 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.28  08:34:52
 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 Fe 06Sep2000                  
 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 Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     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 Fe 06Sep2000                  :
 energy of atom  3       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (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 Fe  H  C  N Cl                    
  positions in direct lattice
  velocities in cartesian coordinates
 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 Fe  H  C  N Cl                    
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.991  0.986  0.303-
   2  0.302  0.995  0.993-
   3  0.991  0.304  0.992-
   4  0.863  0.998  0.505- 115 2.11 118 2.12 112 2.16 117 2.18 208 2.58  10 3.62   9 3.64
   5  0.137  0.998  0.504- 116 2.12 113 2.12 119 2.15 114 2.17 208 2.56  10 3.62   9 3.63
   6  0.502  0.137  0.002- 124 2.10 121 2.10 127 2.13 122 2.14 209 2.54  13 3.57  14 3.58
   7  0.000  0.505  0.865- 131 2.12 134 2.12 128 2.16 133 2.17 210 2.58  12 3.63  11 3.63
   8  0.001  0.504  0.139- 132 2.12 129 2.12 135 2.16 130 2.17 210 2.56  12 3.62  11 3.63
   9  0.000  0.863  0.505- 136 2.13 141 2.14 139 2.18 142 2.20 208 2.55   5 3.63   4 3.64
  10  0.000  0.131  0.504- 143 2.09 138 2.09 140 2.12 137 2.13 208 2.57   5 3.62   4 3.62
  11  0.864  0.502  0.002- 150 2.11 147 2.11 149 2.15 144 2.17 210 2.57   8 3.63   7 3.63
  12  0.137  0.501  0.002- 145 2.11 148 2.12 146 2.15 151 2.16 210 2.55   8 3.62   7 3.63
  13  0.502  0.003  0.134- 155 2.11 158 2.12 152 2.14 157 2.16 209 2.47   6 3.57
  14  0.503  0.003  0.870- 156 2.11 153 2.12 159 2.15 154 2.17 209 2.48   6 3.58
  15  0.502  0.866  0.002- 123 1.97 126 1.97 120 1.98 125 1.99 209 2.65
  16  0.890  0.733  0.269-  40 1.09
  17  0.106  0.268  0.732-  41 1.09
  18  0.102  0.265  0.268-  42 1.09
  19  0.888  0.731  0.734-  43 1.09
  20  0.113  0.731  0.734-  44 1.09
  21  0.899  0.265  0.269-  45 1.09
  22  0.894  0.270  0.731-  46 1.09
  23  0.110  0.734  0.267-  47 1.09
  24  0.273  0.892  0.738-  48 1.09
  25  0.734  0.108  0.268-  49 1.09
  26  0.264  0.105  0.266-  50 1.09
  27  0.727  0.892  0.738-  51 1.09
  28  0.731  0.111  0.732-  52 1.09
  29  0.269  0.897  0.262-  53 1.09
  30  0.729  0.894  0.265-  54 1.09
  31  0.268  0.109  0.734-  55 1.09
  32  0.732  0.271  0.894-  56 1.09
  33  0.271  0.732  0.104-  57 1.09
  34  0.264  0.266  0.105-  58 1.09
  35  0.728  0.730  0.898-  59 1.09
  36  0.729  0.731  0.105-  60 1.09
  37  0.266  0.268  0.898-  61 1.09
  38  0.273  0.730  0.899-  62 1.09
  39  0.735  0.269  0.108-  63 1.09
  40  0.843  0.756  0.244-  16 1.09 108 1.40  88 1.40
  41  0.153  0.245  0.757-  17 1.09  89 1.40 109 1.40
  42  0.149  0.241  0.244-  18 1.09  90 1.40 106 1.40
  43  0.841  0.754  0.758-  19 1.09 107 1.40  91 1.40
  44  0.160  0.754  0.758-  20 1.09 110 1.40  92 1.40
  45  0.851  0.243  0.245-  21 1.09  93 1.40 111 1.40
  46  0.847  0.247  0.755-  22 1.09  94 1.40 104 1.40
  47  0.156  0.758  0.242-  23 1.09 105 1.40  95 1.40
  48  0.250  0.845  0.761-  24 1.09  92 1.40  96 1.41
  49  0.759  0.154  0.245-  25 1.09  97 1.40  93 1.40
  50  0.240  0.151  0.242-  26 1.09  98 1.40  90 1.40
  51  0.751  0.844  0.760-  27 1.09  91 1.40  99 1.41
  52  0.755  0.158  0.756-  28 1.09  94 1.40 100 1.40
  53  0.246  0.849  0.239-  29 1.09  95 1.40 101 1.41
  54  0.753  0.847  0.242-  30 1.09  88 1.40 102 1.41
  55  0.244  0.155  0.758-  31 1.09  89 1.40 103 1.40
  56  0.756  0.248  0.847-  32 1.09 100 1.40 104 1.40
  57  0.247  0.757  0.150-  33 1.09 101 1.40 105 1.40
  58  0.240  0.242  0.152-  34 1.09  98 1.40 106 1.40
  59  0.751  0.753  0.851-  35 1.09  99 1.40 107 1.40
  60  0.753  0.755  0.152-  36 1.09 102 1.40 108 1.40
  61  0.243  0.245  0.850-  37 1.09 103 1.40 109 1.40
  62  0.250  0.754  0.851-  38 1.09  96 1.40 110 1.40
  63  0.759  0.245  0.155-  39 1.09  97 1.40 111 1.40
  64  0.846  0.849  0.337- 160 1.36 187 1.36  88 1.47
  65  0.153  0.153  0.663- 186 1.35 161 1.35  89 1.46
  66  0.148  0.148  0.336- 185 1.35 162 1.35  90 1.46
  67  0.844  0.846  0.666- 163 1.35 184 1.36  91 1.47
  68  0.157  0.847  0.666- 164 1.35 189 1.35  92 1.47
  69  0.852  0.149  0.337- 188 1.35 165 1.36  93 1.46
  70  0.847  0.154  0.662- 191 1.35 166 1.35  94 1.46
  71  0.153  0.851  0.335- 167 1.35 190 1.36  95 1.47
  72  0.342  0.847  0.856- 207 1.35 168 1.36  96 1.47
  73  0.664  0.154  0.154- 169 1.35 206 1.35  97 1.46
  74  0.334  0.151  0.151- 170 1.35 205 1.35  98 1.46
  75  0.659  0.847  0.855- 204 1.35 171 1.36  99 1.47
  76  0.662  0.156  0.848- 172 1.35 201 1.35 100 1.46
  77  0.339  0.850  0.146- 200 1.35 173 1.36 101 1.47
  78  0.660  0.848  0.148- 203 1.35 174 1.36 102 1.47
  79  0.336  0.153  0.852- 175 1.35 202 1.35 103 1.46
  80  0.849  0.339  0.848- 176 1.36 197 1.36 104 1.46
  81  0.155  0.663  0.153- 196 1.35 177 1.35 105 1.46
  82  0.148  0.335  0.152- 178 1.35 199 1.35 106 1.46
  83  0.844  0.662  0.850- 198 1.35 179 1.35 107 1.46
  84  0.845  0.662  0.154- 195 1.35 180 1.35 108 1.46
  85  0.150  0.337  0.850- 194 1.35 181 1.35 109 1.46
  86  0.157  0.661  0.850- 193 1.35 182 1.35 110 1.46
  87  0.852  0.336  0.153- 183 1.35 192 1.35 111 1.46
  88  0.813  0.817  0.274-  40 1.40  54 1.40  64 1.47
  89  0.184  0.185  0.727-  55 1.40  41 1.40  65 1.46
  90  0.179  0.181  0.273-  50 1.40  42 1.40  66 1.46
  91  0.811  0.814  0.728-  43 1.40  51 1.40  67 1.47
  92  0.190  0.815  0.729-  44 1.40  48 1.40  68 1.47
  93  0.820  0.183  0.275-  49 1.40  45 1.40  69 1.46
  94  0.816  0.187  0.725-  52 1.40  46 1.40  70 1.46
  95  0.186  0.819  0.271-  47 1.40  53 1.40  71 1.47
  96  0.280  0.815  0.822-  62 1.40  48 1.41  72 1.47
  97  0.728  0.185  0.185-  49 1.40  63 1.40  73 1.46
  98  0.270  0.182  0.182-  50 1.40  58 1.40  74 1.46
  99  0.721  0.814  0.821-  59 1.40  51 1.41  75 1.47
 100  0.725  0.188  0.816-  52 1.40  56 1.40  76 1.46
 101  0.276  0.818  0.179-  57 1.40  53 1.41  77 1.47
 102  0.722  0.816  0.181-  60 1.40  54 1.41  78 1.47
 103  0.273  0.185  0.820-  55 1.40  61 1.40  79 1.46
 104  0.817  0.277  0.816-  46 1.40  56 1.40  80 1.46
 105  0.187  0.727  0.182-  47 1.40  57 1.40  81 1.46
 106  0.179  0.272  0.183-  42 1.40  58 1.40  82 1.46
 107  0.811  0.724  0.819-  43 1.40  59 1.40  83 1.46
 108  0.813  0.725  0.184-  40 1.40  60 1.40  84 1.46
 109  0.182  0.275  0.818-  41 1.40  61 1.40  85 1.46
 110  0.190  0.724  0.819-  44 1.40  62 1.40  86 1.46
 111  0.820  0.274  0.185-  63 1.40  45 1.40  87 1.46
 112  0.866  0.917  0.424- 160 1.33 139 1.35   4 2.16
 113  0.136  0.082  0.578- 161 1.32 138 1.35   5 2.12
 114  0.131  0.077  0.422- 162 1.33 137 1.35   5 2.17
 115  0.865  0.916  0.580- 163 1.32 136 1.35   4 2.11
 116  0.136  0.916  0.580- 164 1.32 141 1.35   5 2.12
 117  0.870  0.077  0.422- 165 1.33 140 1.35   4 2.18
 118  0.865  0.082  0.578- 166 1.32 143 1.35   4 2.12
 119  0.134  0.918  0.423- 167 1.33 142 1.35   5 2.15
 120  0.429  0.868  0.925- 168 1.33 159 1.35  15 1.98
 121  0.576  0.136  0.086- 169 1.32 158 1.35   6 2.10
 122  0.422  0.132  0.082- 170 1.32 157 1.35   6 2.14
 123  0.574  0.868  0.926- 171 1.32 156 1.35  15 1.97
 124  0.577  0.136  0.919- 172 1.32 153 1.35   6 2.10
 125  0.428  0.869  0.078- 173 1.33 152 1.35  15 1.99
 126  0.573  0.868  0.078- 174 1.32 155 1.35  15 1.97
 127  0.423  0.133  0.921- 175 1.32 154 1.35   6 2.13
 128  0.918  0.425  0.867- 176 1.33 149 1.35   7 2.16
 129  0.086  0.577  0.137- 177 1.32 148 1.35   8 2.12
 130  0.081  0.423  0.135- 178 1.33 151 1.35   8 2.17
 131  0.916  0.578  0.868- 179 1.32 150 1.35   7 2.12
 132  0.916  0.578  0.136- 180 1.32 147 1.35   8 2.12
 133  0.081  0.423  0.869- 181 1.33 146 1.35   7 2.17
 134  0.086  0.577  0.867- 182 1.32 145 1.35   7 2.12
 135  0.920  0.424  0.136- 183 1.33 144 1.35   8 2.16
 136  0.916  0.866  0.581- 184 1.32 115 1.35   9 2.13
 137  0.080  0.127  0.423- 185 1.32 114 1.35  10 2.13
 138  0.084  0.131  0.577- 186 1.32 113 1.35  10 2.09
 139  0.917  0.867  0.423- 187 1.33 112 1.35   9 2.18
 140  0.920  0.127  0.424- 188 1.32 117 1.35  10 2.12
 141  0.086  0.865  0.579- 189 1.32 116 1.35   9 2.14
 142  0.082  0.869  0.421- 190 1.33 119 1.35   9 2.20
 143  0.918  0.130  0.578- 191 1.32 118 1.35  10 2.09
 144  0.871  0.421  0.083- 192 1.33 135 1.35  11 2.17
 145  0.136  0.576  0.919- 193 1.32 134 1.35  12 2.11
 146  0.132  0.423  0.920- 194 1.33 133 1.35  12 2.15
 147  0.865  0.575  0.086- 195 1.32 132 1.35  11 2.11
 148  0.136  0.575  0.086- 196 1.32 129 1.35  12 2.12
 149  0.869  0.424  0.919- 197 1.33 128 1.35  11 2.15
 150  0.866  0.577  0.919- 198 1.32 131 1.35  11 2.11
 151  0.131  0.422  0.083- 199 1.33 130 1.35  12 2.16
 152  0.424  0.921  0.126- 200 1.33 125 1.35  13 2.14
 153  0.577  0.086  0.868- 201 1.32 124 1.35  14 2.12
 154  0.421  0.082  0.871- 202 1.33 127 1.35  14 2.17
 155  0.575  0.919  0.128- 203 1.32 126 1.35  13 2.11
 156  0.576  0.919  0.876- 204 1.32 123 1.35  14 2.11
 157  0.421  0.082  0.133- 205 1.33 122 1.35  13 2.16
 158  0.577  0.086  0.136- 206 1.32 121 1.35  13 2.12
 159  0.425  0.920  0.877- 207 1.33 120 1.35  14 2.15
 160  0.821  0.906  0.371- 112 1.33  64 1.36
 161  0.180  0.094  0.632- 113 1.32  65 1.35
 162  0.174  0.089  0.367- 114 1.33  66 1.35
 163  0.820  0.905  0.633- 115 1.32  67 1.35
 164  0.181  0.905  0.633- 116 1.32  68 1.35
 165  0.827  0.089  0.367- 117 1.33  69 1.36
 166  0.820  0.096  0.631- 118 1.32  70 1.35
 167  0.179  0.908  0.369- 119 1.33  71 1.35
 168  0.378  0.822  0.913- 120 1.33  72 1.36
 169  0.630  0.180  0.096- 121 1.32  73 1.35
 170  0.367  0.176  0.092- 122 1.32  74 1.35
 171  0.625  0.822  0.914- 123 1.32  75 1.36
 172  0.630  0.180  0.908- 124 1.32  76 1.35
 173  0.375  0.824  0.089- 125 1.33  77 1.36
 174  0.626  0.823  0.089- 126 1.32  78 1.36
 175  0.370  0.178  0.910- 127 1.32  79 1.35
 176  0.907  0.373  0.823- 128 1.33  80 1.36
 177  0.096  0.632  0.179- 129 1.32  81 1.35
 178  0.091  0.369  0.179- 130 1.33  82 1.35
 179  0.904  0.631  0.824- 131 1.32  83 1.35
 180  0.905  0.632  0.179- 132 1.32  84 1.35
 181  0.091  0.370  0.825- 133 1.33  85 1.35
 182  0.098  0.630  0.824- 134 1.32  86 1.35
 183  0.909  0.371  0.180- 135 1.33  87 1.35
 184  0.903  0.822  0.633- 136 1.32  67 1.36
 185  0.090  0.171  0.370- 137 1.32  66 1.35
 186  0.094  0.176  0.630- 138 1.32  65 1.35
 187  0.906  0.824  0.369- 139 1.33  64 1.36
 188  0.910  0.173  0.372- 140 1.32  69 1.35
 189  0.098  0.821  0.633- 141 1.32  68 1.35
 190  0.093  0.827  0.366- 142 1.33  71 1.36
 191  0.907  0.176  0.630- 143 1.32  70 1.35
 192  0.829  0.367  0.092- 144 1.33  87 1.35
 193  0.181  0.628  0.909- 145 1.32  86 1.35
 194  0.175  0.369  0.910- 146 1.33  85 1.35
 195  0.820  0.627  0.096- 147 1.32  84 1.35
 196  0.181  0.629  0.095- 148 1.32  81 1.35
 197  0.825  0.371  0.908- 149 1.33  80 1.36
 198  0.820  0.628  0.909- 150 1.32  83 1.35
 199  0.173  0.367  0.093- 151 1.33  82 1.35
 200  0.369  0.910  0.169- 152 1.33  77 1.35
 201  0.630  0.098  0.823- 153 1.32  76 1.35
 202  0.367  0.093  0.827- 154 1.33  79 1.35
 203  0.629  0.907  0.172- 155 1.32  78 1.35
 204  0.629  0.906  0.832- 156 1.32  75 1.35
 205  0.366  0.093  0.176- 157 1.33  74 1.35
 206  0.632  0.096  0.179- 158 1.32  73 1.35
 207  0.371  0.909  0.834- 159 1.33  72 1.35
 208  0.000  0.997  0.504-   9 2.55   5 2.56  10 2.57   4 2.58
 209  0.501  0.005  0.002-  13 2.47  14 2.48   6 2.54  15 2.65
 210  0.001  0.502  0.002-  12 2.55   8 2.56  11 2.57   7 2.58
 

