 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.24  07:07:05
 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 Na_pv 19Sep2006               
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  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=           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=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  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 Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  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 Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  3       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  6       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  7       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
 
 
 POSCAR: Na Mg Cu  H  C  N Cl                    
  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: Na Mg Cu  H  C  N Cl                    
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.986  0.984  0.367- 208 2.69
   2  0.368  0.004  0.987- 209 2.67
   3  0.986  0.366  0.986- 210 2.70
   4  0.862  0.999  0.504- 115 2.11 118 2.11 112 2.16 117 2.17 208 2.60
   5  0.138  0.999  0.504- 116 2.12 113 2.12 114 2.15 119 2.15 208 2.60
   6  0.502  0.139  0.002- 124 2.11 121 2.11 122 2.14 127 2.15 209 2.52  13 3.60  14 3.62
   7  0.000  0.503  0.864- 131 2.11 134 2.11 128 2.17 133 2.17 210 2.59
   8  0.001  0.502  0.140- 129 2.12 132 2.12 130 2.15 135 2.15 210 2.60  12 3.65
   9  0.000  0.862  0.504- 136 2.13 141 2.13 142 2.19 139 2.19 208 2.58
  10  0.001  0.136  0.504- 143 2.10 138 2.10 137 2.13 140 2.13 208 2.61
  11  0.863  0.501  0.002- 147 2.11 150 2.11 149 2.16 144 2.17 210 2.59
  12  0.137  0.501  0.002- 148 2.12 145 2.12 151 2.14 146 2.15 210 2.59   8 3.65
  13  0.501  0.001  0.134- 155 2.12 158 2.13 157 2.15 152 2.16 209 2.49   6 3.60
  14  0.502  0.001  0.870- 156 2.11 153 2.12 154 2.17 159 2.19 209 2.49   6 3.62
  15  0.501  0.859  0.002- 126 2.02 123 2.02 120 2.04 125 2.04
  16  0.890  0.732  0.270-  40 1.09
  17  0.109  0.271  0.730-  41 1.09
  18  0.105  0.267  0.270-  42 1.09
  19  0.887  0.729  0.731-  43 1.09
  20  0.113  0.729  0.731-  44 1.09
  21  0.896  0.267  0.270-  45 1.09
  22  0.891  0.270  0.730-  46 1.09
  23  0.109  0.733  0.270-  47 1.09
  24  0.273  0.892  0.735-  48 1.09
  25  0.732  0.108  0.272-  49 1.09
  26  0.268  0.107  0.270-  50 1.09
  27  0.727  0.891  0.734-  51 1.09
  28  0.727  0.112  0.729-  52 1.09
  29  0.269  0.896  0.265-  53 1.09
  30  0.729  0.894  0.267-  54 1.09
  31  0.272  0.111  0.731-  55 1.09
  32  0.729  0.271  0.892-  56 1.09
  33  0.271  0.730  0.108-  57 1.09
  34  0.268  0.269  0.109-  58 1.09
  35  0.728  0.728  0.894-  59 1.09
  36  0.729  0.729  0.108-  60 1.09
  37  0.270  0.271  0.893-  61 1.09
  38  0.273  0.728  0.894-  62 1.09
  39  0.732  0.270  0.110-  63 1.09
  40  0.843  0.755  0.246-  16 1.09 108 1.40  88 1.40
  41  0.157  0.248  0.754-  17 1.09 109 1.40  89 1.40
  42  0.153  0.244  0.247-  18 1.09 106 1.40  90 1.40
  43  0.840  0.752  0.755-  19 1.09 107 1.40  91 1.40
  44  0.160  0.752  0.755-  20 1.09 110 1.40  92 1.40
  45  0.848  0.245  0.247-  21 1.09 111 1.40  93 1.40
  46  0.843  0.248  0.753-  22 1.09 104 1.40  94 1.40
  47  0.157  0.756  0.246-  23 1.09 105 1.40  95 1.40
  48  0.250  0.844  0.757-  24 1.09  92 1.40  96 1.40
  49  0.755  0.155  0.248-  25 1.09  97 1.40  93 1.40
  50  0.244  0.154  0.247-  26 1.09  90 1.40  98 1.40
  51  0.750  0.843  0.757-  27 1.09  91 1.40  99 1.40
  52  0.751  0.159  0.752-  28 1.09 100 1.40  94 1.40
  53  0.246  0.848  0.243-  29 1.09  95 1.40 101 1.40
  54  0.752  0.846  0.244-  30 1.09  88 1.40 102 1.40
  55  0.248  0.158  0.754-  31 1.09 103 1.40  89 1.40
  56  0.752  0.248  0.844-  32 1.09 100 1.40 104 1.40
  57  0.247  0.754  0.155-  33 1.09 105 1.40 101 1.40
  58  0.244  0.245  0.156-  34 1.09  98 1.40 106 1.40
  59  0.750  0.752  0.847-  35 1.09  99 1.40 107 1.40
  60  0.752  0.753  0.155-  36 1.09 108 1.40 102 1.40
  61  0.247  0.248  0.845-  37 1.09 103 1.40 109 1.40
  62  0.250  0.751  0.847-  38 1.09  96 1.40 110 1.40
  63  0.755  0.246  0.157-  39 1.09  97 1.40 111 1.40
  64  0.846  0.848  0.337- 160 1.36 187 1.36  88 1.46
  65  0.156  0.155  0.661- 186 1.35 161 1.35  89 1.46
  66  0.151  0.151  0.339- 185 1.35 162 1.35  90 1.46
  67  0.843  0.845  0.662- 163 1.35 184 1.35  91 1.46
  68  0.157  0.845  0.663- 164 1.35 189 1.35  92 1.46
  69  0.850  0.150  0.339- 165 1.35 188 1.35  93 1.46
  70  0.844  0.155  0.660- 191 1.35 166 1.35  94 1.46
  71  0.153  0.850  0.337- 190 1.35 167 1.36  95 1.47
  72  0.341  0.845  0.854- 207 1.35 168 1.36  96 1.47
  73  0.661  0.155  0.157- 169 1.35 206 1.35  97 1.46
  74  0.336  0.152  0.153- 170 1.35 205 1.35  98 1.46
  75  0.658  0.844  0.851- 204 1.35 171 1.36  99 1.46
  76  0.658  0.157  0.845- 172 1.35 201 1.35 100 1.46
  77  0.339  0.848  0.148- 200 1.35 173 1.36 101 1.47
  78  0.659  0.846  0.151- 203 1.35 174 1.36 102 1.46
  79  0.338  0.154  0.849- 202 1.35 175 1.35 103 1.46
  80  0.847  0.339  0.848- 176 1.35 197 1.36 104 1.46
  81  0.155  0.661  0.155- 196 1.35 177 1.35 105 1.46
  82  0.151  0.337  0.154- 199 1.35 178 1.35 106 1.46
  83  0.844  0.659  0.847- 179 1.35 198 1.35 107 1.46
  84  0.845  0.661  0.155- 195 1.35 180 1.35 108 1.46
  85  0.152  0.338  0.849- 181 1.35 194 1.36 109 1.46
  86  0.157  0.659  0.847- 182 1.35 193 1.35 110 1.46
  87  0.851  0.336  0.153- 192 1.35 183 1.36 111 1.46
  88  0.813  0.816  0.275-  40 1.40  54 1.40  64 1.46
  89  0.188  0.188  0.723-  55 1.40  41 1.40  65 1.46
  90  0.183  0.184  0.277-  50 1.40  42 1.40  66 1.46
  91  0.810  0.813  0.725-  43 1.40  51 1.40  67 1.46
  92  0.190  0.813  0.725-  44 1.40  48 1.40  68 1.46
  93  0.817  0.185  0.278-  49 1.40  45 1.40  69 1.46
  94  0.812  0.188  0.722-  52 1.40  46 1.40  70 1.46
  95  0.186  0.817  0.275-  47 1.40  53 1.40  71 1.47
  96  0.280  0.813  0.818-  62 1.40  48 1.40  72 1.47
  97  0.724  0.186  0.188-  49 1.40  63 1.40  73 1.46
  98  0.275  0.185  0.186-  50 1.40  58 1.40  74 1.46
  99  0.720  0.812  0.817-  59 1.40  51 1.40  75 1.46
 100  0.721  0.189  0.813-  52 1.40  56 1.40  76 1.46
 101  0.277  0.816  0.183-  57 1.40  53 1.40  77 1.47
 102  0.722  0.814  0.184-  60 1.40  54 1.40  78 1.46
 103  0.278  0.188  0.815-  55 1.40  61 1.40  79 1.46
 104  0.813  0.278  0.814-  46 1.40  56 1.40  80 1.46
 105  0.187  0.724  0.186-  57 1.40  47 1.40  81 1.46
 106  0.183  0.275  0.186-  42 1.40  58 1.40  82 1.46
 107  0.811  0.722  0.815-  43 1.40  59 1.40  83 1.46
 108  0.813  0.724  0.186-  40 1.40  60 1.40  84 1.46
 109  0.187  0.278  0.815-  41 1.40  61 1.40  85 1.46
 110  0.190  0.721  0.815-  44 1.40  62 1.40  86 1.46
 111  0.817  0.275  0.187-  45 1.40  63 1.40  87 1.46
 112  0.868  0.919  0.422- 160 1.33 139 1.36   4 2.16
 113  0.135  0.083  0.577- 161 1.32 138 1.35   5 2.12
 114  0.130  0.079  0.423- 162 1.32 137 1.35   5 2.15
 115  0.864  0.915  0.577- 163 1.32 136 1.35   4 2.11
 116  0.136  0.915  0.577- 164 1.32 141 1.35   5 2.12
 117  0.874  0.076  0.419- 165 1.33 140 1.35   4 2.17
 118  0.864  0.085  0.575- 166 1.32 143 1.35   4 2.11
 119  0.132  0.920  0.422- 167 1.32 142 1.35   5 2.15
 120  0.426  0.863  0.925- 168 1.32 159 1.35  15 2.04
 121  0.575  0.137  0.087- 169 1.32 158 1.35   6 2.11
 122  0.420  0.130  0.081- 170 1.33 157 1.35   6 2.14
 123  0.574  0.864  0.923- 171 1.32 156 1.35  15 2.02
 124  0.574  0.137  0.917- 172 1.32 153 1.35   6 2.11
 125  0.424  0.866  0.077- 173 1.32 152 1.35  15 2.04
 126  0.573  0.864  0.081- 174 1.32 155 1.35  15 2.02
 127  0.420  0.132  0.923- 175 1.32 154 1.35   6 2.15
 128  0.920  0.421  0.870- 176 1.33 149 1.35   7 2.17
 129  0.084  0.577  0.136- 177 1.32 148 1.35   8 2.12
 130  0.080  0.422  0.133- 178 1.32 151 1.35   8 2.15
 131  0.916  0.576  0.867- 179 1.32 150 1.35   7 2.11
 132  0.916  0.575  0.137- 180 1.32 147 1.35   8 2.12
 133  0.078  0.418  0.875- 181 1.33 146 1.35   7 2.17
 134  0.086  0.574  0.866- 182 1.32 145 1.35   7 2.11
 135  0.922  0.421  0.134- 183 1.32 144 1.35   8 2.15
 136  0.915  0.864  0.578- 184 1.32 115 1.35   9 2.13
 137  0.080  0.129  0.423- 185 1.32 114 1.35  10 2.13
 138  0.084  0.133  0.577- 186 1.32 113 1.35  10 2.10
 139  0.919  0.869  0.421- 187 1.33 112 1.36   9 2.19
 140  0.922  0.129  0.422- 188 1.32 117 1.35  10 2.13
 141  0.087  0.864  0.577- 189 1.32 116 1.35   9 2.13
 142  0.079  0.872  0.419- 190 1.33 119 1.35   9 2.19
 143  0.916  0.134  0.576- 191 1.32 118 1.35  10 2.10
 144  0.875  0.417  0.079- 192 1.33 135 1.35  11 2.17
 145  0.136  0.574  0.917- 193 1.32 134 1.35  12 2.12
 146  0.131  0.420  0.923- 194 1.32 133 1.35  12 2.15
 147  0.864  0.574  0.087- 195 1.32 132 1.35  11 2.11
 148  0.135  0.576  0.086- 196 1.32 129 1.35  12 2.12
 149  0.869  0.421  0.921- 197 1.33 128 1.35  11 2.16
 150  0.865  0.575  0.918- 198 1.32 131 1.35  11 2.11
 151  0.130  0.421  0.082- 199 1.33 130 1.35  12 2.14
 152  0.421  0.921  0.123- 200 1.33 125 1.35  13 2.16
 153  0.574  0.086  0.867- 201 1.32 124 1.35  14 2.12
 154  0.418  0.079  0.875- 202 1.33 127 1.35  14 2.17
 155  0.573  0.915  0.131- 203 1.32 126 1.35  13 2.12
 156  0.573  0.915  0.873- 204 1.32 123 1.35  14 2.11
 157  0.420  0.080  0.132- 205 1.32 122 1.35  13 2.15
 158  0.576  0.085  0.137- 206 1.32 121 1.35  13 2.13
 159  0.419  0.921  0.883- 207 1.33 120 1.35  14 2.19
 160  0.822  0.907  0.370- 112 1.33  64 1.36
 161  0.181  0.096  0.630- 113 1.32  65 1.35
 162  0.176  0.091  0.370- 114 1.32  66 1.35
 163  0.819  0.904  0.630- 115 1.32  67 1.35
 164  0.181  0.904  0.630- 116 1.32  68 1.35
 165  0.829  0.089  0.367- 117 1.33  69 1.35
 166  0.819  0.097  0.628- 118 1.32  70 1.35
 167  0.178  0.908  0.371- 119 1.32  71 1.36
 168  0.378  0.816  0.908- 120 1.32  72 1.36
 169  0.628  0.181  0.099- 121 1.32  73 1.35
 170  0.368  0.176  0.093- 122 1.33  74 1.35
 171  0.626  0.819  0.911- 123 1.32  75 1.36
 172  0.626  0.182  0.904- 124 1.32  76 1.35
 173  0.373  0.820  0.092- 125 1.32  77 1.36
 174  0.626  0.820  0.093- 126 1.32  78 1.36
 175  0.371  0.179  0.908- 127 1.32  79 1.35
 176  0.907  0.370  0.824- 128 1.33  80 1.35
 177  0.096  0.630  0.180- 129 1.32  81 1.35
 178  0.092  0.369  0.179- 130 1.32  82 1.35
 179  0.903  0.628  0.822- 131 1.32  83 1.35
 180  0.904  0.629  0.180- 132 1.32  84 1.35
 181  0.090  0.367  0.828- 133 1.33  85 1.35
 182  0.098  0.627  0.821- 134 1.32  86 1.35
 183  0.908  0.371  0.180- 135 1.32  87 1.36
 184  0.902  0.820  0.630- 136 1.32  67 1.35
 185  0.091  0.174  0.371- 137 1.32  66 1.35
 186  0.096  0.179  0.629- 138 1.32  65 1.35
 187  0.907  0.824  0.368- 139 1.33  64 1.36
 188  0.908  0.176  0.372- 140 1.32  69 1.35
 189  0.099  0.819  0.630- 141 1.32  68 1.35
 190  0.091  0.828  0.366- 142 1.33  71 1.35
 191  0.904  0.179  0.629- 143 1.32  70 1.35
 192  0.830  0.364  0.091- 144 1.33  87 1.35
 193  0.181  0.627  0.906- 145 1.32  86 1.35
 194  0.178  0.371  0.908- 146 1.32  85 1.36
 195  0.819  0.626  0.097- 147 1.32  84 1.35
 196  0.180  0.628  0.096- 148 1.32  81 1.35
 197  0.823  0.370  0.908- 149 1.33  80 1.36
 198  0.820  0.627  0.907- 150 1.32  83 1.35
 199  0.174  0.368  0.093- 151 1.33  82 1.35
 200  0.367  0.911  0.168- 152 1.33  77 1.35
 201  0.626  0.098  0.821- 153 1.32  76 1.35
 202  0.367  0.092  0.828- 154 1.33  79 1.35
 203  0.627  0.905  0.175- 155 1.32  78 1.35
 204  0.625  0.903  0.828- 156 1.32  75 1.35
 205  0.368  0.093  0.178- 157 1.32  74 1.35
 206  0.629  0.096  0.181- 158 1.32  73 1.35
 207  0.366  0.910  0.838- 159 1.33  72 1.35
 208  0.000  0.998  0.508-   9 2.58   5 2.60   4 2.60  10 2.61   1 2.69
 209  0.509  0.006  0.002-  14 2.49  13 2.49   6 2.52   2 2.67
 210  0.000  0.506  0.002-  11 2.59  12 2.59   7 2.59   8 2.60   3 2.70
 

