 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.24  09:59:44
 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 Ni 02Aug2007                  
 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 Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE 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 Ni 02Aug2007                  :
 energy of atom  3       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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 Ni  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 Ni  H  C  N Cl                    
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.637  0.984  0.972-
   2  0.002  0.989  0.629- 209 2.70
   3  0.025  0.637  0.973-
   4  0.496  0.007  0.141- 115 2.12 118 2.12 112 2.12 117 2.17 208 2.62   9 3.64
   5  0.497  0.004  0.864- 116 2.10 113 2.12 114 2.18 119 2.20 208 2.55  10 3.61
   6  0.998  0.861  0.499- 121 2.10 124 2.11 127 2.14 122 2.16 209 2.46  13 3.57  14 3.59
   7  0.136  0.498  0.001- 131 2.10 134 2.12 133 2.16 128 2.20 210 2.58  12 3.63
   8  0.858  0.498  0.002- 132 2.11 129 2.13 135 2.13 130 2.16 210 2.59  11 3.64
   9  0.497  0.141  0.002- 136 2.14 141 2.14 139 2.16 142 2.19 208 2.57   4 3.64
  10  0.497  0.871  0.002- 143 2.07 138 2.10 137 2.11 140 2.18 208 2.59   5 3.61
  11  0.996  0.503  0.140- 150 2.11 147 2.11 144 2.13 149 2.15 210 2.61   8 3.64
  12  0.997  0.500  0.864- 148 2.10 145 2.11 146 2.16 151 2.20 210 2.55   7 3.63
  13  0.869  1.000  0.501- 155 2.10 158 2.14 157 2.14 152 2.22 209 2.44   6 3.57
  14  0.129  0.999  0.498- 156 2.12 153 2.13 154 2.17 159 2.19 209 2.45   6 3.59
  15  0.999  0.141  0.501- 120 1.90 125 1.90 126 1.91 123 1.91
  16  0.736  0.265  0.109-  40 1.09
  17  0.277  0.724  0.887-  41 1.09
  18  0.720  0.723  0.888-  42 1.09
  19  0.268  0.277  0.116-  43 1.09
  20  0.268  0.270  0.889-  44 1.09
  21  0.728  0.736  0.102-  45 1.09
  22  0.275  0.729  0.108-  46 1.09
  23  0.726  0.273  0.885-  47 1.09
  24  0.265  0.111  0.724-  48 1.09
  25  0.729  0.895  0.267-  49 1.09
  26  0.718  0.880  0.722-  50 1.09
  27  0.257  0.110  0.271-  51 1.09
  28  0.281  0.878  0.281-  52 1.09
  29  0.745  0.103  0.734-  53 1.09
  30  0.734  0.111  0.278-  54 1.09
  31  0.271  0.889  0.730-  55 1.09
  32  0.108  0.729  0.268-  56 1.09
  33  0.890  0.279  0.722-  57 1.09
  34  0.890  0.730  0.732-  58 1.09
  35  0.106  0.281  0.280-  59 1.09
  36  0.901  0.268  0.271-  60 1.09
  37  0.116  0.720  0.720-  61 1.09
  38  0.098  0.268  0.732-  62 1.09
  39  0.878  0.723  0.277-  63 1.09
  40  0.760  0.243  0.157-  16 1.09 108 1.40  88 1.40
  41  0.254  0.746  0.839-  17 1.09  89 1.40 109 1.40
  42  0.743  0.746  0.840-  18 1.09  90 1.40 106 1.40
  43  0.243  0.253  0.163-  19 1.09 107 1.40  91 1.40
  44  0.243  0.247  0.841-  20 1.09 110 1.40  92 1.40
  45  0.749  0.757  0.152-  21 1.09  93 1.40 111 1.40
  46  0.252  0.750  0.157-  22 1.09  94 1.40 104 1.40
  47  0.752  0.250  0.838-  23 1.09 105 1.40  95 1.40
  48  0.241  0.157  0.749-  24 1.09  92 1.40  96 1.40
  49  0.749  0.846  0.245-  25 1.09  97 1.40  93 1.40
  50  0.742  0.834  0.747-  26 1.09  98 1.40  90 1.40
  51  0.237  0.159  0.250-  27 1.09  91 1.40  99 1.40
  52  0.256  0.834  0.255-  28 1.09 100 1.40  94 1.40
  53  0.762  0.154  0.754-  29 1.09  95 1.40 101 1.41
  54  0.759  0.156  0.252-  30 1.09  88 1.40 102 1.41
  55  0.250  0.839  0.750-  31 1.09 103 1.40  89 1.40
  56  0.159  0.749  0.247-  32 1.09 100 1.40 104 1.40
  57  0.844  0.253  0.747-  33 1.09 101 1.40 105 1.40
  58  0.839  0.750  0.752-  34 1.09  98 1.40 106 1.40
  59  0.152  0.256  0.255-  35 1.09  99 1.40 107 1.40
  60  0.853  0.244  0.248-  36 1.09 108 1.40 102 1.40
  61  0.163  0.745  0.745-  37 1.09 103 1.40 109 1.40
  62  0.147  0.245  0.753-  38 1.09  96 1.40 110 1.40
  63  0.834  0.750  0.251-  39 1.09  97 1.40 111 1.40
  64  0.663  0.154  0.158- 160 1.35 187 1.36  88 1.47
  65  0.339  0.847  0.847- 186 1.35 161 1.35  89 1.46
  66  0.649  0.838  0.840- 185 1.35 162 1.35  90 1.46
  67  0.331  0.156  0.156- 163 1.35 184 1.36  91 1.47
  68  0.339  0.158  0.840- 164 1.35 189 1.36  92 1.47
  69  0.665  0.858  0.145- 188 1.35 165 1.36  93 1.46
  70  0.350  0.839  0.163- 191 1.35 166 1.36  94 1.46
  71  0.668  0.150  0.848- 167 1.35 190 1.36  95 1.47
  72  0.142  0.153  0.660- 207 1.35 168 1.36  96 1.47
  73  0.838  0.843  0.343- 169 1.35 206 1.35  97 1.46
  74  0.842  0.844  0.660- 170 1.35 205 1.35  98 1.46
  75  0.144  0.159  0.345- 204 1.35 171 1.36  99 1.47
  76  0.159  0.838  0.344- 172 1.35 201 1.35 100 1.46
  77  0.859  0.154  0.661- 200 1.35 173 1.36 101 1.47
  78  0.853  0.156  0.346- 203 1.35 174 1.36 102 1.47
  79  0.155  0.843  0.659- 175 1.35 202 1.35 103 1.46
  80  0.151  0.665  0.147- 176 1.35 197 1.36 104 1.46
  81  0.838  0.348  0.837- 196 1.35 177 1.35 105 1.46
  82  0.845  0.662  0.850- 199 1.35 178 1.36 106 1.46
  83  0.156  0.351  0.164- 198 1.35 179 1.35 107 1.46
  84  0.853  0.335  0.152- 195 1.35 180 1.35 108 1.46
  85  0.162  0.652  0.838- 194 1.35 181 1.36 109 1.46
  86  0.147  0.336  0.848- 193 1.35 182 1.35 110 1.46
  87  0.837  0.659  0.156- 183 1.35 192 1.35 111 1.46
  88  0.728  0.184  0.190-  40 1.40  54 1.40  64 1.47
  89  0.281  0.809  0.811-  55 1.40  41 1.40  65 1.46
  90  0.711  0.804  0.807-  50 1.40  42 1.40  66 1.46
  91  0.270  0.190  0.190-  43 1.40  51 1.40  67 1.47
  92  0.274  0.188  0.809-  44 1.40  48 1.40  68 1.47
  93  0.722  0.819  0.181-  49 1.40  45 1.40  69 1.46
  94  0.286  0.806  0.192-  52 1.40  46 1.40  70 1.46
  95  0.728  0.185  0.812-  47 1.40  53 1.40  71 1.47
  96  0.178  0.186  0.721-  62 1.40  48 1.40  72 1.47
  97  0.806  0.812  0.280-  49 1.40  63 1.40  73 1.46
  98  0.806  0.808  0.719-  50 1.40  58 1.40  74 1.46
  99  0.178  0.192  0.283-  59 1.40  51 1.40  75 1.47
 100  0.192  0.806  0.282-  52 1.40  56 1.40  76 1.46
 101  0.821  0.188  0.721-  57 1.40  53 1.41  77 1.47
 102  0.821  0.186  0.281-  60 1.40  54 1.41  78 1.47
 103  0.191  0.807  0.718-  55 1.40  61 1.40  79 1.46
 104  0.189  0.722  0.185-  56 1.40  46 1.40  80 1.46
 105  0.810  0.283  0.806-  47 1.40  57 1.40  81 1.46
 106  0.808  0.719  0.813-  58 1.40  42 1.40  82 1.46
 107  0.184  0.286  0.195-  43 1.40  59 1.40  83 1.46
 108  0.822  0.273  0.187-  40 1.40  60 1.40  84 1.46
 109  0.195  0.714  0.806-  61 1.40  41 1.40  85 1.46
 110  0.180  0.275  0.814-  44 1.40  62 1.40  86 1.46
 111  0.805  0.722  0.187-  63 1.40  45 1.40  87 1.46
 112  0.572  0.089  0.140- 160 1.32 139 1.35   4 2.12
 113  0.417  0.924  0.871- 161 1.32 138 1.35   5 2.12
 114  0.572  0.916  0.866- 162 1.33 137 1.35   5 2.18
 115  0.415  0.084  0.133- 163 1.32 136 1.35   4 2.12
 116  0.429  0.092  0.860- 164 1.33 141 1.35   5 2.10
 117  0.583  0.933  0.126- 165 1.32 140 1.35   4 2.17
 118  0.431  0.915  0.144- 166 1.32 143 1.35   4 2.12
 119  0.589  0.075  0.879- 167 1.34 142 1.36   5 2.20
 120  0.072  0.136  0.572- 168 1.32 159 1.35  15 1.90
 121  0.909  0.861  0.430- 169 1.32 158 1.35   6 2.10
 122  0.919  0.873  0.583- 170 1.33 157 1.35   6 2.16
 123  0.073  0.138  0.431- 171 1.32 156 1.35  15 1.91
 124  0.085  0.860  0.427- 172 1.32 153 1.35   6 2.11
 125  0.929  0.137  0.574- 173 1.31 152 1.35  15 1.90
 126  0.924  0.138  0.432- 174 1.32 155 1.35  15 1.91
 127  0.077  0.870  0.581- 175 1.32 154 1.35   6 2.14
 128  0.119  0.591  0.069- 176 1.34 149 1.35   7 2.20
 129  0.855  0.432  0.910- 177 1.32 148 1.35   8 2.13
 130  0.868  0.582  0.925- 178 1.32 151 1.35   8 2.16
 131  0.139  0.436  0.094- 179 1.32 150 1.35   7 2.10
 132  0.869  0.419  0.081- 180 1.32 147 1.35   8 2.11
 133  0.140  0.569  0.911- 181 1.32 146 1.36   7 2.16
 134  0.127  0.418  0.922- 182 1.32 145 1.35   7 2.12
 135  0.857  0.573  0.086- 183 1.33 144 1.35   8 2.13
 136  0.417  0.136  0.083- 184 1.32 115 1.35   9 2.14
 137  0.566  0.862  0.913- 185 1.32 114 1.35  10 2.11
 138  0.415  0.877  0.925- 186 1.32 113 1.35  10 2.10
 139  0.576  0.136  0.086- 187 1.33 112 1.35   9 2.16
 140  0.592  0.895  0.066- 188 1.34 117 1.35  10 2.18
 141  0.426  0.141  0.911- 189 1.32 116 1.35   9 2.14
 142  0.582  0.132  0.922- 190 1.32 119 1.36   9 2.19
 143  0.437  0.864  0.094- 191 1.32 118 1.35  10 2.07
 144  0.909  0.575  0.137- 192 1.32 135 1.35  11 2.13
 145  0.075  0.420  0.871- 193 1.32 134 1.35  12 2.11
 146  0.086  0.572  0.863- 194 1.33 133 1.36  12 2.16
 147  0.920  0.422  0.132- 195 1.32 132 1.35  11 2.11
 148  0.905  0.436  0.858- 196 1.32 129 1.35  12 2.10
 149  0.072  0.588  0.124- 197 1.32 128 1.35  11 2.15
 150  0.088  0.438  0.145- 198 1.32 131 1.35  11 2.11
 151  0.925  0.590  0.882- 199 1.33 130 1.35  12 2.20
 152  0.893  0.076  0.587- 200 1.33 125 1.35  13 2.22
 153  0.135  0.911  0.426- 201 1.32 124 1.35  14 2.13
 154  0.128  0.920  0.582- 202 1.32 127 1.35  14 2.17
 155  0.872  0.089  0.434- 203 1.32 126 1.35  13 2.10
 156  0.123  0.087  0.429- 204 1.32 123 1.35  14 2.12
 157  0.866  0.921  0.582- 205 1.32 122 1.35  13 2.14
 158  0.861  0.914  0.427- 206 1.32 121 1.35  13 2.14
 159  0.112  0.078  0.581- 207 1.33 120 1.35  14 2.19
 160  0.626  0.098  0.185- 112 1.32  64 1.35
 161  0.370  0.906  0.821- 113 1.32  65 1.35
 162  0.624  0.901  0.819- 114 1.33  66 1.35
 163  0.362  0.096  0.178- 115 1.32  67 1.35
 164  0.375  0.101  0.815- 116 1.33  68 1.35
 165  0.628  0.912  0.176- 117 1.32  69 1.36
 166  0.377  0.900  0.188- 118 1.32  70 1.36
 167  0.642  0.085  0.833- 119 1.34  71 1.35
 168  0.089  0.184  0.621- 120 1.32  72 1.36
 169  0.895  0.816  0.378- 121 1.32  73 1.35
 170  0.905  0.824  0.632- 122 1.33  74 1.35
 171  0.085  0.184  0.379- 123 1.32  75 1.36
 172  0.099  0.814  0.376- 124 1.32  76 1.35
 173  0.909  0.186  0.620- 125 1.31  77 1.36
 174  0.914  0.181  0.378- 126 1.32  78 1.36
 175  0.093  0.821  0.628- 127 1.32  79 1.35
 176  0.168  0.640  0.082- 128 1.34  80 1.35
 177  0.813  0.378  0.898- 129 1.32  81 1.35
 178  0.817  0.627  0.906- 130 1.32  82 1.36
 179  0.182  0.382  0.105- 131 1.32  83 1.35
 180  0.827  0.365  0.093- 132 1.32  84 1.35
 181  0.188  0.619  0.897- 133 1.32  85 1.36
 182  0.172  0.367  0.909- 134 1.32  86 1.35
 183  0.812  0.626  0.097- 135 1.33  87 1.35
 184  0.365  0.181  0.097- 136 1.32  67 1.36
 185  0.614  0.813  0.898- 137 1.32  66 1.35
 186  0.367  0.828  0.911- 138 1.32  65 1.35
 187  0.633  0.178  0.097- 139 1.33  64 1.36
 188  0.644  0.847  0.077- 140 1.34  69 1.35
 189  0.371  0.183  0.900- 141 1.32  68 1.36
 190  0.631  0.179  0.904- 142 1.32  71 1.36
 191  0.386  0.816  0.105- 143 1.32  70 1.35
 192  0.897  0.628  0.181- 144 1.32  87 1.35
 193  0.087  0.369  0.825- 145 1.32  86 1.35
 194  0.099  0.624  0.817- 146 1.33  85 1.35
 195  0.911  0.369  0.177- 147 1.32  84 1.35
 196  0.896  0.384  0.812- 148 1.32  81 1.35
 197  0.091  0.634  0.173- 149 1.32  80 1.36
 198  0.097  0.385  0.189- 150 1.32  83 1.35
 199  0.912  0.640  0.834- 151 1.33  82 1.35
 200  0.849  0.086  0.642- 152 1.33  77 1.35
 201  0.182  0.899  0.375- 153 1.32  76 1.35
 202  0.177  0.905  0.630- 154 1.32  79 1.35
 203  0.827  0.099  0.380- 155 1.32  78 1.35
 204  0.168  0.099  0.375- 156 1.32  75 1.35
 205  0.817  0.903  0.630- 157 1.32  74 1.35
 206  0.816  0.904  0.373- 158 1.32  73 1.35
 207  0.156  0.088  0.636- 159 1.33  72 1.35
 208  0.491  0.006  0.001-   5 2.55   9 2.57  10 2.59   4 2.62
 209  0.999  0.989  0.485-  13 2.44  14 2.45   6 2.46   2 2.70
 210  0.997  0.498  0.000-  12 2.55   7 2.58   8 2.59  11 2.61
 

