00 0.357E+01
   0.263E+03 -.250E+02 -.289E+02   -.266E+03 0.242E+02 0.322E+02   0.274E+01 0.757E+00 -.336E+01
   0.380E+02 -.243E+03 0.343E+02   -.415E+02 0.245E+03 -.337E+02   0.352E+01 -.262E+01 -.544E+00
   -.329E+02 0.258E+03 -.211E+02   0.362E+02 -.261E+03 0.200E+02   -.334E+01 0.270E+01 0.104E+01
   -.263E+03 0.249E+02 -.287E+02   0.266E+03 -.241E+02 0.320E+02   -.274E+01 -.757E+00 -.336E+01
   0.250E+03 -.366E+02 0.412E+02   -.253E+03 0.359E+02 -.447E+02   0.248E+01 0.666E+00 0.357E+01
   -.332E+02 -.258E+03 -.215E+02   0.366E+02 0.260E+03 0.205E+02   -.334E+01 -.270E+01 0.103E+01
   0.377E+02 0.243E+03 0.341E+02   -.411E+02 -.246E+03 -.335E+02   0.351E+01 0.262E+01 -.554E+00
   0.251E+03 0.360E+02 0.406E+02   -.254E+03 -.353E+02 -.442E+02   0.249E+01 -.682E+00 0.356E+01
   -.262E+03 -.257E+02 -.295E+02   0.265E+03 0.249E+02 0.328E+02   -.274E+01 0.745E+00 -.336E+01
   -.379E+02 0.243E+03 0.343E+02   0.414E+02 -.245E+03 -.337E+02   -.351E+01 0.262E+01 -.546E+00
   0.329E+02 -.258E+03 -.211E+02   -.362E+02 0.261E+03 0.200E+02   0.334E+01 -.270E+01 0.104E+01
   0.263E+03 0.254E+02 -.292E+02   -.265E+03 -.246E+02 0.326E+02   0.274E+01 -.750E+00 -.336E+01
   -.251E+03 -.358E+02 0.403E+02   0.254E+03 0.350E+02 -.439E+02   -.249E+01 0.687E+00 0.356E+01
   -.376E+02 -.243E+03 0.340E+02   0.411E+02 0.246E+03 -.334E+02   -.351E+01 -.262E+01 -.555E+00
   0.332E+02 0.258E+03 -.215E+02   -.366E+02 -.260E+03 0.204E+02   0.334E+01 0.270E+01 0.103E+01
   0.320E+02 0.276E+02 -.254E+03   -.354E+02 -.268E+02 0.256E+03   0.346E+01 -.782E+00 -.261E+01
   -.396E+02 -.387E+02 0.249E+03   0.430E+02 0.380E+02 -.252E+03   -.337E+01 0.672E+00 0.277E+01
   -.320E+02 -.277E+02 -.254E+03   0.355E+02 0.268E+02 0.256E+03   -.346E+01 0.780E+00 -.261E+01
   0.397E+02 0.388E+02 0.249E+03   -.431E+02 -.381E+02 -.252E+03   0.337E+01 -.668E+00 0.277E+01
   -.393E+02 0.384E+02 0.250E+03   0.427E+02 -.377E+02 -.252E+03   -.337E+01 -.677E+00 0.276E+01
   0.322E+02 -.279E+02 -.253E+03   -.357E+02 0.271E+02 0.256E+03   0.346E+01 0.777E+00 -.261E+01
   -.322E+02 0.279E+02 -.253E+03   0.357E+02 -.271E+02 0.256E+03   -.346E+01 -.776E+00 -.261E+01
   0.393E+02 -.384E+02 0.250E+03   -.427E+02 0.377E+02 -.252E+03   0.337E+01 0.678E+00 0.277E+01
   0.188E+02 -.252E+03 0.205E+02   -.181E+02 0.255E+03 -.239E+02   -.642E+00 -.265E+01 0.346E+01
   -.343E+02 0.241E+03 -.443E+02   0.335E+02 -.244E+03 0.478E+02   0.743E+00 0.257E+01 -.352E+01
   -.245E+03 0.979E+02 0.648E+02   0.248E+03 -.102E+03 -.644E+02   -.283E+01 0.394E+01 -.272E+00
   0.274E+03 -.381E+02 -.143E+02   -.276E+03 0.414E+02 0.132E+02   0.279E+01 -.329E+01 0.995E+00
   0.344E+02 -.241E+03 -.445E+02   -.336E+02 0.243E+03 0.480E+02   -.742E+00 -.257E+01 -.352E+01
   -.190E+02 0.252E+03 0.206E+02   0.183E+02 -.255E+03 -.240E+02   0.645E+00 0.265E+01 0.346E+01
   0.245E+03 0.980E+02 0.647E+02   -.248E+03 -.102E+03 -.644E+02   0.284E+01 0.394E+01 -.275E+00
   -.274E+03 -.379E+02 -.140E+02   0.277E+03 0.411E+02 0.129E+02   -.280E+01 -.328E+01 0.100E+01
   -.339E+02 -.241E+03 -.440E+02   0.331E+02 0.244E+03 0.475E+02   0.752E+00 -.257E+01 -.351E+01
   0.198E+02 0.251E+03 0.212E+02   -.191E+02 -.254E+03 -.247E+02   -.627E+00 0.265E+01 0.346E+01
   0.245E+03 -.979E+02 0.648E+02   -.248E+03 0.102E+03 -.644E+02   0.283E+01 -.394E+01 -.274E+00
   -.274E+03 0.381E+02 -.142E+02   0.277E+03 -.413E+02 0.132E+02   -.279E+01 0.328E+01 0.998E+00
   -.196E+02 -.252E+03 0.210E+02   0.189E+02 0.254E+03 -.245E+02   0.628E+00 -.266E+01 0.346E+01
   0.337E+02 0.242E+03 -.438E+02   -.329E+02 -.244E+03 0.473E+02   -.751E+00 0.257E+01 -.351E+01
   -.245E+03 -.979E+02 0.647E+02   0.248E+03 0.102E+03 -.644E+02   -.283E+01 -.394E+01 -.274E+00
   0.274E+03 0.379E+02 -.140E+02   -.277E+03 -.411E+02 0.129E+02   0.279E+01 0.328E+01 0.100E+01
   -.880E+02 0.287E+02 -.190E+03   0.741E+02 -.148E+02 0.196E+03   0.139E+02 -.139E+02 -.547E+01
   -.806E+02 0.693E+02 0.177E+03   0.102E+03 -.845E+02 -.179E+03   -.211E+02 0.152E+02 0.156E+01
   0.880E+02 -.287E+02 -.190E+03   -.741E+02 0.149E+02 0.196E+03   -.139E+02 0.139E+02 -.547E+01
   0.806E+02 -.692E+02 0.177E+03   -.102E+03 0.844E+02 -.179E+03   0.211E+02 -.152E+02 0.156E+01
   0.881E+02 0.287E+02 -.190E+03   -.742E+02 -.148E+02 0.196E+03   -.139E+02 -.139E+02 -.547E+01
   0.808E+02 0.690E+02 0.177E+03   -.102E+03 -.841E+02 -.178E+03   0.212E+02 0.152E+02 0.152E+01
   -.879E+02 -.287E+02 -.190E+03   0.740E+02 0.149E+02 0.196E+03   0.139E+02 0.139E+02 -.547E+01
   -.808E+02 -.689E+02 0.177E+03   0.102E+03 0.841E+02 -.178E+03   -.212E+02 -.152E+02 0.151E+01
   -.171E+03 0.876E+02 -.949E+02   0.174E+03 -.108E+03 0.111E+03   -.301E+01 0.206E+02 -.159E+02
   0.177E+03 -.786E+02 0.965E+02   -.180E+03 0.983E+02 -.113E+03   0.342E+01 -.197E+02 0.169E+02
   -.960E+02 -.160E+03 0.775E+02   0.112E+03 0.163E+03 -.976E+02   -.164E+02 -.262E+01 0.201E+02
   0.849E+02 0.173E+03 -.909E+02   -.101E+03 -.177E+03 0.112E+03   0.159E+02 0.379E+01 -.207E+02
   -.177E+03 0.784E+02 0.967E+02   0.181E+03 -.981E+02 -.114E+03   -.343E+01 0.197E+02 0.169E+02
   0.172E+03 -.874E+02 -.951E+02   -.175E+03 0.108E+03 0.111E+03   0.304E+01 -.205E+02 -.159E+02