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 =    210
   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=  18013
   dimension x,y,z NGX =   140 NGY =  144 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  288 NGZF=  280
   support grid    NGXF=   280 NGYF=  288 NGZF=  280
   ions per type =               3  11   1  24  72  96   3
 NGX,Y,Z   is equivalent  to a cutoff of  12.35, 12.63, 12.36 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.70, 25.25, 24.72 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   140 NGY =  141 NGZ =  140
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Cu  H  C  N Cl                    

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.04 35.25 35.02*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000   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=  -0.812E-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 =  22.99 24.30 63.55  1.00 12.01 14.00 35.45
  Ionic Valenz
   ZVAL   =   7.00  2.00 11.00  1.00  4.00  5.00  7.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     867.0000    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.               =      32.05       216.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.826833  1.562488  9.301666  0.683653
  Thomas-Fermi vector in A             =   1.938933
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          106
 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 :     6729.61
      direct lattice vectors                 reciprocal lattice vectors
    18.846691901  0.003318944  0.006362757     0.053059717 -0.000009284 -0.000017927
     0.003318468 18.959883055  0.003491862    -0.000009285  0.052742945 -0.000009789
     0.006363580  0.003496388 18.832983391    -0.000017925 -0.000009776  0.053098340

  length of vectors
    18.846693267 18.959883667 18.832984791     0.053059721  0.052742947  0.053098344


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6729.61
      direct lattice vectors                 reciprocal lattice vectors
    18.846691901  0.003318944  0.006362757     0.053059717 -0.000009284 -0.000017927
     0.003318468 18.959883055  0.003491862    -0.000009285  0.052742945 -0.000009789
     0.006363580  0.003496388 18.832983391    -0.000017925 -0.000009776  0.053098340

  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) 
   0.98573533  0.98386237  0.36694943
   0.36785221  0.00434336  0.98660705
   0.98616801  0.36556981  0.98564090
   0.86240644  0.99911092  0.50381311
   0.13776683  0.99932325  0.50361558
   0.50193174  0.13901486  0.00248877
   0.00021666  0.50255573  0.86414422
   0.00055569  0.50244188  0.13983297
   0.00021387  0.86203941  0.50420628
   0.00058125  0.13591315  0.50354060
   0.86302114  0.50133688  0.00201233
   0.13749480  0.50113207  0.00233820
   0.50144946  0.00095659  0.13410653
   0.50175544  0.00051487  0.87027240
   0.50134499  0.85947570  0.00208352
   0.89042171  0.73176510  0.26997418
   0.10940459  0.27101244  0.73011414
   0.10534595  0.26716963  0.27040999
   0.88743967  0.72900663  0.73052833
   0.11303532  0.72903617  0.73055367
   0.89566991  0.26706562  0.27011751
   0.89101781  0.27049697  0.72982468
   0.10946962  0.73267026  0.27005308
   0.27301525  0.89153314  0.73499400
   0.73152584  0.10841167  0.27155745
   0.26774981  0.10681594  0.26988413
   0.72655736  0.89082101  0.73404761
   0.72741524  0.11156013  0.72896746
   0.26925781  0.89570798  0.26536948
   0.72916761  0.89355178  0.26674427
   0.27169454  0.11078042  0.73058071
   0.72870163  0.27143965  0.89164288
   0.27081625  0.73021305  0.10787495
   0.26760276  0.26855659  0.10875970
   0.72771028  0.72820161  0.89446566
   0.72883302  0.72939917  0.10814196
   0.26983864  0.27072057  0.89349719
   0.27271656  0.72750017  0.89427650
   0.73165375  0.26974407  0.11032733
   0.84315692  0.75480956  0.24616065
   0.15699257  0.24826441  0.75358980
   0.15287553  0.24429472  0.24692074
   0.84030409  0.75210447  0.75457758
   0.16012315  0.75212120  0.75467198
   0.84759140  0.24470573  0.24735606
   0.84315461  0.24798934  0.75300546
   0.15659544  0.75584432  0.24604515
   0.25005457  0.84365670  0.75725459
   0.75518052  0.15543533  0.24823216
   0.24431866  0.15403399  0.24676109
   0.74976912  0.84317326  0.75654371
   0.75100852  0.15853193  0.75237564
   0.24645537  0.84766616  0.24334232
   0.75241787  0.84583635  0.24440467
   0.24843028  0.15804370  0.75376148
   0.75184626  0.24848697  0.84396445
   0.24736869  0.75449874  0.15475570
   0.24416402  0.24501544  0.15603427
   0.75045619  0.75168018  0.84684725
   0.75223401  0.75345038  0.15511737
   0.24725118  0.24804496  0.84544017
   0.24993340  0.75131685  0.84684598
   0.75534214  0.24627749  0.15749252
   0.84628629  0.84844043  0.33745491
   0.15576093  0.15539664  0.66096040
   0.15089887  0.15051700  0.33878882
   0.84279411  0.84497340  0.66238135
   0.15749126  0.84508753  0.66256932
   0.85018931  0.15049114  0.33859717
   0.84430909  0.15544029  0.66013785
   0.15254169  0.85029358  0.33661742
   0.34063127  0.84538522  0.85359926
   0.66107716  0.15517490  0.15674638
   0.33648771  0.15194858  0.15329746
   0.65787247  0.84432164  0.85147082
   0.65834575  0.15680629  0.84546422
   0.33858198  0.84830836  0.14844454
   0.65904841  0.84557717  0.15111063
   0.33843313  0.15410104  0.84915535
   0.84673757  0.33878248  0.84757944
   0.15502765  0.66145362  0.15505424
   0.15051686  0.33673432  0.15363028
   0.84379583  0.65939420  0.84730116
   0.84493560  0.66054381  0.15511708
   0.15237123  0.33832726  0.84915962
   0.15703209  0.65869753  0.84680215
   0.85060961  0.33639714  0.15342567
   0.81305784  0.81588630  0.27530836
   0.18799074  0.18826581  0.72311997
   0.18341456  0.18384518  0.27692325
   0.80996913  0.81288406  0.72504221
   0.19015619  0.81318922  0.72542360
   0.81679593  0.18450053  0.27759588
   0.81205278  0.18820206  0.72237763
   0.18617640  0.81734742  0.27475367
   0.27977626  0.81268755  0.81811372
   0.72441805  0.18640187  0.18821340
   0.27452098  0.18459807  0.18621737
   0.71996730  0.81243657  0.81747017
   0.72090420  0.18875984  0.81309815
   0.27691365  0.81616066  0.18311587
   0.72197101  0.81445913  0.18419239
   0.27782119  0.18787449  0.81498114
   0.81306407  0.27794874  0.81395633
   0.18712472  0.72443582  0.18606026
   0.18321848  0.27480077  0.18633875
   0.81071660  0.72158715  0.81548906
   0.81278269  0.72361322  0.18603434
   0.18651081  0.27798704  0.81490873
   0.18984120  0.72119060  0.81528208
   0.81700739  0.27531999  0.18695605
   0.86811695  0.91922046  0.42224200
   0.13528411  0.08347899  0.57749627
   0.13045474  0.07856164  0.42256373
   0.86443279  0.91521462  0.57742068
   0.13616500  0.91501565  0.57729454
   0.87412149  0.07608076  0.41943660
   0.86408413  0.08465454  0.57541847
   0.13161567  0.92044542  0.42203289
   0.42555740  0.86300760  0.92508491
   0.57498849  0.13697906  0.08714834
   0.41989131  0.13048833  0.08090607
   0.57399451  0.86365123  0.92342417
   0.57381054  0.13728830  0.91677984
   0.42375618  0.86644854  0.07740134
   0.57346183  0.86360993  0.08104800
   0.42033196  0.13219266  0.92312267
   0.91993254  0.42104343  0.87021191
   0.08448795  0.57652742  0.13647170
   0.08001252  0.42165649  0.13348329
   0.91559321  0.57555418  0.86695688
   0.91551338  0.57539344  0.13702904
   0.07761075  0.41835882  0.87463016
   0.08608062  0.57411097  0.86586375
   0.92163773  0.42103814  0.13365889
   0.91458097  0.86431254  0.57768079
   0.07974187  0.12872263  0.42310042
   0.08433860  0.13343868  0.57726953
   0.91920619  0.86885906  0.42127672
   0.92205010  0.12895612  0.42238730
   0.08652986  0.86361530  0.57710526
   0.07863807  0.87240271  0.41917328
   0.91570233  0.13394422  0.57606411
   0.87504165  0.41736853  0.07928404
   0.13593354  0.57412071  0.91730025
   0.13071169  0.42029583  0.92279807
   0.86415388  0.57364686  0.08712791
   0.13520320  0.57569453  0.08587484
   0.86922796  0.42069163  0.92123643
   0.86514501  0.57488696  0.91783641
   0.12979902  0.42064882  0.08202552
   0.42061860  0.92120891  0.12318584
   0.57378125  0.08631727  0.86667775
   0.41802184  0.07908767  0.87508780
   0.57318081  0.91515760  0.13057450
   0.57270257  0.91452233  0.87314805
   0.42020502  0.08030136  0.13183869
   0.57574334  0.08537508  0.13660759
   0.41911671  0.92073672  0.88330871
   0.82227974  0.90745162  0.37019410
   0.18056723  0.09616777  0.62951817
   0.17552169  0.09104295  0.37002769
   0.81907060  0.90411946  0.62989284
   0.18098020  0.90441041  0.63026607
   0.82864679  0.08855047  0.36698425
   0.81885213  0.09707485  0.62764835
   0.17812341  0.90771824  0.37098036
   0.37752912  0.81562856  0.90803297
   0.62790809  0.18115147  0.09877788
   0.36774800  0.17576867  0.09325375
   0.62638592  0.81939088  0.91119463
   0.62621180  0.18187081  0.90446373
   0.37315109  0.82047030  0.09171360
   0.62637150  0.81971695  0.09256485
   0.37099916  0.17939268  0.90794393
   0.90691032  0.37000805  0.82387358
   0.09586683  0.62979140  0.18031561
   0.09178462  0.36946380  0.17875638
   0.90328335  0.62802797  0.82230783
   0.90447945  0.62933871  0.18010091
   0.09014749  0.36707955  0.82812183
   0.09823551  0.62666539  0.82125208
   0.90751794  0.37094835  0.18039311
   0.90203882  0.81987489  0.63039973
   0.09135666  0.17423259  0.37101877
   0.09608174  0.17897218  0.62907843
   0.90655007  0.82432697  0.36843729
   0.90825260  0.17586520  0.37236198
   0.09887579  0.81938316  0.63004780
   0.09072808  0.82812905  0.36577163
   0.90435164  0.17873109  0.62861213
   0.83016022  0.36440562  0.09063330
   0.18079209  0.62659146  0.90639445
   0.17779786  0.37073726  0.90802895
   0.81948763  0.62648379  0.09744490
   0.17986343  0.62840766  0.09648239
   0.82317973  0.36950822  0.90813822
   0.81972851  0.62687410  0.90657996
   0.17435075  0.36775146  0.09345022
   0.36734026  0.91071466  0.16799530
   0.62631037  0.09758863  0.82149460
   0.36681682  0.09187484  0.82840116
   0.62650280  0.90464215  0.17486103
   0.62500281  0.90323140  0.82770950
   0.36837033  0.09268181  0.17762043
   0.62923361  0.09582916  0.18073248
   0.36570688  0.91040886  0.83818924
   0.00012215  0.99821934  0.50842043
   0.50881270  0.00620964  0.00208522
   0.00025411  0.50620371  0.00173317
 