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=  17998
   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  12.38, 12.53, 12.41 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.76, 25.06, 24.82 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   140 NGY =  142 NGZ =  139
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Fe  H  C  N Cl                    

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  34.95 35.52 34.87*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=  -0.808E-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 55.85  1.00 12.01 14.00 35.45
  Ionic Valenz
   ZVAL   =   7.00  2.00  8.00  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 =     864.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.46E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.07       216.45
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.825635  1.560225  9.274737  0.681674
  Thomas-Fermi vector in A             =   1.937528
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          108
 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 :     6735.55
      direct lattice vectors                 reciprocal lattice vectors
    18.798923433 -0.008531740 -0.006715663     0.053194553  0.000023756  0.000019102
    -0.008528366 19.105128249 -0.010038512     0.000023765  0.052341993  0.000028189
    -0.006729787 -0.010097064 18.753854013     0.000019061  0.000028026  0.053322395

  length of vectors
    18.798926568 19.105132789 18.753857939     0.053194562  0.052342006  0.053322406


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6735.41
      direct lattice vectors                 reciprocal lattice vectors
    18.798936998 -0.008468569 -0.006584459     0.053194514  0.000023574  0.000018733
    -0.008463762 19.106168748 -0.010019147     0.000023588  0.052339142  0.000028140
    -0.006599442 -0.010079321 18.752419564     0.000018691  0.000027972  0.053326474

  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) 
   0.99128879  0.98625044  0.30270470
   0.30222050  0.99532699  0.99336301
   0.99129866  0.30426515  0.99185031
   0.86322669  0.99786460  0.50451681
   0.13680131  0.99789293  0.50385917
   0.50205457  0.13747229  0.00200510
   0.00038361  0.50463537  0.86472623
   0.00050220  0.50395722  0.13882983
   0.00016430  0.86343732  0.50481266
   0.00034738  0.13127832  0.50364979
   0.86406995  0.50193085  0.00191943
   0.13650532  0.50127148  0.00200801
   0.50243649  0.00261116  0.13381065
   0.50299432  0.00253798  0.86952855
   0.50159954  0.86621158  0.00183312
   0.88998505  0.73259920  0.26895436
   0.10586107  0.26834021  0.73212249
   0.10192812  0.26474310  0.26831776
   0.88801850  0.73080967  0.73356065
   0.11260363  0.73111972  0.73406850
   0.89900921  0.26530721  0.26896068
   0.89412385  0.26974650  0.73084559
   0.10950955  0.73429083  0.26697247
   0.27321147  0.89239569  0.73806037
   0.73431888  0.10772507  0.26836714
   0.26404628  0.10501366  0.26599355
   0.72732986  0.89175685  0.73775900
   0.73094246  0.11098687  0.73232893
   0.26924664  0.89670358  0.26195902
   0.72926488  0.89388357  0.26453645
   0.26790545  0.10885304  0.73435363
   0.73212482  0.27138485  0.89414264
   0.27081937  0.73221202  0.10367488
   0.26403181  0.26638817  0.10530545
   0.72813366  0.73007824  0.89841598
   0.72926770  0.73110051  0.10474584
   0.26578176  0.26815274  0.89762047
   0.27301136  0.73028661  0.89860636
   0.73458754  0.26907227  0.10799124
   0.84316646  0.75604265  0.24446981
   0.15270506  0.24505062  0.75673951
   0.14875759  0.24133486  0.24378096
   0.84091772  0.75392564  0.75778115
   0.15963545  0.75444545  0.75838369
   0.85137008  0.24265965  0.24512759
   0.84667991  0.24700569  0.75482948
   0.15612602  0.75801775  0.24235859
   0.24977719  0.84529522  0.76088098
   0.75860927  0.15407930  0.24492212
   0.23997914  0.15141522  0.24245104
   0.75056785  0.84442940  0.76020451
   0.75470288  0.15779100  0.75550308
   0.24580900  0.84944649  0.23931729
   0.75278144  0.84670926  0.24194361
   0.24391391  0.15526228  0.75800659
   0.75553161  0.24793073  0.84668146
   0.24695034  0.75678369  0.15034084
   0.23997052  0.24225552  0.15206638
   0.75095768  0.75346672  0.85065596
   0.75256344  0.75499587  0.15210360
   0.24256984  0.24479948  0.84994749
   0.24978287  0.75407576  0.85122626
   0.75874708  0.24491527  0.15469026
   0.84578545  0.84852007  0.33700702
   0.15307134  0.15256610  0.66340798
   0.14823579  0.14793081  0.33614176
   0.84372985  0.84642441  0.66554902
   0.15706059  0.84663216  0.66560655
   0.85178262  0.14893067  0.33714835
   0.84706098  0.15362886  0.66249168
   0.15298471  0.85079179  0.33464250
   0.34201031  0.84741710  0.85586063
   0.66384055  0.15438319  0.15410429
   0.33374924  0.15065266  0.15058235
   0.65881570  0.84654610  0.85539487
   0.66205838  0.15610182  0.84842736
   0.33938481  0.84996110  0.14557602
   0.65978378  0.84767258  0.14776343
   0.33576579  0.15264730  0.85177015
   0.84887659  0.33949821  0.84798258
   0.15530188  0.66295644  0.15266327
   0.14805943  0.33524458  0.15209765
   0.84428365  0.66151355  0.84996006
   0.84512681  0.66211526  0.15364162
   0.15009428  0.33722560  0.85024372
   0.15706458  0.66133213  0.85001545
   0.85224555  0.33636678  0.15321493
   0.81318316  0.81681847  0.27361898
   0.18366437  0.18518495  0.72670594
   0.17921773  0.18092943  0.27322161
   0.81076899  0.81441965  0.72837744
   0.18962180  0.81506530  0.72893891
   0.82031824  0.18264321  0.27485203
   0.81562466  0.18707952  0.72487370
   0.18557481  0.81929362  0.27115331
   0.27976044  0.81486949  0.82214479
   0.72784476  0.18517562  0.18490656
   0.27025820  0.18201509  0.18190188
   0.72069362  0.81398936  0.82144684
   0.72474058  0.18811874  0.81635019
   0.27646727  0.81819404  0.17875444
   0.72243055  0.81577903  0.18105945
   0.27321417  0.18495354  0.81957948
   0.81650974  0.27735933  0.81580443
   0.18676955  0.72671244  0.18220420
   0.17921551  0.27200274  0.18311059
   0.81114716  0.72354578  0.81879149
   0.81289570  0.72513927  0.18385043
   0.18222228  0.27484194  0.81839781
   0.18960402  0.72395164  0.81928563
   0.82046024  0.27372153  0.18488257
   0.86599552  0.91681633  0.42441330
   0.13558190  0.08178491  0.57830809
   0.13102642  0.07742798  0.42175394
   0.86547404  0.91616909  0.58037555
   0.13596912  0.91582020  0.57982612
   0.87001593  0.07710955  0.42159372
   0.86518009  0.08221446  0.57806653
   0.13382844  0.91776545  0.42310928
   0.42918847  0.86780700  0.92500687
   0.57632027  0.13610074  0.08587662
   0.42151398  0.13238148  0.08235568
   0.57369178  0.86787034  0.92594606
   0.57689608  0.13572100  0.91895863
   0.42782110  0.86871022  0.07778141
   0.57346015  0.86781714  0.07829294
   0.42261189  0.13328424  0.92100112
   0.91848530  0.42521891  0.86743252
   0.08550736  0.57730917  0.13659068
   0.08108441  0.42307117  0.13515526
   0.91644972  0.57829090  0.86844138
   0.91620857  0.57774980  0.13645506
   0.08083947  0.42312098  0.86918181
   0.08605077  0.57692582  0.86748595
   0.91955021  0.42401118  0.13582957
   0.91566889  0.86575283  0.58055856
   0.08004534  0.12685245  0.42328327
   0.08400689  0.13067046  0.57737695
   0.91697227  0.86709706  0.42348199
   0.92028008  0.12731752  0.42404735
   0.08622970  0.86484647  0.57943104
   0.08209119  0.86879065  0.42130236
   0.91753046  0.13038659  0.57799714
   0.87113155  0.42146910  0.08281679
   0.13631210  0.57590195  0.91882818
   0.13153858  0.42279924  0.92008459
   0.86464497  0.57510769  0.08647451
   0.13645456  0.57542042  0.08600794
   0.86856894  0.42408804  0.91906230
   0.86580695  0.57664904  0.91927575
   0.13056933  0.42159039  0.08318258
   0.42429513  0.92115403  0.12613844
   0.57706179  0.08602392  0.86789424
   0.42095059  0.08230244  0.87127549
   0.57545503  0.91891062  0.12824613
   0.57559609  0.91883831  0.87601128
   0.42084777  0.08232408  0.13293494
   0.57733746  0.08570415  0.13612158
   0.42521487  0.92039339  0.87695379
   0.82113793  0.90641775  0.37069245
   0.17952244  0.09441547  0.63189995
   0.17428301  0.08934630  0.36725081
   0.81997522  0.90512703  0.63303585
   0.18077565  0.90546258  0.63327814
   0.82660567  0.08934139  0.36712583
   0.82037882  0.09567628  0.63063790
   0.17854960  0.90770720  0.36937103
   0.37760576  0.82175424  0.91324987
   0.62998754  0.17967298  0.09608269
   0.36731633  0.17558997  0.09215712
   0.62523165  0.82222541  0.91437763
   0.62964901  0.18014854  0.90785877
   0.37503614  0.82374109  0.08851814
   0.62570497  0.82280667  0.08924270
   0.36971729  0.17773532  0.91003694
   0.90740958  0.37254732  0.82253005
   0.09625943  0.63171868  0.17891225
   0.09081910  0.36931482  0.17878218
   0.90406629  0.63099802  0.82446204
   0.90505757  0.63185118  0.17908313
   0.09120514  0.36971053  0.82502123
   0.09797777  0.62996772  0.82383239
   0.90895829  0.37115268  0.18035806
   0.90312038  0.82157376  0.63339659
   0.08954937  0.17144480  0.37010765
   0.09385258  0.17554074  0.63011803
   0.90558098  0.82401597  0.36899438
   0.91014845  0.17269840  0.37170706
   0.09840077  0.82101503  0.63263363
   0.09282594  0.82650528  0.36603869
   0.90731808  0.17562988  0.63034699
   0.82864587  0.36671901  0.09237722
   0.18129190  0.62828264  0.90894941
   0.17527961  0.36941161  0.90950761
   0.81962191  0.62738758  0.09619788
   0.18069266  0.62855014  0.09504714
   0.82464437  0.37071796  0.90818333
   0.82010451  0.62822722  0.90878091
   0.17290173  0.36687253  0.09251115
   0.36900691  0.91044639  0.16865437
   0.62999972  0.09772053  0.82309600
   0.36661779  0.09317218  0.82744933
   0.62920140  0.90714437  0.17200398
   0.62857229  0.90636797  0.83160650
   0.36606678  0.09254008  0.17618062
   0.63180296  0.09609825  0.17949057
   0.37059705  0.90867158  0.83360463
   0.00045089  0.99682475  0.50366541
   0.50099896  0.00466852  0.00191770
   0.00067817  0.50203080  0.00210933
 