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     0.000001     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=  18257
   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  12.49, 12.56, 12.45 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.98, 25.12, 24.90 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   139 NGY =  142 NGZ =  139
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Ni  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  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  34.65 35.44 34.76*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=  -0.794E-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 58.69  1.00 12.01 14.00 35.45
  Ionic Valenz
   ZVAL   =   7.00  2.00 10.00  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 =     866.0000    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.               =      31.61       213.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.830259  1.568961  9.378898  0.689330
  Thomas-Fermi vector in A             =   1.942945
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          107
 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 :     6638.99
      direct lattice vectors                 reciprocal lattice vectors
     0.030325680  0.000551634-18.634089827     0.000049664 -0.000055393 -0.053665005
    -0.004558247-19.060160592  0.019669819    -0.000045737 -0.052465446 -0.000001628
   -18.692465825  0.016295843 -0.017315834    -0.053497398  0.000012704 -0.000087063

  length of vectors
    18.634114512 19.060171287 18.692480949     0.053665057  0.052465466  0.053497470


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6638.99
      direct lattice vectors                 reciprocal lattice vectors
     0.030325680  0.000551634-18.634089827     0.000049664 -0.000055393 -0.053665005
    -0.004558247-19.060160592  0.019669819    -0.000045737 -0.052465446 -0.000001628
   -18.692465825  0.016295843 -0.017315834    -0.053497398  0.000012704 -0.000087063

  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) 
   0.63719658  0.98353459  0.97238323
   0.00209157  0.98897058  0.62880818
   0.02503592  0.63722830  0.97325012
   0.49557582  0.00650066  0.14053625
   0.49657971  0.00357613  0.86449284
   0.99754241  0.86082165  0.49881420
   0.13610150  0.49779687  0.00081361
   0.85818140  0.49792845  0.00201125
   0.49705549  0.14095044  0.00207041
   0.49690992  0.87072168  0.00189756
   0.99649905  0.50340112  0.13970200
   0.99733587  0.49966110  0.86406242
   0.86883548  0.99970794  0.50102599
   0.12876929  0.99871716  0.49758083
   0.99944274  0.14109796  0.50125627
   0.73615129  0.26470198  0.10900048
   0.27732031  0.72372173  0.88669313
   0.71977472  0.72308401  0.88797871
   0.26820303  0.27695506  0.11598368
   0.26754111  0.26958529  0.88864812
   0.72761614  0.73643441  0.10228231
   0.27522576  0.72897492  0.10783241
   0.72594536  0.27341927  0.88456433
   0.26499609  0.11109519  0.72386436
   0.72860207  0.89525493  0.26699070
   0.71752273  0.88014205  0.72184310
   0.25700834  0.10983009  0.27107303
   0.28129346  0.87799630  0.28138387
   0.74454699  0.10277869  0.73378925
   0.73399673  0.11057017  0.27800586
   0.27054139  0.88893678  0.72954646
   0.10825803  0.72854038  0.26798188
   0.89019674  0.27884251  0.72238596
   0.89011581  0.73000885  0.73177054
   0.10581444  0.28112756  0.28031708
   0.90104553  0.26755232  0.27081206
   0.11645075  0.72026798  0.72037250
   0.09778918  0.26771921  0.73191121
   0.87794744  0.72312002  0.27733357
   0.75975472  0.24253425  0.15725344
   0.25390944  0.74644364  0.83859870
   0.74335778  0.74581417  0.83995035
   0.24338581  0.25342177  0.16295312
   0.24278786  0.24653435  0.84134159
   0.74918928  0.75725137  0.15214782
   0.25240594  0.74967941  0.15714016
   0.75188616  0.24965141  0.83832832
   0.24125875  0.15725446  0.74878722
   0.74949165  0.84641614  0.24509718
   0.74214920  0.83435366  0.74653088
   0.23699117  0.15944761  0.25014624
   0.25579908  0.83359449  0.25489401
   0.76248798  0.15359228  0.75373913
   0.75852048  0.15587899  0.25222152
   0.25002252  0.83939279  0.75010093
   0.15854487  0.74949097  0.24734627
   0.84439203  0.25277852  0.74701940
   0.83929324  0.74988929  0.75217973
   0.15183984  0.25573217  0.25543066
   0.85259248  0.24427481  0.24832689
   0.16327461  0.74454102  0.74505299
   0.14717194  0.24542895  0.75320263
   0.83363580  0.74967972  0.25073489
   0.66322313  0.15373634  0.15792148
   0.33917730  0.84662540  0.84677735
   0.64908308  0.83788908  0.83961927
   0.33124599  0.15616281  0.15559228
   0.33935519  0.15770524  0.84009689
   0.66481851  0.85809874  0.14500386
   0.34951391  0.83931310  0.16259564
   0.66758700  0.14987044  0.84846280
   0.14186809  0.15337223  0.65974833
   0.83779907  0.84282065  0.34333004
   0.84151374  0.84371660  0.66027263
   0.14395770  0.15944372  0.34508817
   0.15875869  0.83824271  0.34444699
   0.85872974  0.15408122  0.66145897
   0.85343960  0.15601268  0.34584790
   0.15509843  0.84301848  0.65858036
   0.15053806  0.66541894  0.14720808
   0.83835666  0.34834581  0.83730611
   0.84473239  0.66208798  0.84974231
   0.15555635  0.35066413  0.16439184
   0.85299746  0.33452887  0.15239899
   0.16204571  0.65219433  0.83820730
   0.14675692  0.33613283  0.84835829
   0.83711520  0.65924630  0.15577619
   0.72803196  0.18412734  0.18992619
   0.28118994  0.80925327  0.81077524
   0.71114696  0.80389538  0.80712635
   0.26981000  0.19004820  0.19025772
   0.27387703  0.18753595  0.80905969
   0.72152353  0.81927871  0.18137929
   0.28573385  0.80588317  0.19238295
   0.72780840  0.18471928  0.81233260
   0.17771755  0.18614477  0.72110983
   0.80586003  0.81181002  0.27951196
   0.80642995  0.80761169  0.71942324
   0.17811308  0.19233352  0.28286876
   0.19205784  0.80573370  0.28214531
   0.82080619  0.18772735  0.72108870
   0.82097899  0.18591327  0.28128709
   0.19086117  0.80739195  0.71766977
   0.18855320  0.72169507  0.18470855
   0.81034575  0.28341177  0.80614792
   0.80780092  0.71911655  0.81255461
   0.18441284  0.28608018  0.19529732
   0.82164333  0.27276279  0.18651009
   0.19472148  0.71429608  0.80576203
   0.17965202  0.27548909  0.81352682
   0.80545563  0.72243522  0.18697709
   0.57247435  0.08880101  0.13965016
   0.41701143  0.92409033  0.87078313
   0.57200249  0.91591109  0.86567827
   0.41497495  0.08426584  0.13264865
   0.42880973  0.09169148  0.85959424
   0.58319255  0.93338408  0.12572665
   0.43120070  0.91471056  0.14435372
   0.58883383  0.07457610  0.87922091
   0.07190041  0.13624582  0.57238459
   0.90886328  0.86108932  0.42951727
   0.91949846  0.87290739  0.58345194
   0.07312840  0.13814665  0.43060012
   0.08475175  0.86015321  0.42719829
   0.92880384  0.13675395  0.57436795
   0.92398751  0.13798397  0.43243367
   0.07722294  0.86953332  0.58064775
   0.11857702  0.59081201  0.06850957
   0.85547687  0.43189856  0.91029532
   0.86789637  0.58206305  0.92516934
   0.13886141  0.43631726  0.09391978
   0.86922172  0.41909747  0.08072821
   0.14019047  0.56947146  0.91128135
   0.12676098  0.41839069  0.92194401
   0.85739793  0.57334104  0.08648125
   0.41673893  0.13600248  0.08341478
   0.56633645  0.86241510  0.91299048
   0.41533524  0.87722853  0.92462850
   0.57606769  0.13649871  0.08649621
   0.59193748  0.89457165  0.06583258
   0.42647932  0.14113247  0.91142068
   0.58247395  0.13160632  0.92209525
   0.43653726  0.86375399  0.09444132
   0.90861175  0.57464895  0.13746634
   0.07537523  0.41959865  0.87114420
   0.08637760  0.57209082  0.86250535
   0.92032365  0.42168292  0.13172138
   0.90543540  0.43582488  0.85805808
   0.07206207  0.58763728  0.12403001
   0.08751007  0.43772295  0.14491660
   0.92535896  0.58967488  0.88166400
   0.89313577  0.07613206  0.58705727
   0.13497536  0.91138494  0.42642148
   0.12789258  0.92038570  0.58166553
   0.87167655  0.08859690  0.43448737
   0.12303366  0.08657657  0.42866557
   0.86588759  0.92058114  0.58215232
   0.86102727  0.91430573  0.42704926
   0.11204567  0.07773540  0.58096741
   0.62647692  0.09841658  0.18472468
   0.36964830  0.90607730  0.82136995
   0.62393145  0.90143915  0.81927779
   0.36193708  0.09580214  0.17824129
   0.37472850  0.10110513  0.81452138
   0.62782862  0.91181171  0.17558160
   0.37726930  0.90032011  0.18763533
   0.64241203  0.08516542  0.83286248
   0.08878832  0.18382386  0.62060430
   0.89524886  0.81588711  0.37773026
   0.90528317  0.82442342  0.63227375
   0.08500185  0.18408915  0.37935758
   0.09867628  0.81397103  0.37642076
   0.90897842  0.18583102  0.61964957
   0.91378093  0.18052542  0.37797946
   0.09315682  0.82078913  0.62845179
   0.16808722  0.63979793  0.08214491
   0.81295982  0.37769751  0.89819300
   0.81717166  0.62654247  0.90632640
   0.18196426  0.38225196  0.10513679
   0.82650051  0.36485283  0.09251006
   0.18778244  0.61914443  0.89707974
   0.17201722  0.36657950  0.90877660
   0.81218179  0.62603695  0.09676285
   0.36479298  0.18147891  0.09670770
   0.61387024  0.81338290  0.89778035
   0.36707665  0.82815534  0.91074485
   0.63264735  0.17757067  0.09674679
   0.64350317  0.84697925  0.07704462
   0.37112527  0.18291466  0.90011564
   0.63075131  0.17889451  0.90392368
   0.38585562  0.81613062  0.10480646
   0.89708930  0.62797632  0.18131489
   0.08675497  0.36851292  0.82459913
   0.09905552  0.62369466  0.81651191
   0.91126942  0.36923606  0.17709605
   0.89564636  0.38401012  0.81189453
   0.09081092  0.63352487  0.17339907
   0.09710364  0.38479115  0.18947210
   0.91173212  0.64007090  0.83402380
   0.84886479  0.08648887  0.64209978
   0.18187524  0.89853294  0.37505163
   0.17709977  0.90480188  0.63030723
   0.82722119  0.09925082  0.38047916
   0.16759837  0.09920000  0.37527368
   0.81659173  0.90345016  0.62989365
   0.81597975  0.90374873  0.37345504
   0.15630258  0.08791114  0.63599845
   0.49148170  0.00630164  0.00056685
   0.99853032  0.98913116  0.48466171
   0.99742326  0.49778996  0.00039580
 