 position of ions in cartesian coordinates  (Angst):
  18.58345000 18.65847000  6.92046000
   6.93909000  0.08702000 18.58311000
  18.59349000  6.93788000 18.57011000
  16.26003000 18.94765000  9.49728000
   2.60297000 18.94927000  9.48895000
   9.46023000  2.63738000  0.05055000
   0.01125000  9.53142000 16.27617000
   0.01303000  9.52673000  2.63523000
   0.01010000 16.34593000  9.49872000
   0.01461000  2.57866000  9.48365000
  16.26677000  9.50816000  0.04514000
   2.59300000  9.50187000  0.04666000
   9.45152000  0.02027000  2.52882000
   9.46197000  0.01447000 16.39302000
   9.45156000 16.29723000  0.04543000
  16.78565000 13.87808000  5.09264000
   2.06746000  5.14128000 13.75187000
   1.98803000  5.06680000  5.09423000
  16.73237000 13.82738000 13.76622000
   2.13741000 13.82537000 13.76177000
  16.88302000  5.06745000  5.09375000
  16.79828000  5.13410000 13.75139000
   2.06729000 13.89265000  5.08916000
   5.15307000 16.90684000 13.84698000
  13.78893000  2.05885000  5.11927000
   5.04827000  2.02705000  5.08480000
  13.70083000 16.89484000 13.83204000
  13.71438000  2.12013000 13.73365000
   5.07928000 16.98434000  5.00254000
  13.74706000 16.94499000  5.03135000
   5.12556000  2.10384000 13.76113000
  13.74019000  5.15200000 16.79788000
   5.10710000 13.84603000  2.03588000
   5.04501000  5.09307000  2.05091000
  13.72304000 13.81216000 16.85263000
  13.73920000 13.83212000  2.04382000
   5.09215000  5.13685000 16.82988000
   5.14791000 13.79735000 16.84617000
  13.79085000  5.11713000  2.08339000
  15.89479000 14.31476000  4.64394000
   2.96441000  4.71022000 14.19421000
   2.88358000  4.63317000  4.65208000
  15.84425000 14.26524000 14.21892000
   3.02509000 14.26330000 14.21637000
  15.97668000  4.64327000  4.66470000
  15.89629000  4.70728000 14.18757000
   2.95538000 14.33210000  4.63740000
   4.72032000 15.99911000 14.26590000
  14.23475000  2.95041000  4.68030000
   4.60668000  2.92214000  4.64934000
  14.13828000 15.99160000 14.25569000
  14.15934000  3.01087000 14.17481000
   4.64923000 16.07332000  4.58739000
  14.18495000 16.04031000  4.61061000
   4.68741000  2.99995000 14.19771000
  14.17601000  4.71673000 15.90002000
   4.66557000 14.30657000  2.91872000
   4.60349000  4.64682000  2.94100000
  14.15150000 14.25722000 15.95606000
  14.18061000 14.28837000  2.92874000
   4.66607000  4.70668000 15.92460000
   4.71830000 14.24867000 15.95285000
  14.23752000  4.67245000  2.97172000
  15.95466000 16.09032000  6.36363000
   2.94030000  2.94913000 12.44939000
   2.84660000  2.85547000  6.38189000
  15.89090000 16.02571000 12.48293000
   2.97521000 16.02560000 12.48211000
  16.02591000  2.85730000  6.38273000
  15.91715000  2.95224000 12.43828000
   2.87987000 16.12315000  6.34345000
   6.42801000 16.03252000 16.08094000
  12.46063000  2.94484000  2.95675000
   6.34316000  2.88258000  2.88972000
  12.40694000 16.01340000 16.04287000
  12.41354000  2.97817000 15.92735000
   6.38491000 16.08547000  2.80077000
  12.42465000 16.03476000  2.85301000
   6.38426000  2.92583000 15.99482000
  15.96472000  6.42905000 15.96902000
   2.92494000 12.54214000  2.92343000
   2.83884000  6.38548000  2.89545000
  15.91034000 12.50780000 15.96488000
  15.92742000 12.52718000  2.92900000
   2.87822000  6.41812000 15.99436000
   2.96711000 12.49231000 15.95111000
  16.03327000  6.38141000  2.89605000
  15.32791000 15.47277000  5.19290000
   3.54823000  3.57265000 13.62036000
   3.45913000  3.48726000  5.21710000
  15.27255000 15.41741000 13.66270000
   3.59113000 15.42114000 13.66594000
  15.39628000  3.50179000  5.23380000
  15.30973000  3.57351000 13.61035000
   3.51327000 15.49839000  5.17847000
   5.28076000 15.41225000 15.41214000
  13.65470000  3.53722000  3.54988000
   5.17561000  3.50152000  3.50942000
  13.57690000 15.40895000 15.40282000
  13.59246000  3.58410000 15.31831000
   5.22278000 15.47587000  3.45323000
  13.61064000 15.44509000  3.47633000
   5.24182000  3.56585000 15.35095000
  15.32967000  5.27542000 15.33537000
   3.53027000 13.73649000  3.50779000
   3.45516000  5.21145000  3.51144000
  15.28691000 13.68675000 15.36577000
  15.32185000 13.72297000  3.51128000
   3.52122000  5.27407000 15.34932000
   3.58546000 13.67717000 15.35792000
  15.39999000  5.22340000  3.52710000
  16.36687000 17.43267000  7.96081000
   2.55361000  1.58522000 10.87713000
   2.46159000  1.49143000  7.95924000
  16.29841000 17.35725000 10.88325000
   2.57297000 17.35106000 10.87624000
  16.47722000  1.44685000  7.90507000
  16.28907000  1.60992000 10.84264000
   2.48626000 17.45345000  7.95219000
   8.02910000 16.36717000 17.42783000
  10.83764000  2.59932000  1.64540000
   7.91451000  2.47572000  1.52683000
  10.82664000 16.37986000 17.39750000
  10.82072000  2.60808000 17.26983000
   7.98977000 16.42944000  1.46342000
  10.81124000 16.37613000  1.53304000
   7.92818000  2.51098000 17.38829000
  17.34462000  7.98903000 16.39601000
   1.59510000 10.93165000  2.57272000
   1.51022000  7.99529000  2.51587000
  17.26333000 10.91851000 16.33522000
  17.25718000 10.91291000  2.58850000
   1.46966000  7.93535000 16.47385000
   1.62975000 10.88839000 16.30935000
  17.37207000  7.98636000  2.52453000
  17.24337000 16.39232000 10.88829000
   1.50599000  2.44231000  7.96920000
   1.59362000  2.53228000 10.87271000
  17.32956000 16.47799000  7.94278000
  17.38071000  2.44953000  7.96113000
   1.63734000 16.37635000 10.87218000
   1.48763000 16.54238000  7.89783000
  17.26207000  2.54462000 10.85530000
  16.49353000  7.91644000  1.50018000
   2.56964000 10.88892000 17.27837000
   2.47075000  7.97242000 17.38134000
  16.28890000 10.87945000  1.64838000
   2.55059000 10.91585000  1.62015000
  16.38933000  7.98237000 17.35663000
  16.31287000 10.90587000 17.29311000
   2.44820000  7.97617000  1.54708000
   7.93111000 17.46784000  2.32585000
  10.81968000  1.64150000 16.32608000
   7.88416000  1.50394000 16.48345000
  10.80643000 17.35364000  2.46595000
  10.80214000 17.34419000 16.45082000
   7.92058000  1.52436000  2.48587000
  10.85201000  1.62109000  2.57669000
   7.90764000 17.46154000 16.64122000
  15.50262000 17.20920000  6.98026000
   3.40742000  1.82613000 11.85719000
   3.31066000  1.72804000  6.97016000
  15.44378000 17.14692000 11.87113000
   3.41789000 17.15032000 11.87410000
  15.61988000  1.68294000  6.91699000
  15.43697000  1.84544000 11.82604000
   3.36241000 17.21212000  6.99097000
   7.12366000 15.46865000 17.10622000
  11.83522000  3.43704000  1.86491000
   6.93201000  3.33410000  1.75920000
  11.81382000 15.54082000 17.16736000
  11.80838000  3.45349000 17.03837000
   7.03597000 15.55758000  1.73248000
  11.80834000 15.54414000  1.75012000
   6.99848000  3.40567000 17.10228000
  17.09873000  7.02120000 15.52306000
   1.81001000 11.94172000  3.39869000
   1.73220000  7.00592000  3.36839000
  17.03122000 11.91321000 15.49445000
  17.04968000 11.93582000  3.39979000
   1.70547000  6.96298000 15.59786000
   1.85872000 11.88470000 15.46944000
  17.10609000  7.03678000  3.40441000
  17.00718000 15.54993000 11.88091000
   1.72471000  3.30503000  6.98858000
   1.81542000  3.39581000 11.84866000
  17.09055000 15.63344000  6.94742000
  17.12051000  3.33870000  7.01908000
   1.87021000 15.53794000 11.86917000
   1.71500000 15.70281000  6.89204000
  17.04863000  3.39392000 11.84502000
  15.64756000  6.91216000  1.71345000
   3.41518000 11.88387000 17.07345000
   3.35791000  7.03290000 17.10332000
  15.44733000 11.88112000  1.84258000
   3.39253000 11.91547000  1.82039000
  15.52122000  7.01174000 17.10948000
  15.45702000 11.89135000 17.08101000
   3.28775000  6.97343000  1.76234000
   6.92724000 17.26885000  3.16937000
  11.80943000  1.85522000 15.47552000
   6.91886000  1.74605000 15.60392000
  11.81162000 17.15460000  3.30030000
  11.78750000 17.13013000 15.59537000
   6.94400000  1.75908000  3.34779000
  11.86044000  1.81963000  3.40807000
   6.90072000 17.26539000 15.79111000
   0.00885000 18.92790000  9.57856000
   9.58947000  0.11943000  0.04253000
   0.00648000  9.59757000  0.03441000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   90601

 maximum and minimum number of plane-waves per node :      9066     9056

 maximum number of plane-waves:     90601
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 WARNING: aliasing errors must be expected set NGX to 142 to avoid them
 NGY is ok and might be reduce to 142
 WARNING: aliasing errors must be expected set NGZ to 142 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   183332. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39617. kBytes
   fftplans  :      14052. kBytes
   grid      :      51853. kBytes
   one-center:        326. kBytes
   wavefun   :      47484. kBytes
 
     INWAV:  cpu time    6.1577: real time    6.1678
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          813 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.094
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0131: real time    0.0131


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


    POTLOK:  cpu time    0.7879: real time    0.7890
    SETDIJ:  cpu time    0.0433: real time    0.0433
    TRIAL :  cpu time   11.4832: real time   11.5943
    CORREC:  cpu time    4.1922: real time    4.1962
    CHARGE:  cpu time    1.1278: real time    1.1297
    --------------------------------------------
      LOOP:  cpu time   17.6554: real time   17.7740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565103E+04  (-0.1018729E-08)
 number of electron     866.9999993 magnetization       1.0000000
 augmentation part       44.1779645 magnetization       0.5605863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       533.50438135
  Ewald energy   TEWEN  =     50900.74906275
  -Hartree energ DENC   =    -86907.52878558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.12603497
  PAW double counting   =     84057.02287326   -84041.13134480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10230.39436913
  atomic energy  EATOM  =     41461.54960477
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.10254241 eV

  energy without entropy =    -1565.10254241  energy(sigma->0) =    -1565.10254241


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




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


    POTLOK:  cpu time    0.7961: real time    0.7977
    SETDIJ:  cpu time    0.0403: real time    0.0404
    TRIAL :  cpu time   11.2813: real time   11.3381
    CORREC:  cpu time    4.1202: real time    4.2385
    CHARGE:  cpu time    1.1172: real time    1.1254
    --------------------------------------------
      LOOP:  cpu time   17.3561: real time   17.5412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2371962E-08  (-0.8387324E-09)
 number of electron     866.9999993 magnetization       1.0000000
 augmentation part       44.1779653 magnetization       0.5605862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       533.50438135
  Ewald energy   TEWEN  =     50900.74906275
  -Hartree energ DENC   =    -86907.52875872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.12603446
  PAW double counting   =     84057.02660391   -84041.13507848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10230.39439245
  atomic energy  EATOM  =     41461.54960477
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.10254240 eV

  energy without entropy =    -1565.10254240  energy(sigma->0) =    -1565.10254240


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


  average scaling for gradient   1.0828


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  0.9430  0.5201  0.6991  0.7089  0.9406
  (the norm of the test charge is              1.0000)
       1 -54.0385       2 -53.9120       3 -54.0234       4 -44.1979       5 -44.1106
       6 -43.9534       7 -44.2097       8 -44.1022       9 -44.3222      10 -44.0269
      11 -44.1863      12 -44.0947      13 -44.0561      14 -44.1886      15 -74.8240
      16 -40.0036      17 -40.0925      18 -40.1507      19 -39.7654      20 -39.9013
      21 -40.1273      22 -39.9943      23 -40.0700      24 -40.0319      25 -40.0638
      26 -40.1436      27 -39.8026      28 -39.9025      29 -40.1555      30 -40.0325
      31 -40.0902      32 -39.9787      33 -40.0643      34 -40.1462      35 -39.7773
      36 -39.9231      37 -40.1411      38 -39.9921      39 -40.0572      40 -56.9418
      41 -57.0510      42 -57.0955      43 -56.7085      44 -56.8862      45 -57.0558
      46 -56.9213      47 -57.0315      48 -56.9698      49 -57.0128      50 -57.0826
      51 -56.7480      52 -56.8676      53 -57.0973      54 -56.9774      55 -57.0401
      56 -56.9123      57 -57.0335      58 -57.0921      59 -56.7204      60 -56.9082
      61 -57.0766      62 -56.9359      63 -57.0187      64 -58.5790      65 -58.2213
      66 -58.4353      67 -58.0952      68 -58.1872      69 -58.5081      70 -58.1659
      71 -58.5293      72 -58.6144      73 -58.1734      74 -58.4502      75 -58.1962
      76 -58.1272      77 -58.5659      78 -58.2701      79 -58.5456      80 -58.5534
      81 -58.2088      82 -58.4412      83 -58.0728      84 -58.1721      85 -58.5290
      86 -58.1657      87 -58.5098      88 -57.3995      89 -57.4059      90 -57.4839
      91 -57.1271      92 -57.3097      93 -57.4447      94 -57.2693      95 -57.4828
      96 -57.3967      97 -57.3743      98 -57.4846      99 -57.1458     100 -57.2599
     101 -57.4873     102 -57.3319     103 -57.4691     104 -57.3571     105 -57.3970
     106 -57.4946     107 -57.1087     108 -57.3001     109 -57.4776     110 -57.2868
     111 -57.4537     112 -73.5687     113 -73.1899     114 -73.3888     115 -73.1035
     116 -73.1570     117 -73.4810     118 -73.1721     119 -73.4840     120 -73.9436
     121 -73.1213     122 -73.3880     123 -73.5731     124 -73.0991     125 -73.8587
     126 -73.6095     127 -73.5088     128 -73.5587     129 -73.1719     130 -73.3840
     131 -73.0928     132 -73.1570     133 -73.4885     134 -73.1592     135 -73.4768
     136 -73.1169     137 -73.3803     138 -73.1814     139 -73.5768     140 -73.4784
     141 -73.1784     142 -73.4935     143 -73.1558     144 -73.4704     145 -73.1485
     146 -73.4949     147 -73.1631     148 -73.1699     149 -73.5608     150 -73.0894
     151 -73.3840     152 -73.5162     153 -73.1173     154 -73.5207     155 -73.2520
     156 -73.2227     157 -73.4022     158 -73.1289     159 -73.5887     160 -72.4239
     161 -72.0615     162 -72.2616     163 -71.9499     164 -72.0297     165 -72.3495
     166 -72.0168     167 -72.3540     168 -72.4828     169 -72.0194     170 -72.2874
     171 -72.0826     172 -71.9869     173 -72.4205     174 -72.1385     175 -72.3916
     176 -72.4064     177 -72.0452     178 -72.2604     179 -71.9306     180 -72.0187
     181 -72.3636     182 -72.0099     183 -72.3378     184 -71.9458     185 -72.2652
     186 -72.0654     187 -72.4194     188 -72.3463     189 -72.0205     190 -72.3559
     191 -72.0238     192 -72.3451     193 -72.0099     194 -72.3577     195 -72.0137
     196 -72.0426     197 -72.4032     198 -71.9273     199 -72.2629     200 -72.3886
     201 -71.9786     202 -72.3895     203 -72.1146     204 -72.0556     205 -72.2756
     206 -72.0144     207 -72.4569     208 -99.5001     209 -99.2052     210 -99.4896
 
 
 