 position of ions in cartesian coordinates  (Angst):
  18.62471383 18.83092734  5.66032216
   5.66624638 19.00324129 18.61736374
  18.62607784  5.79455246 18.59130435
  16.21582706 19.05187223  9.44582045
   2.55981617 19.05861785  9.43836533
   9.43689944  2.62212205  0.03285174
  -0.00291172  9.63238900 16.21188112
   0.00420869  9.62676136  2.59853208
  -0.00767227 16.49098226  9.45851417
   0.00202133  2.50300084  9.44405446
  16.23929133  9.58206178  0.02515525
   2.56186446  9.57567099  0.03170928
   9.44434239  0.04424879  2.50606497
   9.44987830  0.03541729 16.30360809
   9.42213155 16.54478530  0.02231408
  16.72270302 13.98609295  5.03059980
   1.98285853  5.11837861 13.72671369
   1.91207529  5.05437205  5.02865001
  16.68262244 13.94722936 13.74378946
   2.10565161 13.95976336 13.75851793
  16.89633265  5.05834236  5.03534863
  16.80134694  5.13853370 13.69745895
   2.05060268 14.02509063  4.99865605
   5.12350390 17.03955092 13.83068338
  13.80167956  2.04912650  5.02690537
   4.96110018  2.00136082  4.98557677
  13.66044822 17.02347441 13.82198816
  13.73505637  2.10678778 13.72796692
   5.05213663 17.12669480  4.90193146
  13.69999093 17.06886737  4.94720715
   5.03046358  2.06995068 13.76906883
  13.75482650  5.16956792 16.76097958
   5.08417037 13.98564720  1.93513447
   4.96053325  5.08606428  1.97043566
  13.67585637 13.93295477 16.83654329
  13.70250758 13.96048947  1.95215143
   4.98808326  5.11176151 16.82936655
   5.12004405 13.94081671 16.84316796
  13.80643350  5.13330258  2.01761770
  15.84252872 14.43462968  4.57149910
   2.86350813  4.67277984 14.18829676
   2.79278384  4.60700274  4.56841081
  15.79681835 14.38902010 14.19810149
   2.98943673 14.40475759 14.21397151
  16.00112182  4.62630497  4.58893350
  15.90948445  4.70423011 14.14779637
   2.92690535 14.47824712  4.53649973
   4.68321267 16.13965985 14.25928783
  14.25807530  2.93475945  4.58659248
   4.50842660  2.88831178  4.54375989
  14.09754984 16.11885244 14.24324707
  14.18117161  3.00055008 14.16194216
   4.61208961 16.22427053  4.47794366
  14.14263144 16.16762348  4.52381994
   4.57889350  2.95657116 14.21234828
  14.19536839  4.72175332 15.87097781
   4.63493470 14.45482453  2.81021477
   4.50809809  4.62474003  2.84778716
  14.10504528 14.38008220 15.94047080
  14.13992005 14.41633650  2.83989564
   4.55224408  4.66627400 15.93570463
   4.68348945 14.39598810 15.95452585
  14.26049850  4.67110238  2.89348449
  15.89035144 16.20046594  6.30598260
   2.87181073  2.90679052 12.43889682
   2.78314958  2.82157828  6.30147298
  15.84951522 16.15712830 12.46744620
   2.94087030 16.16695525 12.47313440
  16.00905718  2.83466822  6.31561552
  15.91806591  2.92118294 12.41704141
   2.86643983 16.24980210  6.26626852
   6.41643882 16.17845278 16.03988164
  12.47713397  2.94229093  2.88404146
   6.27182827  2.87387044  2.82024571
  12.37204955 16.15911396 16.02902811
  12.43894386  2.96813023 15.90526958
   6.37184050 16.23425040  2.71929987
  12.39500107 16.18777235  2.75819360
   6.30500125  2.90488126 15.97018578
  15.94936396  6.47035224 15.89383264
   2.91282690 12.66300130  2.85532671
   2.77947523  6.40209178  2.84805751
  15.86026210 12.62251596 15.92771636
  15.88079351 12.64103527  2.86905028
   2.81301299  6.43287273 15.94095343
   2.94128449 12.62491238 15.93337200
  16.01739914  6.41751225  2.86427049
  15.27816046 15.59572096  5.11774976
   3.44622248  3.52907762 13.62544471
   3.36571859  3.45239227  5.12093828
  15.22973669 15.54532004 13.64626385
   3.55282893 15.56294922 13.66095834
  15.41769246  3.47964798  5.14719235
  15.32639177  3.55990041 13.58682013
   3.47979452 15.64838854  5.07569893
   5.24671273 15.55749797 15.40832461
  13.67987435  3.52972727  3.46096383
   5.07778676  3.47327920  3.40771917
  13.53579397 15.53692816 15.39228287
  13.61724441  3.57960660 15.30295680
   5.18910618 15.62753846  3.34226464
  13.57274083 15.57757114  3.38252167
   5.12903928  3.52295471 15.36658237
  15.34164838  5.28378208 15.29120951
   3.50364252 13.88050117  3.40848163
   3.36550652  5.19326924  3.43009526
  15.23701246 13.80824702 15.34278528
  15.27414245 13.84508705  3.43516561
   3.41773104  5.24107250 15.34413037
   3.55266373 13.82129897 15.35622247
  15.42019054  5.22061824  3.45900297
  16.26910841 17.50421980  7.94436584
   2.54420438  1.55551522 10.84377398
   2.45965704  1.47389512  7.90785457
  16.25826102 17.49028385 10.86926907
   2.54436047 17.48984770 10.86386777
  16.35186803  1.46150824  7.89989030
  16.25986285  1.55749961 10.83433981
   2.50515618 17.52861274  7.92481798
   8.05465520 16.56656246 17.33585006
  10.83246193  2.59443794  1.60528091
   7.92232578  2.52473731  1.54032680
  10.77115486 16.56653025 17.35249234
  10.83768342  2.57876631 17.22877933
   8.03464390 16.59238479  1.44710756
  10.77250549 16.57407458  1.45573166
   7.93731375  2.53350740 17.26814450
  17.25707083  8.10726694 16.25726609
   1.60160357 11.02745698  2.55523207
   1.51978192  8.08077245  2.52989042
  17.21749184 11.03173424 16.27466304
  17.21788911 11.02878945  2.54710566
   1.51023703  8.07431463 16.29571839
   1.60690360 11.01274847 16.26233552
  17.28202379  8.09157111  2.53689601
  17.20229878 16.52664475 10.87287033
   1.50083581  2.41857550  7.93638176
   1.57423908  2.48992934 10.82616718
  17.22784664 16.55390132  7.92705690
  17.29633517  2.42028429  7.94506364
   1.60975031 16.51641653 10.85730435
   1.53298139 16.59340249  7.89177037
  17.24358313  2.47738839 10.83220333
  16.37218361  8.04395282  1.54305286
   2.55142570 10.99224018 17.22487300
   2.46298596  8.06722139 17.25000437
  16.24890783 10.97925603  1.61015038
   2.55971266 10.99144825  1.60628761
  16.31835917  8.08556606 17.22586999
  16.26513414 11.00028506 17.22836008
   2.45040751  8.05258454  1.55488502
   7.96758687 17.59387226  2.35348542
  10.84156595  1.62981143 16.27162300
   7.90685244  1.56000983 16.33612015
  10.80923510 17.54970074  2.39202016
  10.80685532 17.54076768 16.41549832
   7.90988823  1.56787920  2.48938975
  10.85167573  1.63108860  2.54806673
   7.97983068 17.57175120 16.43416841
  15.42628407 17.30647879  6.93729857
   3.36977076  1.79590775 11.84840597
   3.27309950  1.70177736  6.88530076
  15.40267199 17.27918030 11.85726910
   3.38640374 17.29104212 11.86610221
  15.53606400  1.69611938  6.87857622
  15.41717863  1.81454067 11.82042128
   3.34631317 17.33660954  6.91681933
   7.08542750 15.68727733 17.11616972
  11.84090857  3.42633022  1.79588626
   6.90303388  3.35060458  1.72407178
  11.74051603 15.69415502 17.13565190
  11.82907755  3.42722231 17.01981385
   7.04265487 15.73358576  1.64926844
  11.75496210 15.71358759  1.66118282
   6.94264685  3.38331303 17.06243277
  17.04961053  7.10151732 15.41577488
   1.80298205 12.06643873  3.34830620
   1.70294840  7.05322698  3.34853756
  16.98454320 12.03926027 15.44943506
  17.00751406 12.06206784  3.34607791
   1.70585311  7.05425868 15.46800380
   1.83095981 12.02645990 15.44305041
  17.08305824  7.08134345  3.37257869
  16.96642155 15.68217139 11.86431480
   1.67947890  3.27097397  6.93862234
   1.75858980  3.34656533 11.81474905
  17.01443682 15.73147881  6.90571333
  17.10583677  3.28790680  6.96309404
   1.83856905 15.67837021 11.85541612
   1.73551573 15.78600157  6.85571587
  17.05086317  3.34132581 11.81357913
  15.57390112  6.99821109  1.72318270
   3.39661720 11.99269601 17.03878001
   3.28579671  7.04697746 17.05188740
  15.40201154 11.97835613  1.79227865
   3.39082735 12.00602975  1.77497696
  15.49315282  7.06640846 17.02267804
  15.40560831 11.98618872 17.03133054
   3.24661490  7.00673755  1.73009651
   6.92803300 17.38934386  3.15130180
  11.83694386  1.85327747 15.43101041
   6.88565661  1.76858385 15.51446661
  11.81941499 17.32400453  3.21240558
  11.80315592 17.30251671 15.58250698
   6.87968648  1.76308800  3.30067825
  11.87518788  1.82876670  3.36093222
   6.95346610 17.34870830 15.62168896
  -0.00341459 19.03937524  9.43565792
   9.41818832  0.08489886  0.03255284
   0.00845324  9.59133578  0.03451396
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   90684

 maximum and minimum number of plane-waves per node :      9075     9059

 maximum number of plane-waves:     90684
 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   183332. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39617. kBytes
   fftplans  :      14052. kBytes
   grid      :      51853. kBytes
   one-center:        326. kBytes
   wavefun   :      47484. kBytes
 
     INWAV:  cpu time    5.2497: real time    5.2629
 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          813 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0144: real time    0.0144