   0.846E+02 -.172E+03 -.912E+02   -.100E+03 0.176E+03 0.112E+03   0.158E+02 -.374E+01 -.208E+02
   -.962E+02 0.161E+03 0.774E+02   0.113E+03 -.163E+03 -.975E+02   -.164E+02 0.265E+01 0.201E+02
   0.173E+03 0.871E+02 -.955E+02   -.176E+03 -.108E+03 0.111E+03   0.311E+01 0.205E+02 -.160E+02
   -.176E+03 -.791E+02 0.960E+02   0.179E+03 0.989E+02 -.113E+03   -.335E+01 -.198E+02 0.169E+02
   0.960E+02 0.160E+03 0.776E+02   -.112E+03 -.163E+03 -.977E+02   0.164E+02 0.262E+01 0.201E+02
   -.849E+02 -.173E+03 -.909E+02   0.101E+03 0.177E+03 0.112E+03   -.159E+02 -.379E+01 -.207E+02
   0.176E+03 0.789E+02 0.961E+02   -.179E+03 -.986E+02 -.113E+03   0.337E+01 0.198E+02 0.169E+02
   -.173E+03 -.870E+02 -.957E+02   0.176E+03 0.107E+03 0.112E+03   -.313E+01 -.205E+02 -.160E+02
   0.962E+02 -.161E+03 0.774E+02   -.113E+03 0.163E+03 -.975E+02   0.164E+02 -.265E+01 0.201E+02
   -.846E+02 0.172E+03 -.911E+02   0.100E+03 -.176E+03 0.112E+03   -.158E+02 0.374E+01 -.208E+02
   -.101E+03 0.803E+02 -.179E+03   0.117E+03 -.100E+03 0.183E+03   -.167E+02 0.198E+02 -.390E+01
   0.799E+02 -.922E+02 0.145E+03   -.955E+02 0.113E+03 -.146E+03   0.157E+02 -.210E+02 0.112E+01
   0.101E+03 -.804E+02 -.179E+03   -.117E+03 0.100E+03 0.183E+03   0.167E+02 -.198E+02 -.390E+01
   -.798E+02 0.922E+02 0.145E+03   0.955E+02 -.113E+03 -.146E+03   -.157E+02 0.210E+02 0.111E+01
   0.803E+02 0.919E+02 0.146E+03   -.959E+02 -.113E+03 -.147E+03   0.157E+02 0.209E+02 0.118E+01
   -.100E+03 -.805E+02 -.179E+03   0.117E+03 0.100E+03 0.182E+03   -.167E+02 -.198E+02 -.387E+01
   0.100E+03 0.805E+02 -.179E+03   -.117E+03 -.100E+03 0.182E+03   0.167E+02 0.198E+02 -.387E+01
   -.802E+02 -.919E+02 0.146E+03   0.959E+02 0.113E+03 -.147E+03   -.157E+02 -.209E+02 0.118E+01
   0.684E+02 -.171E+03 -.112E+03   -.876E+02 0.174E+03 0.129E+03   0.193E+02 -.359E+01 -.174E+02
   -.877E+02 0.157E+03 0.822E+02   0.109E+03 -.159E+03 -.978E+02   -.208E+02 0.245E+01 0.156E+02
   -.201E+03 -.123E+02 0.147E+03   0.201E+03 0.257E+02 -.171E+03   0.212E+00 -.134E+02 0.234E+02
   0.194E+03 0.754E+02 -.672E+02   -.198E+03 -.916E+02 0.878E+02   0.350E+01 0.163E+02 -.207E+02
   0.878E+02 -.157E+03 0.820E+02   -.109E+03 0.159E+03 -.976E+02   0.209E+02 -.243E+01 0.156E+02
   -.686E+02 0.170E+03 -.112E+03   0.879E+02 -.174E+03 0.129E+03   -.193E+02 0.357E+01 -.174E+02
   0.201E+03 -.122E+02 0.147E+03   -.201E+03 0.256E+02 -.171E+03   -.212E+00 -.134E+02 0.234E+02
   -.194E+03 0.756E+02 -.670E+02   0.198E+03 -.918E+02 0.876E+02   -.352E+01 0.163E+02 -.206E+02
   -.876E+02 -.158E+03 0.824E+02   0.108E+03 0.160E+03 -.980E+02   -.208E+02 -.250E+01 0.156E+02
   0.691E+02 0.169E+03 -.111E+03   -.885E+02 -.173E+03 0.128E+03   0.194E+02 0.347E+01 -.174E+02
   0.202E+03 0.123E+02 0.147E+03   -.201E+03 -.257E+02 -.171E+03   -.204E+00 0.134E+02 0.234E+02
   -.194E+03 -.754E+02 -.671E+02   0.198E+03 0.916E+02 0.877E+02   -.350E+01 -.163E+02 -.207E+02
   -.689E+02 -.170E+03 -.111E+03   0.882E+02 0.173E+03 0.129E+03   -.194E+02 -.350E+01 -.174E+02
   0.874E+02 0.158E+03 0.827E+02   -.108E+03 -.161E+03 -.983E+02   0.208E+02 0.253E+01 0.157E+02
   -.201E+03 0.122E+02 0.147E+03   0.201E+03 -.256E+02 -.171E+03   0.207E+00 0.134E+02 0.234E+02
   0.195E+03 -.756E+02 -.671E+02   -.198E+03 0.919E+02 0.877E+02   0.354E+01 -.163E+02 -.206E+02
 -----------------------------------------------------------------------------------------------
   -.169E-01 0.122E-01 0.150E+02   -.114E-11 -.101E-11 0.171E-12   0.165E-01 -.120E-01 -.150E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00036      2.61368      0.07928        -0.001583      0.001970     -0.003415
     19.08872     16.41106      0.07902        -0.000149     -0.001937     -0.001262
      9.54401      9.51250     16.85411        -0.000393      0.001052     -0.001842
      6.93634     19.02499      9.69880         0.011623      0.000455     -0.000221
     12.15177      0.00026      9.69898        -0.011351     -0.000666     -0.000758
      7.19094      9.51258      0.01003        -0.002327     -0.000763     -0.005559
     11.89742      9.51229      0.01015         0.002525     -0.000573     -0.005184
      0.00012      0.00011      2.68244         0.000169     -0.001240      0.003962
     19.08848     19.02495     16.99404        -0.001222      0.001288     -0.008851
      9.54421      2.58498      9.76518        -0.000472     -0.003694     -0.004067
      9.54405     16.44031      9.76441         0.001313      0.003649     -0.003183
      9.54427      9.51237      2.65917         0.001761      0.001812     -0.008394
     14.57071      2.10774      5.15512        -0.000312      0.001824      0.004204
      4.39037     16.97976     14.27892         0.020740     -0.006290     -0.010411
      4.51720     16.91690      5.15489         0.002305     -0.002323      0.004199
     14.69836      2.04589     14.27919        -0.023263      0.009985     -0.008833
      4.39073      2.04606     14.27861         0.021545      0.006814     -0.010265
     14.57182     16.91661      5.15442        -0.001816     -0.003742      0.002836
      4.51751      2.10820      5.15490         0.001897      0.005621      0.001380
     14.69710     16.97921     14.27885        -0.021459     -0.009844     -0.009256