 E-fermi :  -3.5611     XC(G=0):  -3.8171     alpha+bet : -2.8749


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.2268      1.00000
      2     -28.2186      1.00000
      3     -28.2122      1.00000
      4     -28.2089      1.00000
      5     -28.2040      1.00000
      6     -28.1933      1.00000
      7     -28.1003      1.00000
      8     -28.0970      1.00000
      9     -28.0817      1.00000
     10     -26.7246      1.00000
     11     -26.6617      1.00000
     12     -26.5993      1.00000
     13     -26.5942      1.00000
     14     -26.5794      1.00000
     15     -26.5488      1.00000
     16     -26.5455      1.00000
     17     -26.5263      1.00000
     18     -26.5206      1.00000
     19     -26.4766      1.00000
     20     -26.4713      1.00000
     21     -26.4561      1.00000
     22     -26.3940      1.00000
     23     -26.3399      1.00000
     24     -26.2625      1.00000
     25     -26.2344      1.00000
     26     -26.2220      1.00000
     27     -26.2064      1.00000
     28     -26.1990      1.00000
     29     -26.1980      1.00000
     30     -26.1902      1.00000
     31     -26.1703      1.00000
     32     -26.1264      1.00000
     33     -26.1257      1.00000
     34     -21.7291      1.00000
     35     -21.6430      1.00000
     36     -21.6161      1.00000
     37     -21.6143      1.00000
     38     -21.5895      1.00000
     39     -21.5383      1.00000
     40     -21.5364      1.00000
     41     -21.5224      1.00000
     42     -21.5176      1.00000
     43     -21.4673      1.00000
     44     -21.4414      1.00000
     45     -21.4283      1.00000
     46     -21.4177      1.00000
     47     -21.3473      1.00000
     48     -21.2776      1.00000
     49     -21.2546      1.00000
     50     -21.2296      1.00000
     51     -21.2259      1.00000
     52     -21.2171      1.00000
     53     -21.2090      1.00000
     54     -21.2055      1.00000
     55     -21.1875      1.00000
     56     -21.1365      1.00000
     57     -21.1277      1.00000
     58     -20.3787      1.00000
     59     -20.3484      1.00000
     60     -20.3344      1.00000
     61     -20.3220      1.00000
     62     -20.2516      1.00000
     63     -20.2408      1.00000
     64     -20.2268      1.00000
     65     -20.0027      1.00000
     66     -19.9534      1.00000
     67     -19.9354      1.00000
     68     -19.8957      1.00000
     69     -19.8389      1.00000
     70     -19.8310      1.00000
     71     -19.7931      1.00000
     72     -19.7847      1.00000
     73     -19.7587      1.00000
     74     -19.6899      1.00000
     75     -19.6813      1.00000
     76     -19.6576      1.00000
     77     -19.5699      1.00000
     78     -19.5299      1.00000
     79     -19.5209      1.00000
     80     -19.5063      1.00000
     81     -19.4424      1.00000
     82     -19.3323      1.00000
     83     -19.1993      1.00000
     84     -19.0541      1.00000
     85     -18.9617      1.00000
     86     -18.9529      1.00000
     87     -18.9345      1.00000
     88     -18.8681      1.00000
     89     -18.8404      1.00000
     90     -18.8147      1.00000
     91     -18.7744      1.00000
     92     -18.6448      1.00000
     93     -17.1120      1.00000
     94     -17.1065      1.00000
     95     -17.1052      1.00000
     96     -17.0989      1.00000
     97     -17.0777      1.00000
     98     -17.0325      1.00000
     99     -17.0150      1.00000
    100     -17.0009      1.00000
    101     -16.9895      1.00000
    102     -16.9861      1.00000
    103     -16.9663      1.00000
    104     -16.9144      1.00000
    105     -16.8835      1.00000
    106     -16.8751      1.00000
    107     -16.7593      1.00000
    108     -16.7225      1.00000
    109     -14.7502      1.00000
    110     -14.7417      1.00000
    111     -14.7135      1.00000
    112     -14.7019      1.00000
    113     -14.6968      1.00000
    114     -14.6879      1.00000
    115     -14.6751      1.00000
    116     -14.6688      1.00000
    117     -14.6208      1.00000
    118     -14.6093      1.00000
    119     -14.5989      1.00000
    120     -14.5912      1.00000
    121     -14.5797      1.00000
    122     -14.5676      1.00000
    123     -14.4095      1.00000
    124     -14.3924      1.00000
    125     -14.3794      1.00000
    126     -14.3607      1.00000
    127     -14.3391      1.00000
    128     -14.3104      1.00000
    129     -14.2457      1.00000
    130     -14.2129      1.00000
    131     -14.1969      1.00000
    132     -14.1767      1.00000
    133     -14.1058      1.00000
    134     -14.0793      1.00000
    135     -14.0621      1.00000
    136     -14.0428      1.00000
    137     -13.9802      1.00000
    138     -13.9719      1.00000
    139     -13.9282      1.00000
    140     -13.8270      1.00000
    141     -13.8141      1.00000
    142     -13.7750      1.00000
    143     -13.7533      1.00000
    144     -13.7082      1.00000
    145     -13.6958      1.00000
    146     -13.6873      1.00000
    147     -13.6801      1.00000
    148     -13.6690      1.00000
    149     -13.6078      1.00000
    150     -13.5923      1.00000
    151     -13.5811      1.00000
    152     -13.5639      1.00000
    153     -13.5569      1.00000
    154     -13.5383      1.00000
    155     -13.4480      1.00000
    156     -13.4193      1.00000
    157     -12.6477      1.00000
    158     -12.6292      1.00000
    159     -12.5771      1.00000
    160     -12.5526      1.00000
    161     -12.5359      1.00000
    162     -12.5268      1.00000
    163     -12.5046      1.00000
    164     -12.4957      1.00000
    165     -12.4522      1.00000
    166     -12.4394      1.00000
    167     -12.4299      1.00000
    168     -12.4033      1.00000
    169     -12.3844      1.00000
    170     -12.3618      1.00000
    171     -12.2704      1.00000
    172     -12.2236      1.00000
    173     -11.7698      1.00000
    174     -11.6271      1.00000
    175     -11.6026      1.00000
    176     -11.5755      1.00000
    177     -11.4620      1.00000
    178     -11.4553      1.00000
    179     -11.4232      1.00000
    180     -11.2951      1.00000
    181     -10.7631      1.00000
    182     -10.6900      1.00000
    183     -10.5921      1.00000
    184     -10.5860      1.00000
    185     -10.5618      1.00000
    186     -10.5459      1.00000
    187     -10.5125      1.00000
    188     -10.5089      1.00000
    189     -10.4873      1.00000
    190     -10.4360      1.00000
    191     -10.4268      1.00000
    192     -10.4140      1.00000
    193     -10.4019      1.00000
    194     -10.3753      1.00000
    195     -10.3471      1.00000
    196     -10.3032      1.00000
    197     -10.2763      1.00000
    198     -10.2494      1.00000
    199     -10.2133      1.00000
    200     -10.1784      1.00000
    201     -10.0821      1.00000
    202     -10.0652      1.00000
    203     -10.0438      1.00000
    204     -10.0203      1.00000
    205      -9.9920      1.00000
    206      -9.9682      1.00000
    207      -9.9486      1.00000
    208      -9.9369      1.00000
    209      -9.9342      1.00000
    210      -9.9186      1.00000
    211      -9.9060      1.00000
    212      -9.9024      1.00000
    213      -9.8913      1.00000
    214      -9.8792      1.00000
    215      -9.8672      1.00000
    216      -9.8382      1.00000
    217      -9.8304      1.00000
    218      -9.8100      1.00000
    219      -9.7938      1.00000
    220      -9.7768      1.00000
    221      -9.7721      1.00000
    222      -9.7483      1.00000
    223      -9.7406      1.00000
    224      -9.7320      1.00000
    225      -9.7025      1.00000
    226      -9.6692      1.00000
    227      -9.6258      1.00000
    228      -9.5895      1.00000
    229      -9.4600      1.00000
    230      -9.3485      1.00000
    231      -9.3413      1.00000
    232      -9.3263      1.00000
    233      -9.3124      1.00000
    234      -9.2759      1.00000
    235      -9.2511      1.00000
    236      -9.2410      1.00000
    237      -9.2161      1.00000
    238      -9.1977      1.00000
    239      -9.1780      1.00000
    240      -9.0477      1.00000
    241      -8.7880      1.00000
    242      -8.6754      1.00000
    243      -8.6195      1.00000
    244      -8.5717      1.00000
    245      -8.5679      1.00000
    246      -8.5404      1.00000
    247      -8.5084      1.00000
    248      -8.4816      1.00000
    249      -8.4103      1.00000
    250      -8.3299      1.00000
    251      -8.2528      1.00000
    252      -8.1984      1.00000
    253      -8.1314      1.00000
    254      -8.1089      1.00000
    255      -8.0600      1.00000
    256      -8.0458      1.00000
    257      -8.0152      1.00000
    258      -7.9991      1.00000
    259      -7.9709      1.00000
    260      -7.9580      1.00000
    261      -7.9425      1.00000
    262      -7.9181      1.00000
    263      -7.9041      1.00000
    264      -7.8926      1.00000
    265      -7.8666      1.00000
    266      -7.8262      1.00000
    267      -7.7869      1.00000
    268      -7.7667      1.00000
    269      -7.7579      1.00000
    270      -7.7266      1.00000
    271      -7.7178      1.00000
    272      -7.6376      1.00000
    273      -7.6277      1.00000
    274      -7.6074      1.00000
    275      -7.5980      1.00000
    276      -7.5819      1.00000
    277      -7.5607      1.00000
    278      -7.4930      1.00000
    279      -7.3754      1.00000
    280      -7.3239      1.00000
    281      -7.3139      1.00000
    282      -7.3010      1.00000
    283      -7.2953      1.00000
    284      -7.2393      1.00000
    285      -7.1861      1.00000
    286      -7.1813      1.00000
    287      -7.1450      1.00000
    288      -7.1322      1.00000
    289      -7.1239      1.00000
    290      -7.1030      1.00000
    291      -7.0087      1.00000
    292      -6.9866      1.00000
    293      -6.9776      1.00000
    294      -6.9425      1.00000
    295      -6.9317      1.00000
    296      -6.9164      1.00000
    297      -6.9015      1.00000
    298      -6.8631      1.00000
    299      -6.8597      1.00000
    300      -6.8324      1.00000
    301      -6.8219      1.00000
    302      -6.8120      1.00000
    303      -6.7688      1.00000
    304      -6.7635      1.00000
    305      -6.7532      1.00000
    306      -6.7365      1.00000
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    540       3.2646      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.2268      1.00000
      2     -28.2186      1.00000
      3     -28.2122      1.00000
      4     -28.2089      1.00000
      5     -28.2040      1.00000
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     10     -26.6900      1.00000
     11     -26.6271      1.00000
     12     -26.5993      1.00000
     13     -26.5942      1.00000
     14     -26.5792      1.00000
     15     -26.5488      1.00000
     16     -26.5455      1.00000
     17     -26.5263      1.00000
     18     -26.5206      1.00000
     19     -26.4765      1.00000
     20     -26.4713      1.00000
     21     -26.4561      1.00000
     22     -26.3563      1.00000
     23     -26.3010      1.00000
     24     -26.2625      1.00000
     25     -26.2344      1.00000
     26     -26.2220      1.00000
     27     -26.2064      1.00000
     28     -26.1990      1.00000
     29     -26.1980      1.00000
     30     -26.1902      1.00000
     31     -26.1702      1.00000
     32     -26.1264      1.00000
     33     -26.1256      1.00000
     34     -21.7021      1.00000
     35     -21.6164      1.00000
     36     -21.6160      1.00000
     37     -21.6143      1.00000
     38     -21.5882      1.00000
     39     -21.5383      1.00000
     40     -21.5364      1.00000
     41     -21.5223      1.00000
     42     -21.5176      1.00000
     43     -21.4667      1.00000
     44     -21.4414      1.00000
     45     -21.4283      1.00000
     46     -21.3874      1.00000
     47     -21.3169      1.00000
     48     -21.2776      1.00000
     49     -21.2546      1.00000
     50     -21.2296      1.00000
     51     -21.2258      1.00000
     52     -21.2171      1.00000
     53     -21.2090      1.00000
     54     -21.2055      1.00000
     55     -21.1872      1.00000
     56     -21.1364      1.00000
     57     -21.1277      1.00000
     58     -20.3781      1.00000
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     67     -19.9339      1.00000
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     69     -19.8380      1.00000
     70     -19.8307      1.00000
     71     -19.7795      1.00000
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     77     -19.5574      1.00000
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     80     -19.4942      1.00000
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     83     -19.1992      1.00000
     84     -19.0542      1.00000
     85     -18.9614      1.00000
     86     -18.9508      1.00000
     87     -18.9316      1.00000
     88     -18.8673      1.00000
     89     -18.8323      1.00000
     90     -18.8107      1.00000
     91     -18.7732      1.00000
     92     -18.6370      1.00000
     93     -17.1118      1.00000
     94     -17.1063      1.00000
     95     -17.1048      1.00000
     96     -17.0943      1.00000
     97     -17.0776      1.00000
     98     -17.0324      1.00000
     99     -17.0134      1.00000
    100     -17.0007      1.00000
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    111     -14.7093      1.00000
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    113     -14.6934      1.00000
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    160     -12.5493      1.00000
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    173     -11.7630      1.00000
    174     -11.6190      1.00000
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    177     -11.4533      1.00000
    178     -11.4439      1.00000
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    180     -11.2784      1.00000
    181     -10.7099      1.00000
    182     -10.6642      1.00000
    183     -10.5886      1.00000
    184     -10.5839      1.00000
    185     -10.5521      1.00000
    186     -10.5427      1.00000
    187     -10.5086      1.00000
    188     -10.5070      1.00000
    189     -10.4835      1.00000
    190     -10.4301      1.00000
    191     -10.4243      1.00000
    192     -10.4084      1.00000
    193     -10.4010      1.00000
    194     -10.3736      1.00000
    195     -10.3432      1.00000
    196     -10.2980      1.00000
    197     -10.2730      1.00000
    198     -10.2379      1.00000
    199     -10.2002      1.00000
    200     -10.1702      1.00000
    201     -10.0752      1.00000
    202     -10.0533      1.00000
    203     -10.0242      1.00000
    204      -9.9939      1.00000
    205      -9.9752      1.00000
    206      -9.9584      1.00000
    207      -9.9406      1.00000
    208      -9.9329      1.00000
    209      -9.9255      1.00000
    210      -9.9077      1.00000
    211      -9.9006      1.00000
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    213      -9.8811      1.00000
    214      -9.8706      1.00000
    215      -9.8601      1.00000
    216      -9.8320      1.00000
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    218      -9.7924      1.00000
    219      -9.7882      1.00000
    220      -9.7732      1.00000
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    222      -9.7463      1.00000
    223      -9.7396      1.00000
    224      -9.7224      1.00000
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    239      -9.1733      1.00000
    240      -9.0334      1.00000
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    242      -8.6594      1.00000
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    245      -8.5634      1.00000
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    263      -7.8919      1.00000
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    300      -6.8171      1.00000
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    352      -5.8604      1.00000
    353      -5.8307      1.00000
    354      -5.8057      1.00000
    355      -5.7968      1.00000
    356      -5.7876      1.00000
    357      -5.7704      1.00000
    358      -5.7150      1.00000
    359      -5.7025      1.00000
    360      -5.6750      1.00000
    361      -5.6721      1.00000
    362      -5.6540      1.00000
    363      -5.6158      1.00000
    364      -5.6113      1.00000
    365      -5.5517      1.00000
    366      -5.5409      1.00000
    367      -5.5229      1.00000
    368      -5.5128      1.00000
    369      -5.5091      1.00000
    370      -5.4297      1.00000
    371      -5.3922      1.00000
    372      -5.3797      1.00000
    373      -5.3659      1.00000
    374      -5.3616      1.00000
    375      -5.3515      1.00000
    376      -5.3441      1.00000
    377      -5.3357      1.00000
    378      -5.3003      1.00000
    379      -5.2917      1.00000
    380      -5.2274      1.00000
    381      -5.2098      1.00000
    382      -5.2028      1.00000
    383      -5.1998      1.00000
    384      -5.1843      1.00000
    385      -5.1690      1.00000
    386      -5.1355      1.00000
    387      -5.1156      1.00000
    388      -5.0996      1.00000
    389      -5.0849      1.00000
    390      -5.0806      1.00000
    391      -5.0773      1.00000
    392      -5.0592      1.00000
    393      -5.0271      1.00000
    394      -5.0097      1.00000
    395      -5.0047      1.00000
    396      -4.9702      1.00000
    397      -4.9663      1.00000
    398      -4.9521      1.00000
    399      -4.9440      1.00000
    400      -4.9282      1.00000
    401      -4.9120      1.00000
    402      -4.9070      1.00000
    403      -4.8683      1.00000
    404      -4.8569      1.00000
    405      -4.8403      1.00000
    406      -4.8268      1.00000
    407      -4.8142      1.00000
    408      -4.8025      1.00000
    409      -4.7968      1.00000
    410      -4.7938      1.00000
    411      -4.7742      1.00000