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


    POTLOK:  cpu time    0.6926: real time    0.6936
    SETDIJ:  cpu time    0.0396: real time    0.0419
    TRIAL :  cpu time    9.2679: real time    9.2723
    CORREC:  cpu time    3.2303: real time    3.2325
    CHARGE:  cpu time    0.8511: real time    0.8514
    --------------------------------------------
      LOOP:  cpu time   14.0973: real time   14.1079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1568521E+04  (-0.1622294E-03)
 number of electron     864.0000021 magnetization       1.9999996
 augmentation part       41.3610975 magnetization       1.4161170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       533.74290653
  Ewald energy   TEWEN  =     50260.62875856
  -Hartree energ DENC   =    -85627.71490462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2620.27897071
  PAW double counting   =     83428.91206874   -83312.70278173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10136.55092894
  atomic energy  EATOM  =     40664.88523148
  ---------------------------------------------------
  free energy    TOTEN  =     -1568.52067926 eV

  energy without entropy =    -1568.52067926  energy(sigma->0) =    -1568.52067926


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




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


    POTLOK:  cpu time    0.6902: real time    0.6905
    SETDIJ:  cpu time    0.0395: real time    0.0395
    TRIAL :  cpu time    9.2119: real time    9.2182
    CORREC:  cpu time    3.2141: real time    3.2156
    CHARGE:  cpu time    0.8580: real time    0.8582
    --------------------------------------------
      LOOP:  cpu time   14.0141: real time   14.0227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1621812E-03  (-0.1075437E-05)
 number of electron     864.0000021 magnetization       1.9999996
 augmentation part       41.3608847 magnetization       1.4160756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       533.74290653
  Ewald energy   TEWEN  =     50260.62875856
  -Hartree energ DENC   =    -85627.72811147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2620.27955472
  PAW double counting   =     83428.71778961   -83312.51300488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10136.53396599
  atomic energy  EATOM  =     40664.88523148
  ---------------------------------------------------
  free energy    TOTEN  =     -1568.52084144 eV

  energy without entropy =    -1568.52084144  energy(sigma->0) =    -1568.52084144


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




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.6840: real time    0.6843
    SETDIJ:  cpu time    0.0388: real time    0.0388
    TRIAL :  cpu time    9.2472: real time    9.2497
    CORREC:  cpu time    3.2257: real time    3.2268
    CHARGE:  cpu time    0.8623: real time    0.8625
    --------------------------------------------
      LOOP:  cpu time   14.0585: real time   14.0625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055079E-05  (-0.9063458E-07)
 number of electron     864.0000021 magnetization       1.9999996
 augmentation part       41.3608939 magnetization       1.4160780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       533.74290653
  Ewald energy   TEWEN  =     50260.62875856
  -Hartree energ DENC   =    -85627.71276582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2620.27918030
  PAW double counting   =     83428.68133726   -83312.47262953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10136.55286129
  atomic energy  EATOM  =     40664.88523148
  ---------------------------------------------------
  free energy    TOTEN  =     -1568.52084250 eV

  energy without entropy =    -1568.52084250  energy(sigma->0) =    -1568.52084250


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.6876: real time    0.6877
    SETDIJ:  cpu time    0.0388: real time    0.0388
    TRIAL :  cpu time    9.2004: real time    9.2031
    CORREC:  cpu time    3.2280: real time    3.2288
    CHARGE:  cpu time    0.8642: real time    0.8644
    --------------------------------------------
      LOOP:  cpu time   14.0195: real time   14.0234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8980714E-07  (-0.4615853E-07)
 number of electron     864.0000021 magnetization       1.9999996
 augmentation part       41.3608901 magnetization       1.4160759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       533.74290653
  Ewald energy   TEWEN  =     50260.62875856
  -Hartree energ DENC   =    -85627.71905690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2620.27910557
  PAW double counting   =     83428.68281082   -83312.47432200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10136.54627665
  atomic energy  EATOM  =     40664.88523148
  ---------------------------------------------------
  free energy    TOTEN  =     -1568.52084259 eV

  energy without entropy =    -1568.52084259  energy(sigma->0) =    -1568.52084259


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


  average scaling for gradient   0.9568


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0103  0.5201  0.6991  0.7089  0.9406
  (the norm of the test charge is              1.0000)
       1 -55.7162       2 -55.7068       3 -55.7072       4 -43.9465       5 -43.9926
       6 -43.7514       7 -43.9353       8 -43.9844       9 -44.0674      10 -43.7767
      11 -43.8779      12 -43.9220      13 -43.8685      14 -43.8275      15 -52.0288
      16 -39.9116      17 -40.0842      18 -40.2992      19 -39.5709      20 -39.7821
      21 -40.1778      22 -39.9186      23 -40.0755      24 -39.9261      25 -40.0566
      26 -40.2784      27 -39.5994      28 -39.7697      29 -40.1958      30 -39.9349
      31 -40.0562      32 -39.9020      33 -40.0929      34 -40.2895      35 -39.6023
      36 -39.8166      37 -40.1639      38 -39.9223      39 -40.0712      40 -56.8430
      41 -57.0470      42 -57.2536      43 -56.5151      44 -56.7778      45 -57.0954
      46 -56.8366      47 -57.0494      48 -56.8643      49 -57.0091      50 -57.2174
      51 -56.5512      52 -56.7449      53 -57.1323      54 -56.8779      55 -57.0090
      56 -56.8245      57 -57.0706      58 -57.2441      59 -56.5413      60 -56.8125
      61 -57.0834      62 -56.8535      63 -57.0368      64 -58.4085      65 -58.1521
      66 -58.5073      67 -57.8784      68 -58.0443      69 -58.4452      70 -58.0164
      71 -58.4917      72 -58.4447      73 -58.1261      74 -58.4934      75 -57.9762
      76 -57.9888      77 -58.5314      78 -58.1193      79 -58.4241      80 -58.3725
      81 -58.1558      82 -58.5168      83 -57.8531      84 -58.0234      85 -58.4560
      86 -58.0155      87 -58.4594      88 -57.3172      89 -57.3973      90 -57.6459
      91 -56.9376      92 -57.2149      93 -57.4759      94 -57.1711      95 -57.5312
      96 -57.3180      97 -57.3891      98 -57.6409      99 -56.9600     100 -57.1617
     101 -57.5423     102 -57.2415     103 -57.4682     104 -57.2808     105 -57.4294
     106 -57.6671     107 -56.9208     108 -57.2074     109 -57.4968     110 -57.1958
     111 -57.4978     112 -73.3135     113 -73.1041     114 -73.3931     115 -72.8628
     116 -72.9927     117 -73.3549     118 -72.9984     119 -73.3653     120 -73.7767
     121 -73.0476     122 -73.3504     123 -73.4115     124 -72.9439     125 -73.8156
     126 -73.4961     127 -73.3088     128 -73.2922     129 -73.0893     130 -73.3780
     131 -72.8558     132 -72.9897     133 -73.3415     134 -72.9788     135 -73.3470
     136 -72.8777     137 -73.3748     138 -73.0829     139 -73.3264     140 -73.3398
     141 -73.0034     142 -73.3747     143 -72.9811     144 -73.3482     145 -72.9722
     146 -73.3478     147 -72.9757     148 -73.0786     149 -73.2963     150 -72.8453
     151 -73.3817     152 -73.3779     153 -72.9579     154 -73.3211     155 -73.0488
     156 -72.9490     157 -73.3653     158 -73.0652     159 -73.3248     160 -72.2171
     161 -71.9809     162 -72.3105     163 -71.7213     164 -71.8761     165 -72.2585
     166 -71.8504     167 -72.2856     168 -72.2491     169 -71.9573     170 -72.2990
     171 -71.8275     172 -71.8392     173 -72.3178     174 -71.9403     175 -72.2408
     176 -72.1880     177 -71.9762     178 -72.3055     179 -71.7011     180 -71.8610
     181 -72.2578     182 -71.8419     183 -72.2576     184 -71.7148     185 -72.3119
     186 -71.9857     187 -72.2155     188 -72.2606     189 -71.8573     190 -72.2834
     191 -71.8682     192 -72.2679     193 -71.8511     194 -72.2618     195 -71.8468
     196 -71.9728     197 -72.1930     198 -71.6999     199 -72.3126     200 -72.3156
     201 -71.8252     202 -72.2401     203 -71.9348     204 -71.8038     205 -72.2971
     206 -71.9563     207 -72.2426     208 -99.1310     209 -98.9654     210 -99.1029
 
 
 