 position of ions in cartesian coordinates  (Angst):
 -18.16140000-18.73013000-11.87107000
 -11.75842000-18.83969000 -0.03041000
 -18.19459000-12.12980000 -0.47084000
  -2.61197000 -0.12134000 -9.23691000
 -16.14446000 -0.05380000 -9.26821000
  -9.29774000-16.39872000-18.58000000
  -0.01335000 -9.48800000 -2.52635000
  -0.01384000 -9.49009000-15.98167000
  -0.02427000 -2.68623000 -9.25944000
  -0.02437000-16.59579000 -9.24237000
  -2.58345000 -9.59208000-18.56137000
 -16.12349000 -9.50899000-18.58958000
  -9.34362000-19.04595000-16.17897000
  -9.30166000-19.02753000 -2.38847000
  -9.34005000 -2.68063000-18.62961000
  -2.01637000 -5.04308000-13.71419000
 -16.56937000-13.77965000 -5.16873000
 -16.57998000-13.76723000-13.41350000
  -2.16115000 -5.27677000 -4.99428000
 -16.60414000 -5.12371000 -4.99547000
  -1.89320000-14.03449000-13.54575000
  -2.01063000-13.89247000 -5.11611000
 -16.51392000 -5.19660000-13.53727000
 -13.52328000 -2.10555000 -4.94831000
  -4.97270000-17.05895000-13.56385000
 -13.47528000-16.76349000-13.36557000
  -5.05973000 -2.08882000 -4.79165000
  -5.25523000-16.73001000 -5.22925000
 -13.69422000 -1.94661000-13.88464000
  -5.17486000 -2.10255000-13.68000000
 -13.63287000-16.93124000 -5.03644000
  -5.00928000-13.88167000 -2.00760000
 -13.47745000 -5.30252000-16.59503000
 -13.65493000-13.90167000-16.58481000
  -5.23789000 -5.35371000 -1.97108000
  -5.03604000 -5.09468000-16.78959000
 -13.46529000-13.71662000 -2.16826000
 -13.67948000 -5.09079000 -1.82962000
  -5.16072000-13.77778000-16.35033000
  -2.91752000 -4.61976000-14.15529000
 -15.67118000-14.21353000 -4.73121000
 -15.68160000-14.20124000-13.85167000
  -3.03977000 -4.82747000 -4.53311000
 -15.72051000 -4.68514000 -4.53385000
  -2.82475000-14.43044000-13.94820000
  -2.93310000-14.28631000 -4.69133000
 -15.64876000 -4.74432000-14.02032000
 -13.99008000 -2.98496000 -4.50551000
  -4.56260000-16.12842000-13.95369000
 -13.93580000-15.89034000-13.82579000
  -4.66939000 -3.03489000 -4.41731000
  -4.76064000-15.88415000 -4.75460000
 -14.06682000 -2.91479000-14.21830000
  -4.69235000 -2.96655000-14.13564000
 -14.01748000-15.98660000 -4.65542000
  -4.62212000-14.28130000 -2.94388000
 -13.93918000 -4.80536000-15.74244000
 -14.03806000-14.28029000-15.63774000
  -4.77119000 -4.87005000 -2.82879000
  -4.61710000 -4.65140000-15.88678000
 -13.92532000-14.17884000 -3.04073000
 -14.07587000 -4.66556000 -2.75063000
  -4.66499000-14.28447000-15.52364000
  -2.93253000 -2.92730000-12.35827000
 -15.82193000-16.12283000 -6.31827000
 -15.67869000-15.95626000-12.09313000
  -2.89907000 -2.97377000 -6.17209000
 -15.69391000 -2.99201000 -6.33502000
  -2.69423000-16.35277000-12.37392000
  -3.03254000-15.99460000 -6.49918000
 -15.84030000 -2.84236000-12.45162000
 -12.32872000 -2.91247000 -2.65199000
  -6.39612000-16.05824000-15.60099000
 -12.32045000-16.07015000-15.67568000
  -6.44691000 -3.03332000 -2.68536000
  -6.43757000-15.97134000 -2.94780000
 -12.33896000 -2.92556000-16.01007000
  -6.43958000 -2.96752000-15.90599000
 -12.30963000-16.05725000 -2.88494000
  -2.75015000-12.68051000 -2.79460000
 -15.62748000 -6.62542000-15.62966000
 -15.86118000-12.60519000-15.74251000
  -3.06977000 -6.68095000 -2.89460000
  -2.82437000 -6.37322000-15.89089000
 -15.66622000-12.41718000 -3.02126000
 -15.85499000 -6.39284000 -2.74276000
  -2.88946000-12.56234000-15.58861000
  -3.52895000 -3.50600000-13.56588000
 -15.15055000-15.41113000 -5.23784000
 -15.06928000-15.30883000-13.24974000
  -3.54907000 -3.61910000 -5.02722000
 -15.11587000 -3.56113000 -5.11377000
  -3.37228000-15.61223000-13.43196000
  -3.59112000-15.35697000 -5.31187000
 -15.16327000 -3.50714000-13.57248000
 -13.47478000 -3.53610000 -3.32043000
  -5.20403000-15.46823000-15.00534000
 -13.42702000-15.38104000-15.02366000
  -5.28299000 -3.66120000 -3.32009000
  -5.27184000-15.35271000 -3.56786000
 -13.45489000 -3.56591000-15.30377000
  -5.23390000 -3.53850000-15.29941000
 -13.41291000-15.37722000 -3.55307000
  -3.45023000-13.75251000 -3.50252000
 -15.04561000 -5.38829000-15.10844000
 -15.16743000-13.69279000-15.05256000
  -3.64630000 -5.44945000 -3.43412000
  -3.46266000 -5.19541000-15.30844000
 -15.05903000-13.60136000 -3.62836000
 -15.20263000 -5.23751000 -3.35632000
  -3.47393000-13.76624000-14.99796000
  -2.59345000 -1.68997000-10.66821000
 -16.26865000-17.59889000 -7.76753000
 -16.16849000-17.44299000-10.65572000
  -2.46733000 -1.60373000 -7.73332000
 -16.05535000 -1.73341000 -8.00356000
  -2.33671000-17.78808000-10.85108000
  -2.68942000-17.43194000 -8.01954000
 -16.41729000 -1.40678000-10.98614000
 -10.69772000 -2.58750000 -1.34703000
  -8.00510000-16.40500000-16.92634000
 -10.88225000-16.62774000-17.12695000
  -8.04739000 -2.62604000 -1.36742000
  -7.98674000-16.38765000 -1.56975000
 -10.70881000 -2.59668000-17.31467000
  -8.05586000 -2.62244000-17.22244000
 -10.85536000-16.56394000 -1.43193000
  -1.27971000-11.25979000 -2.19914000
 -16.99169000 -8.21675000-15.94830000
 -17.27003000-11.07866000-16.17703000
  -1.75337000 -8.31467000 -2.58060000
  -1.48456000 -7.98627000-16.19031000
 -17.03244000-10.83929000 -2.61690000
 -17.23147000 -7.95950000 -2.36981000
  -1.59316000-10.92609000-15.96705000
  -1.54721000 -2.59064000 -7.76432000
 -17.05280000-16.42258000-10.55201000
 -17.27499000-16.70482000 -7.73815000
  -1.59998000 -2.59996000-10.73331000
  -1.21670000-17.04928000-11.01376000
 -17.02441000 -2.67492000 -7.96006000
 -17.21917000 -2.49309000-10.86725000
  -1.75604000-16.46151000 -8.11912000
  -2.54465000-10.95016000-16.92223000
 -16.28346000 -7.98338000 -1.41138000
 -16.12234000-10.89004000 -1.61325000
  -2.43621000 -8.03469000-17.14338000
 -16.01375000 -8.29241000-16.87825000
  -2.31892000-11.19840000 -1.33340000
  -2.70819000 -8.34066000 -1.62457000
 -16.45510000-11.22442000-17.24689000
 -10.94681000 -1.44103000-16.65144000
  -7.97093000-17.36412000 -2.50460000
 -10.87308000-17.53315000 -2.37513000
  -8.09561000 -1.68111000-16.24868000
  -8.00948000 -1.64311000 -2.29834000
 -10.85980000-17.53646000-16.12700000
  -7.96066000-17.41938000-16.03387000
 -10.85667000 -1.47212000 -2.09640000
  -3.43441000 -1.87248000-11.67509000
 -15.34635000-17.25639000 -6.88446000
 -15.29951000-17.16788000-11.62285000
  -3.32123000 -1.82290000 -6.74557000
 -15.21451000 -1.91360000 -6.99484000
  -3.26717000-17.37607000-11.68412000
  -3.50003000-17.15698000 -7.01561000
 -15.54916000 -1.60934000-11.98351000
 -11.59877000 -3.49355000 -1.66162000
  -7.03728000-15.54429000-16.67264000
 -11.79506000-15.70284000-16.86386000
  -7.08939000 -3.50254000 -1.58688000
  -7.03695000-15.50823000 -1.82925000
 -11.55606000 -3.53137000-16.94506000
  -7.03848000 -3.43418000-17.03047000
 -11.74823000-15.63408000 -1.73063000
  -1.53331000-12.19322000 -3.12099000
 -16.76651000 -7.18389000-15.15689000
 -16.91955000-11.92678000-15.23062000
  -1.96149000 -7.28397000 -3.38504000
  -1.70584000 -6.95219000-15.39551000
 -16.76576000-11.78627000 -3.50251000
 -16.98373000 -6.97216000 -3.21391000
  -1.78696000-11.93034000-15.12363000
  -1.79747000 -3.45724000 -6.79569000
 -16.76682000-15.48824000-11.43846000
 -17.01671000-15.76973000 -6.83962000
  -1.79006000 -3.38260000-11.78699000
  -1.42450000-16.14195000-11.97577000
 -16.81496000 -3.47151000 -6.92757000
 -16.87825000 -3.39468000-11.76561000
  -1.95111000-15.55366000 -7.17583000
  -3.36488000-11.96588000-16.70723000
 -15.41284000 -7.01043000 -1.62363000
 -15.26246000-11.87436000 -1.84768000
  -3.28441000 -7.03431000-16.97648000
 -15.15090000 -7.30557000-16.69606000
  -3.24139000-12.07221000 -1.68272000
  -3.54051000 -7.33104000 -1.80515000
 -15.56523000-12.18576000-16.99115000
 -11.97708000 -1.63756000-15.82724000
  -7.00922000-17.11997000 -3.37790000
 -11.78075000-17.23530000 -3.29321000
  -7.08746000 -1.88508000-15.41915000
  -7.01016000 -1.88456000 -3.12759000
 -11.75362000-17.20919000-15.20958000
  -6.96017000-17.21906000-15.19373000
 -11.88404000 -1.66515000 -2.92184000
   0.00428000 -0.11983000 -9.15820000
  -9.03375000-18.84455000-18.59564000
   0.02058000 -9.48740000-18.57629000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   89405

 maximum and minimum number of plane-waves per node :      8945     8936

 maximum number of plane-waves:     89405
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   35   IZMAX=   34
   IXMIN=  -34   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 138
 NGY is ok and might be reduce to 142
 NGZ is ok and might be reduce to 138

 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   141349. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39049. kBytes
   fftplans  :      14050. kBytes
   grid      :      34684. kBytes
   one-center:        163. kBytes
   wavefun   :      23403. kBytes
 
     INWAV:  cpu time    3.0350: real time    3.1130
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 71   NGZ = 69
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 338031 points

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


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


 Maximum index for augmentation-charges          819 (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    0.0141: real time    0.0141


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


    POTLOK:  cpu time    0.3851: real time    0.3857
    SETDIJ:  cpu time    0.0172: real time    0.0173
    TRIAL :  cpu time    5.6784: real time    5.6906
    CORREC:  cpu time    2.2262: real time    2.2291
    CHARGE:  cpu time    0.5644: real time    0.5652
    --------------------------------------------
      LOOP:  cpu time    8.8815: real time    8.8982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1567410E+04  (-0.1107919E-08)
 number of electron     866.0000035 magnetization 
 augmentation part       43.3265122 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       538.14276468
  Ewald energy   TEWEN  =     49756.07262489
  -Hartree energ DENC   =    -85509.52155869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2647.48736237
  PAW double counting   =     83992.76247268   -83937.58645360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10203.01078027
  atomic energy  EATOM  =     41148.24347018
  ---------------------------------------------------
  free energy    TOTEN  =     -1567.41009777 eV

  energy without entropy =    -1567.41009777  energy(sigma->0) =    -1567.41009777


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




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


    POTLOK:  cpu time    0.3832: real time    0.3836
    SETDIJ:  cpu time    0.0168: real time    0.0168
    TRIAL :  cpu time    5.6402: real time    5.6480
    CORREC:  cpu time    2.1371: real time    2.1421
    CHARGE:  cpu time    0.5632: real time    0.5649
    --------------------------------------------
      LOOP:  cpu time    8.7424: real time    8.7567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2153683E-08  (-0.8827229E-09)
 number of electron     866.0000035 magnetization 
 augmentation part       43.3265129 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       538.14276468
  Ewald energy   TEWEN  =     49756.07262489
  -Hartree energ DENC   =    -85509.52152547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2647.48736187
  PAW double counting   =     83992.76476883   -83937.58875067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10203.01081207
  atomic energy  EATOM  =     41148.24347018
  ---------------------------------------------------
  free energy    TOTEN  =     -1567.41009776 eV

  energy without entropy =    -1567.41009776  energy(sigma->0) =    -1567.41009776


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


  average scaling for gradient   1.1085


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  0.9791  0.5201  0.6991  0.7089  0.9406
  (the norm of the test charge is              1.0000)
       1 -53.7320       2 -53.6497       3 -53.8034       4 -44.0147       5 -44.3499
       6 -43.8691       7 -44.2448       8 -44.0526       9 -44.1503      10 -44.1367
      11 -43.9562      12 -44.2784      13 -44.1637      14 -44.1306      15 -94.3033
      16 -39.8010      17 -40.1552      18 -40.3160      19 -39.6939      20 -39.8738
      21 -40.1010      22 -39.9954      23 -40.0864      24 -40.0241      25 -39.9850
      26 -40.3002      27 -39.7156      28 -39.8502      29 -40.2619      30 -39.8661
      31 -40.0894      32 -39.9124      33 -40.1385      34 -40.3121      35 -39.7250
      36 -39.7892      37 -40.2011      38 -39.9996      39 -39.9516      40 -56.7386
      41 -57.1098      42 -57.2852      43 -56.6437      44 -56.8654      45 -56.9982
      46 -56.9091      47 -57.0871      48 -56.9598      49 -56.9267      50 -57.2434
      51 -56.6749      52 -56.8104      53 -57.1888      54 -56.8048      55 -57.0502
      56 -56.8614      57 -57.1204      58 -57.2680      59 -56.6765      60 -56.7559
      61 -57.1284      62 -56.9286      63 -56.9216      64 -58.1938      65 -58.2513
      66 -58.7181      67 -57.9761      68 -58.1860      69 -58.5435      70 -58.1886
      71 -58.6235      72 -58.6047      73 -58.1179      74 -58.5693      75 -58.1835
      76 -58.0613      77 -58.7146      78 -58.2578      79 -58.4945      80 -58.4848
      81 -58.2745      82 -58.6577      83 -58.0385      84 -58.0045      85 -58.6839
      86 -58.1409      87 -58.2725      88 -57.1890      89 -57.4373      90 -57.6658
      91 -57.0542      92 -57.2981      93 -57.3802      94 -57.2380      95 -57.5592
      96 -57.3822      97 -57.2864      98 -57.6339      99 -57.0974     100 -57.2014
     101 -57.5758     102 -57.1960     103 -57.4847     104 -57.3141     105 -57.4628
     106 -57.6711     107 -57.0544     108 -57.1252     109 -57.5489     110 -57.2690
     111 -57.3499     112 -73.1510     113 -73.2121     114 -73.7060     115 -72.9544
     116 -73.1755     117 -73.5088     118 -73.2117     119 -73.5380     120 -74.1862
     121 -73.0733     122 -73.4687     123 -73.7802     124 -73.0225     125 -74.2468
     126 -73.8443     127 -73.4331     128 -73.4294     129 -73.2365     130 -73.5691
     131 -73.0876     132 -72.9922     133 -73.6663     134 -73.1165     135 -73.2228
     136 -72.9656     137 -73.6934     138 -73.1802     139 -73.1739     140 -73.4493
     141 -73.1632     142 -73.5609     143 -73.2125     144 -73.2249     145 -73.1176
     146 -73.6747     147 -72.9728     148 -73.2500     149 -73.4592     150 -73.0514
     151 -73.5535     152 -73.6106     153 -73.0444     154 -73.4606     155 -73.2889
     156 -73.2173     157 -73.5251     158 -73.0885     159 -73.5646     160 -72.0235
     161 -72.0914     162 -72.5707     163 -71.8187     164 -72.0392     165 -72.3751
     166 -72.0306     167 -72.4680     168 -72.4900     169 -71.9816     170 -72.4003
     171 -72.0781     172 -71.9271     173 -72.5816     174 -72.1415     175 -72.3443
     176 -72.3388     177 -72.0995     178 -72.4712     179 -71.9036     180 -71.8553
     181 -72.5174     182 -71.9779     183 -72.1030     184 -71.8132     185 -72.5637
     186 -72.0946     187 -72.0155     188 -72.4113     189 -72.0035     190 -72.4212
     191 -72.0700     192 -72.0927     193 -71.9896     194 -72.5360     195 -71.8414
     196 -72.1158     197 -72.3201     198 -71.8835     199 -72.4910     200 -72.5341
     201 -71.9188     202 -72.3229     203 -72.1198     204 -72.0384     205 -72.4001
     206 -71.9706     207 -72.4349     208 -99.4049     209 -99.0158     210 -99.3997
 
 
 