    412      -4.7679      1.00000
    413      -4.7480      1.00000
    414      -4.6372      1.00000
    415      -4.6137      1.00000
    416      -4.6047      1.00000
    417      -4.5809      1.00000
    418      -4.1274      1.00000
    419      -4.1203      1.00000
    420      -4.0766      1.00000
    421      -4.0581      1.00000
    422      -4.0512      1.00000
    423      -3.9420      1.00000
    424      -3.9327      1.00000
    425      -3.9272      1.00000
    426      -3.9211      1.00000
    427      -3.9078      1.00000
    428      -3.9020      1.00000
    429      -3.8143      1.00000
    430      -3.8088      1.00000
    431      -3.7802      1.00000
    432      -3.6655      1.00000
    433      -3.6588      1.00000
    434      -2.8949      0.00000
    435      -0.6347      0.00000
    436      -0.6172      0.00000
    437      -0.5484      0.00000
    438      -0.4296      0.00000
    439      -0.4234      0.00000
    440      -0.3766      0.00000
    441      -0.3745      0.00000
    442      -0.3624      0.00000
    443      -0.3591      0.00000
    444      -0.2461      0.00000
    445      -0.2340      0.00000
    446      -0.2259      0.00000
    447      -0.2185      0.00000
    448      -0.2149      0.00000
    449      -0.2026      0.00000
    450      -0.1428      0.00000
    451      -0.1260      0.00000
    452      -0.0752      0.00000
    453      -0.0682      0.00000
    454      -0.0521      0.00000
    455      -0.0211      0.00000
    456      -0.0106      0.00000
    457      -0.0044      0.00000
    458       0.0056      0.00000
    459       0.0172      0.00000
    460       0.0410      0.00000
    461       0.0661      0.00000
    462       0.0880      0.00000
    463       0.1900      0.00000
    464       0.2018      0.00000
    465       0.2200      0.00000
    466       0.3001      0.00000
    467       0.3274      0.00000
    468       0.3320      0.00000
    469       0.4668      0.00000
    470       0.4779      0.00000
    471       0.4885      0.00000
    472       0.5348      0.00000
    473       0.5629      0.00000
    474       0.5722      0.00000
    475       0.7181      0.00000
    476       0.7656      0.00000
    477       0.7739      0.00000
    478       0.8883      0.00000
    479       1.0266      0.00000
    480       1.0459      0.00000
    481       1.0722      0.00000
    482       1.1867      0.00000
    483       1.2067      0.00000
    484       1.2119      0.00000
    485       1.2309      0.00000
    486       1.3375      0.00000
    487       1.3570      0.00000
    488       1.4052      0.00000
    489       1.4360      0.00000
    490       1.4481      0.00000
    491       1.4646      0.00000
    492       1.4725      0.00000
    493       1.4814      0.00000
    494       1.5469      0.00000
    495       1.6080      0.00000
    496       1.6496      0.00000
    497       1.8415      0.00000
    498       1.9135      0.00000
    499       1.9320      0.00000
    500       1.9423      0.00000
    501       1.9810      0.00000
    502       2.0996      0.00000
    503       2.1458      0.00000
    504       2.2680      0.00000
    505       2.3342      0.00000
    506       2.3629      0.00000
    507       2.3785      0.00000
    508       2.4124      0.00000
    509       2.4210      0.00000
    510       2.4392      0.00000
    511       2.4504      0.00000
    512       2.4730      0.00000
    513       2.4865      0.00000
    514       2.5147      0.00000
    515       2.6145      0.00000
    516       2.6591      0.00000
    517       2.6844      0.00000
    518       2.7202      0.00000
    519       2.7322      0.00000
    520       2.8219      0.00000
    521       2.8519      0.00000
    522       2.8635      0.00000
    523       2.9770      0.00000
    524       2.9963      0.00000
    525       3.0054      0.00000
    526       3.0117      0.00000
    527       3.0371      0.00000
    528       3.0491      0.00000
    529       3.0616      0.00000
    530       3.0680      0.00000
    531       3.0809      0.00000
    532       3.0922      0.00000
    533       3.1154      0.00000
    534       3.1330      0.00000
    535       3.1535      0.00000
    536       3.1597      0.00000
    537       3.1847      0.00000
    538       3.2066      0.00000
    539       3.2120      0.00000
    540       3.2544      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-30.554   0.000  -0.002   5.092  -0.000   0.001   0.004   0.012
  0.000 -30.554   0.000  -0.000   5.092  -0.000  -0.020  -0.065
 -0.002   0.000 -30.554   0.001  -0.000   5.092   0.004   0.012
  5.092  -0.000   0.001   5.662   0.000  -0.000  -0.000   0.000
 -0.000   5.092  -0.000   0.000   5.663   0.000   0.002   0.000
  0.001  -0.000   5.092  -0.000   0.000   5.662  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.416   7.112
  0.012  -0.065   0.012   0.000   0.000   0.000   7.112  35.176
 pseudopotential strength for first ion, spin component:           2
-30.554   0.000  -0.002   5.092  -0.000   0.001   0.004   0.012
  0.000 -30.554   0.000  -0.000   5.092  -0.000  -0.020  -0.065
 -0.002   0.000 -30.554   0.001  -0.000   5.092   0.004   0.012
  5.092  -0.000   0.001   5.662   0.000  -0.000  -0.000   0.000
 -0.000   5.092  -0.000   0.000   5.663   0.000   0.002   0.000
  0.001  -0.000   5.092  -0.000   0.000   5.662  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.416   7.112
  0.012  -0.065   0.012   0.000   0.000   0.000   7.112  35.176
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.000  -0.013   0.004
  0.000   2.000   0.000  -0.000  -0.005  -0.000   0.066  -0.022
  0.000   0.000   2.000   0.000  -0.000  -0.005  -0.012   0.004
 -0.005  -0.000   0.000   0.007  -0.000   0.000  -0.006   0.000
 -0.000  -0.005  -0.000  -0.000   0.013   0.000   0.046  -0.000
  0.000  -0.000  -0.005   0.000   0.000   0.007  -0.006   0.000
 -0.013   0.066  -0.012  -0.006   0.046  -0.006   0.221  -0.001
  0.004  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.964   0.000   5.990
  3        0.024   5.963   0.000   5.987
  4        0.142   0.147   0.052   0.342
  5        0.143   0.148   0.053   0.344
  6        0.144   0.154   0.055   0.353
  7        0.142   0.146   0.052   0.340
  8        0.143   0.148   0.053   0.344
  9        0.139   0.141   0.049   0.329
 10        0.145   0.153   0.055   0.353
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.142   0.150   0.054   0.346
 14        0.141   0.148   0.053   0.341
 15        0.373   0.371   9.090   9.834
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.638   0.048   0.000   0.686
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.686
 38        0.637   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.642
 41        0.870   1.771   0.000   2.640
 42        0.869   1.772   0.000   2.641
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.641
 45        0.869   1.772   0.000   2.641
 46        0.869   1.772   0.000   2.642
 47        0.870   1.771   0.000   2.641
 48        0.868   1.767   0.000   2.635
 49        0.870   1.773   0.000   2.643
 50        0.870   1.774   0.000   2.644
 51        0.868   1.768   0.000   2.636
 52        0.871   1.773   0.000   2.644
 53        0.867   1.767   0.000   2.635
 54        0.868   1.768   0.000   2.636
 55        0.871   1.774   0.000   2.644
 56        0.870   1.773   0.000   2.642
 57        0.870   1.771   0.000   2.641
 58        0.870   1.772   0.000   2.642
 59        0.870   1.772   0.000   2.641
 60        0.870   1.771   0.000   2.641
 61        0.869   1.772   0.000   2.641
 62        0.870   1.771   0.000   2.641
 63        0.870   1.771   0.000   2.641
 64        0.874   1.764   0.000   2.638
 65        0.874   1.778   0.000   2.652
 66        0.875   1.774   0.000   2.649
 67        0.873   1.769   0.000   2.642
 68        0.873   1.770   0.000   2.643
 69        0.875   1.771   0.000   2.647
 70        0.875   1.776   0.000   2.651
 71        0.874   1.766   0.000   2.639
 72        0.873   1.761   0.000   2.634
 73        0.874   1.778   0.000   2.653
 74        0.875   1.774   0.000   2.649
 75        0.872   1.767   0.000   2.639
 76        0.875   1.777   0.000   2.652
 77        0.872   1.765   0.000   2.638
 78        0.872   1.770   0.000   2.642
 79        0.876   1.772   0.000   2.647
 80        0.875   1.766   0.000   2.642
 81        0.874   1.776   0.000   2.650
 82        0.874   1.772   0.000   2.646
 83        0.874   1.772   0.000   2.646
 84        0.874   1.774   0.000   2.648
 85        0.875   1.769   0.000   2.644
 86        0.874   1.773   0.000   2.647
 87        0.875   1.769   0.000   2.643
 88        0.860   1.785   0.000   2.646
 89        0.863   1.787   0.000   2.650
 90        0.863   1.788   0.000   2.651
 91        0.861   1.783   0.000   2.644
 92        0.861   1.781   0.000   2.642
 93        0.862   1.789   0.000   2.651
 94        0.863   1.788   0.000   2.651
 95        0.860   1.782   0.000   2.643
 96        0.860   1.784   0.000   2.643
 97        0.863   1.787   0.000   2.651
 98        0.863   1.789   0.000   2.652
 99        0.861   1.783   0.000   2.644
100        0.863   1.789   0.000   2.652
101        0.860   1.782   0.000   2.643
102        0.861   1.782   0.000   2.643
103        0.863   1.791   0.000   2.653
104        0.861   1.789   0.000   2.651
105        0.863   1.786   0.000   2.649
106        0.862   1.786   0.000   2.648
107        0.862   1.786   0.000   2.648
108        0.862   1.786   0.000   2.649
109        0.862   1.787   0.000   2.648
110        0.862   1.785   0.000   2.648
111        0.861   1.786   0.000   2.648
112        1.266   2.574   0.000   3.841
113        1.264   2.584   0.000   3.847
114        1.266   2.579   0.000   3.845
115        1.263   2.584   0.000   3.847
116        1.263   2.581   0.000   3.845
117        1.265   2.576   0.000   3.841
118        1.263   2.585   0.000   3.848
119        1.267   2.575   0.000   3.842
120        1.258   2.568   0.000   3.826
121        1.264   2.584   0.000   3.849
122        1.267   2.578   0.000   3.845
123        1.254   2.573   0.000   3.826
124        1.264   2.585   0.000   3.849
125        1.257   2.568   0.000   3.825
126        1.254   2.572   0.000   3.826
127        1.268   2.576   0.000   3.844
128        1.266   2.575   0.000   3.841
129        1.264   2.583   0.000   3.847
130        1.266   2.578   0.000   3.844
131        1.263   2.585   0.000   3.847
132        1.264   2.583   0.000   3.846
133        1.265   2.574   0.000   3.840
134        1.263   2.584   0.000   3.846
135        1.267   2.577   0.000   3.844
136        1.262   2.581   0.000   3.844
137        1.266   2.582   0.000   3.848
138        1.264   2.586   0.000   3.850
139        1.266   2.571   0.000   3.836
140        1.268   2.580   0.000   3.848
141        1.262   2.580   0.000   3.842
142        1.265   2.571   0.000   3.836
143        1.264   2.586   0.000   3.850
144        1.265   2.575   0.000   3.840
145        1.264   2.583   0.000   3.847
146        1.267   2.577   0.000   3.844
147        1.263   2.584   0.000   3.847
148        1.264   2.583   0.000   3.847
149        1.266   2.576   0.000   3.843
150        1.263   2.585   0.000   3.848
151        1.266   2.578   0.000   3.844
152        1.267   2.572   0.000   3.840
153        1.263   2.582   0.000   3.845
154        1.266   2.575   0.000   3.841
155        1.265   2.580   0.000   3.845
156        1.264   2.582   0.000   3.845
157        1.266   2.577   0.000   3.843
158        1.264   2.580   0.000   3.844
159        1.266   2.572   0.000   3.838
160        1.280   2.561   0.000   3.841
161        1.279   2.567   0.000   3.846
162        1.279   2.565   0.000   3.844
163        1.279   2.565   0.000   3.844
164        1.278   2.566   0.000   3.844
165        1.279   2.562   0.000   3.842
166        1.279   2.566   0.000   3.845
167        1.279   2.563   0.000   3.843
168        1.279   2.561   0.000   3.841
169        1.279   2.570   0.000   3.849
170        1.279   2.567   0.000   3.846
171        1.278   2.567   0.000   3.845
172        1.279   2.570   0.000   3.849
173        1.278   2.563   0.000   3.841
174        1.278   2.567   0.000   3.845
175        1.280   2.566   0.000   3.846
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.845
178        1.279   2.565   0.000   3.844
179        1.279   2.566   0.000   3.844
180        1.279   2.567   0.000   3.846
181        1.279   2.562   0.000   3.841
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.844
184        1.278   2.565   0.000   3.843
185        1.279   2.567   0.000   3.846
186        1.279   2.569   0.000   3.847
187        1.280   2.560   0.000   3.839
188        1.280   2.566   0.000   3.846
189        1.279   2.564   0.000   3.843
190        1.279   2.560   0.000   3.839
191        1.279   2.569   0.000   3.848
192        1.279   2.562   0.000   3.841
193        1.279   2.567   0.000   3.846
194        1.280   2.565   0.000   3.845
195        1.279   2.566   0.000   3.845
196        1.279   2.567   0.000   3.846
197        1.280   2.562   0.000   3.842
198        1.279   2.566   0.000   3.845
199        1.279   2.566   0.000   3.844
200        1.279   2.564   0.000   3.844
201        1.279   2.566   0.000   3.845
202        1.280   2.562   0.000   3.841
203        1.279   2.567   0.000   3.846
204        1.279   2.566   0.000   3.845
205        1.279   2.565   0.000   3.845
206        1.279   2.567   0.000   3.846
207        1.279   2.561   0.000   3.840
208        1.591   3.625   0.000   5.216
209        1.593   3.630   0.000   5.223
210        1.591   3.627   0.000   5.217
------------------------------------------------
tot      206.685 406.704   9.672 623.061
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000   0.000  -0.000
  5       -0.000  -0.000   0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7       -0.000  -0.000   0.000  -0.000
  8       -0.000  -0.000   0.000  -0.000
  9       -0.000  -0.000   0.000   0.000
 10       -0.000  -0.000   0.000   0.000
 11        0.000  -0.000  -0.000   0.000
 12        0.000   0.000  -0.000   0.000
 13       -0.000  -0.000  -0.000  -0.000
 14       -0.000  -0.000  -0.000  -0.000
 15       -0.006  -0.004   0.553   0.542
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000  -0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000  -0.000   0.000  -0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.000   0.000  -0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.002   0.004   0.000   0.005
 73       -0.000  -0.000   0.000  -0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.002   0.004   0.000   0.006
 76       -0.000  -0.000   0.000  -0.000
 77        0.002   0.003   0.000   0.005
 78        0.002   0.004   0.000   0.006
 79        0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93       -0.000   0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000   0.000   0.000   0.000
 98       -0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.001
100       -0.000  -0.000   0.000  -0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.001
103       -0.000  -0.000   0.000  -0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
107        0.000   0.000   0.000   0.000
108        0.000   0.000   0.000   0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117       -0.000   0.000   0.000   0.000
118       -0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.020   0.059   0.000   0.079
121       -0.000  -0.000   0.000  -0.000
122       -0.000  -0.000   0.000  -0.000
123        0.020   0.065   0.000   0.085
124       -0.000  -0.000   0.000  -0.000
125        0.019   0.059   0.000   0.078
126        0.020   0.063   0.000   0.083
127       -0.000  -0.000   0.000  -0.000
128       -0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130       -0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137       -0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000   0.000   0.000   0.000
144       -0.000   0.000   0.000   0.000
145        0.000  -0.000   0.000  -0.000
146       -0.000   0.000   0.000   0.000
147        0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000   0.000   0.000   0.000
150        0.000  -0.000   0.000  -0.000
151       -0.000   0.000   0.000   0.000
152        0.001   0.003   0.000   0.004
153       -0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155        0.001   0.003   0.000   0.004
156        0.001   0.004   0.000   0.005
157       -0.000  -0.000   0.000  -0.000
158       -0.000  -0.000   0.000  -0.000
159        0.001   0.002   0.000   0.003
160        0.000   0.000   0.000   0.000
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164        0.000   0.000   0.000   0.000
165        0.000   0.000   0.000   0.000
166        0.000   0.000   0.000   0.000
167        0.000   0.000   0.000   0.000
168        0.003   0.002   0.000   0.005
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171        0.004   0.002   0.000   0.006
172       -0.000  -0.000   0.000  -0.000
173        0.003   0.001   0.000   0.005
174        0.004   0.002   0.000   0.006
175       -0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.000   0.000   0.000
179        0.000   0.000   0.000   0.000
180        0.000   0.000   0.000   0.000
181        0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184        0.000   0.000   0.000   0.000
185        0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187        0.000   0.000   0.000   0.000
188        0.000   0.000   0.000   0.000
189        0.000   0.000   0.000   0.000
190        0.000   0.000   0.000   0.000
191        0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193        0.000   0.000   0.000   0.000
194       -0.000  -0.000   0.000  -0.000
195        0.000   0.000   0.000   0.000
196        0.000   0.000   0.000   0.000
197       -0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.006   0.000   0.006
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.007   0.000   0.007
204        0.000   0.007   0.000   0.007
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207       -0.000   0.005   0.000   0.005
208       -0.000  -0.000   0.000  -0.000
209       -0.000  -0.000   0.000  -0.001
210        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.101   0.303   0.553   0.957
 