 E-fermi :  -2.6585     XC(G=0):  -3.8239     alpha+bet : -2.8719


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.8788      1.00000
      2     -29.8750      1.00000
      3     -29.8735      1.00000
      4     -29.8703      1.00000
      5     -29.8700      1.00000
      6     -29.8674      1.00000
      7     -29.8666      1.00000
      8     -29.8634      1.00000
      9     -29.8615      1.00000
     10     -26.5203      1.00000
     11     -26.5068      1.00000
     12     -26.4764      1.00000
     13     -26.4719      1.00000
     14     -26.4525      1.00000
     15     -26.4521      1.00000
     16     -26.4238      1.00000
     17     -26.4219      1.00000
     18     -26.4205      1.00000
     19     -26.4183      1.00000
     20     -26.3561      1.00000
     21     -26.3549      1.00000
     22     -26.1960      1.00000
     23     -26.1764      1.00000
     24     -26.1570      1.00000
     25     -26.1568      1.00000
     26     -26.0776      1.00000
     27     -26.0693      1.00000
     28     -26.0427      1.00000
     29     -26.0396      1.00000
     30     -26.0355      1.00000
     31     -26.0322      1.00000
     32     -25.9010      1.00000
     33     -25.8960      1.00000
     34     -21.5372      1.00000
     35     -21.4902      1.00000
     36     -21.4679      1.00000
     37     -21.4617      1.00000
     38     -21.4441      1.00000
     39     -21.4183      1.00000
     40     -21.4037      1.00000
     41     -21.4034      1.00000
     42     -21.3996      1.00000
     43     -21.3876      1.00000
     44     -21.3316      1.00000
     45     -21.3252      1.00000
     46     -21.2144      1.00000
     47     -21.1953      1.00000
     48     -21.1687      1.00000
     49     -21.1609      1.00000
     50     -21.0870      1.00000
     51     -21.0686      1.00000
     52     -21.0468      1.00000
     53     -21.0384      1.00000
     54     -21.0368      1.00000
     55     -21.0353      1.00000
     56     -20.8959      1.00000
     57     -20.8938      1.00000
     58     -20.4756      1.00000
     59     -20.3186      1.00000
     60     -20.3118      1.00000
     61     -20.3089      1.00000
     62     -20.1128      1.00000
     63     -20.0989      1.00000
     64     -20.0928      1.00000
     65     -19.8949      1.00000
     66     -19.8831      1.00000
     67     -19.8477      1.00000
     68     -19.8156      1.00000
     69     -19.8025      1.00000
     70     -19.7967      1.00000
     71     -19.6406      1.00000
     72     -19.6319      1.00000
     73     -19.6270      1.00000
     74     -19.6144      1.00000
     75     -19.6097      1.00000
     76     -19.5903      1.00000
     77     -19.4233      1.00000
     78     -19.3884      1.00000
     79     -19.3753      1.00000
     80     -19.2980      1.00000
     81     -19.2238      1.00000
     82     -19.1388      1.00000
     83     -18.9712      1.00000
     84     -18.9053      1.00000
     85     -18.8892      1.00000
     86     -18.8449      1.00000
     87     -18.8057      1.00000
     88     -18.7511      1.00000
     89     -18.6948      1.00000
     90     -18.6773      1.00000
     91     -18.6141      1.00000
     92     -18.4327      1.00000
     93     -17.2270      1.00000
     94     -17.2156      1.00000
     95     -17.0984      1.00000
     96     -17.0780      1.00000
     97     -17.0718      1.00000
     98     -17.0137      1.00000
     99     -17.0110      1.00000
    100     -17.0042      1.00000
    101     -16.8649      1.00000
    102     -16.8629      1.00000
    103     -16.8480      1.00000
    104     -16.7964      1.00000
    105     -16.7726      1.00000
    106     -16.7725      1.00000
    107     -16.5585      1.00000
    108     -16.5223      1.00000
    109     -14.8007      1.00000
    110     -14.7899      1.00000
    111     -14.6717      1.00000
    112     -14.6559      1.00000
    113     -14.6504      1.00000
    114     -14.6419      1.00000
    115     -14.6307      1.00000
    116     -14.6258      1.00000
    117     -14.4776      1.00000
    118     -14.4527      1.00000
    119     -14.4481      1.00000
    120     -14.4410      1.00000
    121     -14.4370      1.00000
    122     -14.4209      1.00000
    123     -14.4194      1.00000
    124     -14.2851      1.00000
    125     -14.2624      1.00000
    126     -14.2507      1.00000
    127     -14.1849      1.00000
    128     -14.1611      1.00000
    129     -14.1277      1.00000
    130     -14.0905      1.00000
    131     -14.0541      1.00000
    132     -14.0457      1.00000
    133     -14.0277      1.00000
    134     -13.9686      1.00000
    135     -13.9642      1.00000
    136     -13.8389      1.00000
    137     -13.8296      1.00000
    138     -13.8084      1.00000
    139     -13.8029      1.00000
    140     -13.7903      1.00000
    141     -13.7637      1.00000
    142     -13.6868      1.00000
    143     -13.6471      1.00000
    144     -13.6367      1.00000
    145     -13.6012      1.00000
    146     -13.5768      1.00000
    147     -13.5732      1.00000
    148     -13.5431      1.00000
    149     -13.4798      1.00000
    150     -13.4353      1.00000
    151     -13.4300      1.00000
    152     -13.4148      1.00000
    153     -13.3983      1.00000
    154     -13.3711      1.00000
    155     -13.2276      1.00000
    156     -13.1896      1.00000
    157     -12.6491      1.00000
    158     -12.6429      1.00000
    159     -12.5266      1.00000
    160     -12.4875      1.00000
    161     -12.4754      1.00000
    162     -12.4706      1.00000
    163     -12.4559      1.00000
    164     -12.4475      1.00000
    165     -12.3228      1.00000
    166     -12.3043      1.00000
    167     -12.2959      1.00000
    168     -12.2684      1.00000
    169     -12.2381      1.00000
    170     -12.2195      1.00000
    171     -12.0560      1.00000
    172     -12.0066      1.00000
    173     -11.7254      1.00000
    174     -11.5530      1.00000
    175     -11.5149      1.00000
    176     -11.5136      1.00000
    177     -11.3412      1.00000
    178     -11.3115      1.00000
    179     -11.2886      1.00000
    180     -11.0775      1.00000
    181     -10.5813      1.00000
    182     -10.5137      1.00000
    183     -10.4723      1.00000
    184     -10.4424      1.00000
    185     -10.4280      1.00000
    186     -10.3958      1.00000
    187     -10.3712      1.00000
    188     -10.3511      1.00000
    189     -10.3433      1.00000
    190     -10.2955      1.00000
    191     -10.2912      1.00000
    192     -10.2842      1.00000
    193     -10.2746      1.00000
    194     -10.2522      1.00000
    195     -10.2315      1.00000
    196     -10.1984      1.00000
    197     -10.1791      1.00000
    198     -10.1457      1.00000
    199     -10.1062      1.00000
    200     -10.0963      1.00000
    201     -10.0742      1.00000
    202      -9.9802      1.00000
    203      -9.9656      1.00000
    204      -9.9509      1.00000
    205      -9.9062      1.00000
    206      -9.8934      1.00000
    207      -9.8590      1.00000
    208      -9.8405      1.00000
    209      -9.8335      1.00000
    210      -9.8220      1.00000
    211      -9.7992      1.00000
    212      -9.7913      1.00000
    213      -9.7653      1.00000
    214      -9.7610      1.00000
    215      -9.7412      1.00000
    216      -9.7380      1.00000
    217      -9.7339      1.00000
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    540       3.4609      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.8788      1.00000
      2     -29.8750      1.00000
      3     -29.8735      1.00000
      4     -29.8703      1.00000
      5     -29.8700      1.00000
      6     -29.8674      1.00000
      7     -29.8666      1.00000
      8     -29.8634      1.00000
      9     -29.8615      1.00000
     10     -26.5275      1.00000
     11     -26.5068      1.00000
     12     -26.4764      1.00000
     13     -26.4719      1.00000
     14     -26.4595      1.00000
     15     -26.4525      1.00000
     16     -26.4238      1.00000
     17     -26.4219      1.00000
     18     -26.4205      1.00000
     19     -26.4184      1.00000
     20     -26.3561      1.00000
     21     -26.3549      1.00000
     22     -26.1960      1.00000
     23     -26.1821      1.00000
     24     -26.1570      1.00000
     25     -26.1570      1.00000
     26     -26.0776      1.00000
     27     -26.0748      1.00000
     28     -26.0427      1.00000
     29     -26.0395      1.00000
     30     -26.0355      1.00000
     31     -26.0322      1.00000
     32     -25.9011      1.00000
     33     -25.8960      1.00000
     34     -21.5436      1.00000
     35     -21.4902      1.00000
     36     -21.4679      1.00000
     37     -21.4621      1.00000
     38     -21.4506      1.00000
     39     -21.4183      1.00000
     40     -21.4037      1.00000
     41     -21.4034      1.00000
     42     -21.3996      1.00000
     43     -21.3883      1.00000
     44     -21.3317      1.00000
     45     -21.3252      1.00000
     46     -21.2191      1.00000
     47     -21.1953      1.00000
     48     -21.1687      1.00000
     49     -21.1610      1.00000
     50     -21.0914      1.00000
     51     -21.0686      1.00000
     52     -21.0468      1.00000
     53     -21.0384      1.00000
     54     -21.0368      1.00000
     55     -21.0355      1.00000
     56     -20.8959      1.00000
     57     -20.8938      1.00000
     58     -20.4756      1.00000
     59     -20.3194      1.00000
     60     -20.3119      1.00000
     61     -20.3089      1.00000
     62     -20.1145      1.00000
     63     -20.0992      1.00000
     64     -20.0928      1.00000
     65     -19.8951      1.00000
     66     -19.8834      1.00000
     67     -19.8494      1.00000
     68     -19.8156      1.00000
     69     -19.8027      1.00000
     70     -19.7968      1.00000
     71     -19.6432      1.00000
     72     -19.6325      1.00000
     73     -19.6270      1.00000
     74     -19.6143      1.00000
     75     -19.6104      1.00000
     76     -19.5907      1.00000
     77     -19.4248      1.00000
     78     -19.3882      1.00000
     79     -19.3753      1.00000
     80     -19.3001      1.00000
     81     -19.2238      1.00000
     82     -19.1369      1.00000
     83     -18.9705      1.00000
     84     -18.9059      1.00000
     85     -18.8890      1.00000
     86     -18.8447      1.00000
     87     -18.8030      1.00000
     88     -18.7305      1.00000
     89     -18.6945      1.00000
     90     -18.6776      1.00000
     91     -18.6042      1.00000
     92     -18.4328      1.00000
     93     -17.2270      1.00000
     94     -17.2155      1.00000
     95     -17.0993      1.00000
     96     -17.0780      1.00000
     97     -17.0718      1.00000
     98     -17.0137      1.00000
     99     -17.0110      1.00000
    100     -17.0041      1.00000
    101     -16.8655      1.00000
    102     -16.8636      1.00000
    103     -16.8480      1.00000
    104     -16.7967      1.00000
    105     -16.7725      1.00000
    106     -16.7724      1.00000
    107     -16.5590      1.00000
    108     -16.5220      1.00000
    109     -14.8006      1.00000
    110     -14.7899      1.00000
    111     -14.6723      1.00000
    112     -14.6562      1.00000
    113     -14.6504      1.00000
    114     -14.6418      1.00000
    115     -14.6307      1.00000
    116     -14.6258      1.00000
    117     -14.4782      1.00000
    118     -14.4532      1.00000
    119     -14.4487      1.00000
    120     -14.4412      1.00000
    121     -14.4370      1.00000
    122     -14.4209      1.00000
    123     -14.4194      1.00000
    124     -14.2853      1.00000
    125     -14.2623      1.00000
    126     -14.2507      1.00000
    127     -14.1847      1.00000
    128     -14.1610      1.00000
    129     -14.1278      1.00000
    130     -14.0906      1.00000
    131     -14.0544      1.00000
    132     -14.0456      1.00000
    133     -14.0284      1.00000
    134     -13.9686      1.00000
    135     -13.9643      1.00000
    136     -13.8390      1.00000
    137     -13.8300      1.00000
    138     -13.8084      1.00000
    139     -13.8048      1.00000
    140     -13.7904      1.00000
    141     -13.7636      1.00000
    142     -13.6870      1.00000
    143     -13.6470      1.00000
    144     -13.6366      1.00000
    145     -13.6012      1.00000
    146     -13.5768      1.00000
    147     -13.5733      1.00000
    148     -13.5437      1.00000
    149     -13.4798      1.00000
    150     -13.4361      1.00000
    151     -13.4300      1.00000
    152     -13.4148      1.00000
    153     -13.3985      1.00000
    154     -13.3710      1.00000
    155     -13.2276      1.00000
    156     -13.1897      1.00000
    157     -12.6491      1.00000
    158     -12.6428      1.00000
    159     -12.5260      1.00000
    160     -12.4874      1.00000
    161     -12.4754      1.00000
    162     -12.4706      1.00000
    163     -12.4559      1.00000
    164     -12.4474      1.00000
    165     -12.3225      1.00000
    166     -12.3043      1.00000
    167     -12.2956      1.00000
    168     -12.2683      1.00000
    169     -12.2382      1.00000
    170     -12.2196      1.00000
    171     -12.0557      1.00000
    172     -12.0063      1.00000
    173     -11.7248      1.00000
    174     -11.5506      1.00000
    175     -11.5146      1.00000
    176     -11.5137      1.00000
    177     -11.3387      1.00000
    178     -11.3122      1.00000
    179     -11.2883      1.00000
    180     -11.0753      1.00000
    181     -10.5600      1.00000
    182     -10.5149      1.00000
    183     -10.4722      1.00000
    184     -10.4410      1.00000
    185     -10.4262      1.00000
    186     -10.3951      1.00000
    187     -10.3729      1.00000
    188     -10.3507      1.00000
    189     -10.3436      1.00000
    190     -10.2991      1.00000
    191     -10.2912      1.00000
    192     -10.2843      1.00000
    193     -10.2752      1.00000
    194     -10.2522      1.00000
    195     -10.2318      1.00000
    196     -10.1979      1.00000
    197     -10.1793      1.00000
    198     -10.1455      1.00000
    199     -10.1030      1.00000
    200     -10.0945      1.00000
    201     -10.0732      1.00000
    202      -9.9789      1.00000
    203      -9.9651      1.00000
    204      -9.9507      1.00000
    205      -9.9004      1.00000
    206      -9.8886      1.00000
    207      -9.8564      1.00000
    208      -9.8401      1.00000
    209      -9.8331      1.00000
    210      -9.8192      1.00000
    211      -9.7989      1.00000
    212      -9.7863      1.00000
    213      -9.7651      1.00000
    214      -9.7606      1.00000
    215      -9.7410      1.00000
    216      -9.7369      1.00000
    217      -9.7314      1.00000
    218      -9.6912      1.00000
    219      -9.6734      1.00000
    220      -9.6451      1.00000
    221      -9.6281      1.00000
    222      -9.6184      1.00000
    223      -9.5936      1.00000
    224      -9.5449      1.00000
    225      -9.5348      1.00000
    226      -9.5239      1.00000
    227      -9.5155      1.00000
    228      -9.4394      1.00000
    229      -9.4087      1.00000
    230      -9.3619      1.00000
    231      -9.3309      1.00000
    232      -9.3193      1.00000
    233      -9.2318      1.00000
    234      -9.1440      1.00000
    235      -9.1219      1.00000
    236      -9.1058      1.00000
    237      -9.0932      1.00000
    238      -9.0836      1.00000
    239      -9.0198      1.00000
    240      -8.8417      1.00000
    241      -8.5612      1.00000
    242      -8.5181      1.00000
    243      -8.5041      1.00000
    244      -8.4975      1.00000
    245      -8.4876      1.00000
    246      -8.4505      1.00000
    247      -8.3319      1.00000
    248      -8.3102      1.00000
    249      -8.2372      1.00000
    250      -8.1317      1.00000
    251      -8.1148      1.00000
    252      -8.0677      1.00000
    253      -8.0428      1.00000
    254      -8.0050      1.00000
    255      -7.9771      1.00000
    256      -7.9435      1.00000
    257      -7.9319      1.00000
    258      -7.8898      1.00000
    259      -7.8859      1.00000
    260      -7.8551      1.00000
    261      -7.8499      1.00000
    262      -7.8428      1.00000
    263      -7.8357      1.00000
    264      -7.8285      1.00000
    265      -7.7113      1.00000
    266      -7.6726      1.00000
    267      -7.6553      1.00000
    268      -7.6527      1.00000
    269      -7.6393      1.00000
    270      -7.6283      1.00000
    271      -7.5692      1.00000
    272      -7.4847      1.00000
    273      -7.4664      1.00000
    274      -7.4660      1.00000
    275      -7.4238      1.00000
    276      -7.4218      1.00000
    277      -7.3059      1.00000
    278      -7.1861      1.00000
    279      -7.1653      1.00000
    280      -7.1397      1.00000
    281      -7.1325      1.00000
    282      -7.1065      1.00000
    283      -7.1020      1.00000
    284      -7.0832      1.00000
    285      -7.0304      1.00000
    286      -7.0052      1.00000
    287      -6.9702      1.00000
    288      -6.9590      1.00000
    289      -6.9388      1.00000
    290      -6.8911      1.00000
    291      -6.8883      1.00000
    292      -6.8773      1.00000
    293      -6.8535      1.00000
    294      -6.8353      1.00000
    295      -6.8099      1.00000
    296      -6.7998      1.00000
    297      -6.7600      1.00000
    298      -6.7477      1.00000
    299      -6.7176      1.00000
    300      -6.7109      1.00000
    301      -6.6945      1.00000
    302      -6.6467      1.00000
    303      -6.6365      1.00000
    304      -6.6332      1.00000
    305      -6.6182      1.00000
    306      -6.5983      1.00000
    307      -6.5888      1.00000
    308      -6.5110      1.00000
    309      -6.4713      1.00000
    310      -6.4663      1.00000
    311      -6.4284      1.00000
    312      -6.4249      1.00000
    313      -6.4001      1.00000
    314      -6.3849      1.00000
    315      -6.3653      1.00000
    316      -6.3384      1.00000
    317      -6.3308      1.00000
    318      -6.3134      1.00000
    319      -6.3057      1.00000
    320      -6.2933      1.00000
    321      -6.2701      1.00000
    322      -6.2596      1.00000
    323      -6.2289      1.00000
    324      -6.1958      1.00000
    325      -6.1865      1.00000
    326      -6.1632      1.00000
    327      -6.1543      1.00000
    328      -6.1359      1.00000
    329      -6.1173      1.00000
    330      -6.0938      1.00000
    331      -6.0808      1.00000
    332      -6.0658      1.00000
    333      -6.0641      1.00000
    334      -6.0605      1.00000
    335      -6.0463      1.00000
    336      -6.0236      1.00000
    337      -6.0168      1.00000
    338      -5.9493      1.00000
    339      -5.9294      1.00000
    340      -5.9159      1.00000
    341      -5.8978      1.00000
    342      -5.8876      1.00000