     11.44104      5.05404      5.13347         0.008453     -0.014678     -0.005930
      7.41796     13.91915     14.20582        -0.006787      0.001447      0.003266
     14.46931      5.11433      2.08011         0.000850     -0.001295     -0.001077
      4.44510     13.92965     17.30311        -0.011016      0.006007     -0.001506
      7.64748     13.97105      5.13400        -0.005486      0.013103     -0.005647
     11.67048      5.10659     14.20590         0.009491     -0.002917      0.003769
      4.62028      5.11512      2.08035        -0.001577     -0.000295     -0.001993
     14.64317     13.92978     17.30371         0.010771      0.005193      0.000470
      7.41846      5.10658     14.20673        -0.005489     -0.000494      0.001820
     11.44218     13.97020      5.13519         0.004751      0.012874     -0.004590
      4.61977     13.91046      2.07990        -0.000154      0.001452      0.002035
     14.64310      5.09563     17.30356         0.010309     -0.004687     -0.000730
      7.64776      5.05391      5.13458        -0.007485     -0.013723     -0.006232
     11.66907     13.91884     14.20756         0.008979      0.002738      0.004140
      4.44502      5.09544     17.30334        -0.010369     -0.005541     -0.000436
     14.46865     13.90950      2.08017         0.001868      0.000417     -0.001668
     10.73878      7.17331      4.46081         0.000569     -0.003708     -0.008353
      8.47134     12.16370     15.28670        -0.000577      0.000045      0.011893
      8.35006     11.85135      4.46089        -0.000896      0.003904     -0.010049
     10.61667      6.86136     15.28695         0.003250     -0.000283      0.014973
      8.35026      7.17396      4.46131        -0.001323     -0.004253     -0.010110
     10.61439     12.16570     15.29094         0.001664      0.000057      0.015269
     10.73858     11.85116      4.46134         0.000309      0.003399     -0.009077
      8.47421      6.85945     15.29133        -0.001468     -0.000257      0.014285
     13.59070      1.07028      6.92525        -0.019122      0.008864      0.013243
      5.28851     17.88741     12.34261         0.002520     -0.015513     -0.003832
     16.34519      4.09916      1.09244         0.004501      0.001988     -0.002794
      2.62951     14.76839     18.26311        -0.001181      0.008829      0.004110
     13.80201      1.14001     12.34077        -0.001951      0.015714     -0.003940
      5.49502     17.95339      6.92660         0.018683     -0.009728      0.013020
      2.63227      4.25277     18.26624        -0.001268     -0.009095      0.005540
     16.34688     14.92178      1.09415         0.005116     -0.003702     -0.002299
      5.48784      1.07637      6.92979         0.015586      0.009696      0.013572
     13.79148     17.89269     12.34729        -0.001632     -0.012992     -0.003249
      2.74351     14.92514      1.09224        -0.005892     -0.000640     -0.001758
     16.45882      4.25734     18.26355         0.001039     -0.007882      0.004490
      5.29361      1.13482     12.34493         0.001680      0.014169     -0.002695
     13.60477     17.94590      6.93257        -0.015553     -0.010292      0.012470
      2.74176      4.10344      1.09468        -0.004787      0.004231     -0.002596
     16.45639     14.77213     18.26648         0.000629      0.009353      0.004734
     16.36549      1.14229      4.23334         0.005905      0.009825      0.003676
      2.62401     17.97943     15.38286         0.008848      0.003560      0.007870
      2.72381     17.88281      4.23242        -0.006644     -0.009416      0.003071
     16.46409      1.04585     15.38385        -0.008371     -0.004877      0.007496
      2.62152      1.04935     15.37780         0.007724     -0.003898      0.007209
     16.36353     17.88427      4.22960         0.005534     -0.008724      0.004177
      2.72568      1.14052      4.22983        -0.005952      0.008826      0.003140
     16.46632     17.97592     15.37832        -0.008008      0.004755      0.006236
     10.64724      4.21690      7.09870         0.000858     -0.012278      0.007410
      8.44784     14.95366     12.49113         0.005156      0.006268      0.000677
     13.10975      6.63134      0.88772        -0.009417      0.001416     -0.015402
      5.29988     12.09335     18.21248         0.008487      0.005402      0.016811
     10.63957      4.07029     12.49271        -0.004913     -0.006477      0.001166
      8.44218     14.81000      7.09778        -0.001657      0.011843      0.006816
      5.97986      6.63085      0.88781         0.008911      0.000774     -0.014997
     13.79085     12.09157     18.21151        -0.010570      0.004620      0.014063
      8.44513      4.07693     12.48939         0.005233     -0.004941      0.000066
     10.63988     14.81881      7.09313        -0.000744      0.013554      0.007174
      5.97882     12.39375      0.88796         0.008791     -0.001006     -0.015651
     13.78857      6.93252     18.21266        -0.011339     -0.004804      0.014256