    FORLOC:  cpu time    0.2325: real time    0.2325
    FORNL :  cpu time   13.6395: real time   13.6713
    STRESS:  cpu time   17.2413: real time   17.3267
    FORCOR:  cpu time    0.9022: real time    0.9037
    OFIELD:  cpu time    0.0021: real time    0.0022

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

         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)  -14.34886

 E6    (eV) :    -9.7903
 E8    (eV) :    -4.5585
 % E8        : 31.77
    FORVDW:  cpu time    1.8248: real time    1.8277

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   533.50438   533.50438   533.50438
  Ewald   18864.13040 16544.73031 15491.58381  -256.15767   296.68182   237.94793
  Hartree 30850.19444 28482.16224 27575.17206  -206.32229   214.52630   183.70678
  E(xc)   -3533.50774 -3533.51228 -3534.09451    -0.18834     0.42804     0.26357
  Local  -60517.06208-55826.71822-53878.40442   458.54001  -505.03485  -418.21579
  n-local -1233.92028 -1237.83976 -1230.07793     0.33226    -1.62153    -1.15579
  augment   222.99193   229.61267   222.57553     0.07835     0.02286     0.02751
  Kinetic 14820.38070 14815.10313 14826.38635     3.70932    -4.95303    -2.61197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.75060    -6.74371    -6.76530    -0.00676     0.00283    -0.00309
  -------------------------------------------------------------------------------------
  Total      -0.03885     0.29877    -0.12002    -0.01512     0.05243    -0.04085
  in kB      -0.00925     0.07113    -0.02857    -0.00360     0.01248    -0.00972
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6729.61
      direct lattice vectors                 reciprocal lattice vectors
    18.846691901  0.003318944  0.006362757     0.053059717 -0.000009284 -0.000017927
     0.003318468 18.959883055  0.003491862    -0.000009285  0.052742945 -0.000009789
     0.006363580  0.003496388 18.832983391    -0.000017925 -0.000009776  0.053098340

  length of vectors
    18.846693267 18.959883667 18.832984791     0.053059721  0.052742947  0.053098344