    343      -5.8682      1.00000
    344      -5.8464      1.00000
    345      -5.8107      1.00000
    346      -5.8088      1.00000
    347      -5.7989      1.00000
    348      -5.7688      1.00000
    349      -5.7650      1.00000
    350      -5.7550      1.00000
    351      -5.7322      1.00000
    352      -5.7089      1.00000
    353      -5.6470      1.00000
    354      -5.6379      1.00000
    355      -5.6339      1.00000
    356      -5.6313      1.00000
    357      -5.6117      1.00000
    358      -5.5290      1.00000
    359      -5.5124      1.00000
    360      -5.4943      1.00000
    361      -5.4603      1.00000
    362      -5.4509      1.00000
    363      -5.4467      1.00000
    364      -5.4414      1.00000
    365      -5.4293      1.00000
    366      -5.4246      1.00000
    367      -5.3326      1.00000
    368      -5.2888      1.00000
    369      -5.2680      1.00000
    370      -5.2651      1.00000
    371      -5.2563      1.00000
    372      -5.2484      1.00000
    373      -5.2393      1.00000
    374      -5.2127      1.00000
    375      -5.2121      1.00000
    376      -5.1761      1.00000
    377      -5.1557      1.00000
    378      -5.1175      1.00000
    379      -5.0855      1.00000
    380      -5.0701      1.00000
    381      -5.0545      1.00000
    382      -5.0460      1.00000
    383      -5.0416      1.00000
    384      -5.0194      1.00000
    385      -5.0072      1.00000
    386      -4.9960      1.00000
    387      -4.9881      1.00000
    388      -4.9816      1.00000
    389      -4.9422      1.00000
    390      -4.9273      1.00000
    391      -4.8886      1.00000
    392      -4.8745      1.00000
    393      -4.8655      1.00000
    394      -4.8529      1.00000
    395      -4.8504      1.00000
    396      -4.8360      1.00000
    397      -4.8247      1.00000
    398      -4.8148      1.00000
    399      -4.7887      1.00000
    400      -4.7735      1.00000
    401      -4.7319      1.00000
    402      -4.7138      1.00000
    403      -4.6989      1.00000
    404      -4.6717      1.00000
    405      -4.6418      1.00000
    406      -4.6293      1.00000
    407      -4.6262      1.00000
    408      -4.6023      1.00000
    409      -4.5929      1.00000
    410      -4.4501      1.00000
    411      -4.4255      1.00000
    412      -4.4050      1.00000
    413      -4.3772      1.00000
    414      -4.1966      1.00000
    415      -4.1943      1.00000
    416      -4.1109      1.00000
    417      -4.0471      1.00000
    418      -4.0428      1.00000
    419      -3.9478      1.00000
    420      -3.9228      1.00000
    421      -3.9146      1.00000
    422      -3.8388      1.00000
    423      -3.8193      1.00000
    424      -3.7774      1.00000
    425      -3.7321      1.00000
    426      -3.7055      1.00000
    427      -3.6825      1.00000
    428      -3.5000      1.00000
    429      -3.4632      1.00000
    430      -2.7924      1.00000
    431      -2.7188      1.00000
    432      -2.0250      0.00000
    433      -1.4894      0.00000
    434      -1.4387      0.00000
    435      -1.4249      0.00000
    436      -1.4116      0.00000
    437      -0.5783      0.00000
    438      -0.5662      0.00000
    439      -0.4001      0.00000
    440      -0.3921      0.00000
    441      -0.3644      0.00000
    442      -0.3292      0.00000
    443      -0.3188      0.00000
    444      -0.3125      0.00000
    445      -0.2960      0.00000
    446      -0.1697      0.00000
    447      -0.1389      0.00000
    448      -0.1213      0.00000
    449      -0.1131      0.00000
    450      -0.1015      0.00000
    451      -0.0797      0.00000
    452      -0.0527      0.00000
    453      -0.0449      0.00000
    454      -0.0012      0.00000
    455       0.0570      0.00000
    456       0.0660      0.00000
    457       0.0990      0.00000
    458       0.1042      0.00000
    459       0.1301      0.00000
    460       0.1716      0.00000
    461       0.2356      0.00000
    462       0.2409      0.00000
    463       0.3354      0.00000
    464       0.3445      0.00000
    465       0.3678      0.00000
    466       0.4491      0.00000
    467       0.4604      0.00000
    468       0.4749      0.00000
    469       0.6383      0.00000
    470       0.6425      0.00000
    471       0.6493      0.00000
    472       0.6946      0.00000
    473       0.7171      0.00000
    474       0.7268      0.00000
    475       0.8148      0.00000
    476       0.8950      0.00000
    477       0.9243      0.00000
    478       0.9427      0.00000
    479       0.9677      0.00000
    480       1.0409      0.00000
    481       1.0562      0.00000
    482       1.0681      0.00000
    483       1.0891      0.00000
    484       1.0978      0.00000
    485       1.2171      0.00000
    486       1.2750      0.00000
    487       1.2890      0.00000
    488       1.3142      0.00000
    489       1.3281      0.00000
    490       1.3506      0.00000
    491       1.3782      0.00000
    492       1.4114      0.00000
    493       1.5156      0.00000
    494       1.5452      0.00000
    495       1.6038      0.00000
    496       1.6407      0.00000
    497       1.6572      0.00000
    498       1.6845      0.00000
    499       1.6893      0.00000
    500       1.7214      0.00000
    501       1.7426      0.00000
    502       1.7484      0.00000
    503       1.7912      0.00000
    504       1.8109      0.00000
    505       1.8502      0.00000
    506       2.0275      0.00000
    507       2.3288      0.00000
    508       2.3522      0.00000
    509       2.3614      0.00000
    510       2.3748      0.00000
    511       2.3955      0.00000
    512       2.4385      0.00000
    513       2.4466      0.00000
    514       2.5195      0.00000
    515       2.5238      0.00000
    516       2.6660      0.00000
    517       2.6811      0.00000
    518       2.7091      0.00000
    519       2.7956      0.00000
    520       2.8026      0.00000
    521       2.8250      0.00000
    522       2.8804      0.00000
    523       2.9160      0.00000
    524       2.9549      0.00000
    525       2.9785      0.00000
    526       3.0027      0.00000
    527       3.0195      0.00000
    528       3.0524      0.00000
    529       3.0561      0.00000
    530       3.1014      0.00000
    531       3.1139      0.00000
    532       3.1359      0.00000
    533       3.1543      0.00000
    534       3.2043      0.00000
    535       3.2277      0.00000
    536       3.2989      0.00000
    537       3.3202      0.00000
    538       3.3388      0.00000
    539       3.3751      0.00000
    540       3.4232      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-31.819  -0.000  -0.000   5.708   0.000   0.000   0.003   0.009
 -0.000 -31.821   0.000   0.000   5.709  -0.000  -0.010  -0.033
 -0.000   0.000 -31.819   0.000  -0.000   5.708   0.002   0.007
  5.708   0.000   0.000   5.439  -0.000  -0.000  -0.000   0.001
  0.000   5.709  -0.000  -0.000   5.439   0.000   0.000  -0.003
  0.000  -0.000   5.708  -0.000   0.000   5.439  -0.000   0.001
  0.003  -0.010   0.002  -0.000   0.000  -0.000   1.412   7.134
  0.009  -0.033   0.007   0.001  -0.003   0.001   7.134  35.428
 pseudopotential strength for first ion, spin component:           2
-31.819  -0.000  -0.000   5.708   0.000   0.000   0.003   0.009
 -0.000 -31.821   0.000   0.000   5.709  -0.000  -0.010  -0.033
 -0.000   0.000 -31.819   0.000  -0.000   5.708   0.002   0.007
  5.708   0.000   0.000   5.439  -0.000  -0.000  -0.000   0.001
  0.000   5.709  -0.000  -0.000   5.439   0.000   0.000  -0.003
  0.000  -0.000   5.708  -0.000   0.000   5.439  -0.000   0.001
  0.003  -0.010   0.002  -0.000   0.000  -0.000   1.412   7.134
  0.009  -0.033   0.007   0.001  -0.003   0.001   7.134  35.428
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.008  -0.000   0.000  -0.010   0.003
 -0.000   2.000  -0.000  -0.000  -0.008  -0.000   0.039  -0.013
  0.000  -0.000   2.000   0.000  -0.000  -0.008  -0.008   0.003
 -0.008  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000
 -0.000  -0.008  -0.000  -0.000   0.001  -0.000   0.004   0.000
  0.000  -0.000  -0.008  -0.000  -0.000   0.001  -0.000  -0.000
 -0.010   0.039  -0.008  -0.001   0.004  -0.000   0.020  -0.000
  0.003  -0.013   0.003  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   5.945   0.000   5.947
  2        0.002   5.945   0.000   5.948
  3        0.002   5.945   0.000   5.947
  4        0.141   0.146   0.052   0.339
  5        0.141   0.147   0.052   0.340
  6        0.146   0.156   0.056   0.358
  7        0.141   0.145   0.051   0.338
  8        0.141   0.146   0.052   0.339
  9        0.138   0.140   0.049   0.327
 10        0.147   0.158   0.057   0.362
 11        0.143   0.149   0.053   0.344
 12        0.143   0.149   0.053   0.345
 13        0.142   0.152   0.055   0.349
 14        0.142   0.151   0.054   0.347
 15        0.378   0.499   6.242   7.120
 16        0.637   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        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.636   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.773   0.000   2.642
 41        0.869   1.771   0.000   2.640
 42        0.868   1.771   0.000   2.639
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.641
 45        0.868   1.771   0.000   2.639
 46        0.868   1.772   0.000   2.640
 47        0.870   1.772   0.000   2.642
 48        0.867   1.768   0.000   2.635
 49        0.871   1.776   0.000   2.648
 50        0.871   1.777   0.000   2.647
 51        0.868   1.767   0.000   2.635
 52        0.872   1.775   0.000   2.647
 53        0.867   1.767   0.000   2.634
 54        0.867   1.768   0.000   2.635
 55        0.871   1.777   0.000   2.648
 56        0.869   1.773   0.000   2.641
 57        0.869   1.770   0.000   2.638
 58        0.869   1.772   0.000   2.640
 59        0.869   1.771   0.000   2.640
 60        0.869   1.769   0.000   2.638
 61        0.868   1.772   0.000   2.641
 62        0.868   1.771   0.000   2.639
 63        0.869   1.771   0.000   2.641
 64        0.873   1.764   0.000   2.637
 65        0.875   1.780   0.000   2.655
 66        0.875   1.777   0.000   2.652
 67        0.873   1.768   0.000   2.641
 68        0.872   1.770   0.000   2.642
 69        0.875   1.775   0.000   2.650
 70        0.875   1.778   0.000   2.653
 71        0.873   1.766   0.000   2.639
 72        0.872   1.763   0.000   2.635
 73        0.875   1.781   0.000   2.656
 74        0.875   1.777   0.000   2.652
 75        0.872   1.767   0.000   2.638
 76        0.875   1.779   0.000   2.654
 77        0.872   1.766   0.000   2.637
 78        0.871   1.769   0.000   2.640
 79        0.875   1.775   0.000   2.651
 80        0.875   1.768   0.000   2.643
 81        0.873   1.777   0.000   2.650
 82        0.874   1.773   0.000   2.647
 83        0.874   1.773   0.000   2.647
 84        0.874   1.775   0.000   2.648
 85        0.874   1.771   0.000   2.645
 86        0.874   1.774   0.000   2.648
 87        0.874   1.770   0.000   2.644
 88        0.860   1.783   0.000   2.643
 89        0.864   1.788   0.000   2.652
 90        0.863   1.788   0.000   2.651
 91        0.861   1.782   0.000   2.643
 92        0.861   1.780   0.000   2.641
 93        0.863   1.789   0.000   2.652
 94        0.864   1.789   0.000   2.652
 95        0.860   1.780   0.000   2.640
 96        0.860   1.781   0.000   2.641
 97        0.864   1.789   0.000   2.653
 98        0.863   1.788   0.000   2.652
 99        0.861   1.781   0.000   2.642
100        0.864   1.790   0.000   2.653
101        0.860   1.778   0.000   2.638
102        0.861   1.779   0.000   2.639
103        0.863   1.790   0.000   2.653
104        0.861   1.786   0.000   2.647
105        0.863   1.783   0.000   2.645
106        0.862   1.782   0.000   2.643
107        0.862   1.786   0.000   2.648
108        0.862   1.784   0.000   2.646
109        0.861   1.784   0.000   2.645
110        0.862   1.784   0.000   2.646
111        0.861   1.784   0.000   2.645
112        1.267   2.571   0.000   3.838
113        1.264   2.583   0.000   3.847
114        1.267   2.573   0.000   3.840
115        1.263   2.584   0.000   3.847
116        1.263   2.581   0.000   3.845
117        1.267   2.572   0.000   3.838
118        1.264   2.585   0.000   3.848
119        1.267   2.572   0.000   3.839
120        1.254   2.573   0.000   3.827
121        1.265   2.586   0.000   3.852
122        1.268   2.577   0.000   3.845
123        1.251   2.582   0.000   3.833
124        1.265   2.588   0.000   3.852
125        1.254   2.571   0.000   3.825
126        1.251   2.580   0.000   3.831
127        1.268   2.579   0.000   3.846
128        1.267   2.572   0.000   3.838
129        1.264   2.581   0.000   3.845
130        1.267   2.571   0.000   3.838
131        1.263   2.585   0.000   3.848
132        1.263   2.582   0.000   3.845
133        1.267   2.570   0.000   3.836
134        1.264   2.583   0.000   3.846
135        1.267   2.573   0.000   3.840
136        1.263   2.581   0.000   3.844
137        1.268   2.581   0.000   3.849
138        1.265   2.589   0.000   3.854
139        1.266   2.567   0.000   3.833
140        1.268   2.582   0.000   3.850
141        1.263   2.579   0.000   3.842
142        1.266   2.565   0.000   3.831
143        1.265   2.590   0.000   3.855
144        1.267   2.572   0.000   3.838
145        1.264   2.584   0.000   3.848
146        1.267   2.575   0.000   3.842
147        1.264   2.584   0.000   3.848
148        1.264   2.582   0.000   3.847
149        1.267   2.574   0.000   3.841
150        1.264   2.586   0.000   3.850
151        1.267   2.574   0.000   3.840
152        1.267   2.572   0.000   3.840
153        1.264   2.584   0.000   3.848
154        1.267   2.571   0.000   3.838
155        1.265   2.582   0.000   3.846
156        1.265   2.583   0.000   3.848
157        1.267   2.573   0.000   3.840
158        1.264   2.583   0.000   3.847
159        1.267   2.571   0.000   3.838
160        1.279   2.562   0.000   3.840
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.843
163        1.278   2.565   0.000   3.843
164        1.278   2.566   0.000   3.844
165        1.279   2.563   0.000   3.841
166        1.279   2.566   0.000   3.845
167        1.279   2.563   0.000   3.842
168        1.277   2.560   0.000   3.837
169        1.279   2.570   0.000   3.849
170        1.279   2.568   0.000   3.847
171        1.277   2.564   0.000   3.841
172        1.279   2.570   0.000   3.849
173        1.277   2.559   0.000   3.836
174        1.277   2.564   0.000   3.841
175        1.279   2.568   0.000   3.847
176        1.279   2.562   0.000   3.841
177        1.279   2.566   0.000   3.845
178        1.279   2.564   0.000   3.842
179        1.278   2.566   0.000   3.844
180        1.278   2.566   0.000   3.845
181        1.279   2.562   0.000   3.841
182        1.279   2.566   0.000   3.845
183        1.279   2.564   0.000   3.842
184        1.278   2.564   0.000   3.842
185        1.279   2.568   0.000   3.848
186        1.279   2.570   0.000   3.850
187        1.278   2.560   0.000   3.839
188        1.279   2.568   0.000   3.848
189        1.279   2.564   0.000   3.842
190        1.278   2.560   0.000   3.838
191        1.279   2.570   0.000   3.849
192        1.279   2.563   0.000   3.842
193        1.279   2.567   0.000   3.846
194        1.279   2.565   0.000   3.844
195        1.279   2.566   0.000   3.846
196        1.279   2.567   0.000   3.846
197        1.279   2.564   0.000   3.842
198        1.279   2.567   0.000   3.846
199        1.279   2.565   0.000   3.844
200        1.278   2.568   0.000   3.847
201        1.279   2.567   0.000   3.846
202        1.279   2.563   0.000   3.842
203        1.279   2.570   0.000   3.849
204        1.279   2.570   0.000   3.849
205        1.279   2.565   0.000   3.844
206        1.279   2.568   0.000   3.846
207        1.278   2.567   0.000   3.845
208        1.589   3.625   0.000   5.214
209        1.592   3.620   0.000   5.212
210        1.589   3.625   0.000   5.214
------------------------------------------------
tot      206.577 406.770   6.825 620.173
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.001   0.000   0.002
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000  -0.000   0.000  -0.000
 11       -0.000  -0.000   0.000  -0.000
 12        0.000  -0.000  -0.000  -0.000
 13        0.000  -0.000  -0.000  -0.000
 14        0.000  -0.000  -0.000  -0.000
 15        0.044   0.013   1.887   1.944
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.001   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.001   0.000   0.001
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.002   0.000   0.002
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000   0.003   0.000   0.002
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.002   0.000   0.002
 78       -0.000   0.002   0.000   0.002
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.000   0.000  -0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000  -0.000   0.000  -0.000
114        0.000  -0.000   0.000  -0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000  -0.000   0.000  -0.000
118        0.000  -0.000   0.000  -0.000
119        0.000   0.000   0.000   0.000
120       -0.004  -0.013   0.000  -0.017
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.004  -0.015   0.000  -0.019
124        0.000   0.000   0.000   0.000
125       -0.004  -0.013   0.000  -0.017
126       -0.004  -0.014   0.000  -0.018
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000   0.000   0.000   0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000   0.000   0.000   0.000
141       -0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145        0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152       -0.001  -0.004   0.000  -0.004
153       -0.000   0.000   0.000   0.000
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.001   0.000  -0.001
156       -0.000  -0.000   0.000  -0.001
157       -0.000   0.000   0.000   0.000
158       -0.000   0.000   0.000   0.000
159       -0.001  -0.004   0.000  -0.004
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000  -0.004   0.000  -0.003
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.000  -0.003   0.000  -0.002
172        0.000   0.000   0.000   0.000
173        0.000  -0.004   0.000  -0.004
174        0.000  -0.003   0.000  -0.003
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000   0.000   0.000   0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197        0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000  -0.003   0.000  -0.003
201       -0.000   0.000   0.000   0.000
202       -0.000   0.000   0.000  -0.000
203        0.000  -0.001   0.000  -0.001
204        0.000  -0.001   0.000  -0.001
205       -0.000   0.000   0.000  -0.000
206       -0.000   0.000   0.000   0.000
207        0.000  -0.003   0.000  -0.003
208       -0.000  -0.000   0.000  -0.000
209        0.003   0.025   0.000   0.028
210       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot        0.031  -0.033   1.888   1.885
 