      8.44721      4.20841      7.09511         0.001127     -0.012342      0.006732
     10.64438     14.94580     12.48806        -0.007166      0.002059      0.000447
     13.10966     12.39311      0.88831        -0.007521      0.000742     -0.016356
      5.29675      6.93372     18.21065         0.009500     -0.004809      0.015852
     12.88543      5.22917      3.54436         0.005146      0.002322     -0.013786
      5.99295     13.77965     15.81851         0.005393      0.002584      0.004627
      6.20335     13.79572      3.54461        -0.005117     -0.003554     -0.015862
     13.09544      5.24591     15.81869        -0.005964     -0.004929      0.004706
      6.20380      5.22933      3.54486        -0.002388      0.003421     -0.012686
     13.09466     13.77962     15.81975        -0.002496      0.006445     -0.001865
      5.99330      5.24569     15.81909         0.003188     -0.001966      0.004676
     12.88547     13.79523      3.54508         0.005506     -0.005708     -0.014119
     12.95275      3.52111      5.29750        -0.018313      0.011991      0.006303
      5.97225     15.51861     14.09486        -0.001405     -0.007041      0.003947
     14.65659      3.52687      3.53521         0.002745     -0.005748     -0.005226
      4.26794     15.50853     15.85146         0.001161     -0.000121     -0.009209
      6.13562     15.50375      5.29762         0.012625     -0.009244      0.002273
     13.11640      3.50714     14.09493         0.001693      0.004488      0.003184
      4.26826      3.51689     15.85153         0.000137     -0.001165     -0.008934
     14.65696     15.49699      3.53499         0.002864      0.008476     -0.001574
      6.13570      3.52137      5.29784         0.015467      0.009010      0.005773
     13.11517     15.51810     14.09540         0.000653     -0.006887      0.005683
      4.43191     15.49786      3.53500         0.000147      0.004418     -0.003492
     14.82037      3.51698     15.85194         0.001969     -0.000952     -0.009645
      5.97261      3.50723     14.09503        -0.000783      0.005765      0.004064
     12.95388     15.50311      5.29818        -0.014309     -0.009177      0.002202
      4.43227      3.52763      3.53514        -0.007166     -0.007907     -0.003927
     14.81976     15.50844     15.85199        -0.000922     -0.000560     -0.009779
     14.10133      2.98089      4.70276        -0.006965     -0.008288     -0.016524
      4.83357     16.07629     14.69894         0.001953     -0.001560      0.007376
      4.98706     16.04395      4.70256         0.007433      0.005913     -0.014781
     14.25490      2.94938     14.69928         0.001898     -0.003079      0.005003
      4.83397      2.94940     14.69893         0.000942      0.000282      0.005864
     14.10219     16.04323      4.70261        -0.007647      0.007708     -0.013959
      4.98712      2.98146      4.70267         0.007388     -0.011757     -0.012233
     14.25407     16.07566     14.69920        -0.001725      0.005793      0.004912
     12.35308      4.64117      4.70134         0.013505      0.009305      0.000912
      6.53304     14.36250     14.66273         0.006614      0.012131      0.006124
     14.04141      4.66139      2.97518        -0.015005      0.004578     -0.009493
      4.85855     14.36228     16.39327         0.012364     -0.006692      0.008681
      6.73568     14.38382      4.70152        -0.019029     -0.006326      0.002324
     12.55545      4.66311     14.66280        -0.008629     -0.008872      0.006425
      5.04767      4.66213      2.97558         0.017049      0.003995     -0.011926
     14.22924     14.36233     16.39411        -0.012277     -0.006383      0.008016
      6.53337      4.66323     14.66315         0.006144     -0.012847      0.008957
     12.35366     14.38321      4.70232         0.017446     -0.007939      0.000766
      5.04724     14.36323      2.97537         0.015433     -0.003986     -0.014131
     14.22966      4.66322     16.39364        -0.009644      0.004969      0.009174
      6.73592      4.64119      4.70195        -0.015446      0.010314     -0.000543
     12.55436     14.36226     14.66386        -0.007680      0.009491      0.008259
      4.85884      4.66293     16.39364         0.011640      0.007536      0.008538
     14.04154     14.36243      2.97557        -0.018337     -0.003574     -0.011723
     12.23120      6.40016      2.94469         0.005765      0.003237      0.008208
      6.61060     12.62133     16.45737        -0.006009     -0.000841     -0.005342
      6.85767     12.62480      2.94482        -0.006233     -0.002624      0.009005
     12.47769      6.40400     16.45765         0.003494      0.005592     -0.004739
      6.85830      6.40003      2.94499        -0.007213      0.004210      0.009644
     12.47747     12.62130     16.45870         0.005215     -0.003819     -0.003214
     12.23103     12.62437      2.94536         0.006325     -0.001689      0.008544
      6.61063      6.40391     16.45835        -0.005561      0.002829     -0.003584
     12.37995      2.91614      6.50001        -0.016573     -0.010344      0.010224