 E-fermi :  -3.2708     XC(G=0):  -3.8639     alpha+bet : -2.9173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.0092      2.00000
      2     -27.9931      2.00000
      3     -27.9590      2.00000
      4     -27.9379      2.00000
      5     -27.9251      2.00000
      6     -27.8860      2.00000
      7     -27.8466      2.00000
      8     -27.8327      2.00000
      9     -27.8204      2.00000
     10     -26.8209      2.00000
     11     -26.7690      2.00000
     12     -26.7356      2.00000
     13     -26.7045      2.00000
     14     -26.6278      2.00000
     15     -26.6002      2.00000
     16     -26.5629      2.00000
     17     -26.5578      2.00000
     18     -26.5338      2.00000
     19     -26.4819      2.00000
     20     -26.4175      2.00000
     21     -26.3365      2.00000
     22     -26.3022      2.00000
     23     -26.2866      2.00000
     24     -26.2846      2.00000
     25     -26.2593      2.00000
     26     -26.1999      2.00000
     27     -26.1825      2.00000
     28     -26.1802      2.00000
     29     -26.1582      2.00000
     30     -26.1022      2.00000
     31     -26.0872      2.00000
     32     -26.0508      2.00000
     33     -25.9825      2.00000
     34     -21.8346      2.00000
     35     -21.7840      2.00000
     36     -21.7245      2.00000
     37     -21.7240      2.00000
     38     -21.6341      2.00000
     39     -21.6038      2.00000
     40     -21.5822      2.00000
     41     -21.5623      2.00000
     42     -21.5265      2.00000
     43     -21.4932      2.00000
     44     -21.4720      2.00000
     45     -21.3577      2.00000
     46     -21.3121      2.00000
     47     -21.3039      2.00000
     48     -21.2739      2.00000
     49     -21.2703      2.00000
     50     -21.2044      2.00000
     51     -21.1913      2.00000
     52     -21.1842      2.00000
     53     -21.1806      2.00000
     54     -21.1317      2.00000
     55     -21.1089      2.00000
     56     -21.0433      2.00000
     57     -20.9886      2.00000
     58     -20.5602      2.00000
     59     -20.4202      2.00000
     60     -20.4112      2.00000
     61     -20.2600      2.00000
     62     -20.2542      2.00000
     63     -20.1693      2.00000
     64     -20.0745      2.00000
     65     -20.0663      2.00000
     66     -20.0155      2.00000
     67     -19.9841      2.00000
     68     -19.9585      2.00000
     69     -19.9402      2.00000
     70     -19.8128      2.00000
     71     -19.7991      2.00000
     72     -19.7428      2.00000
     73     -19.7391      2.00000
     74     -19.7033      2.00000
     75     -19.6073      2.00000
     76     -19.5679      2.00000
     77     -19.5153      2.00000
     78     -19.4934      2.00000
     79     -19.4703      2.00000
     80     -19.4499      2.00000
     81     -19.3447      2.00000
     82     -19.2989      2.00000
     83     -19.1392      2.00000
     84     -19.1124      2.00000
     85     -19.0118      2.00000
     86     -18.9760      2.00000
     87     -18.9105      2.00000
     88     -18.8138      2.00000
     89     -18.7789      2.00000
     90     -18.7219      2.00000
     91     -18.6662      2.00000
     92     -18.5762      2.00000
     93     -17.2967      2.00000
     94     -17.2686      2.00000
     95     -17.1781      2.00000
     96     -17.1607      2.00000
     97     -17.0774      2.00000
     98     -17.0724      2.00000
     99     -17.0010      2.00000
    100     -16.9806      2.00000
    101     -16.9237      2.00000
    102     -16.9144      2.00000
    103     -16.8705      2.00000
    104     -16.8351      2.00000
    105     -16.8129      2.00000
    106     -16.7468      2.00000
    107     -16.7011      2.00000
    108     -16.6424      2.00000
    109     -14.9131      2.00000
    110     -14.9055      2.00000
    111     -14.8187      2.00000
    112     -14.7799      2.00000
    113     -14.7698      2.00000
    114     -14.7539      2.00000
    115     -14.6298      2.00000
    116     -14.6266      2.00000
    117     -14.6112      2.00000
    118     -14.5797      2.00000
    119     -14.5626      2.00000
    120     -14.5528      2.00000
    121     -14.4925      2.00000
    122     -14.4570      2.00000
    123     -14.4438      2.00000
    124     -14.4016      2.00000
    125     -14.3945      2.00000
    126     -14.3454      2.00000
    127     -14.3165      2.00000
    128     -14.3031      2.00000
    129     -14.2245      2.00000
    130     -14.2232      2.00000
    131     -14.2012      2.00000
    132     -14.1541      2.00000
    133     -14.1350      2.00000
    134     -14.0975      2.00000
    135     -14.0140      2.00000
    136     -13.9924      2.00000
    137     -13.9888      2.00000
    138     -13.9647      2.00000
    139     -13.9438      2.00000
    140     -13.8937      2.00000
    141     -13.8517      2.00000
    142     -13.8341      2.00000
    143     -13.7804      2.00000
    144     -13.7474      2.00000
    145     -13.7245      2.00000
    146     -13.7086      2.00000
    147     -13.6259      2.00000
    148     -13.5938      2.00000
    149     -13.5787      2.00000
    150     -13.5556      2.00000
    151     -13.5506      2.00000
    152     -13.5013      2.00000
    153     -13.4840      2.00000
    154     -13.4477      2.00000
    155     -13.3762      2.00000
    156     -13.3425      2.00000
    157     -12.7830      2.00000
    158     -12.7563      2.00000
    159     -12.6669      2.00000
    160     -12.6045      2.00000
    161     -12.6002      2.00000
    162     -12.5650      2.00000
    163     -12.4718      2.00000
    164     -12.4671      2.00000
    165     -12.4296      2.00000
    166     -12.3842      2.00000
    167     -12.3740      2.00000
    168     -12.3423      2.00000
    169     -12.3181      2.00000
    170     -12.2543      2.00000
    171     -12.2103      2.00000
    172     -12.1538      2.00000
    173     -11.8651      2.00000
    174     -11.6953      2.00000
    175     -11.6432      2.00000
    176     -11.5250      2.00000
    177     -11.4836      2.00000
    178     -11.3927      2.00000
    179     -11.3684      2.00000
    180     -11.2272      2.00000
    181     -10.8644      2.00000
    182     -10.8342      2.00000
    183     -10.7007      2.00000
    184     -10.6799      2.00000
    185     -10.6469      2.00000
    186     -10.6382      2.00000
    187     -10.6046      2.00000
    188     -10.5171      2.00000
    189     -10.5046      2.00000
    190     -10.4920      2.00000
    191     -10.4630      2.00000
    192     -10.4579      2.00000
    193     -10.4175      2.00000
    194     -10.3827      2.00000
    195     -10.3258      2.00000
    196     -10.2555      2.00000
    197     -10.2359      2.00000
    198     -10.2011      2.00000
    199     -10.1787      2.00000
    200     -10.1226      2.00000
    201     -10.0750      2.00000
    202     -10.0719      2.00000
    203     -10.0510      2.00000
    204     -10.0248      2.00000
    205     -10.0081      2.00000
    206      -9.9661      2.00000
    207      -9.9497      2.00000
    208      -9.9276      2.00000
    209      -9.9181      2.00000
    210      -9.9001      2.00000
    211      -9.8944      2.00000
    212      -9.8866      2.00000
    213      -9.8749      2.00000
    214      -9.8581      2.00000
    215      -9.8263      2.00000
    216      -9.8081      2.00000
    217      -9.7951      2.00000
    218      -9.7749      2.00000
    219      -9.7514      2.00000
    220      -9.7451      2.00000
    221      -9.7386      2.00000
    222      -9.7292      2.00000
    223      -9.6660      2.00000
    224      -9.6537      2.00000
    225      -9.6323      2.00000
    226      -9.6145      2.00000
    227      -9.5724      2.00000
    228      -9.5495      2.00000
    229      -9.4981      2.00000
    230      -9.4234      2.00000
    231      -9.3947      2.00000
    232      -9.3763      2.00000
    233      -9.2675      2.00000
    234      -9.2510      2.00000
    235      -9.2192      2.00000
    236      -9.2064      2.00000
    237      -9.1573      2.00000
    238      -9.1230      2.00000
    239      -9.0752      2.00000
    240      -8.9822      2.00000
    241      -8.7647      2.00000
    242      -8.6559      2.00000
    243      -8.6298      2.00000
    244      -8.6069      2.00000
    245      -8.5728      2.00000
    246      -8.5546      2.00000
    247      -8.5062      2.00000
    248      -8.4523      2.00000
    249      -8.4270      2.00000
    250      -8.3427      2.00000
    251      -8.2562      2.00000
    252      -8.1665      2.00000
    253      -8.1394      2.00000
    254      -8.1199      2.00000
    255      -8.0968      2.00000
    256      -8.0525      2.00000
    257      -8.0442      2.00000
    258      -8.0175      2.00000
    259      -7.9826      2.00000
    260      -7.9627      2.00000
    261      -7.9373      2.00000
    262      -7.9103      2.00000
    263      -7.8979      2.00000
    264      -7.8865      2.00000
    265      -7.8659      2.00000
    266      -7.7933      2.00000
    267      -7.7783      2.00000
    268      -7.7079      2.00000
    269      -7.6923      2.00000
    270      -7.6769      2.00000
    271      -7.6512      2.00000
    272      -7.6142      2.00000
    273      -7.5853      2.00000
    274      -7.5593      2.00000
    275      -7.5466      2.00000
    276      -7.5139      2.00000
    277      -7.4897      2.00000
    278      -7.4183      2.00000
    279      -7.3569      2.00000
    280      -7.3430      2.00000
    281      -7.3089      2.00000
    282      -7.2539      2.00000
    283      -7.2202      2.00000
    284      -7.1904      2.00000
    285      -7.1619      2.00000
    286      -7.1169      2.00000
    287      -7.0774      2.00000
    288      -7.0570      2.00000
    289      -7.0300      2.00000
    290      -7.0197      2.00000
    291      -7.0111      2.00000
    292      -7.0048      2.00000
    293      -6.9911      2.00000
    294      -6.9577      2.00000
    295      -6.9496      2.00000
    296      -6.9168      2.00000
    297      -6.8967      2.00000
    298      -6.8699      2.00000
    299      -6.8567      2.00000
    300      -6.8366      2.00000
    301      -6.7822      2.00000
    302      -6.7738      2.00000
    303      -6.7389      2.00000
    304      -6.7306      2.00000
    305      -6.7044      2.00000
    306      -6.6965      2.00000
    307      -6.6308      2.00000
    308      -6.6182      2.00000
    309      -6.6104      2.00000
    310      -6.6085      2.00000
    311      -6.5776      2.00000
    312      -6.5656      2.00000
    313      -6.5430      2.00000
    314      -6.5119      2.00000
    315      -6.5050      2.00000
    316      -6.4633      2.00000
    317      -6.4595      2.00000
    318      -6.4445      2.00000
    319      -6.4386      2.00000
    320      -6.4313      2.00000
    321      -6.4226      2.00000
    322      -6.3690      2.00000
    323      -6.3114      2.00000
    324      -6.2995      2.00000
    325      -6.2903      2.00000
    326      -6.2881      2.00000
    327      -6.2811      2.00000
    328      -6.2658      2.00000
    329      -6.2471      2.00000
    330      -6.2392      2.00000
    331      -6.2238      2.00000
    332      -6.2022      2.00000
    333      -6.1943      2.00000
    334      -6.1840      2.00000
    335      -6.1677      2.00000
    336      -6.1231      2.00000
    337      -6.0862      2.00000
    338      -6.0723      2.00000
    339      -6.0338      2.00000
    340      -6.0202      2.00000
    341      -5.9722      2.00000
    342      -5.9408      2.00000
    343      -5.9387      2.00000
    344      -5.9326      2.00000
    345      -5.9211      2.00000
    346      -5.9093      2.00000
    347      -5.8971      2.00000
    348      -5.8776      2.00000
    349      -5.8579      2.00000
    350      -5.8469      2.00000
    351      -5.8240      2.00000
    352      -5.8142      2.00000
    353      -5.8047      2.00000
    354      -5.7869      2.00000
    355      -5.7753      2.00000
    356      -5.7585      2.00000
    357      -5.7382      2.00000
    358      -5.7045      2.00000
    359      -5.6711      2.00000
    360      -5.6047      2.00000
    361      -5.5883      2.00000
    362      -5.5783      2.00000
    363      -5.5705      2.00000
    364      -5.5659      2.00000
    365      -5.5526      2.00000
    366      -5.5160      2.00000
    367      -5.4651      2.00000
    368      -5.4255      2.00000
    369      -5.4106      2.00000
    370      -5.3902      2.00000
    371      -5.3771      2.00000
    372      -5.3724      2.00000
    373      -5.3585      2.00000
    374      -5.3349      2.00000
    375      -5.3190      2.00000
    376      -5.2955      2.00000
    377      -5.2667      2.00000
    378      -5.2393      2.00000
    379      -5.2196      2.00000
    380      -5.2017      2.00000
    381      -5.1918      2.00000
    382      -5.1723      2.00000
    383      -5.1682      2.00000
    384      -5.1509      2.00000
    385      -5.1404      2.00000
    386      -5.1182      2.00000
    387      -5.1020      2.00000
    388      -5.0950      2.00000
    389      -5.0607      2.00000
    390      -5.0435      2.00000
    391      -5.0186      2.00000
    392      -4.9860      2.00000
    393      -4.9757      2.00000
    394      -4.9546      2.00000
    395      -4.9494      2.00000
    396      -4.9409      2.00000
    397      -4.9288      2.00000
    398      -4.9077      2.00000
    399      -4.8803      2.00000
    400      -4.8277      2.00000
    401      -4.8078      2.00000
    402      -4.7887      2.00000
    403      -4.7830      2.00000
    404      -4.7780      2.00000
    405      -4.7695      2.00000
    406      -4.7545      2.00000
    407      -4.7425      2.00000
    408      -4.7224      2.00000
    409      -4.6951      2.00000
    410      -4.6017      2.00000
    411      -4.5922      2.00000
    412      -4.5349      2.00000
    413      -4.5137      2.00000
    414      -4.4987      2.00000
    415      -4.2745      2.00000
    416      -4.2358      2.00000
    417      -4.1601      2.00000
    418      -4.1279      2.00000
    419      -4.0678      2.00000
    420      -4.0350      2.00000
    421      -3.9864      2.00000
    422      -3.9829      2.00000
    423      -3.9745      2.00000
    424      -3.8754      2.00000
    425      -3.8631      2.00000
    426      -3.8366      2.00000
    427      -3.7993      2.00000
    428      -3.7517      2.00000
    429      -3.7281      2.00000
    430      -3.6452      2.00000
    431      -3.5881      2.00000
    432      -3.5815      2.00000
    433      -3.4013      2.00000
    434      -1.7718      0.00000
    435      -0.6809      0.00000
    436      -0.6486      0.00000
    437      -0.5322      0.00000
    438      -0.5030      0.00000
    439      -0.4638      0.00000
    440      -0.4387      0.00000
    441      -0.4199      0.00000
    442      -0.3784      0.00000
    443      -0.3297      0.00000
    444      -0.2971      0.00000
    445      -0.2777      0.00000
    446      -0.2431      0.00000
    447      -0.2145      0.00000
    448      -0.1675      0.00000
    449      -0.1614      0.00000
    450      -0.1331      0.00000
    451      -0.1015      0.00000
    452      -0.0865      0.00000
    453      -0.0626      0.00000
    454      -0.0408      0.00000
    455      -0.0260      0.00000
    456      -0.0092      0.00000
    457       0.0510      0.00000
    458       0.0708      0.00000
    459       0.0955      0.00000
    460       0.1439      0.00000
    461       0.1587      0.00000
    462       0.2108      0.00000
    463       0.2242      0.00000
    464       0.2619      0.00000
    465       0.2909      0.00000
    466       0.3249      0.00000
    467       0.3457      0.00000
    468       0.3644      0.00000
    469       0.4199      0.00000
    470       0.4775      0.00000
    471       0.5106      0.00000
    472       0.5370      0.00000
    473       0.5484      0.00000
    474       0.5983      0.00000
    475       0.7440      0.00000
    476       0.7741      0.00000
    477       0.7903      0.00000
    478       0.8229      0.00000
    479       0.9495      0.00000
    480       0.9915      0.00000
    481       1.1292      0.00000
    482       1.1916      0.00000
    483       1.2457      0.00000
    484       1.2528      0.00000
    485       1.3286      0.00000
    486       1.3565      0.00000
    487       1.3832      0.00000
    488       1.4301      0.00000
    489       1.4645      0.00000
    490       1.4808      0.00000
    491       1.5070      0.00000
    492       1.5172      0.00000
    493       1.5551      0.00000
    494       1.5657      0.00000
    495       1.6889      0.00000
    496       1.7270      0.00000
    497       1.8673      0.00000
    498       1.9240      0.00000
    499       1.9836      0.00000
    500       2.0138      0.00000
    501       2.1958      0.00000
    502       2.2458      0.00000
    503       2.2822      0.00000
    504       2.3189      0.00000
    505       2.3243      0.00000
    506       2.3410      0.00000
    507       2.4120      0.00000
    508       2.4271      0.00000
    509       2.4582      0.00000
    510       2.4692      0.00000
    511       2.5171      0.00000
    512       2.5336      0.00000
    513       2.5579      0.00000
    514       2.6286      0.00000
    515       2.6775      0.00000
    516       2.6990      0.00000
    517       2.7364      0.00000
    518       2.7592      0.00000
    519       2.8378      0.00000
    520       2.8753      0.00000
    521       2.8870      0.00000
    522       2.8891      0.00000
    523       2.9094      0.00000
    524       2.9461      0.00000
    525       2.9656      0.00000
    526       2.9758      0.00000
    527       3.0350      0.00000
    528       3.0501      0.00000
    529       3.0584      0.00000
    530       3.0895      0.00000
    531       3.1070      0.00000
    532       3.1084      0.00000
    533       3.1281      0.00000
    534       3.1507      0.00000
    535       3.1711      0.00000
    536       3.1773      0.00000
    537       3.2105      0.00000
    538       3.2362      0.00000
    539       3.2382      0.00000
    540       3.2821      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-30.321  -0.001  -0.014   4.978   0.000   0.006  -0.004  -0.011
 -0.001 -30.329  -0.002   0.000   4.982   0.001  -0.020  -0.062
 -0.014  -0.002 -30.316   0.006   0.001   4.976  -0.002  -0.007
  4.978   0.000   0.006   5.703  -0.000  -0.001   0.000  -0.000
  0.000   4.982   0.001  -0.000   5.703  -0.000   0.002  -0.000
  0.006   0.001   4.976  -0.001  -0.000   5.704   0.000  -0.000
 -0.004  -0.020  -0.002   0.000   0.002   0.000   1.417   7.109
 -0.011  -0.062  -0.007  -0.000  -0.000  -0.000   7.109  35.131
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005   0.000   0.002   0.012  -0.004
  0.000   2.001   0.000   0.000  -0.004   0.000   0.063  -0.022
  0.000   0.000   2.000   0.002   0.000  -0.005   0.007  -0.002
 -0.005   0.000   0.002   0.010   0.000  -0.004   0.006  -0.000
  0.000  -0.004   0.000   0.000   0.010  -0.000   0.042  -0.000
  0.002   0.000  -0.005  -0.004  -0.000   0.011   0.003  -0.000
  0.012   0.063   0.007   0.006   0.042   0.003   0.258  -0.001
 -0.004  -0.022  -0.002  -0.000  -0.000  -0.000  -0.001   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.028   5.966   0.000   5.995
  2        0.028   5.966   0.000   5.994
  3        0.027   5.965   0.000   5.993
  4        0.143   0.148   0.052   0.343
  5        0.141   0.144   0.051   0.336
  6        0.145   0.157   0.057   0.360
  7        0.141   0.145   0.051   0.338
  8        0.142   0.148   0.052   0.342
  9        0.138   0.141   0.049   0.329
 10        0.147   0.155   0.056   0.358
 11        0.144   0.150   0.053   0.347
 12        0.142   0.147   0.052   0.341
 13        0.141   0.149   0.054   0.343
 14        0.140   0.147   0.053   0.340
 15        0.476   0.584   8.385   9.445
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.684
 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   0.685
 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   0.685
 27        0.637   0.048   0.000   0.685
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.686
 30        0.638   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.686
 32        0.637   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        0.637   0.048   0.000   0.685
 36        0.637   0.048   0.000   0.685
 37        0.638   0.048   0.000   0.686
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.871   1.774   0.000   2.644
 41        0.869   1.770   0.000   2.639
 42        0.869   1.769   0.000   2.639
 43        0.870   1.771   0.000   2.641
 44        0.870   1.771   0.000   2.641
 45        0.868   1.771   0.000   2.640
 46        0.868   1.770   0.000   2.638
 47        0.870   1.769   0.000   2.640
 48        0.867   1.766   0.000   2.634
 49        0.871   1.776   0.000   2.647
 50        0.872   1.776   0.000   2.648
 51        0.868   1.767   0.000   2.635
 52        0.872   1.775   0.000   2.647
 53        0.867   1.766   0.000   2.633
 54        0.867   1.767   0.000   2.634
 55        0.872   1.776   0.000   2.648
 56        0.870   1.772   0.000   2.641
 57        0.870   1.769   0.000   2.638
 58        0.870   1.771   0.000   2.641
 59        0.868   1.769   0.000   2.638
 60        0.869   1.770   0.000   2.640
 61        0.869   1.772   0.000   2.641
 62        0.869   1.771   0.000   2.641
 63        0.870   1.771   0.000   2.641
 64        0.873   1.767   0.000   2.640
 65        0.875   1.779   0.000   2.654
 66        0.876   1.772   0.000   2.648
 67        0.873   1.768   0.000   2.641
 68        0.873   1.769   0.000   2.642
 69        0.876   1.769   0.000   2.645
 70        0.875   1.775   0.000   2.650
 71        0.873   1.762   0.000   2.635
 72        0.872   1.762   0.000   2.634
 73        0.875   1.779   0.000   2.654
 74        0.876   1.776   0.000   2.652
 75        0.871   1.765   0.000   2.636
 76        0.875   1.778   0.000   2.653
 77        0.872   1.762   0.000   2.633
 78        0.871   1.767   0.000   2.638
 79        0.876   1.774   0.000   2.650
 80        0.875   1.765   0.000   2.640
 81        0.873   1.774   0.000   2.647
 82        0.875   1.770   0.000   2.644
 83        0.874   1.770   0.000   2.644
 84        0.874   1.775   0.000   2.649
 85        0.875   1.766   0.000   2.641
 86        0.874   1.774   0.000   2.648
 87        0.874   1.772   0.000   2.645
 88        0.861   1.783   0.000   2.643
 89        0.864   1.790   0.000   2.654
 90        0.863   1.791   0.000   2.654
 91        0.861   1.781   0.000   2.642
 92        0.861   1.780   0.000   2.641
 93        0.862   1.792   0.000   2.655
 94        0.863   1.789   0.000   2.652
 95        0.860   1.780   0.000   2.640
 96        0.860   1.783   0.000   2.643
 97        0.864   1.791   0.000   2.655
 98        0.864   1.791   0.000   2.655
 99        0.860   1.780   0.000   2.640
100        0.864   1.791   0.000   2.655
101        0.860   1.780   0.000   2.640
102        0.860   1.781   0.000   2.641
103        0.863   1.792   0.000   2.656
104        0.861   1.786   0.000   2.647
105        0.862   1.783   0.000   2.645
106        0.862   1.785   0.000   2.647
107        0.861   1.785   0.000   2.646
108        0.863   1.787   0.000   2.650
109        0.861   1.786   0.000   2.647
110        0.862   1.786   0.000   2.648
111        0.862   1.785   0.000   2.646
112        1.265   2.581   0.000   3.846
113        1.264   2.586   0.000   3.850
114        1.265   2.574   0.000   3.839
115        1.263   2.582   0.000   3.846
116        1.262   2.582   0.000   3.844
117        1.270   2.575   0.000   3.845
118        1.264   2.582   0.000   3.846
119        1.264   2.569   0.000   3.833
120        1.251   2.584   0.000   3.835
121        1.264   2.587   0.000   3.851
122        1.268   2.578   0.000   3.846
123        1.247   2.583   0.000   3.830
124        1.264   2.585   0.000   3.849
125        1.252   2.583   0.000   3.835
126        1.248   2.582   0.000   3.830
127        1.268   2.581   0.000   3.849
128        1.265   2.571   0.000   3.836
129        1.264   2.579   0.000   3.843
130        1.269   2.572   0.000   3.842
131        1.261   2.585   0.000   3.846
132        1.263   2.586   0.000   3.849
133        1.267   2.572   0.000   3.840
134        1.264   2.584   0.000   3.848
135        1.265   2.578   0.000   3.843
136        1.263   2.580   0.000   3.842
137        1.268   2.582   0.000   3.850
138        1.265   2.588   0.000   3.853
139        1.264   2.575   0.000   3.839
140        1.266   2.577   0.000   3.843
141        1.264   2.576   0.000   3.840
142        1.268   2.566   0.000   3.835
143        1.262   2.592   0.000   3.854
144        1.265   2.581   0.000   3.846
145        1.263   2.586   0.000   3.849
146        1.266   2.575   0.000   3.841
147        1.264   2.586   0.000   3.850
148        1.262   2.584   0.000   3.846
149        1.269   2.575   0.000   3.843
150        1.264   2.583   0.000   3.846
151        1.265   2.572   0.000   3.837
152        1.267   2.566   0.000   3.833
153        1.263   2.580   0.000   3.843
154        1.266   2.575   0.000   3.842
155        1.263   2.582   0.000   3.845
156        1.264   2.580   0.000   3.843
157        1.266   2.579   0.000   3.846
158        1.263   2.578   0.000   3.842
159        1.267   2.569   0.000   3.836
160        1.278   2.566   0.000   3.844
161        1.279   2.567   0.000   3.846
162        1.280   2.561   0.000   3.841
163        1.278   2.565   0.000   3.843
164        1.278   2.564   0.000   3.842
165        1.281   2.564   0.000   3.846
166        1.280   2.566   0.000   3.846
167        1.278   2.558   0.000   3.835
168        1.279   2.562   0.000   3.841
169        1.279   2.571   0.000   3.850
170        1.280   2.568   0.000   3.847
171        1.278   2.565   0.000   3.843
172        1.279   2.571   0.000   3.850
173        1.279   2.561   0.000   3.840
174        1.278   2.566   0.000   3.844
175        1.280   2.568   0.000   3.848
176        1.278   2.558   0.000   3.837
177        1.279   2.566   0.000   3.845
178        1.280   2.565   0.000   3.845
179        1.278   2.565   0.000   3.843
180        1.278   2.567   0.000   3.845
181        1.280   2.562   0.000   3.842
182        1.279   2.565   0.000   3.844
183        1.278   2.565   0.000   3.843
184        1.278   2.564   0.000   3.842
185        1.281   2.566   0.000   3.847
186        1.279   2.569   0.000   3.848
187        1.278   2.563   0.000   3.841
188        1.278   2.561   0.000   3.840
189        1.279   2.565   0.000   3.844
190        1.280   2.561   0.000   3.842
191        1.279   2.568   0.000   3.847
192        1.279   2.567   0.000   3.846
193        1.278   2.567   0.000   3.846
194        1.280   2.561   0.000   3.841
195        1.279   2.567   0.000   3.846
196        1.279   2.566   0.000   3.845
197        1.281   2.564   0.000   3.845
198        1.279   2.566   0.000   3.846
199        1.278   2.561   0.000   3.840
200        1.279   2.562   0.000   3.841
201        1.279   2.566   0.000   3.845
202        1.280   2.563   0.000   3.842
203        1.279   2.568   0.000   3.847
204        1.279   2.568   0.000   3.847
205        1.279   2.564   0.000   3.844
206        1.278   2.567   0.000   3.845
207        1.279   2.561   0.000   3.841
208        1.591   3.628   0.000   5.218
209        1.595   3.639   0.000   5.233
210        1.591   3.629   0.000   5.220
------------------------------------------------
tot      206.768 406.931   8.966 622.665
 