    FORLOC:  cpu time    0.2286: real time    0.2286
    FORNL :  cpu time   12.7251: real time   12.7294
    STRESS:  cpu time   17.1146: real time   17.1183
    FORCOR:  cpu time    0.8255: real time    0.8261
    OFIELD:  cpu time    0.0015: real time    0.0016

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

         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)  -14.66795

 E6    (eV) :    -9.9921
 E8    (eV) :    -4.6759
 % E8        : 31.88
    FORVDW:  cpu time    1.6625: real time    1.7266

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   533.74291   533.74291   533.74291
  Ewald   18296.90926 16597.09614 15366.31963  -216.93387    70.73211    16.45959
  Hartree 30117.89754 28239.20139 27270.61875  -183.91885    45.56441     8.48552
  E(xc)   -3508.45565 -3507.47596 -3509.45850    -0.05290     0.13572     0.04915
  Local  -59167.28434-55568.69899-53402.65596   399.57668  -114.50783   -24.39239
  n-local -1241.50536 -1246.65926 -1240.61254     0.46322    -0.77459    -0.45604
  augment   166.57310   168.60874   169.62477    -0.32991     0.04809     0.06239
  Kinetic 14805.68739 14788.06634 14816.19800     1.40507    -0.85343     0.12491
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.64600    -3.81022    -3.75711    -0.19631    -0.35304    -0.33285
  -------------------------------------------------------------------------------------
  Total      -0.08116     0.07109     0.01995     0.01312    -0.00856     0.00028
  in kB      -0.01930     0.01691     0.00474     0.00312    -0.00204     0.00007
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6735.55
      direct lattice vectors                 reciprocal lattice vectors
    18.798923433 -0.008531740 -0.006715663     0.053194553  0.000023756  0.000019102
    -0.008528366 19.105128249 -0.010038512     0.000023765  0.052341993  0.000028189
    -0.006729787 -0.010097064 18.753854013     0.000019061  0.000028026  0.053322395

  length of vectors
    18.798926568 19.105132789 18.753857939     0.053194562  0.052342006  0.053322406