      6.58419     16.13796     12.91673         0.001850     -0.010564      0.004553
     15.84791      2.91051      2.93571        -0.004693      0.000597     -0.008937
      3.11467     16.10589     16.51717         0.006118      0.007817     -0.009209
     12.50474      2.88775     12.91665        -0.003403      0.010621      0.005000
      6.70776     16.10897      6.50023         0.015769      0.008739      0.006855
      3.11491      2.91923     16.51682         0.004951     -0.009443     -0.010155
     15.84792     16.11336      2.93497        -0.004008     -0.001772     -0.007379
      6.70740      2.91561      6.50043         0.012608     -0.007636      0.008079
     12.50254     16.13713     12.91734        -0.000449     -0.013119      0.009163
      3.24076     16.11420      2.93524         0.006881     -0.002044     -0.008631
     15.97379      2.91965     16.51771        -0.011371     -0.007345     -0.009621
      6.58498      2.88810     12.91705         0.001805      0.009938      0.003387
     12.38228     16.10900      6.50070        -0.012009      0.009496      0.009373
      3.24097      2.91152      2.93528         0.007272      0.003555     -0.007250
     15.97312     16.10612     16.51739        -0.007617      0.004967     -0.013538
     11.22416      7.22403      3.49217         0.000074     -0.007150     -0.012300
      7.79645     11.95936     16.11215        -0.009497      0.016959      0.000104
      7.86471     11.80084      3.49217         0.000026      0.005106     -0.013255
     11.29161      7.06566     16.11252         0.007813     -0.014708     -0.001476
      7.86508      7.22416      3.49248         0.000807     -0.003454     -0.013798
     11.29054     11.96041     16.11523         0.005993      0.015911     -0.000875
     11.22389     11.80057      3.49264        -0.000610      0.004392     -0.014372
      7.79770      7.06477     16.11528        -0.006610     -0.015670     -0.000065
     12.78061      1.74987      7.17284        -0.006683     -0.003015     -0.005392
      6.15806     17.25679     12.18038         0.007598     -0.006775      0.011086
     16.55559      3.28680      1.78167         0.004659      0.014231      0.009868
      2.43973     15.65496     17.66505         0.007568      0.007625      0.002410
     12.93163      1.76972     12.17946        -0.007488      0.009261      0.012126
      6.30604     17.27464      7.17345         0.007754      0.000978     -0.003433
      2.44103      3.36789     17.66619         0.011066     -0.006268      0.002739
     16.55654     15.73531      1.78219         0.004150     -0.012212      0.007733
      6.30152      1.75235      7.17529         0.009668     -0.001092     -0.006793
     12.92492     17.25866     12.18297        -0.009240     -0.007550      0.012265
      2.53303     15.73767      1.78133        -0.003178     -0.014564      0.009731
     16.64856      3.37070     17.66564        -0.006589     -0.008810      0.000396
      6.16134      1.76760     12.18176         0.008708      0.005618      0.010367
     12.78945     17.27129      7.17651        -0.007407      0.002966     -0.006239
      2.53226      3.28979      1.78260        -0.005865      0.008445      0.008311
     16.64728     15.65713     17.66648        -0.009555      0.009504      0.003108
     16.56598      1.78273      3.37939        -0.009296      0.016799     -0.002669
      2.43474     17.28883     16.19817         0.016359     -0.003426      0.003742
      2.52304     17.24228      3.37860         0.010845     -0.018336     -0.000587
     16.65353      1.73646     16.19907        -0.018345      0.007800      0.003406
      2.43354      1.73778     16.19525         0.019327      0.006833      0.000060
     16.56501     17.24239      3.37702        -0.008849     -0.016398     -0.002466
      2.52407      1.78236      3.37722         0.007700      0.016522     -0.003798
     16.65446     17.28747     16.19566        -0.018271     -0.005970      0.003261
     11.27899      3.34812      7.25745        -0.001679      0.001252      0.010211
      7.76605     15.76475     12.25449         0.001155     -0.005382     -0.000163
     12.44788      6.96543      1.67943         0.001297     -0.008209      0.004313
      6.18742     11.93096     17.60770         0.001644      0.004262      0.002044
     11.32203      3.25998     12.25534         0.000152      0.005203      0.000291
      7.80936     15.67789      7.25706         0.005208     -0.000159      0.010969
      6.64144      6.96511      1.67970         0.001824     -0.004578     -0.000258
     12.90231     11.92990     17.60781         0.000272      0.007174      0.006376
      7.76549      3.26372     12.25391         0.000770      0.007423     -0.000968
     11.27705     15.68297      7.25508        -0.005270      0.001032      0.009147
      6.64073     12.05961      1.67959         0.000335      0.004886      0.003584
     12.90091      7.09473     17.60780        -0.000587     -0.005675      0.004694
      7.81127      3.34318      7.25600         0.003519     -0.001306      0.008709
     11.32292     15.76003     12.25338         0.004161     -0.007223      0.000128