    FORLOC:  cpu time    0.2464: real time    0.2468
    FORNL :  cpu time    6.8398: real time    6.8446
    STRESS:  cpu time    8.4262: real time    8.4421
    FORCOR:  cpu time    0.5557: real time    0.5562
    OFIELD:  cpu time    0.0009: real time    0.0009

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

         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)  -14.37334

 E6    (eV) :    -9.8119
 E8    (eV) :    -4.5614
 % E8        : 31.74
    FORVDW:  cpu time    1.8264: real time    1.8289

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   538.14276   538.14276   538.14276
  Ewald   18331.00732 16879.56160 14545.19501  -976.02241   -23.30643   -62.50671
  Hartree 30273.69932 28556.07266 26679.74953  -682.84663   -12.76811    29.68206
  E(xc)   -3524.69138 -3523.75649 -3525.84427    -1.33994    -0.06334    -0.62137
  Local  -59501.29866-56331.24390-52140.30814  1635.22760    34.77964    23.85312
  n-local -1221.50433 -1225.95847 -1216.49969     3.22570    -0.01976     2.77711
  augment   298.21075   321.11574   297.54679     0.03659     0.11538    -0.04291
  Kinetic 14813.17796 14792.90024 14828.86273    21.87388     1.34614     6.97443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.66175    -6.70134    -6.75845    -0.07145    -0.00944    -0.01543
  -------------------------------------------------------------------------------------
  Total       0.08199     0.13281     0.08627     0.08334     0.07407     0.10029
  in kB       0.01979     0.03205     0.02082     0.02011     0.01788     0.02420
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6638.99
      direct lattice vectors                 reciprocal lattice vectors
     0.030325680  0.000551634-18.634089827     0.000049664 -0.000055393 -0.053665005
    -0.004558247-19.060160592  0.019669819    -0.000045737 -0.052465446 -0.000001628
   -18.692465825  0.016295843 -0.017315834    -0.053497398  0.000012704 -0.000087063

  length of vectors
    18.634114512 19.060171287 18.692480949     0.053665057  0.052465466  0.053497470