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.211E+02 -.166E+02 0.312E+03   0.201E+02 0.157E+02 -.307E+03   0.903E+00 0.924E+00 -.494E+01
   0.369E+03 -.434E+02 -.167E+02   -.364E+03 0.437E+02 0.152E+02   -.526E+01 -.280E+00 0.150E+01
   -.196E+02 0.319E+03 -.185E+02   0.187E+02 -.314E+03 0.175E+02   0.920E+00 -.496E+01 0.966E+00
   0.112E+03 -.669E+00 -.154E+02   -.111E+03 0.606E+00 0.159E+02   -.158E+01 0.769E-01 -.581E+00
   -.109E+03 0.690E+00 -.130E+02   0.108E+03 -.689E+00 0.133E+02   0.150E+01 -.249E-02 -.271E+00
   -.140E+02 -.124E+03 -.187E+01   0.143E+02 0.123E+03 0.189E+01   -.399E+00 0.190E+01 -.952E-02
   -.130E+01 -.148E+02 0.114E+03   0.125E+01 0.153E+02 -.113E+03   0.582E-01 -.602E+00 -.159E+01
   -.407E+00 -.121E+02 -.112E+03   0.423E+00 0.123E+02 0.111E+03   -.178E-01 -.253E+00 0.150E+01
   -.155E+01 0.114E+03 -.152E+02   0.151E+01 -.113E+03 0.157E+02   0.500E-01 -.159E+01 -.618E+00
   -.506E+00 -.109E+03 -.134E+02   0.520E+00 0.108E+03 0.136E+02   -.130E-01 0.150E+01 -.249E+00
   0.112E+03 -.122E+02 -.243E+01   -.111E+03 0.127E+02 0.237E+01   -.161E+01 -.617E+00 0.776E-01
   -.109E+03 -.102E+02 -.144E+01   0.108E+03 0.105E+02 0.145E+01   0.154E+01 -.312E+00 -.987E-02
   -.124E+02 -.139E+02 -.126E+03   0.126E+02 0.140E+02 0.125E+03   -.283E+00 -.928E-01 0.177E+01
   -.153E+02 -.132E+02 0.128E+03   0.158E+02 0.133E+02 -.127E+03   -.673E+00 -.110E+00 -.186E+01
   -.642E+02 0.604E+03 -.935E+01   0.657E+02 -.604E+03 0.939E+01   -.146E+01 -.149E+00 -.369E-01
   -.420E+02 0.487E+02 -.464E+02   0.469E+02 -.512E+02 0.488E+02   -.489E+01 0.241E+01 -.245E+01
   0.424E+02 -.465E+02 0.497E+02   -.473E+02 0.489E+02 -.521E+02   0.492E+01 -.235E+01 0.243E+01
   0.417E+02 -.480E+02 -.481E+02   -.466E+02 0.504E+02 0.505E+02   0.491E+01 -.238E+01 -.243E+01
   -.432E+02 0.463E+02 0.475E+02   0.481E+02 -.487E+02 -.500E+02   -.488E+01 0.240E+01 0.248E+01
   0.438E+02 0.467E+02 0.479E+02   -.487E+02 -.491E+02 -.504E+02   0.488E+01 0.240E+01 0.249E+01
   -.419E+02 -.469E+02 -.468E+02   0.469E+02 0.492E+02 0.492E+02   -.496E+01 -.234E+01 -.236E+01
   -.425E+02 -.452E+02 0.487E+02   0.474E+02 0.475E+02 -.511E+02   -.494E+01 -.232E+01 0.240E+01
   0.421E+02 0.493E+02 -.473E+02   -.470E+02 -.517E+02 0.497E+02   0.488E+01 0.242E+01 -.246E+01
   -.426E+02 -.428E+02 0.500E+02   0.450E+02 0.478E+02 -.523E+02   -.234E+01 -.496E+01 0.230E+01
   0.486E+02 0.409E+02 -.470E+02   -.510E+02 -.458E+02 0.494E+02   0.245E+01 0.489E+01 -.239E+01
   -.473E+02 0.405E+02 -.487E+02   0.497E+02 -.454E+02 0.511E+02   -.243E+01 0.491E+01 -.239E+01
   0.426E+02 -.442E+02 0.475E+02   -.450E+02 0.491E+02 -.498E+02   0.238E+01 -.494E+01 0.231E+01
   0.461E+02 0.427E+02 0.477E+02   -.485E+02 -.476E+02 -.501E+02   0.244E+01 0.490E+01 0.242E+01
   -.441E+02 -.423E+02 -.482E+02   0.464E+02 0.473E+02 0.505E+02   -.235E+01 -.497E+01 -.227E+01
   0.451E+02 -.430E+02 -.464E+02   -.475E+02 0.479E+02 0.487E+02   0.240E+01 -.494E+01 -.229E+01
   -.457E+02 0.414E+02 0.503E+02   0.481E+02 -.463E+02 -.527E+02   -.239E+01 0.492E+01 0.241E+01
   0.474E+02 -.462E+02 -.413E+02   -.499E+02 0.486E+02 0.462E+02   0.240E+01 -.237E+01 -.492E+01
   -.419E+02 0.519E+02 0.390E+02   0.443E+02 -.545E+02 -.439E+02   -.241E+01 0.254E+01 0.484E+01
   -.472E+02 -.492E+02 0.402E+02   0.497E+02 0.516E+02 -.451E+02   -.242E+01 -.245E+01 0.487E+01
   0.409E+02 0.486E+02 -.403E+02   -.432E+02 -.511E+02 0.452E+02   0.234E+01 0.244E+01 -.492E+01
   0.419E+02 0.496E+02 0.405E+02   -.443E+02 -.521E+02 -.454E+02   0.242E+01 0.251E+01 0.486E+01
   -.463E+02 -.483E+02 -.405E+02   0.486E+02 0.507E+02 0.455E+02   -.234E+01 -.237E+01 -.495E+01
   -.410E+02 0.513E+02 -.391E+02   0.434E+02 -.538E+02 0.440E+02   -.234E+01 0.249E+01 -.489E+01
   0.482E+02 -.472E+02 0.411E+02   -.506E+02 0.497E+02 -.460E+02   0.246E+01 -.242E+01 0.487E+01
   -.395E+02 0.120E+03 -.113E+03   0.415E+02 -.122E+03 0.114E+03   -.196E+01 0.109E+01 -.919E+00
   0.387E+02 -.117E+03 0.128E+03   -.408E+02 0.118E+03 -.129E+03   0.204E+01 -.905E+00 0.108E+01
   0.369E+02 -.120E+03 -.120E+03   -.389E+02 0.121E+03 0.121E+03   0.200E+01 -.101E+01 -.998E+00
   -.443E+02 0.113E+03 0.119E+03   0.463E+02 -.114E+03 -.120E+03   -.199E+01 0.954E+00 0.999E+00
   0.469E+02 0.116E+03 0.122E+03   -.489E+02 -.117E+03 -.123E+03   0.206E+01 0.982E+00 0.104E+01
   -.341E+02 -.118E+03 -.117E+03   0.361E+02 0.118E+03 0.118E+03   -.200E+01 -.962E+00 -.970E+00
   -.379E+02 -.110E+03 0.123E+03   0.399E+02 0.111E+03 -.124E+03   -.198E+01 -.869E+00 0.106E+01
   0.410E+02 0.123E+03 -.118E+03   -.430E+02 -.124E+03 0.119E+03   0.201E+01 0.108E+01 -.959E+00
   -.994E+02 -.381E+02 0.129E+03   0.100E+03 0.400E+02 -.130E+03   -.834E+00 -.195E+01 0.103E+01
   0.121E+03 0.335E+02 -.116E+03   -.122E+03 -.356E+02 0.117E+03   0.112E+01 0.201E+01 -.927E+00
   -.116E+03 0.304E+02 -.122E+03   0.117E+03 -.324E+02 0.123E+03   -.102E+01 0.203E+01 -.103E+01
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   -.391E+03 0.557E+02 0.569E+02   0.422E+03 -.674E+02 -.766E+02   -.309E+02 0.118E+02 0.198E+02
   0.102E+03 -.783E+02 -.410E+03   -.115E+03 0.997E+02 0.439E+03   0.128E+02 -.214E+02 -.292E+02
   -.688E+02 0.654E+02 0.396E+03   0.803E+02 -.851E+02 -.427E+03   -.115E+02 0.198E+02 0.311E+02
   0.734E+02 0.534E+02 0.414E+03   -.854E+02 -.737E+02 -.444E+03   0.120E+02 0.203E+02 0.306E+02
   -.891E+02 -.792E+02 -.410E+03   0.101E+03 0.991E+02 0.441E+03   -.116E+02 -.199E+02 -.306E+02
   -.911E+02 -.791E+02 0.418E+03   0.102E+03 0.985E+02 -.449E+03   -.110E+02 -.194E+02 0.311E+02
   0.549E+02 0.443E+02 -.417E+03   -.659E+02 -.635E+02 0.448E+03   0.110E+02 0.192E+02 -.317E+02
   -.667E+02 0.647E+02 -.388E+03   0.787E+02 -.848E+02 0.418E+03   -.120E+02 0.202E+02 -.306E+02
   0.123E+03 -.849E+02 0.403E+03   -.137E+03 0.107E+03 -.430E+03   0.141E+02 -.226E+02 0.275E+02
   -.684E+01 0.385E+00 -.135E+03   0.687E+01 -.316E+00 0.136E+03   -.252E-01 -.705E-01 -.990E+00
   -.142E+03 -.126E+03 -.721E+01   0.143E+03 0.125E+03 0.726E+01   -.111E+01 0.172E+00 -.486E-01
   -.634E+01 -.126E+03 -.732E+01   0.637E+01 0.127E+03 0.736E+01   -.328E-01 -.987E+00 -.458E-01
 -----------------------------------------------------------------------------------------------
   0.802E+01 0.554E+01 0.100E+02   0.615E-12 -.327E-12 -.496E-12   -.802E+01 -.554E+01 -.100E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.58345     18.65847      6.92046        -0.008248     -0.010797     -0.009715
      6.93909      0.08702     18.58311        -0.006493      0.012359     -0.003751
     18.59349      6.93788     18.57011        -0.012225      0.002927     -0.011314
     16.26003     18.94765      9.49728         0.001029     -0.000109     -0.002065
      2.60297     18.94927      9.48895         0.004407     -0.001879      0.001086
      9.46023      2.63738      0.05055        -0.000232     -0.007494      0.001670
      0.01125      9.53142     16.27617         0.000129      0.000678     -0.005818
      0.01303      9.52673      2.63523         0.000456      0.000977      0.008851
      0.01010     16.34593      9.49872         0.003149      0.007916     -0.003163
      0.01461      2.57866      9.48365         0.002212     -0.005890     -0.001411
     16.26677      9.50816      0.04514        -0.006159     -0.001479      0.000467
      2.59300      9.50187      0.04666         0.008715      0.001227      0.002522
      9.45152      0.02027      2.52882         0.003182     -0.000419      0.004478
      9.46197      0.01447     16.39302        -0.001115     -0.002368     -0.003451
      9.45156     16.29723      0.04543         0.000913      0.012195     -0.000155
     16.78565     13.87808      5.09264         0.011065     -0.008796      0.002781
      2.06746      5.14128     13.75187        -0.014181      0.001262     -0.001120
      1.98803      5.06680      5.09423        -0.020520      0.007864      0.001595
     16.73237     13.82738     13.76622         0.015255     -0.003846     -0.003868
      2.13741     13.82537     13.76177        -0.003777     -0.001764     -0.002321
     16.88302      5.06745      5.09375         0.020686      0.000614      0.006902
     16.79828      5.13410     13.75139         0.007905      0.002935     -0.001279
      2.06729     13.89265      5.08916        -0.012038     -0.004579      0.002139
      5.15307     16.90684     13.84698         0.002897      0.007733      0.001237
     13.78893      2.05885      5.11927        -0.000730     -0.002915     -0.000208
      5.04827      2.02705      5.08480        -0.000588     -0.008890      0.004537
     13.70083     16.89484     13.83204        -0.003470      0.004559      0.001993
     13.71438      2.12013     13.73365        -0.000081     -0.003173     -0.004381
      5.07928     16.98434      5.00254        -0.003335      0.002556     -0.004524
     13.74706     16.94499      5.03135        -0.002737     -0.004135      0.001289
      5.12556      2.10384     13.76113         0.004795     -0.010928     -0.002658
     13.74019      5.15200     16.79788        -0.007673      0.002778      0.011849
      5.10710     13.84603      2.03588         0.001108      0.001026     -0.011620
      5.04501      5.09307      2.05091         0.000493     -0.003952     -0.008821
     13.72304     13.81216     16.85263        -0.006821     -0.004497      0.019224
     13.73920     13.83212      2.04382        -0.004682     -0.005043     -0.014498
      5.09215      5.13685     16.82988        -0.000236     -0.000808      0.009177
      5.14791     13.79735     16.84617         0.003925      0.000485      0.010293
     13.79085      5.11713      2.08339         0.002990      0.004326     -0.006457
     15.89479     14.31476      4.64394         0.002702     -0.004739     -0.007183
      2.96441      4.71022     14.19421         0.004366     -0.009762      0.002435
      2.88358      4.63317      4.65208        -0.002423     -0.012164      0.011270
     15.84425     14.26524     14.21892         0.002221     -0.004146      0.002296
      3.02509     14.26330     14.21637        -0.010316     -0.019907      0.006022
     15.97668      4.64327      4.66470         0.004123     -0.003280     -0.010137
     15.89629      4.70728     14.18757         0.006809     -0.013254     -0.018232
      2.95538     14.33210      4.63740         0.004722      0.006806     -0.000869
      4.72032     15.99911     14.26590        -0.000839      0.002641      0.010186
     14.23475      2.95041      4.68030         0.016262      0.002286     -0.002777
      4.60668      2.92214      4.64934        -0.003522      0.012338     -0.021085
     14.13828     15.99160     14.25569        -0.002825     -0.008294     -0.003932
     14.15934      3.01087     14.17481         0.003720      0.020028      0.003192
      4.64923     16.07332      4.58739        -0.004273     -0.018925     -0.010463
     14.18495     16.04031      4.61061        -0.011669      0.000992     -0.013678
      4.68741      2.99995     14.19771        -0.024438      0.013762     -0.001325
     14.17601      4.71673     15.90002        -0.002085      0.011576      0.007349
      4.66557     14.30657      2.91872         0.023696      0.012775     -0.012230
      4.60349      4.64682      2.94100         0.002185      0.005476     -0.007378
     14.15150     14.25722     15.95606         0.003724     -0.008992      0.001683
     14.18061     14.28837      2.92874        -0.015428     -0.000099     -0.008274
      4.66607      4.70668     15.92460        -0.007954      0.008148      0.010797
      4.71830     14.24867     15.95285        -0.016861     -0.018245      0.004177
     14.23752      4.67245      2.97172         0.007093      0.004080     -0.011417
     15.95466     16.09032      6.36363        -0.005812      0.001940      0.000196
      2.94030      2.94913     12.44939         0.008037     -0.010685      0.015475
      2.84660      2.85547      6.38189        -0.004620      0.006389      0.004981
     15.89090     16.02571     12.48293        -0.009156      0.014271      0.013983
      2.97521     16.02560     12.48211         0.003858      0.012746      0.003625
     16.02591      2.85730      6.38273        -0.000783      0.006494     -0.010012
     15.91715      2.95224     12.43828        -0.003845     -0.012582     -0.014254
      2.87987     16.12315      6.34345         0.001685      0.008511      0.002882
      6.42801     16.03252     16.08094         0.006882      0.014359      0.012300
     12.46063      2.94484      2.95675         0.001880      0.001332      0.003719
      6.34316      2.88258      2.88972         0.002494      0.004625      0.001063
     12.40694     16.01340     16.04287        -0.003302      0.011494     -0.009356
     12.41354      2.97817     15.92735         0.002433     -0.012027     -0.017912
      6.38491     16.08547      2.80077         0.002090     -0.006349     -0.004537
     12.42465     16.03476      2.85301        -0.006906      0.018042     -0.003495
      6.38426      2.92583     15.99482        -0.001125     -0.012197     -0.003513
     15.96472      6.42905     15.96902        -0.007252      0.002662      0.018468
      2.92494     12.54214      2.92343         0.000210     -0.009096      0.004902
      2.83884      6.38548      2.89545        -0.018006      0.014786      0.005864
     15.91034     12.50780     15.96488        -0.010759      0.018243      0.013770
     15.92742     12.52718      2.92900        -0.013413     -0.005931      0.009084
      2.87822      6.41812     15.99436        -0.010210      0.001807      0.001420
      2.96711     12.49231     15.95111         0.007723      0.013643      0.003569
     16.03327      6.38141      2.89605        -0.001811      0.002236      0.010893
     15.32791     15.47277      5.19290        -0.003540     -0.014401     -0.006203
      3.54823      3.57265     13.62036        -0.018746      0.014848      0.005150
      3.45913      3.48726      5.21710         0.001682     -0.002604     -0.001523
     15.27255     15.41741     13.66270         0.001444     -0.010434      0.019501
      3.59113     15.42114     13.66594         0.003082     -0.008380      0.008215
     15.39628      3.50179      5.23380        -0.004493      0.007577     -0.013065
     15.30973      3.57351     13.61035         0.010758     -0.001463      0.000096
      3.51327     15.49839      5.17847        -0.003064      0.020413     -0.005229
      5.28076     15.41225     15.41214        -0.001824     -0.007159      0.019322
     13.65470      3.53722      3.54988         0.012618      0.006370      0.014106
      5.17561      3.50152      3.50942        -0.016812      0.000885     -0.010785
     13.57690     15.40895     15.40282         0.019268     -0.006492      0.007698
     13.59246      3.58410     15.31831         0.007511      0.007189      0.009462
      5.22278     15.47587      3.45323        -0.003337     -0.004274     -0.016688
     13.61064     15.44509      3.47633         0.003360     -0.014348      0.007307
      5.24182      3.56585     15.35095        -0.018763      0.017131      0.003643
     15.32967      5.27542     15.33537        -0.006152     -0.012323     -0.010072
      3.53027     13.73649      3.50779        -0.018565      0.017495      0.013784
      3.45516      5.21145      3.51144         0.002193     -0.011028     -0.011481
     15.28691     13.68675     15.36577        -0.003120      0.016695     -0.004280
     15.32185     13.72297      3.51128         0.013012      0.014318      0.017630
      3.52122      5.27407     15.34932         0.008196     -0.021124      0.013066
      3.58546     13.67717     15.35792         0.005257      0.007554     -0.000217
     15.39999      5.22340      3.52710        -0.010091     -0.007104     -0.011570
     16.36687     17.43267      7.96081         0.012756     -0.008216      0.000991
      2.55361      1.58522     10.87713        -0.011953      0.006598      0.000759
      2.46159      1.49143      7.95924        -0.004252      0.007130     -0.002440
     16.29841     17.35725     10.88325         0.013080     -0.003468      0.004501
      2.57297     17.35106     10.87624        -0.011995     -0.012427      0.007373
     16.47722      1.44685      7.90507         0.022722      0.000361      0.002659
     16.28907      1.60992     10.84264         0.009620      0.010026      0.002271
      2.48626     17.45345      7.95219        -0.003246     -0.003918     -0.004327
      8.02910     16.36717     17.42783         0.002319      0.009974     -0.001239
     10.83764      2.59932      1.64540        -0.005284     -0.015766      0.011282
      7.91451      2.47572      1.52683         0.003719     -0.020709      0.002511
     10.82664     16.37986     17.39750        -0.005658      0.016061     -0.003870
     10.82072      2.60808     17.26983        -0.001737     -0.017195     -0.006188
      7.98977     16.42944      1.46342         0.009731      0.005937      0.004049
     10.81124     16.37613      1.53304        -0.002370      0.010932     -0.000730
      7.92818      2.51098     17.38829         0.009514     -0.012736     -0.005356
     17.34462      7.98903     16.39601        -0.002965      0.014926      0.003643
      1.59510     10.93165      2.57272         0.010965     -0.004752     -0.001394
      1.51022      7.99529      2.51587         0.009457      0.009064      0.002526
     17.26333     10.91851     16.33522         0.002880     -0.005481      0.005608
     17.25718     10.91291      2.58850        -0.007320     -0.008406     -0.007294
      1.46966      7.93535     16.47385         0.005293      0.006389      0.007525
      1.62975     10.88839     16.30935         0.003209     -0.011449      0.002608
     17.37207      7.98636      2.52453        -0.006201      0.010628      0.001949
     17.24337     16.39232     10.88829        -0.001277      0.016051     -0.001434
      1.50599      2.44231      7.96920         0.004219     -0.010115      0.007524
      1.59362      2.53228     10.87271         0.003677     -0.012457      0.001481
     17.32956     16.47799      7.94278        -0.001532      0.015288      0.011250
     17.38071      2.44953      7.96113        -0.000264     -0.012059      0.006691
      1.63734     16.37635     10.87218         0.010106      0.017741     -0.007447
      1.48763     16.54238      7.89783         0.005513      0.025491      0.008423
     17.26207      2.54462     10.85530        -0.008120     -0.016070      0.002043
     16.49353      7.91644      1.50018         0.005285      0.010100      0.007040
      2.56964     10.88892     17.27837        -0.005217     -0.003126     -0.013332
      2.47075      7.97242     17.38134         0.005065      0.014327     -0.003451
     16.28890     10.87945      1.64838         0.004212     -0.016766      0.005908
      2.55059     10.91585      1.62015        -0.002976     -0.007592      0.007610
     16.38933      7.98237     17.35663         0.002969      0.015047     -0.010502
     16.31287     10.90587     17.29311         0.003502     -0.006093     -0.003651
      2.44820      7.97617      1.54708         0.003702      0.011257      0.006160
      7.93111     17.46784      2.32585        -0.001847     -0.008595     -0.007969
     10.81968      1.64150     16.32608         0.003902      0.006208      0.016194
      7.88416      1.50394     16.48345         0.004193      0.012203      0.004630
     10.80643     17.35364      2.46595         0.010832     -0.011326     -0.011463
     10.80214     17.34419     16.45082         0.002812     -0.012728      0.008362
      7.92058      1.52436      2.48587         0.002803      0.007435     -0.008115
     10.85201      1.62109      2.57669         0.000721      0.012726     -0.013951
      7.90764     17.46154     16.64122        -0.006214     -0.004784      0.014048
     15.50262     17.20920      6.98026         0.000042     -0.002346     -0.016917
      3.40742      1.82613     11.85719         0.006446      0.003571      0.008559
      3.31066      1.72804      6.97016         0.002523     -0.002722     -0.014132
     15.44378     17.14692     11.87113         0.003742     -0.004599      0.007401
      3.41789     17.15032     11.87410         0.001010     -0.004373      0.007434
     15.61988      1.68294      6.91699         0.004665     -0.010957     -0.015880
     15.43697      1.84544     11.82604        -0.007928      0.003845      0.008276
      3.36241     17.21212      6.99097         0.001825     -0.005507     -0.014885
      7.12366     15.46865     17.10622        -0.000649      0.003839      0.006518
     11.83522      3.43704      1.86491        -0.012005     -0.000679     -0.010725
      6.93201      3.33410      1.75920        -0.000847     -0.017119     -0.007101
     11.81382     15.54082     17.16736        -0.015209      0.003513      0.008378
     11.80838      3.45349     17.03837        -0.011790     -0.004350      0.013614
      7.03597     15.55758      1.73248         0.003980      0.011678     -0.005271
     11.80834     15.54414      1.75012        -0.013819     -0.001847     -0.010991
      6.99848      3.40567     17.10228         0.008444     -0.003449      0.015952
     17.09873      7.02120     15.52306         0.010457      0.003004     -0.011844
      1.81001     11.94172      3.39869        -0.006700      0.000902      0.007512
      1.73220      7.00592      3.36839         0.001091     -0.006134      0.006686
     17.03122     11.91321     15.49445         0.006824     -0.010552     -0.003219
     17.04968     11.93582      3.39979         0.009391     -0.001331      0.001004
      1.70547      6.96298     15.59786        -0.010758     -0.001192     -0.000577
      1.85872     11.88470     15.46944         0.002478     -0.010594     -0.009075
     17.10609      7.03678      3.40441         0.006542     -0.003099      0.006845
     17.00718     15.54993     11.88091         0.012015      0.006464     -0.011564
      1.72471      3.30503      6.98858        -0.009736     -0.011756      0.003486
      1.81542      3.39581     11.84866        -0.004677     -0.003934     -0.009876
     17.09055     15.63344      6.94742         0.008472      0.004712      0.002751
     17.12051      3.33870      7.01908         0.006502     -0.007937      0.005994
      1.87021     15.53794     11.86917         0.000051      0.004147     -0.011425
      1.71500     15.70281      6.89204        -0.006878      0.005146     -0.002690
     17.04863      3.39392     11.84502         0.016006     -0.004026     -0.008945
     15.64756      6.91216      1.71345         0.005558     -0.005262     -0.010387
      3.41518     11.88387     17.07345         0.008058     -0.001053      0.000884
      3.35791      7.03290     17.10332         0.009170      0.003633      0.007936
     15.44733     11.88112      1.84258        -0.004730     -0.006440     -0.008261
      3.39253     11.91547      1.82039         0.006298     -0.007010     -0.014865
     15.52122      7.01174     17.10948        -0.009547     -0.003552     -0.001096
     15.45702     11.89135     17.08101        -0.000079     -0.004289      0.001076
      3.28775      6.97343      1.76234         0.011890      0.004732     -0.011989
      6.92724     17.26885      3.16937        -0.014944      0.006469      0.005851
     11.80943      1.85522     15.47552         0.008274      0.002961     -0.003928
      6.91886      1.74605     15.60392        -0.005156     -0.001340     -0.007514
     11.81162     17.15460      3.30030         0.011993      0.000479      0.011614
     11.78750     17.13013     15.59537         0.003326     -0.003368     -0.001629
      6.94400      1.75908      3.34779        -0.010938     -0.004967      0.004027
     11.86044      1.81963      3.40807         0.011379      0.000126      0.003618
      6.90072     17.26539     15.79111        -0.023053      0.013248     -0.003456
      0.00885     18.92790      9.57856         0.002938      0.000784     -0.002492
      9.58947      0.11943      0.04253        -0.000641      0.001639     -0.000983
      0.00648      9.59757      0.03441         0.001219     -0.008587      0.001934
 -----------------------------------------------------------------------------------
    total drift:                               -0.000752      0.004414     -0.000815