     12.44779     12.05929      1.68005         0.000233      0.005209      0.001659
      6.18561      7.09521     17.60747         0.000006     -0.004553      0.004387
     10.89780      8.19130      2.61460        -0.000330     -0.004416     -0.015932
      8.05166     10.96005     16.98040         0.003836      0.006551     -0.012858
      8.19083     10.83347      2.61453        -0.002384      0.006519     -0.016491
     11.03627      8.06512     16.98062         0.000219     -0.009330     -0.010456
      8.19118      8.19149      2.61476        -0.002362     -0.009102     -0.016637
     11.03600     10.96085     16.98351        -0.001290      0.006072     -0.009692
     10.89755     10.83342      2.61480         0.000908      0.006382     -0.014378
      8.05196      8.06433     16.98371         0.004402     -0.007067     -0.013403
     11.99272      1.51738      8.24319         0.005931      0.006241     -0.007901
      7.00445     17.51209     11.16194        -0.003751      0.005319      0.002373
     17.61199      2.47186      1.57410         0.003402     -0.012617      0.005778
      1.43998     16.49630     17.99087        -0.003773     -0.008123      0.003297
     12.08496      1.51409     11.16139         0.002337     -0.007426      0.002658
      7.09410     17.50755      8.24356        -0.006054     -0.004603     -0.008250
      1.44070      2.52667     17.99062        -0.007075      0.006800      0.003315
     17.61239     16.55065      1.57371         0.005197      0.009313      0.003968
      7.08962      1.51740      8.24467        -0.009111      0.002307     -0.004545
     12.07853     17.51183     11.16387         0.003739      0.010579     -0.002091
      1.47683     16.55287      1.57367        -0.003689      0.008217      0.000814
     17.64823      2.52933     17.99162         0.005465      0.008607      0.005047
      7.00792      1.51354     11.16303        -0.003465     -0.006242      0.002515
     12.00077     17.50720      8.24519         0.008530     -0.003788     -0.004407
      1.47650      2.47425      1.57394        -0.001494     -0.008821      0.007797
     17.64766     16.49841     17.99081         0.005190     -0.007436      0.001172
     17.61770      1.52905      2.57384        -0.010130      0.007542     -0.000120
      1.43810     17.51722     17.07635         0.009141     -0.005332     -0.002085
      1.47137     17.49579      2.57305         0.006309     -0.001099      0.001530
     17.65008      1.50825     17.07735        -0.007281      0.002074     -0.002245
      1.43721      1.50830     17.07322         0.007774      0.003155     -0.000688
     17.61710     17.49527      2.57164        -0.009963     -0.004984     -0.000387
      1.47200      1.52944      2.57179         0.009781      0.006688     -0.001301
     17.65091     17.51690     17.07353        -0.006672     -0.003162     -0.000767
     11.05353      2.51789      8.29531         0.006353      0.006877     -0.001774
      8.01111     16.57967     11.20825         0.006791      0.005799      0.007901
     11.65236      8.04462      1.48903         0.005916     -0.000918     -0.006948
      7.05017     10.94427     17.91485        -0.015893      0.003999      0.010521
     11.07715      2.44529     11.20889        -0.004258     -0.006808      0.006156
      8.03452     16.50820      8.29491        -0.007499     -0.007341     -0.000148
      7.43680      8.04449      1.48903        -0.006818     -0.002699     -0.002353
     12.03934     10.94389     17.91613         0.013333      0.004102      0.005519
      8.01199      2.44874     11.20818         0.007487     -0.003882      0.009111
     11.05456     16.51331      8.29373         0.002283     -0.008344      0.001159
      7.43601     10.98021      1.48901        -0.004368      0.002971     -0.003230
     12.03793      8.08120     17.91508         0.014446     -0.005383      0.005797
      8.03405      2.51287      8.29454        -0.003215      0.007971     -0.000248
     11.07605     16.57494     11.20784        -0.011148      0.006758      0.006126
     11.65224     10.98018      1.48930         0.004533      0.000999     -0.003752
      7.04847      8.08135     17.91594        -0.017427     -0.005832      0.008877
 -----------------------------------------------------------------------------------
    total drift:                               -0.000303      0.000255     -0.002542


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1790.18671723 eV

  energy  without entropy=    -1790.18671723  energy(sigma->0) =    -1790.18671723
 


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


    POTLOK:  cpu time    0.4727: real time    0.4730


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


 stress matrix after NEB project (eV)
     -0.20599      0.04630     -0.03143
      0.04630     -0.29500     -0.00049
     -0.03143     -0.00049     -0.67648
  FORCES: max atom, RMS     0.026812    0.013450
  FORCE total and by dimension    0.213506    0.023263
  Stress total and by dimension    0.770288    0.676476
 writing wavefunctions
     LOOP+:  cpu time   71.8663: real time   72.0494
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.158   0.156   0.054   0.368