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.103E+02 0.307E+02 0.323E+03   -.977E+01 -.298E+02 -.319E+03   -.521E+00 -.860E+00 -.477E+01
   0.366E+03 -.562E+02 0.905E+01   -.361E+03 0.565E+02 -.897E+01   -.505E+01 -.263E+00 -.841E-01
   0.197E+02 0.328E+03 -.183E+02   -.192E+02 -.323E+03 0.175E+02   -.525E+00 -.496E+01 0.722E+00
   0.109E+03 0.482E+01 -.156E+02   -.108E+03 -.510E+01 0.157E+02   -.144E+01 0.328E+00 -.151E+00
   -.109E+03 0.777E+01 -.137E+02   0.107E+03 -.782E+01 0.144E+02   0.162E+01 0.510E-01 -.935E+00
   -.169E+02 -.125E+03 -.135E+01   0.174E+02 0.123E+03 0.125E+01   -.531E+00 0.227E+01 0.122E+00
   0.520E+01 -.154E+02 0.113E+03   -.517E+01 0.161E+02 -.112E+03   -.400E-01 -.754E+00 -.154E+01
   0.429E+01 -.115E+02 -.111E+03   -.451E+01 0.117E+02 0.110E+03   0.261E+00 -.233E+00 0.147E+01
   0.235E+01 0.113E+03 -.106E+02   -.257E+01 -.112E+03 0.109E+02   0.262E+00 -.157E+01 -.376E+00
   0.863E+01 -.103E+03 -.166E+02   -.847E+01 0.102E+03 0.172E+02   -.211E+00 0.132E+01 -.723E+00
   0.109E+03 -.425E+01 -.228E+01   -.108E+03 0.464E+01 0.241E+01   -.151E+01 -.466E+00 -.157E+00
   -.108E+03 -.109E+02 -.333E+01   0.106E+03 0.116E+02 0.320E+01   0.159E+01 -.867E+00 0.165E+00
   -.144E+02 -.992E+01 -.127E+03   0.149E+02 0.102E+02 0.126E+03   -.565E+00 -.381E+00 0.191E+01
   -.183E+02 -.118E+02 0.129E+03   0.187E+02 0.119E+02 -.127E+03   -.492E+00 -.213E+00 -.205E+01
   -.716E+02 0.532E+03 0.284E+01   0.728E+02 -.533E+03 -.294E+01   -.121E+01 0.879E+00 0.100E+00
   -.437E+02 0.451E+02 -.444E+02   0.486E+02 -.474E+02 0.468E+02   -.494E+01 0.233E+01 -.241E+01
   0.425E+02 -.469E+02 0.513E+02   -.474E+02 0.492E+02 -.537E+02   0.492E+01 -.236E+01 0.240E+01
   0.414E+02 -.510E+02 -.495E+02   -.463E+02 0.534E+02 0.519E+02   0.491E+01 -.239E+01 -.240E+01
   -.422E+02 0.459E+02 0.496E+02   0.470E+02 -.483E+02 -.521E+02   -.482E+01 0.245E+01 0.252E+01
   0.439E+02 0.464E+02 0.475E+02   -.488E+02 -.488E+02 -.500E+02   0.487E+01 0.240E+01 0.253E+01
   -.438E+02 -.449E+02 -.441E+02   0.489E+02 0.471E+02 0.462E+02   -.507E+01 -.218E+01 -.218E+01
   -.438E+02 -.441E+02 0.468E+02   0.489E+02 0.463E+02 -.492E+02   -.503E+01 -.214E+01 0.233E+01
   0.404E+02 0.501E+02 -.510E+02   -.452E+02 -.526E+02 0.536E+02   0.476E+01 0.249E+01 -.264E+01
   -.444E+02 -.406E+02 0.522E+02   0.469E+02 0.454E+02 -.547E+02   -.252E+01 -.480E+01 0.242E+01
   0.446E+02 0.448E+02 -.414E+02   -.469E+02 -.499E+02 0.436E+02   0.227E+01 0.510E+01 -.213E+01
   -.529E+02 0.371E+02 -.529E+02   0.555E+02 -.419E+02 0.554E+02   -.253E+01 0.480E+01 -.252E+01
   0.359E+02 -.485E+02 0.431E+02   -.380E+02 0.537E+02 -.451E+02   0.213E+01 -.517E+01 0.205E+01
   0.518E+02 0.379E+02 0.512E+02   -.545E+02 -.426E+02 -.538E+02   0.271E+01 0.467E+01 0.259E+01
   -.371E+02 -.468E+02 -.430E+02   0.392E+02 0.521E+02 0.448E+02   -.203E+01 -.527E+01 -.181E+01
   0.462E+02 -.401E+02 -.503E+02   -.489E+02 0.448E+02 0.528E+02   0.264E+01 -.471E+01 -.248E+01
   -.416E+02 0.455E+02 0.453E+02   0.437E+02 -.507E+02 -.474E+02   -.211E+01 0.520E+01 0.211E+01
   0.432E+02 -.419E+02 -.450E+02   -.454E+02 0.441E+02 0.502E+02   0.214E+01 -.219E+01 -.513E+01
   -.452E+02 0.555E+02 0.355E+02   0.477E+02 -.582E+02 -.401E+02   -.252E+01 0.274E+01 0.466E+01
   -.437E+02 -.453E+02 0.444E+02   0.458E+02 0.474E+02 -.496E+02   -.210E+01 -.207E+01 0.518E+01
   0.453E+02 0.521E+02 -.361E+02   -.478E+02 -.548E+02 0.408E+02   0.254E+01 0.264E+01 -.469E+01
   0.377E+02 0.477E+02 0.417E+02   -.400E+02 -.502E+02 -.466E+02   0.229E+01 0.243E+01 0.494E+01
   -.518E+02 -.524E+02 -.370E+02   0.543E+02 0.549E+02 0.418E+02   -.252E+01 -.252E+01 -.477E+01
   -.361E+02 0.479E+02 -.413E+02   0.383E+02 -.503E+02 0.464E+02   -.216E+01 0.236E+01 -.503E+01
   0.525E+02 -.530E+02 0.361E+02   -.552E+02 0.558E+02 -.407E+02   0.272E+01 -.277E+01 0.455E+01
   -.469E+02 0.109E+03 -.107E+03   0.489E+02 -.110E+03 0.108E+03   -.198E+01 0.101E+01 -.971E+00
   0.355E+02 -.121E+03 0.135E+03   -.376E+02 0.122E+03 -.136E+03   0.205E+01 -.872E+00 0.109E+01
   0.287E+02 -.136E+03 -.128E+03   -.308E+02 0.137E+03 0.129E+03   0.208E+01 -.103E+01 -.951E+00
   -.425E+02 0.111E+03 0.125E+03   0.445E+02 -.112E+03 -.126E+03   -.196E+01 0.981E+00 0.105E+01
   0.488E+02 0.114E+03 0.120E+03   -.509E+02 -.115E+03 -.121E+03   0.208E+01 0.100E+01 0.108E+01
   -.416E+02 -.115E+03 -.110E+03   0.436E+02 0.116E+03 0.111E+03   -.193E+01 -.907E+00 -.783E+00
   -.413E+02 -.114E+03 0.121E+03   0.432E+02 0.114E+03 -.122E+03   -.197E+01 -.770E+00 0.977E+00
   0.345E+02 0.125E+03 -.129E+03   -.366E+02 -.126E+03 0.130E+03   0.205E+01 0.114E+01 -.106E+01
   -.101E+03 -.348E+02 0.133E+03   0.102E+03 0.366E+02 -.134E+03   -.911E+00 -.184E+01 0.107E+01
   0.114E+03 0.384E+02 -.106E+03   -.115E+03 -.405E+02 0.107E+03   0.106E+01 0.213E+01 -.823E+00
   -.134E+03 0.135E+02 -.134E+03   0.136E+03 -.155E+02 0.135E+03   -.109E+01 0.203E+01 -.103E+01
   0.861E+02 -.539E+02 0.113E+03   -.869E+02 0.560E+02 -.114E+03   0.797E+00 -.208E+01 0.848E+00
   0.126E+03 0.248E+02 0.128E+03   -.127E+03 -.267E+02 -.129E+03   0.117E+01 0.198E+01 0.107E+01
   -.915E+02 -.451E+02 -.115E+03   0.923E+02 0.471E+02 0.115E+03   -.793E+00 -.198E+01 -.741E+00
   0.107E+03 -.354E+02 -.122E+03   -.108E+03 0.372E+02 0.123E+03   0.105E+01 -.184E+01 -.101E+01
   -.107E+03 0.373E+02 0.123E+03   0.108E+03 -.396E+02 -.124E+03   -.821E+00 0.224E+01 0.935E+00
   0.110E+03 -.109E+03 -.384E+02   -.111E+03 0.110E+03 0.406E+02   0.949E+00 -.814E+00 -.213E+01
   -.108E+03 0.137E+03 0.154E+02   0.109E+03 -.138E+03 -.173E+02   -.950E+00 0.123E+01 0.195E+01
   -.115E+03 -.123E+03 0.365E+02   0.116E+03 0.124E+03 -.386E+02   -.869E+00 -.848E+00 0.214E+01
   0.105E+03 0.123E+03 -.206E+02   -.106E+03 -.124E+03 0.225E+02   0.994E+00 0.109E+01 -.191E+01
   0.882E+02 0.114E+03 0.392E+02   -.892E+02 -.115E+03 -.412E+02   0.900E+00 0.105E+01 0.207E+01
   -.129E+03 -.133E+03 -.161E+02   0.130E+03 0.134E+03 0.180E+02   -.105E+01 -.985E+00 -.193E+01
   -.843E+02 0.119E+03 -.299E+02   0.850E+02 -.120E+03 0.319E+02   -.756E+00 0.103E+01 -.201E+01
   0.128E+03 -.130E+03 0.237E+02   -.129E+03 0.131E+03 -.256E+02   0.117E+01 -.114E+01 0.192E+01
   0.136E+03 0.135E+03 0.633E+02   -.138E+03 -.136E+03 -.661E+02   0.151E+01 0.139E+01 0.283E+01
   -.124E+03 -.134E+03 -.584E+02   0.125E+03 0.136E+03 0.605E+02   -.159E+01 -.175E+01 -.213E+01
   -.161E+03 -.168E+03 0.372E+02   0.162E+03 0.170E+03 -.397E+02   -.184E+01 -.195E+01 0.245E+01
   0.119E+03 0.119E+03 -.670E+02   -.121E+03 -.121E+03 0.696E+02   0.151E+01 0.149E+01 -.262E+01
   -.127E+03 0.128E+03 -.594E+02   0.128E+03 -.129E+03 0.621E+02   -.137E+01 0.131E+01 -.271E+01
   0.137E+03 -.143E+03 0.688E+02   -.139E+03 0.145E+03 -.713E+02   0.193E+01 -.208E+01 0.251E+01
   0.134E+03 -.142E+03 -.534E+02   -.136E+03 0.144E+03 0.561E+02   0.146E+01 -.162E+01 -.268E+01
   -.138E+03 0.140E+03 0.599E+02   0.140E+03 -.141E+03 -.624E+02   -.181E+01 0.176E+01 0.254E+01
   0.979E+02 0.147E+03 0.175E+03   -.101E+03 -.149E+03 -.177E+03   0.308E+01 0.178E+01 0.209E+01
   -.636E+02 -.137E+03 -.139E+03   0.661E+02 0.139E+03 0.141E+03   -.249E+01 -.138E+01 -.149E+01
   0.517E+02 -.160E+03 -.155E+03   -.539E+02 0.162E+03 0.157E+03   0.219E+01 -.185E+01 -.178E+01
   -.102E+03 0.133E+03 0.156E+03   0.105E+03 -.135E+03 -.158E+03   -.309E+01 0.169E+01 0.179E+01
   -.634E+02 -.139E+03 0.141E+03   0.658E+02 0.140E+03 -.143E+03   -.242E+01 -.152E+01 0.157E+01
   0.952E+02 0.149E+03 -.170E+03   -.981E+02 -.151E+03 0.172E+03   0.286E+01 0.177E+01 -.205E+01
   -.101E+03 0.133E+03 -.155E+03   0.104E+03 -.134E+03 0.156E+03   -.317E+01 0.151E+01 -.170E+01
   0.551E+02 -.157E+03 0.161E+03   -.573E+02 0.158E+03 -.163E+03   0.229E+01 -.185E+01 0.191E+01
   0.138E+03 0.656E+02 0.147E+03   -.140E+03 -.681E+02 -.149E+03   0.196E+01 0.253E+01 0.206E+01
   -.135E+03 -.487E+02 -.143E+03   0.136E+03 0.512E+02 0.145E+03   -.141E+01 -.253E+01 -.131E+01
   -.141E+03 0.534E+02 -.147E+03   0.143E+03 -.556E+02 0.149E+03   -.182E+01 0.227E+01 -.185E+01
   0.132E+03 -.575E+02 0.142E+03   -.134E+03 0.603E+02 -.143E+03   0.150E+01 -.288E+01 0.136E+01
   0.116E+03 -.714E+02 -.117E+03   -.117E+03 0.741E+02 0.118E+03   0.145E+01 -.268E+01 -.126E+01
   -.158E+03 0.436E+02 0.166E+03   0.160E+03 -.462E+02 -.168E+03   -.185E+01 0.268E+01 0.190E+01
   -.114E+03 -.685E+02 0.129E+03   0.115E+03 0.710E+02 -.131E+03   -.150E+01 -.252E+01 0.146E+01
   0.139E+03 0.545E+02 -.145E+03   -.141E+03 -.571E+02 0.146E+03   0.144E+01 0.263E+01 -.150E+01
   0.603E+02 0.601E+02 -.637E+02   -.610E+02 -.607E+02 0.624E+02   0.721E+00 0.661E+00 0.135E+01
   -.587E+02 -.693E+02 0.760E+02   0.594E+02 0.700E+02 -.751E+02   -.653E+00 -.722E+00 -.902E+00
   -.826E+02 -.954E+02 -.834E+02   0.834E+02 0.964E+02 0.822E+02   -.820E+00 -.954E+00 0.127E+01
   0.486E+02 0.498E+02 0.666E+02   -.493E+02 -.505E+02 -.655E+02   0.670E+00 0.656E+00 -.117E+01
   -.544E+02 0.605E+02 0.744E+02   0.550E+02 -.610E+02 -.732E+02   -.538E+00 0.584E+00 -.119E+01
   0.613E+02 -.693E+02 -.563E+02   -.623E+02 0.703E+02 0.550E+02   0.961E+00 -.104E+01 0.132E+01
   0.659E+02 -.742E+02 0.743E+02   -.665E+02 0.749E+02 -.731E+02   0.634E+00 -.700E+00 -.125E+01
   -.594E+02 0.620E+02 -.697E+02   0.602E+02 -.628E+02 0.684E+02   -.829E+00 0.859E+00 0.128E+01
   -.392E+02 0.696E+02 0.854E+02   0.377E+02 -.705E+02 -.864E+02   0.152E+01 0.900E+00 0.969E+00
   0.690E+02 -.726E+02 -.679E+02   -.680E+02 0.732E+02 0.684E+02   -.105E+01 -.633E+00 -.556E+00
   -.741E+02 -.863E+02 -.762E+02   0.730E+02 0.871E+02 0.770E+02   0.105E+01 -.846E+00 -.741E+00
   0.411E+02 0.601E+02 0.747E+02   -.398E+02 -.608E+02 -.754E+02   -.140E+01 0.774E+00 0.758E+00
   0.675E+02 -.708E+02 0.697E+02   -.664E+02 0.714E+02 -.703E+02   -.107E+01 -.610E+00 0.622E+00
   -.455E+02 0.720E+02 -.826E+02   0.442E+02 -.729E+02 0.835E+02   0.134E+01 0.925E+00 -.914E+00
   0.421E+02 0.631E+02 -.711E+02   -.407E+02 -.638E+02 0.718E+02   -.142E+01 0.705E+00 -.688E+00
   -.695E+02 -.798E+02 0.829E+02   0.683E+02 0.806E+02 -.838E+02   0.115E+01 -.836E+00 0.876E+00
   0.613E+02 -.614E+02 0.714E+02   -.623E+02 0.600E+02 -.723E+02   0.983E+00 0.135E+01 0.101E+01
   -.655E+02 0.814E+02 -.805E+02   0.660E+02 -.804E+02 0.810E+02   -.569E+00 -.106E+01 -.525E+00
   -.703E+02 -.782E+02 -.730E+02   0.712E+02 0.771E+02 0.738E+02   -.885E+00 0.109E+01 -.852E+00
   0.602E+02 0.683E+02 0.758E+02   -.609E+02 -.670E+02 -.764E+02   0.652E+00 -.136E+01 0.605E+00
   0.468E+02 0.591E+02 -.537E+02   -.474E+02 -.580E+02 0.542E+02   0.673E+00 -.115E+01 -.546E+00
   -.784E+02 -.789E+02 0.902E+02   0.792E+02 0.775E+02 -.911E+02   -.869E+00 0.145E+01 0.942E+00
   -.443E+02 0.646E+02 0.672E+02   0.448E+02 -.635E+02 -.679E+02   -.607E+00 -.108E+01 0.692E+00
   0.685E+02 -.729E+02 -.719E+02   -.692E+02 0.717E+02 0.725E+02   0.719E+00 0.119E+01 -.649E+00
   0.228E+03 -.445E+02 -.146E+03   -.230E+03 0.643E+02 0.167E+03   0.264E+01 -.199E+02 -.205E+02
   -.169E+03 0.125E+03 0.538E+02   0.170E+03 -.148E+03 -.706E+02   -.821E+00 0.230E+02 0.168E+02
   -.223E+03 0.839E+02 -.121E+03   0.224E+03 -.107E+03 0.138E+03   -.350E+00 0.234E+02 -.168E+02
   0.171E+03 -.101E+03 0.748E+02   -.172E+03 0.123E+03 -.923E+02   0.470E+00 -.221E+02 0.176E+02
   -.207E+03 -.624E+02 0.114E+03   0.208E+03 0.820E+02 -.133E+03   -.191E+01 -.196E+02 0.194E+02
   0.217E+03 0.957E+02 -.108E+03   -.219E+03 -.118E+03 0.127E+03   0.263E+01 0.223E+02 -.199E+02
   0.212E+03 0.102E+03 0.852E+02   -.214E+03 -.124E+03 -.102E+03   0.182E+01 0.227E+02 0.172E+02
   -.173E+03 -.753E+02 -.938E+02   0.172E+03 0.984E+02 0.110E+03   0.139E+01 -.232E+02 -.164E+02
   -.526E+01 0.228E+03 0.920E+02   0.217E+02 -.231E+03 -.772E+02   -.165E+02 0.247E+01 -.149E+02
   0.845E+02 -.228E+03 0.682E+02   -.104E+03 0.230E+03 -.889E+02   0.192E+02 -.200E+01 0.208E+02
   -.895E+02 -.213E+03 0.717E+02   0.107E+03 0.212E+03 -.954E+02   -.175E+02 0.743E+00 0.238E+02
   -.418E+02 0.185E+03 0.614E+02   0.274E+02 -.186E+03 -.453E+02   0.144E+02 0.509E+00 -.162E+02
   0.703E+02 -.214E+03 -.809E+02   -.884E+02 0.215E+03 0.103E+03   0.182E+02 -.903E+00 -.219E+02
   -.379E+01 0.231E+03 -.836E+02   0.208E+02 -.233E+03 0.689E+02   -.170E+02 0.243E+01 0.147E+02
   -.362E+02 0.193E+03 -.631E+02   0.218E+02 -.194E+03 0.467E+02   0.145E+02 0.929E+00 0.165E+02
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 -----------------------------------------------------------------------------------------------
   0.216E+01 -.232E+01 0.103E+02   0.121E-11 -.155E-11 -.380E-12   -.216E+01 0.232E+01 -.103E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -18.16140    -18.73013    -11.87107        -0.001988     -0.005406      0.007166
    -11.75842    -18.83969     -0.03041        -0.002557     -0.001122     -0.001497
    -18.19459    -12.12980     -0.47084        -0.004890      0.001781      0.002492
     -2.61197     -0.12134     -9.23691        -0.005781     -0.002218     -0.001966
    -16.14446     -0.05380     -9.26821         0.013132     -0.000469     -0.000911
     -9.29774    -16.39872    -18.58000         0.003901      0.028489     -0.001426
     -0.01335     -9.48800     -2.52635        -0.000569      0.000611     -0.007761
     -0.01384     -9.49009    -15.98167        -0.000472      0.001686      0.006076
     -0.02427     -2.68623     -9.25944        -0.000665     -0.008248     -0.000171
     -0.02437    -16.59579     -9.24237        -0.000515      0.008025     -0.001918
     -2.58345     -9.59208    -18.56137        -0.005952      0.002010     -0.001293
    -16.12349     -9.50899    -18.58958         0.012423      0.001415      0.000544
     -9.34362    -19.04595    -16.17897         0.001939     -0.001249      0.015389
     -9.30166    -19.02753     -2.38847        -0.002402     -0.003550     -0.014875
     -9.34005     -2.68063    -18.62961         0.002721     -0.002100     -0.006463
     -2.01637     -5.04308    -13.71419         0.000506     -0.003720      0.009148
    -16.56937    -13.77965     -5.16873        -0.007925     -0.004568     -0.003757
    -16.57998    -13.76723    -13.41350         0.006259     -0.002963     -0.007860
     -2.16115     -5.27677     -4.99428        -0.001852      0.003912     -0.001585
    -16.60414     -5.12371     -4.99547        -0.004064     -0.000668     -0.003569
     -1.89320    -14.03449    -13.54575         0.009141      0.000966      0.001926
     -2.01063    -13.89247     -5.11611         0.006138      0.004111     -0.004040
    -16.51392     -5.19660    -13.53727        -0.006102      0.005629     -0.001960
    -13.52328     -2.10555     -4.94831        -0.003631      0.004826      0.006173
     -4.97270    -17.05895    -13.56385        -0.004807      0.005172      0.005625
    -13.47528    -16.76349    -13.36557        -0.012602     -0.002630     -0.012961
     -5.05973     -2.08882     -4.79165         0.000905     -0.010462     -0.000039
     -5.25523    -16.73001     -5.22925         0.006863     -0.013459      0.002793
    -13.69422     -1.94661    -13.88464         0.003786     -0.000985      0.003316
     -5.17486     -2.10255    -13.68000         0.007148      0.006680      0.002206
    -13.63287    -16.93124     -5.03644         0.001015     -0.010247      0.002467
     -5.00928    -13.88167     -2.00760        -0.001073      0.004521     -0.001308