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1579.45140444 eV

  energy  without entropy=    -1579.45140444  energy(sigma->0) =    -1579.45140444
 


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


    POTLOK:  cpu time    0.8211: real time    0.8217


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


 stress matrix after NEB project (eV)
     -0.03885     -0.01512     -0.04085
     -0.01512      0.29877      0.05243
     -0.04085      0.05243     -0.12002
  FORCES: max atom, RMS     0.029569    0.015263
  FORCE total and by dimension    0.221180    0.025491
  Stress total and by dimension    0.338336    0.298772
 writing wavefunctions
     LOOP+:  cpu time  123.8648: real time  124.4566
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.964   0.000   5.990
  3        0.024   5.963   0.000   5.987
  4        0.142   0.147   0.052   0.342
  5        0.143   0.148   0.053   0.344
  6        0.144   0.154   0.055   0.353
  7        0.142   0.146   0.052   0.340
  8        0.143   0.148   0.053   0.344
  9        0.139   0.141   0.049   0.329
 10        0.145   0.153   0.055   0.353
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.142   0.150   0.054   0.346
 14        0.141   0.148   0.053   0.341
 15        0.373   0.371   9.090   9.834
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.638   0.048   0.000   0.686
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.686
 38        0.637   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.642
 41        0.870   1.771   0.000   2.640
 42        0.869   1.772   0.000   2.641
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.641
 45        0.869   1.772   0.000   2.641
 46        0.869   1.772   0.000   2.642
 47        0.870   1.771   0.000   2.641
 48        0.868   1.767   0.000   2.635
 49        0.870   1.773   0.000   2.643
 50        0.870   1.774   0.000   2.644
 51        0.868   1.768   0.000   2.636
 52        0.871   1.773   0.000   2.644
 53        0.867   1.767   0.000   2.635
 54        0.868   1.768   0.000   2.636
 55        0.871   1.774   0.000   2.644
 56        0.870   1.773   0.000   2.642
 57        0.870   1.771   0.000   2.641
 58        0.870   1.772   0.000   2.642
 59        0.870   1.772   0.000   2.641
 60        0.870   1.771   0.000   2.641
 61        0.869   1.772   0.000   2.641
 62        0.870   1.771   0.000   2.641
 63        0.870   1.771   0.000   2.641
 64        0.874   1.764   0.000   2.638
 65        0.874   1.778   0.000   2.652
 66        0.875   1.774   0.000   2.649
 67        0.873   1.769   0.000   2.642
 68        0.873   1.770   0.000   2.643
 69        0.875   1.771   0.000   2.647
 70        0.875   1.776   0.000   2.651
 71        0.874   1.766   0.000   2.639
 72        0.873   1.761   0.000   2.634
 73        0.874   1.778   0.000   2.653
 74        0.875   1.774   0.000   2.649
 75        0.872   1.767   0.000   2.639
 76        0.875   1.777   0.000   2.652
 77        0.872   1.765   0.000   2.638
 78        0.872   1.770   0.000   2.642
 79        0.876   1.772   0.000   2.647
 80        0.875   1.766   0.000   2.642
 81        0.874   1.776   0.000   2.650
 82        0.874   1.772   0.000   2.646
 83        0.874   1.772   0.000   2.646
 84        0.874   1.774   0.000   2.648
 85        0.875   1.769   0.000   2.644
 86        0.874   1.773   0.000   2.647
 87        0.875   1.769   0.000   2.643
 88        0.860   1.785   0.000   2.646
 89        0.863   1.787   0.000   2.650
 90        0.863   1.788   0.000   2.651
 91        0.861   1.783   0.000   2.644
 92        0.861   1.781   0.000   2.642
 93        0.862   1.789   0.000   2.651
 94        0.863   1.788   0.000   2.651
 95        0.860   1.782   0.000   2.643
 96        0.860   1.784   0.000   2.643
 97        0.863   1.787   0.000   2.651
 98        0.863   1.789   0.000   2.652
 99        0.861   1.783   0.000   2.644
100        0.863   1.789   0.000   2.652
101        0.860   1.782   0.000   2.643
102        0.861   1.782   0.000   2.643
103        0.863   1.791   0.000   2.653
104        0.861   1.789   0.000   2.651
105        0.863   1.786   0.000   2.649
106        0.862   1.786   0.000   2.648
107        0.862   1.786   0.000   2.648
108        0.862   1.786   0.000   2.649
109        0.862   1.787   0.000   2.648
110        0.862   1.785   0.000   2.648
111        0.861   1.786   0.000   2.648
112        1.266   2.574   0.000   3.841
113        1.264   2.584   0.000   3.847
114        1.266   2.579   0.000   3.845
115        1.263   2.584   0.000   3.847
116        1.263   2.581   0.000   3.845
117        1.265   2.576   0.000   3.841
118        1.263   2.585   0.000   3.848
119        1.267   2.575   0.000   3.842
120        1.258   2.568   0.000   3.826
121        1.264   2.584   0.000   3.849
122        1.267   2.578   0.000   3.845
123        1.254   2.573   0.000   3.826
124        1.264   2.585   0.000   3.849
125        1.257   2.568   0.000   3.825
126        1.254   2.572   0.000   3.826
127        1.268   2.576   0.000   3.844
128        1.266   2.575   0.000   3.841
129        1.264   2.583   0.000   3.847
130        1.266   2.578   0.000   3.844
131        1.263   2.585   0.000   3.847
132        1.264   2.583   0.000   3.846
133        1.265   2.574   0.000   3.840
134        1.263   2.584   0.000   3.846
135        1.267   2.577   0.000   3.844
136        1.262   2.581   0.000   3.844
137        1.266   2.582   0.000   3.848
138        1.264   2.586   0.000   3.850
139        1.266   2.571   0.000   3.836
140        1.268   2.580   0.000   3.848
141        1.262   2.580   0.000   3.842
142        1.265   2.571   0.000   3.836
143        1.264   2.586   0.000   3.850
144        1.265   2.575   0.000   3.840
145        1.264   2.583   0.000   3.847
146        1.267   2.577   0.000   3.844
147        1.263   2.584   0.000   3.847
148        1.264   2.583   0.000   3.847
149        1.266   2.576   0.000   3.843
150        1.263   2.585   0.000   3.848
151        1.266   2.578   0.000   3.844
152        1.267   2.572   0.000   3.840
153        1.263   2.582   0.000   3.845
154        1.266   2.575   0.000   3.841
155        1.265   2.580   0.000   3.845
156        1.264   2.582   0.000   3.845
157        1.266   2.577   0.000   3.843
158        1.264   2.580   0.000   3.844
159        1.266   2.572   0.000   3.838
160        1.280   2.561   0.000   3.841
161        1.279   2.567   0.000   3.846
162        1.279   2.565   0.000   3.844
163        1.279   2.565   0.000   3.844
164        1.278   2.566   0.000   3.844
165        1.279   2.562   0.000   3.842
166        1.279   2.566   0.000   3.845
167        1.279   2.563   0.000   3.843
168        1.279   2.561   0.000   3.841
169        1.279   2.570   0.000   3.849
170        1.279   2.567   0.000   3.846
171        1.278   2.567   0.000   3.845
172        1.279   2.570   0.000   3.849
173        1.278   2.563   0.000   3.841
174        1.278   2.567   0.000   3.845
175        1.280   2.566   0.000   3.846
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.845
178        1.279   2.565   0.000   3.844
179        1.279   2.566   0.000   3.844
180        1.279   2.567   0.000   3.846
181        1.279   2.562   0.000   3.841
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.844
184        1.278   2.565   0.000   3.843
185        1.279   2.567   0.000   3.846
186        1.279   2.569   0.000   3.847
187        1.280   2.560   0.000   3.839
188        1.280   2.566   0.000   3.846
189        1.279   2.564   0.000   3.843
190        1.279   2.560   0.000   3.839
191        1.279   2.569   0.000   3.848
192        1.279   2.562   0.000   3.841
193        1.279   2.567   0.000   3.846
194        1.280   2.565   0.000   3.845
195        1.279   2.566   0.000   3.845
196        1.279   2.567   0.000   3.846
197        1.280   2.562   0.000   3.842
198        1.279   2.566   0.000   3.845
199        1.279   2.566   0.000   3.844
200        1.279   2.564   0.000   3.844
201        1.279   2.566   0.000   3.845
202        1.280   2.562   0.000   3.841
203        1.279   2.567   0.000   3.846
204        1.279   2.566   0.000   3.845
205        1.279   2.565   0.000   3.845
206        1.279   2.567   0.000   3.846
207        1.279   2.561   0.000   3.840
208        1.591   3.625   0.000   5.216
209        1.593   3.630   0.000   5.223
210        1.591   3.627   0.000   5.217
------------------------------------------------
tot      206.685 406.704   9.672 623.061
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000   0.000  -0.000
  5       -0.000  -0.000   0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7       -0.000  -0.000   0.000  -0.000
  8       -0.000  -0.000   0.000  -0.000
  9       -0.000  -0.000   0.000   0.000
 10       -0.000  -0.000   0.000   0.000
 11        0.000  -0.000  -0.000   0.000
 12        0.000   0.000  -0.000   0.000
 13       -0.000  -0.000  -0.000  -0.000
 14       -0.000  -0.000  -0.000  -0.000
 15       -0.006  -0.004   0.553   0.542
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000  -0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000  -0.000   0.000  -0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.000   0.000  -0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.002   0.004   0.000   0.005
 73       -0.000  -0.000   0.000  -0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.002   0.004   0.000   0.006
 76       -0.000  -0.000   0.000  -0.000
 77        0.002   0.003   0.000   0.005
 78        0.002   0.004   0.000   0.006
 79        0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93       -0.000   0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000   0.000   0.000   0.000
 98       -0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.001
100       -0.000  -0.000   0.000  -0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.001
103       -0.000  -0.000   0.000  -0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
107        0.000   0.000   0.000   0.000
108        0.000   0.000   0.000   0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117       -0.000   0.000   0.000   0.000
118       -0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.020   0.059   0.000   0.079
121       -0.000  -0.000   0.000  -0.000
122       -0.000  -0.000   0.000  -0.000
123        0.020   0.065   0.000   0.085
124       -0.000  -0.000   0.000  -0.000
125        0.019   0.059   0.000   0.078
126        0.020   0.063   0.000   0.083
127       -0.000  -0.000   0.000  -0.000
128       -0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130       -0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137       -0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000   0.000   0.000   0.000
144       -0.000   0.000   0.000   0.000
145        0.000  -0.000   0.000  -0.000
146       -0.000   0.000   0.000   0.000
147        0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000   0.000   0.000   0.000
150        0.000  -0.000   0.000  -0.000
151       -0.000   0.000   0.000   0.000
152        0.001   0.003   0.000   0.004
153       -0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155        0.001   0.003   0.000   0.004
156        0.001   0.004   0.000   0.005
157       -0.000  -0.000   0.000  -0.000
158       -0.000  -0.000   0.000  -0.000
159        0.001   0.002   0.000   0.003
160        0.000   0.000   0.000   0.000
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164        0.000   0.000   0.000   0.000
165        0.000   0.000   0.000   0.000
166        0.000   0.000   0.000   0.000
167        0.000   0.000   0.000   0.000
168        0.003   0.002   0.000   0.005
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171        0.004   0.002   0.000   0.006
172       -0.000  -0.000   0.000  -0.000
173        0.003   0.001   0.000   0.005
174        0.004   0.002   0.000   0.006
175       -0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.000   0.000   0.000
179        0.000   0.000   0.000   0.000
180        0.000   0.000   0.000   0.000
181        0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184        0.000   0.000   0.000   0.000
185        0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187        0.000   0.000   0.000   0.000
188        0.000   0.000   0.000   0.000
189        0.000   0.000   0.000   0.000
190        0.000   0.000   0.000   0.000
191        0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193        0.000   0.000   0.000   0.000
194       -0.000  -0.000   0.000  -0.000
195        0.000   0.000   0.000   0.000
196        0.000   0.000   0.000   0.000
197       -0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.006   0.000   0.006
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.007   0.000   0.007
204        0.000   0.007   0.000   0.007
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207       -0.000   0.005   0.000   0.005
208       -0.000  -0.000   0.000  -0.000
209       -0.000  -0.000   0.000  -0.001
210        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.101   0.303   0.553   0.957
 

 total amount of memory used by VASP on root node   183332. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39617. kBytes
   fftplans  :      14052. kBytes
   grid      :      51853. kBytes
   one-center:        326. kBytes
   wavefun   :      47484. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      247.860
                            User time (sec):      243.749
                          System time (sec):        4.111
                         Elapsed time (sec):      251.038
  
                   Maximum memory used (kb):      461748.
                   Average memory used (kb):           0.
  
                          Minor page faults:       114127
                          Major page faults:           10
                 Voluntary context switches:         6784