  2        0.158   0.156   0.054   0.368
  3        0.163   0.166   0.059   0.388
  4        0.157   0.156   0.054   0.367
  5        0.157   0.156   0.054   0.367
  6        0.156   0.156   0.054   0.367
  7        0.156   0.156   0.054   0.367
  8        0.154   0.149   0.051   0.354
  9        0.162   0.165   0.058   0.385
 10        0.157   0.155   0.054   0.366
 11        0.157   0.155   0.054   0.366
 12        0.504   0.609   8.385   9.498
 13        0.652   0.046   0.000   0.698
 14        0.650   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.697
 16        0.650   0.045   0.000   0.696
 17        0.650   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        0.650   0.045   0.000   0.696
 21        0.651   0.045   0.000   0.696
 22        0.651   0.045   0.000   0.697
 23        0.650   0.045   0.000   0.695
 24        0.653   0.046   0.000   0.699
 25        0.651   0.045   0.000   0.696
 26        0.651   0.045   0.000   0.696
 27        0.650   0.045   0.000   0.695
 28        0.653   0.046   0.000   0.699
 29        0.651   0.045   0.000   0.697
 30        0.651   0.045   0.000   0.696
 31        0.650   0.045   0.000   0.695
 32        0.653   0.046   0.000   0.699
 33        0.651   0.045   0.000   0.696
 34        0.651   0.045   0.000   0.696
 35        0.653   0.046   0.000   0.699
 36        0.650   0.045   0.000   0.695
 37        0.646   0.047   0.000   0.693
 38        0.648   0.047   0.000   0.695
 39        0.645   0.047   0.000   0.693
 40        0.648   0.047   0.000   0.695
 41        0.645   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        0.648   0.047   0.000   0.695
 46        0.647   0.047   0.000   0.694
 47        0.647   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.694
 49        0.647   0.047   0.000   0.694
 50        0.648   0.047   0.000   0.695
 51        0.648   0.047   0.000   0.694
 52        0.647   0.047   0.000   0.694
 53        0.648   0.047   0.000   0.695
 54        0.647   0.047   0.000   0.694
 55        0.647   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.694
 57        0.647   0.047   0.000   0.694
 58        0.648   0.047   0.000   0.695
 59        0.647   0.047   0.000   0.694
 60        0.648   0.047   0.000   0.694
 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   0.693
 76        0.647   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.646   0.048   0.000   0.694
 80        0.647   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.695
 82        0.648   0.047   0.000   0.695
 83        0.646   0.048   0.000   0.694
 84        0.647   0.047   0.000   0.694
 85        0.858   1.763   0.000   2.621
 86        0.861   1.775   0.000   2.636
 87        0.858   1.763   0.000   2.621
 88        0.861   1.775   0.000   2.636
 89        0.858   1.763   0.000   2.621
 90        0.861   1.775   0.000   2.636
 91        0.861   1.775   0.000   2.636
 92        0.858   1.763   0.000   2.621
 93        0.860   1.771   0.000   2.631
 94        0.859   1.766   0.000   2.625
 95        0.858   1.763   0.000   2.621
 96        0.861   1.774   0.000   2.636
 97        0.860   1.770   0.000   2.631
 98        0.859   1.766   0.000   2.625
 99        0.861   1.774   0.000   2.636
100        0.858   1.763   0.000   2.621
101        0.860   1.771   0.000   2.631
102        0.859   1.766   0.000   2.625
103        0.858   1.763   0.000   2.621
104        0.861   1.774   0.000   2.636
105        0.859   1.766   0.000   2.625
106        0.860   1.771   0.000   2.631
107        0.858   1.763   0.000   2.621
108        0.861   1.774   0.000   2.636
109        0.865   1.779   0.000   2.645
110        0.864   1.777   0.000   2.641
111        0.865   1.779   0.000   2.645
112        0.864   1.777   0.000   2.641
113        0.864   1.777   0.000   2.641
114        0.865   1.779   0.000   2.645
115        0.865   1.779   0.000   2.645
116        0.864   1.777   0.000   2.641
117        0.865   1.778   0.000   2.643
118        0.864   1.778   0.000   2.642
119        0.862   1.771   0.000   2.634
120        0.867   1.786   0.000   2.653
121        0.865   1.778   0.000   2.643
122        0.864   1.778   0.000   2.642
123        0.863   1.772   0.000   2.634
124        0.867   1.786   0.000   2.653
125        0.864   1.778   0.000   2.642
126        0.865   1.778   0.000   2.643
127        0.862   1.771   0.000   2.634
128        0.867   1.786   0.000   2.653
129        0.865   1.778   0.000   2.643
130        0.864   1.778   0.000   2.642
131        0.867   1.786   0.000   2.653
132        0.863   1.771   0.000   2.634
133        0.858   1.790   0.000   2.648
134        0.861   1.800   0.000   2.662
135        0.858   1.790   0.000   2.648
136        0.861   1.800   0.000   2.662
137        0.858   1.790   0.000   2.648
138        0.861   1.800   0.000   2.662
139        0.858   1.790   0.000   2.648
140        0.861   1.800   0.000   2.662
141        0.860   1.798   0.000   2.658
142        0.860   1.795   0.000   2.655
143        0.858   1.791   0.000   2.649
144        0.862   1.801   0.000   2.663
145        0.860   1.795   0.000   2.655
146        0.860   1.798   0.000   2.658