    -13.47745     -5.30252    -16.59503        -0.002226      0.003272     -0.005036
    -13.65493    -13.90167    -16.58481         0.001030     -0.005272      0.002811
     -5.23789     -5.35371     -1.97108         0.006680      0.008447      0.002609
     -5.03604     -5.09468    -16.78959        -0.001719     -0.003143      0.000627
    -13.46529    -13.71662     -2.16826        -0.007052     -0.005797      0.005508
    -13.67948     -5.09079     -1.82962         0.006873     -0.005827      0.010011
     -5.16072    -13.77778    -16.35033         0.004146     -0.002906     -0.012917
     -2.91752     -4.61976    -14.15529         0.003899      0.003310      0.004269
    -15.67118    -14.21353     -4.73121        -0.004961     -0.003224      0.017949
    -15.68160    -14.20124    -13.85167        -0.013367     -0.022483      0.007048
     -3.03977     -4.82747     -4.53311        -0.000193      0.013766      0.009896
    -15.72051     -4.68514     -4.53385        -0.007173     -0.001131     -0.001323
     -2.82475    -14.43044    -13.94820         0.014793      0.009119     -0.003478
     -2.93310    -14.28631     -4.69133         0.008206     -0.007924      0.016867
    -15.64876     -4.74432    -14.02032        -0.001049      0.006780     -0.009593
    -13.99008     -2.98496     -4.50551        -0.012473      0.018443      0.003488
     -4.56260    -16.12842    -13.95369         0.008750     -0.014650     -0.009255
    -13.93580    -15.89034    -13.82579        -0.005810      0.010901     -0.007774
     -4.66939     -3.03489     -4.41731         0.000527      0.004897     -0.015678
     -4.76064    -15.88415     -4.75460         0.011449     -0.010311      0.000606
    -14.06682     -2.91479    -14.21830        -0.003961      0.011990     -0.001215
     -4.69235     -2.96655    -14.13564         0.002264      0.006046     -0.008743
    -14.01748    -15.98660     -4.65542        -0.006717     -0.002572     -0.001230
     -4.62212    -14.28130     -2.94388         0.000758     -0.005760      0.016781
    -13.93918     -4.80536    -15.74244        -0.018141     -0.005270     -0.006388
    -14.03806    -14.28029    -15.63774         0.000989     -0.001278     -0.008078
     -4.77119     -4.87005     -2.82879        -0.002098     -0.004010      0.004726
     -4.61710     -4.65140    -15.88678        -0.017990     -0.004411      0.006708
    -13.92532    -14.17884     -3.04073        -0.002167      0.004992      0.016647
    -14.07587     -4.66556     -2.75063         0.003005     -0.004201     -0.006762
     -4.66499    -14.28447    -15.52364         0.001371     -0.004707     -0.003798
     -2.93253     -2.92730    -12.35827         0.004906     -0.010927     -0.010903
    -15.82193    -16.12283     -6.31827         0.000669     -0.006321     -0.000123
    -15.67869    -15.95626    -12.09313        -0.012462     -0.005978     -0.005373
     -2.89907     -2.97377     -6.17209        -0.015186     -0.000906      0.006110
    -15.69391     -2.99201     -6.33502        -0.005369     -0.009127      0.008024
     -2.69423    -16.35277    -12.37392         0.002037     -0.003769      0.003830
     -3.03254    -15.99460     -6.49918         0.001248     -0.006850      0.004136
    -15.84030     -2.84236    -12.45162        -0.010376     -0.006460     -0.000254
    -12.32872     -2.91247     -2.65199        -0.003961     -0.000014     -0.003038
     -6.39612    -16.05824    -15.60099        -0.003275      0.006096      0.007059
    -12.32045    -16.07015    -15.67568        -0.009299     -0.010699     -0.018961
     -6.44691     -3.03332     -2.68536         0.013047      0.001270     -0.004368
     -6.43757    -15.97134     -2.94780         0.019239     -0.000270      0.007236
    -12.33896     -2.92556    -16.01007        -0.011864     -0.000528      0.013953
     -6.43958     -2.96752    -15.90599         0.010192     -0.000543      0.000974
    -12.30963    -16.05725     -2.88494         0.000136     -0.002169     -0.003525
     -2.75015    -12.68051     -2.79460        -0.010605     -0.005476      0.008136
    -15.62748     -6.62542    -15.62966        -0.000824      0.008912     -0.005080
    -15.86118    -12.60519    -15.74251         0.005519     -0.002540      0.009104
     -3.06977     -6.68095     -2.89460         0.003348      0.001728     -0.002853
     -2.82437     -6.37322    -15.89089        -0.006592      0.010466      0.010809
    -15.66622    -12.41718     -3.02126        -0.004705      0.002662      0.005782
    -15.85499     -6.39284     -2.74276        -0.001834      0.010155     -0.005025
     -2.88946    -12.56234    -15.58861         0.002458     -0.005305      0.000771
     -3.52895     -3.50600    -13.56588         0.000537     -0.003533      0.003863
    -15.15055    -15.41113     -5.23784        -0.010802     -0.006230      0.006131
    -15.06928    -15.30883    -13.24974        -0.002918     -0.017090     -0.003380
     -3.54907     -3.61910     -5.02722        -0.004893      0.003355     -0.000697
    -15.11587     -3.56113     -5.11377         0.020562     -0.003008      0.002142
     -3.37228    -15.61223    -13.43196         0.007511     -0.008921     -0.003119
     -3.59112    -15.35697     -5.31187        -0.004980      0.002513     -0.003300
    -15.16327     -3.50714    -13.57248        -0.011439     -0.008561     -0.009199
    -13.47478     -3.53610     -3.32043         0.008428      0.006953      0.001835
     -5.20403    -15.46823    -15.00534         0.002231     -0.000691      0.000563
    -13.42702    -15.38104    -15.02366        -0.022122     -0.004680     -0.008400
     -5.28299     -3.66120     -3.32009        -0.007963      0.000719      0.009023
     -5.27184    -15.35271     -3.56786        -0.002034      0.000731     -0.005620
    -13.45489     -3.56591    -15.30377        -0.002418      0.026297     -0.011898
     -5.23390     -3.53850    -15.29941         0.001004     -0.011071      0.004507
    -13.41291    -15.37722     -3.55307        -0.007154     -0.006592      0.004863
     -3.45023    -13.75251     -3.50252         0.000912     -0.010272      0.017133
    -15.04561     -5.38829    -15.10844        -0.000751     -0.000847      0.003268
    -15.16743    -13.69279    -15.05256        -0.024869     -0.006186     -0.011356
     -3.64630     -5.44945     -3.43412         0.001702      0.005157     -0.007325
     -3.46266     -5.19541    -15.30844         0.013438      0.006975     -0.003196
    -15.05903    -13.60136     -3.62836        -0.009553     -0.012235      0.006682
    -15.20263     -5.23751     -3.35632        -0.007598      0.014010      0.021492
     -3.47393    -13.76624    -14.99796         0.013997     -0.003278     -0.013025
     -2.59345     -1.68997    -10.66821         0.009409      0.007277      0.003099
    -16.26865    -17.59889     -7.76753        -0.005858      0.004576     -0.002379
    -16.16849    -17.44299    -10.65572        -0.001164     -0.003177     -0.007992
     -2.46733     -1.60373     -7.73332        -0.002739      0.000682     -0.002428
    -16.05535     -1.73341     -8.00356        -0.003260      0.008389      0.000773
     -2.33671    -17.78808    -10.85108        -0.002501      0.005415      0.000563
     -2.68942    -17.43194     -8.01954         0.007597     -0.001138      0.000962
    -16.41729     -1.40678    -10.98614        -0.003089      0.004491      0.005392
    -10.69772     -2.58750     -1.34703        -0.001411      0.000850     -0.000083
     -8.00510    -16.40500    -16.92634         0.002910      0.001486     -0.000248
    -10.88225    -16.62774    -17.12695         0.002278     -0.005027     -0.005543
     -8.04739     -2.62604     -1.36742         0.002099      0.002340      0.003725
     -7.98674    -16.38765     -1.56975         0.004673     -0.000398      0.003196
    -10.70881     -2.59668    -17.31467        -0.001883      0.001816      0.002484
     -8.05586     -2.62244    -17.22244         0.006202      0.003751      0.002237
    -10.85536    -16.56394     -1.43193         0.004129      0.002044      0.003278
     -1.27971    -11.25979     -2.19914        -0.001576      0.006450     -0.001695
    -16.99169     -8.21675    -15.94830         0.001163      0.008172     -0.004880
    -17.27003    -11.07866    -16.17703         0.006259     -0.004963      0.002778
     -1.75337     -8.31467     -2.58060         0.005806      0.007644     -0.000397
     -1.48456     -7.98627    -16.19031        -0.005015     -0.000925     -0.000261
    -17.03244    -10.83929     -2.61690        -0.002003     -0.008017      0.002703
    -17.23147     -7.95950     -2.36981         0.002367     -0.000600     -0.003265
     -1.59316    -10.92609    -15.96705         0.005648     -0.003614     -0.008499
     -1.54721     -2.59064     -7.76432         0.001358      0.003673     -0.006057
    -17.05280    -16.42258    -10.55201         0.000703     -0.001680     -0.008911
    -17.27499    -16.70482     -7.73815         0.000026     -0.005060     -0.006765
     -1.59998     -2.59996    -10.73331         0.005671      0.004998     -0.004092
     -1.21670    -17.04928    -11.01376         0.003147     -0.002177      0.005032
    -17.02441     -2.67492     -7.96006         0.002384      0.006023      0.007616
    -17.21917     -2.49309    -10.86725         0.001551      0.000835     -0.002550
     -1.75604    -16.46151     -8.11912         0.004067      0.001688      0.001375
     -2.54465    -10.95016    -16.92223         0.007441     -0.004148     -0.005132
    -16.28346     -7.98338     -1.41138         0.002584     -0.002533     -0.000449
    -16.12234    -10.89004     -1.61325        -0.000782     -0.008928      0.003382
     -2.43621     -8.03469    -17.14338         0.002231     -0.002926      0.005378
    -16.01375     -8.29241    -16.87825         0.002556      0.013494     -0.000812
     -2.31892    -11.19840     -1.33340        -0.001299     -0.004176     -0.004705
     -2.70819     -8.34066     -1.62457         0.007885      0.005825      0.004682
    -16.45510    -11.22442    -17.24689         0.002415      0.003751     -0.001506
    -10.94681     -1.44103    -16.65144         0.005299      0.003269     -0.002334
     -7.97093    -17.36412     -2.50460         0.002120     -0.002585      0.003351
    -10.87308    -17.53315     -2.37513        -0.000559      0.001870      0.000663
     -8.09561     -1.68111    -16.24868         0.003392      0.005398     -0.001184
     -8.00948     -1.64311     -2.29834         0.001191      0.000207      0.002706
    -10.85980    -17.53646    -16.12700        -0.000995     -0.002175     -0.002269
     -7.96066    -17.41938    -16.03387         0.006548      0.004713      0.003281
    -10.85667     -1.47212     -2.09640         0.001079      0.005075      0.010490
     -3.43441     -1.87248    -11.67509         0.003222      0.006935     -0.000616
    -15.34635    -17.25639     -6.88446         0.004050      0.002595      0.005311
    -15.29951    -17.16788    -11.62285        -0.004561     -0.006398     -0.011463
     -3.32123     -1.82290     -6.74557        -0.001186     -0.001787     -0.006927
    -15.21451     -1.91360     -6.99484        -0.004833      0.005184      0.005088
     -3.26717    -17.37607    -11.68412        -0.007136      0.007962     -0.002338
     -3.50003    -17.15698     -7.01561         0.003182     -0.004057      0.013349
    -15.54916     -1.60934    -11.98351         0.002127     -0.002661     -0.001252
    -11.59877     -3.49355     -1.66162        -0.002249      0.005745      0.004466
     -7.03728    -15.54429    -16.67264         0.005881      0.001938     -0.004765
    -11.79506    -15.70284    -16.86386        -0.002363      0.003718     -0.006130
     -7.08939     -3.50254     -1.58688         0.000906     -0.006156      0.007036
     -7.03695    -15.50823     -1.82925         0.001658      0.000141      0.008861
    -11.55606     -3.53137    -16.94506        -0.003753     -0.001539     -0.002095
     -7.03848     -3.43418    -17.03047         0.007960     -0.001778      0.001208
    -11.74823    -15.63408     -1.73063         0.000583     -0.001050      0.006722
     -1.53331    -12.19322     -3.12099         0.000205      0.008277     -0.004587
    -16.76651     -7.18389    -15.15689        -0.010645      0.012455     -0.000870
    -16.91955    -11.92678    -15.23062        -0.004186      0.001525      0.002444
     -1.96149     -7.28397     -3.38504         0.001679      0.005747      0.004248
     -1.70584     -6.95219    -15.39551        -0.002725     -0.007492      0.009204
    -16.76576    -11.78627     -3.50251        -0.002226     -0.012268     -0.003345
    -16.98373     -6.97216     -3.21391         0.008654     -0.001205     -0.008862
     -1.78696    -11.93034    -15.12363         0.001553     -0.000955     -0.006852
     -1.79747     -3.45724     -6.79569         0.000777     -0.005753     -0.000993
    -16.76682    -15.48824    -11.43846        -0.003808      0.001247     -0.013709
    -17.01671    -15.76973     -6.83962         0.003458     -0.003372      0.000157
     -1.79006     -3.38260    -11.78699         0.004179      0.003662      0.000467
     -1.42450    -16.14195    -11.97577         0.006516      0.005414     -0.000664
    -16.81496     -3.47151     -6.92757        -0.005261      0.006786      0.004012
    -16.87825     -3.39468    -11.76561         0.006454      0.002372     -0.004026
     -1.95111    -15.55366     -7.17583         0.002187     -0.008027      0.007319
     -3.36488    -11.96588    -16.70723         0.006329     -0.007153      0.001269
    -15.41284     -7.01043     -1.62363         0.014237      0.000569     -0.006340
    -15.26246    -11.87436     -1.84768        -0.001326     -0.011405     -0.000254
     -3.28441     -7.03431    -16.97648        -0.010963     -0.001529      0.006755
    -15.15090     -7.30557    -16.69606        -0.003826      0.011990     -0.007299
     -3.24139    -12.07221     -1.68272        -0.001838      0.007087     -0.007223
     -3.54051     -7.33104     -1.80515        -0.002194      0.011038      0.004327
    -15.56523    -12.18576    -16.99115         0.003032      0.001673     -0.016272
    -11.97708     -1.63756    -15.82724         0.009809      0.005098     -0.001506
     -7.00922    -17.11997     -3.37790         0.008024     -0.004014     -0.001087
    -11.78075    -17.23530     -3.29321        -0.007344     -0.001721     -0.003032
     -7.08746     -1.88508    -15.41915         0.000415      0.004120     -0.003010
     -7.01016     -1.88456     -3.12759        -0.006605      0.000142     -0.001618
    -11.75362    -17.20919    -15.20958         0.003648     -0.004085     -0.001762
     -6.96017    -17.21906    -15.19373         0.004800     -0.000420     -0.001983
    -11.88404     -1.66515     -2.92184         0.000889      0.006960      0.009527
      0.00428     -0.11983     -9.15820        -0.010421      0.000872     -0.007481
     -9.03375    -18.84455    -18.59564         0.008113     -0.019925     -0.001073
      0.02058     -9.48740    -18.57629        -0.008069      0.001764      0.000297
 -----------------------------------------------------------------------------------
    total drift:                               -0.002402      0.001535      0.000861


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1581.78343687 eV

  energy  without entropy=    -1581.78343687  energy(sigma->0) =    -1581.78343687
 


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


    POTLOK:  cpu time    0.4629: real time    0.4637


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


 stress matrix after NEB project (eV)
      0.08199      0.08334      0.10029
      0.08334      0.13281      0.07407
      0.10029      0.07407      0.08627
  FORCES: max atom, RMS     0.028965    0.011738
  FORCE total and by dimension    0.170099    0.028489
  Stress total and by dimension    0.277100    0.132809
 writing wavefunctions
     LOOP+:  cpu time   62.9843: real time   63.1331
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.028   5.966   0.000   5.995
  2        0.028   5.966   0.000   5.994
  3        0.027   5.965   0.000   5.993
  4        0.143   0.148   0.052   0.343
  5        0.141   0.144   0.051   0.336
  6        0.145   0.157   0.057   0.360
  7        0.141   0.145   0.051   0.338
  8        0.142   0.148   0.052   0.342
  9        0.138   0.141   0.049   0.329
 10        0.147   0.155   0.056   0.358
 11        0.144   0.150   0.053   0.347
 12        0.142   0.147   0.052   0.341
 13        0.141   0.149   0.054   0.343
 14        0.140   0.147   0.053   0.340
 15        0.476   0.584   8.385   9.445
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.684
 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   0.685
 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   0.685
 27        0.637   0.048   0.000   0.685
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.686
 30        0.638   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.686
 32        0.637   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        0.637   0.048   0.000   0.685
 36        0.637   0.048   0.000   0.685
 37        0.638   0.048   0.000   0.686
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.871   1.774   0.000   2.644
 41        0.869   1.770   0.000   2.639
 42        0.869   1.769   0.000   2.639
 43        0.870   1.771   0.000   2.641
 44        0.870   1.771   0.000   2.641
 45        0.868   1.771   0.000   2.640
 46        0.868   1.770   0.000   2.638
 47        0.870   1.769   0.000   2.640
 48        0.867   1.766   0.000   2.634
 49        0.871   1.776   0.000   2.647
 50        0.872   1.776   0.000   2.648
 51        0.868   1.767   0.000   2.635
 52        0.872   1.775   0.000   2.647
 53        0.867   1.766   0.000   2.633
 54        0.867   1.767   0.000   2.634
 55        0.872   1.776   0.000   2.648
 56        0.870   1.772   0.000   2.641
 57        0.870   1.769   0.000   2.638
 58        0.870   1.771   0.000   2.641
 59        0.868   1.769   0.000   2.638
 60        0.869   1.770   0.000   2.640
 61        0.869   1.772   0.000   2.641
 62        0.869   1.771   0.000   2.641
 63        0.870   1.771   0.000   2.641
 64        0.873   1.767   0.000   2.640
 65        0.875   1.779   0.000   2.654
 66        0.876   1.772   0.000   2.648
 67        0.873   1.768   0.000   2.641
 68        0.873   1.769   0.000   2.642
 69        0.876   1.769   0.000   2.645
 70        0.875   1.775   0.000   2.650
 71        0.873   1.762   0.000   2.635
 72        0.872   1.762   0.000   2.634
 73        0.875   1.779   0.000   2.654
 74        0.876   1.776   0.000   2.652
 75        0.871   1.765   0.000   2.636
 76        0.875   1.778   0.000   2.653
 77        0.872   1.762   0.000   2.633
 78        0.871   1.767   0.000   2.638
 79        0.876   1.774   0.000   2.650
 80        0.875   1.765   0.000   2.640
 81        0.873   1.774   0.000   2.647
 82        0.875   1.770   0.000   2.644
 83        0.874   1.770   0.000   2.644
 84        0.874   1.775   0.000   2.649
 85        0.875   1.766   0.000   2.641
 86        0.874   1.774   0.000   2.648
 87        0.874   1.772   0.000   2.645
 88        0.861   1.783   0.000   2.643
 89        0.864   1.790   0.000   2.654
 90        0.863   1.791   0.000   2.654
 91        0.861   1.781   0.000   2.642
 92        0.861   1.780   0.000   2.641
 93        0.862   1.792   0.000   2.655
 94        0.863   1.789   0.000   2.652
 95        0.860   1.780   0.000   2.640
 96        0.860   1.783   0.000   2.643
 97        0.864   1.791   0.000   2.655
 98        0.864   1.791   0.000   2.655
 99        0.860   1.780   0.000   2.640
100        0.864   1.791   0.000   2.655
101        0.860   1.780   0.000   2.640
102        0.860   1.781   0.000   2.641
103        0.863   1.792   0.000   2.656
104        0.861   1.786   0.000   2.647
105        0.862   1.783   0.000   2.645
106        0.862   1.785   0.000   2.647
107        0.861   1.785   0.000   2.646
108        0.863   1.787   0.000   2.650
109        0.861   1.786   0.000   2.647
110        0.862   1.786   0.000   2.648
111        0.862   1.785   0.000   2.646
112        1.265   2.581   0.000   3.846
113        1.264   2.586   0.000   3.850
114        1.265   2.574   0.000   3.839
115        1.263   2.582   0.000   3.846
116        1.262   2.582   0.000   3.844
117        1.270   2.575   0.000   3.845
118        1.264   2.582   0.000   3.846
119        1.264   2.569   0.000   3.833
120        1.251   2.584   0.000   3.835
121        1.264   2.587   0.000   3.851
122        1.268   2.578   0.000   3.846
123        1.247   2.583   0.000   3.830
124        1.264   2.585   0.000   3.849
125        1.252   2.583   0.000   3.835
126        1.248   2.582   0.000   3.830
127        1.268   2.581   0.000   3.849
128        1.265   2.571   0.000   3.836
129        1.264   2.579   0.000   3.843
130        1.269   2.572   0.000   3.842
131        1.261   2.585   0.000   3.846
132        1.263   2.586   0.000   3.849
133        1.267   2.572   0.000   3.840
134        1.264   2.584   0.000   3.848
135        1.265   2.578   0.000   3.843
136        1.263   2.580   0.000   3.842
137        1.268   2.582   0.000   3.850
138        1.265   2.588   0.000   3.853
139        1.264   2.575   0.000   3.839
140        1.266   2.577   0.000   3.843
141        1.264   2.576   0.000   3.840
142        1.268   2.566   0.000   3.835
143        1.262   2.592   0.000   3.854
144        1.265   2.581   0.000   3.846
145        1.263   2.586   0.000   3.849
146        1.266   2.575   0.000   3.841
147        1.264   2.586   0.000   3.850
148        1.262   2.584   0.000   3.846
149        1.269   2.575   0.000   3.843
150        1.264   2.583   0.000   3.846
151        1.265   2.572   0.000   3.837
152        1.267   2.566   0.000   3.833
153        1.263   2.580   0.000   3.843
154        1.266   2.575   0.000   3.842
155        1.263   2.582   0.000   3.845
156        1.264   2.580   0.000   3.843
157        1.266   2.579   0.000   3.846
158        1.263   2.578   0.000   3.842
159        1.267   2.569   0.000   3.836
160        1.278   2.566   0.000   3.844
161        1.279   2.567   0.000   3.846
162        1.280   2.561   0.000   3.841
163        1.278   2.565   0.000   3.843
164        1.278   2.564   0.000   3.842
165        1.281   2.564   0.000   3.846
166        1.280   2.566   0.000   3.846
167        1.278   2.558   0.000   3.835
168        1.279   2.562   0.000   3.841
169        1.279   2.571   0.000   3.850
170        1.280   2.568   0.000   3.847
171        1.278   2.565   0.000   3.843
172        1.279   2.571   0.000   3.850
173        1.279   2.561   0.000   3.840
174        1.278   2.566   0.000   3.844
175        1.280   2.568   0.000   3.848
176        1.278   2.558   0.000   3.837
177        1.279   2.566   0.000   3.845
178        1.280   2.565   0.000   3.845
179        1.278   2.565   0.000   3.843
180        1.278   2.567   0.000   3.845
181        1.280   2.562   0.000   3.842
182        1.279   2.565   0.000   3.844
183        1.278   2.565   0.000   3.843
184        1.278   2.564   0.000   3.842
185        1.281   2.566   0.000   3.847
186        1.279   2.569   0.000   3.848
187        1.278   2.563   0.000   3.841
188        1.278   2.561   0.000   3.840
189        1.279   2.565   0.000   3.844
190        1.280   2.561   0.000   3.842
191        1.279   2.568   0.000   3.847
192        1.279   2.567   0.000   3.846
193        1.278   2.567   0.000   3.846
194        1.280   2.561   0.000   3.841
195        1.279   2.567   0.000   3.846
196        1.279   2.566   0.000   3.845
197        1.281   2.564   0.000   3.845
198        1.279   2.566   0.000   3.846
199        1.278   2.561   0.000   3.840
200        1.279   2.562   0.000   3.841
201        1.279   2.566   0.000   3.845
202        1.280   2.563   0.000   3.842
203        1.279   2.568   0.000   3.847
204        1.279   2.568   0.000   3.847
205        1.279   2.564   0.000   3.844
206        1.278   2.567   0.000   3.845
207        1.279   2.561   0.000   3.841
208        1.591   3.628   0.000   5.218
209        1.595   3.639   0.000   5.233
210        1.591   3.629   0.000   5.220
------------------------------------------------
tot      206.768 406.931   8.966 622.665
 

 total amount of memory used by VASP on root node   141349. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39049. kBytes
   fftplans  :      14050. kBytes
   grid      :      34684. kBytes
   one-center:        163. kBytes
   wavefun   :      23403. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      154.877
                            User time (sec):      151.995
                          System time (sec):        2.882
                         Elapsed time (sec):      157.334
  
                   Maximum memory used (kb):      395884.
                   Average memory used (kb):           0.
  
                          Minor page faults:       106860
                          Major page faults:            8
                 Voluntary context switches:         7500