147        0.862   1.801   0.000   2.663
148        0.858   1.791   0.000   2.649
149        0.860   1.798   0.000   2.658
150        0.860   1.795   0.000   2.655
151        0.858   1.791   0.000   2.649
152        0.861   1.801   0.000   2.663
153        0.860   1.795   0.000   2.655
154        0.860   1.798   0.000   2.658
155        0.858   1.791   0.000   2.649
156        0.862   1.801   0.000   2.663
157        0.865   1.770   0.000   2.634
158        0.868   1.775   0.000   2.643
159        0.865   1.770   0.000   2.634
160        0.867   1.775   0.000   2.643
161        0.865   1.770   0.000   2.634
162        0.867   1.775   0.000   2.643
163        0.865   1.770   0.000   2.634
164        0.867   1.775   0.000   2.643
165        0.867   1.771   0.000   2.638
166        0.867   1.771   0.000   2.637
167        0.867   1.770   0.000   2.636
168        0.867   1.773   0.000   2.640
169        0.867   1.771   0.000   2.637
170        0.867   1.771   0.000   2.638
171        0.867   1.773   0.000   2.640
172        0.867   1.770   0.000   2.636
173        0.867   1.772   0.000   2.639
174        0.867   1.771   0.000   2.637
175        0.867   1.770   0.000   2.636
176        0.867   1.773   0.000   2.640
177        0.867   1.771   0.000   2.637
178        0.867   1.772   0.000   2.639
179        0.867   1.770   0.000   2.636
180        0.867   1.773   0.000   2.640
181        0.866   1.768   0.000   2.635
182        0.868   1.776   0.000   2.644
183        0.867   1.768   0.000   2.635
184        0.868   1.776   0.000   2.644
185        0.868   1.776   0.000   2.644
186        0.866   1.768   0.000   2.635
187        0.866   1.768   0.000   2.635
188        0.868   1.776   0.000   2.644
189        0.867   1.773   0.000   2.640
190        0.867   1.772   0.000   2.639
191        0.866   1.770   0.000   2.636
192        0.867   1.773   0.000   2.640
193        0.867   1.772   0.000   2.639
194        0.867   1.773   0.000   2.640
195        0.866   1.770   0.000   2.636
196        0.867   1.773   0.000   2.640
197        0.867   1.772   0.000   2.639
198        0.867   1.773   0.000   2.640
199        0.866   1.770   0.000   2.636
200        0.867   1.773   0.000   2.640
201        0.867   1.773   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.866   1.770   0.000   2.636
204        0.867   1.773   0.000   2.640
205        1.233   2.624   0.000   3.857
206        1.244   2.626   0.000   3.870
207        1.233   2.624   0.000   3.857
208        1.244   2.626   0.000   3.870
209        1.233   2.624   0.000   3.857
210        1.244   2.626   0.000   3.870
211        1.233   2.624   0.000   3.857
212        1.244   2.626   0.000   3.870
213        1.243   2.617   0.000   3.860
214        1.244   2.618   0.000   3.862
215        1.243   2.616   0.000   3.859
216        1.244   2.621   0.000   3.865
217        1.244   2.618   0.000   3.862
218        1.243   2.617   0.000   3.860
219        1.244   2.621   0.000   3.865
220        1.243   2.616   0.000   3.859
221        1.243   2.618   0.000   3.861
222        1.244   2.618   0.000   3.862
223        1.243   2.616   0.000   3.859
224        1.244   2.621   0.000   3.865
225        1.244   2.618   0.000   3.862
226        1.243   2.617   0.000   3.861
227        1.243   2.616   0.000   3.859
228        1.244   2.621   0.000   3.865
229        1.243   2.614   0.000   3.857
230        1.244   2.625   0.000   3.869
231        1.243   2.614   0.000   3.857
232        1.244   2.625   0.000   3.869
233        1.244   2.625   0.000   3.869
234        1.243   2.614   0.000   3.857
235        1.243   2.614   0.000   3.857
236        1.244   2.625   0.000   3.869
237        1.244   2.618   0.000   3.862
238        1.243   2.618   0.000   3.861
239        1.244   2.622   0.000   3.866
240        1.245   2.621   0.000   3.866
241        1.243   2.618   0.000   3.861
242        1.244   2.618   0.000   3.862
243        1.244   2.622   0.000   3.866
244        1.245   2.621   0.000   3.866
245        1.243   2.618   0.000   3.861
246        1.244   2.618   0.000   3.862
247        1.244   2.622   0.000   3.866
248        1.245   2.621   0.000   3.866
249        1.244   2.618   0.000   3.862
250        1.243   2.618   0.000   3.861
251        1.244   2.622   0.000   3.866
252        1.245   2.621   0.000   3.866
------------------------------------------------
tot      212.236 344.715   8.986 565.937
 

 total amount of memory used by VASP on root node   149684. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      45191. kBytes
   fftplans  :      15529. kBytes
   grid      :      33841. kBytes
   one-center:        202. kBytes
   wavefun   :      24921. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      171.996
                            User time (sec):      169.228
                          System time (sec):        2.767
                         Elapsed time (sec):      174.706
  
                   Maximum memory used (kb):      494404.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87277
                          Major page faults:            8
                 Voluntary context switches:         7014