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.704E+00 0.246E+00 0.289E+03   0.156E+00 -.968E+00 -.286E+03   0.446E+00 0.590E+00 -.226E+01
   0.331E+03 -.205E+02 0.404E+01   -.328E+03 0.203E+02 -.464E+01   -.233E+01 0.185E+00 0.493E+00
   -.898E+00 0.285E+03 0.130E+01   0.288E+00 -.283E+03 -.184E+01   0.498E+00 -.220E+01 0.433E+00
   0.106E+03 0.716E+00 -.945E+01   -.105E+03 -.878E+00 0.992E+01   -.142E+01 0.193E+00 -.591E+00
   -.105E+03 0.120E+01 -.925E+01   0.103E+03 -.132E+01 0.960E+01   0.139E+01 0.147E+00 -.433E+00
   -.876E+01 -.116E+03 -.814E+00   0.910E+01 0.114E+03 0.731E+00   -.416E+00 0.164E+01 0.985E-01
   -.705E+00 -.102E+02 0.109E+03   0.595E+00 0.106E+02 -.108E+03   0.132E+00 -.532E+00 -.143E+01
   -.539E+00 -.983E+01 -.108E+03   0.457E+00 0.101E+02 0.107E+03   0.993E-01 -.376E+00 0.141E+01
   -.801E+00 0.108E+03 -.910E+01   0.675E+00 -.107E+03 0.960E+01   0.150E+00 -.150E+01 -.646E+00
   -.274E+00 -.102E+03 -.975E+01   0.202E+00 0.101E+03 0.101E+02   0.866E-01 0.141E+01 -.382E+00
   0.106E+03 -.601E+01 -.113E+01   -.105E+03 0.652E+01 0.101E+01   -.147E+01 -.643E+00 0.146E+00
   -.105E+03 -.597E+01 -.876E+00   0.104E+03 0.636E+01 0.788E+00   0.145E+01 -.479E+00 0.106E+00
   -.904E+01 -.139E+02 -.120E+03   0.936E+01 0.137E+02 0.119E+03   -.408E+00 0.145E+00 0.179E+01
   -.953E+01 -.139E+02 0.121E+03   0.995E+01 0.137E+02 -.120E+03   -.542E+00 0.147E+00 -.181E+01
   -.313E+02 0.409E+03 -.377E+01   0.321E+02 -.409E+03 0.368E+01   -.937E+00 -.285E+00 0.112E+00
   -.408E+02 0.500E+02 -.481E+02   0.456E+02 -.525E+02 0.506E+02   -.481E+01 0.247E+01 -.250E+01
   0.414E+02 -.476E+02 0.512E+02   -.462E+02 0.501E+02 -.538E+02   0.481E+01 -.243E+01 0.254E+01
   0.405E+02 -.495E+02 -.501E+02   -.453E+02 0.520E+02 0.526E+02   0.480E+01 -.246E+01 -.253E+01
   -.425E+02 0.469E+02 0.483E+02   0.473E+02 -.493E+02 -.508E+02   -.486E+01 0.242E+01 0.248E+01
   0.434E+02 0.473E+02 0.487E+02   -.483E+02 -.497E+02 -.512E+02   0.486E+01 0.244E+01 0.250E+01
   -.410E+02 -.481E+02 -.487E+02   0.459E+02 0.505E+02 0.512E+02   -.486E+01 -.237E+01 -.246E+01
   -.414E+02 -.465E+02 0.505E+02   0.463E+02 0.489E+02 -.529E+02   -.486E+01 -.236E+01 0.248E+01
   0.414E+02 0.501E+02 -.485E+02   -.462E+02 -.526E+02 0.510E+02   0.480E+01 0.250E+01 -.253E+01
   -.428E+02 -.416E+02 0.514E+02   0.452E+02 0.465E+02 -.538E+02   -.240E+01 -.491E+01 0.236E+01
   0.491E+02 0.407E+02 -.470E+02   -.517E+02 -.455E+02 0.494E+02   0.252E+01 0.486E+01 -.241E+01
   -.481E+02 0.399E+02 -.489E+02   0.506E+02 -.448E+02 0.514E+02   -.250E+01 0.485E+01 -.244E+01
   0.426E+02 -.434E+02 0.481E+02   -.450E+02 0.484E+02 -.504E+02   0.238E+01 -.495E+01 0.230E+01
   0.463E+02 0.427E+02 0.472E+02   -.488E+02 -.476E+02 -.496E+02   0.245E+01 0.492E+01 0.238E+01
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   0.386E+02 -.417E+03 -.435E+02   -.488E+02 0.449E+03 0.625E+02   0.102E+02 -.319E+02 -.191E+02
   -.493E+02 0.341E+02 0.415E+03   0.684E+02 -.446E+02 -.447E+03   -.191E+02 0.106E+02 0.317E+02
   0.727E+02 -.537E+02 -.380E+03   -.925E+02 0.665E+02 0.411E+03   0.198E+02 -.127E+02 -.305E+02
   0.508E+02 0.312E+02 -.408E+03   -.701E+02 -.418E+02 0.439E+03   0.193E+02 0.106E+02 -.316E+02
   -.721E+02 -.623E+02 0.384E+03   0.912E+02 0.747E+02 -.415E+03   -.192E+02 -.124E+02 0.310E+02
   -.731E+02 -.589E+02 -.376E+03   0.929E+02 0.719E+02 0.406E+03   -.198E+02 -.130E+02 -.303E+02
   0.568E+02 0.401E+02 0.407E+03   -.764E+02 -.511E+02 -.439E+03   0.196E+02 0.110E+02 0.312E+02
   0.723E+02 -.559E+02 0.388E+03   -.915E+02 0.680E+02 -.419E+03   0.192E+02 -.122E+02 0.312E+02
   -.435E+02 0.260E+02 -.415E+03   0.621E+02 -.359E+02 0.447E+03   -.186E+02 0.999E+01 -.322E+02
   -.698E+02 0.382E+03 -.554E+02   0.886E+02 -.413E+03 0.669E+02   -.189E+02 0.314E+02 -.116E+02
   0.579E+02 -.400E+03 0.360E+02   -.780E+02 0.431E+03 -.463E+02   0.201E+02 -.313E+02 0.103E+02
   0.729E+02 -.380E+03 -.481E+02   -.933E+02 0.411E+03 0.590E+02   0.204E+02 -.310E+02 -.109E+02
   -.565E+02 0.403E+03 0.414E+02   0.759E+02 -.434E+03 -.530E+02   -.194E+02 0.310E+02 0.116E+02
   -.518E+02 -.405E+03 0.317E+02   0.713E+02 0.437E+03 -.414E+02   -.196E+02 -.318E+02 0.971E+01
   0.704E+02 0.386E+03 -.491E+02   -.893E+02 -.418E+03 0.605E+02   0.189E+02 0.316E+02 -.113E+02
   0.642E+02 0.395E+03 0.478E+02   -.840E+02 -.425E+03 -.599E+02   0.198E+02 0.305E+02 0.121E+02
   -.736E+02 -.375E+03 -.539E+02   0.941E+02 0.406E+03 0.651E+02   -.205E+02 -.307E+02 -.112E+02
   0.387E+03 0.552E+02 0.637E+02   -.417E+03 -.677E+02 -.843E+02   0.298E+02 0.125E+02 0.206E+02
   -.374E+03 -.407E+02 -.620E+02   0.405E+03 0.517E+02 0.820E+02   -.310E+02 -.110E+02 -.200E+02
   -.397E+03 0.397E+02 -.511E+02   0.428E+03 -.511E+02 0.707E+02   -.311E+02 0.114E+02 -.196E+02
   0.385E+03 -.364E+02 0.604E+02   -.416E+03 0.467E+02 -.800E+02   0.317E+02 -.103E+02 0.196E+02
   -.379E+03 -.353E+02 0.614E+02   0.410E+03 0.460E+02 -.815E+02   -.312E+02 -.108E+02 0.201E+02
   0.400E+03 0.448E+02 -.532E+02   -.431E+03 -.565E+02 0.729E+02   0.308E+02 0.117E+02 -.198E+02
   0.378E+03 -.446E+02 -.619E+02   -.410E+03 0.553E+02 0.816E+02   0.314E+02 -.106E+02 -.197E+02
   -.388E+03 0.463E+02 0.590E+02   0.418E+03 -.584E+02 -.793E+02   -.303E+02 0.121E+02 0.204E+02
   0.833E+02 -.686E+02 -.410E+03   -.962E+02 0.890E+02 0.440E+03   0.130E+02 -.204E+02 -.296E+02
   -.620E+02 0.634E+02 0.395E+03   0.736E+02 -.827E+02 -.426E+03   -.116E+02 0.193E+02 0.314E+02
   0.579E+02 0.554E+02 0.407E+03   -.698E+02 -.753E+02 -.437E+03   0.120E+02 0.199E+02 0.307E+02
   -.893E+02 -.760E+02 -.399E+03   0.102E+03 0.956E+02 0.429E+03   -.126E+02 -.196E+02 -.304E+02
   -.970E+02 -.783E+02 0.403E+03   0.110E+03 0.977E+02 -.434E+03   -.126E+02 -.194E+02 0.307E+02
   0.493E+02 0.503E+02 -.406E+03   -.609E+02 -.700E+02 0.437E+03   0.117E+02 0.197E+02 -.309E+02
   -.601E+02 0.636E+02 -.387E+03   0.723E+02 -.835E+02 0.418E+03   -.122E+02 0.199E+02 -.307E+02
   0.871E+02 -.686E+02 0.417E+03   -.100E+03 0.888E+02 -.446E+03   0.130E+02 -.202E+02 0.297E+02
   0.975E+00 0.131E+02 -.679E+02   -.100E+01 -.131E+02 0.682E+02   0.216E-01 -.348E-01 -.462E+00
   -.608E+02 -.114E+03 0.949E+00   0.611E+02 0.114E+03 -.969E+00   -.431E+00 -.939E-01 0.125E-01
   0.583E+00 -.620E+02 0.682E+00   -.606E+00 0.623E+02 -.703E+00   0.173E-01 -.427E+00 0.154E-01
 -----------------------------------------------------------------------------------------------
   0.106E+02 0.767E+01 0.111E+02   -.172E-11 0.000E+00 -.926E-12   -.106E+02 -.768E+01 -.111E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.62471     18.83093      5.66032        -0.002081     -0.000056     -0.003525
      5.66625     19.00324     18.61736         0.000093      0.005938     -0.002412
     18.62608      5.79455     18.59130        -0.001438     -0.000437     -0.001262
     16.21583     19.05187      9.44582         0.001296     -0.000099      0.000561
      2.55982     19.05862      9.43837        -0.000222     -0.000329      0.000150
      9.43690      2.62212      0.03285         0.001902     -0.020778      0.000123
     -0.00291      9.63239     16.21188         0.000497      0.000097      0.000956
      0.00421      9.62676      2.59853         0.000640      0.000498     -0.000226
     -0.00767     16.49098      9.45851         0.000522     -0.004437     -0.000101
      0.00202      2.50300      9.44405         0.000408      0.001798      0.000119
     16.23929      9.58206      0.02516         0.001693      0.000132      0.000031
      2.56186      9.57567      0.03171        -0.001024      0.000670      0.000240
      9.44434      0.04425      2.50606        -0.000205     -0.003521      0.001859
      9.44988      0.03542     16.30361         0.000012     -0.002903     -0.001710
      9.42213     16.54479      0.02231        -0.013066      0.018638     -0.001528
     16.72270     13.98609      5.03060         0.000918      0.000958      0.001377
      1.98286      5.11838     13.72671        -0.003330     -0.002572      0.001921
      1.91208      5.05437      5.02865        -0.003546     -0.005335     -0.003251
     16.68262     13.94723     13.74379         0.003274      0.003504      0.000018
      2.10565     13.95976     13.75852        -0.003451      0.001563     -0.001290
     16.89633      5.05834      5.03535         0.003644     -0.002665     -0.000726
     16.80135      5.13853     13.69746         0.002351     -0.000087     -0.001103
      2.05060     14.02509      4.99866        -0.003299      0.002071      0.001128
      5.12350     17.03955     13.83068         0.000410      0.001125      0.008399
     13.80168      2.04913      5.02691         0.004859     -0.002638     -0.004141
      4.96110      2.00136      4.98558        -0.005361     -0.004364     -0.005375
     13.66045     17.02347     13.82199        -0.000780      0.002914      0.009549
     13.73506      2.10679     13.72797         0.003572     -0.002150      0.002237
      5.05214     17.12669      4.90193         0.001230      0.001796     -0.007555
     13.69999     17.06887      4.94721        -0.003480     -0.000786     -0.007132
      5.03046      2.06995     13.76907        -0.004989     -0.002699      0.004216
     13.75483      5.16957     16.76098         0.000515      0.003235     -0.001096
      5.08417     13.98565      1.93513        -0.004920     -0.000412     -0.002976
      4.96053      5.08606      1.97044        -0.003454      0.000605     -0.002126
     13.67586     13.93295     16.83654         0.005728     -0.001035      0.001273
     13.70251     13.96049      1.95215         0.002655     -0.002811     -0.003603
      4.98808      5.11176     16.82937        -0.001389      0.001574      0.002065
      5.12004     13.94082     16.84317        -0.003819     -0.001591      0.001621
     13.80643      5.13330      2.01762         0.001823      0.001676     -0.000728
     15.84253     14.43463      4.57150        -0.001037      0.001344      0.002097
      2.86351      4.67278     14.18830        -0.001202     -0.001927      0.003410
      2.79278      4.60700      4.56841        -0.003407     -0.001359     -0.003344
     15.79682     14.38902     14.19810         0.000722      0.001422      0.000025
      2.98944     14.40476     14.21397         0.000451      0.001268     -0.001846
     16.00112      4.62630      4.58893         0.001311     -0.000339     -0.003465
     15.90948      4.70423     14.14780        -0.002337     -0.001479      0.001101
      2.92691     14.47825      4.53650         0.002714      0.000731      0.004582
      4.68321     16.13966     14.25929         0.001030      0.001529      0.003780
     14.25808      2.93476      4.58659         0.002042     -0.004584     -0.002052
      4.50843      2.88831      4.54376        -0.003576     -0.003289     -0.004584
     14.09755     16.11885     14.24325         0.000378      0.000056      0.003101
     14.18117      3.00055     14.16194        -0.000023     -0.002266      0.002690
      4.61209     16.22427      4.47794         0.004038     -0.001214     -0.001712
     14.14263     16.16762      4.52382        -0.001862     -0.001211     -0.000513
      4.57889      2.95657     14.21235        -0.002447     -0.003097      0.004118
     14.19537      4.72175     15.87098         0.000039     -0.000609     -0.002812
      4.63493     14.45482      2.81021        -0.000944      0.000902      0.005287
      4.50810      4.62474      2.84779        -0.004160     -0.000045      0.000241
     14.10505     14.38008     15.94047         0.003528     -0.002960     -0.001006
     14.13992     14.41634      2.83990         0.003936     -0.001630      0.004036
      4.55224      4.66627     15.93570        -0.002410     -0.000431     -0.001322
      4.68349     14.39599     15.95453        -0.002997      0.000045     -0.002286
     14.26050      4.67110      2.89348         0.001666     -0.001999      0.001513
     15.89035     16.20047      6.30598         0.000817      0.000404     -0.001605
      2.87181      2.90679     12.43890        -0.003316      0.000603      0.004054
      2.78315      2.82158      6.30147        -0.003572     -0.000585     -0.003533
     15.84952     16.15713     12.46745         0.003134      0.001908      0.003516
      2.94087     16.16696     12.47313        -0.001761      0.001556     -0.001213
     16.00906      2.83467      6.31562         0.003510      0.000889     -0.002077
     15.91807      2.92118     12.41704         0.002105      0.000734      0.002736
      2.86644     16.24980      6.26627         0.000192     -0.000156      0.002359
      6.41644     16.17845     16.03988        -0.002232     -0.003305      0.003737
     12.47713      2.94229      2.88404         0.001270      0.003186     -0.003773
      6.27183      2.87387      2.82025        -0.000299      0.002685     -0.006071
     12.37205     16.15911     16.02903         0.000656     -0.007220      0.003390
     12.43894      2.96813     15.90527         0.001276      0.003515      0.003225
      6.37184     16.23425      2.71930         0.002135     -0.006391      0.000422
     12.39500     16.18777      2.75819         0.000284     -0.009038     -0.002161
      6.30500      2.90488     15.97019        -0.000092      0.004429      0.005584
     15.94936      6.47035     15.89383        -0.003755      0.000098     -0.001998
      2.91283     12.66300      2.85533         0.000030      0.001171     -0.000865
      2.77948      6.40209      2.84806         0.001130     -0.001669      0.000199
     15.86026     12.62252     15.92772        -0.000733      0.001889     -0.000020
     15.88079     12.64104      2.86905        -0.000495      0.002151     -0.001131
      2.81301      6.43287     15.94095         0.001580     -0.001556      0.000124
      2.94128     12.62491     15.93337        -0.000380      0.000922      0.002150
     16.01740      6.41751      2.86427        -0.000290     -0.002859     -0.000062
     15.27816     15.59572      5.11775         0.002347     -0.000335     -0.000824
      3.44622      3.52908     13.62544        -0.001139     -0.002956      0.006899
      3.36572      3.45239      5.12094        -0.003848     -0.004540     -0.008797
     15.22974     15.54532     13.64626         0.006607      0.002322      0.004161
      3.55283     15.56295     13.66096        -0.003965      0.003592      0.002259
     15.41769      3.47965      5.14719         0.002961     -0.001236     -0.007049
     15.32639      3.55990     13.58682         0.001577     -0.000443      0.005383
      3.47979     15.64839      5.07570        -0.005701      0.004545     -0.005365
      5.24671     15.55750     15.40832         0.000280      0.001075      0.001039
     13.67987      3.52973      3.46096         0.003127     -0.000140      0.000071
      5.07779      3.47328      3.40772        -0.003428     -0.003327     -0.002744
     13.53579     15.53693     15.39228         0.003227      0.003274      0.001979
     13.61724      3.57961     15.30296         0.003068      0.001422      0.000565
      5.18911     15.62754      3.34226        -0.006023      0.001419     -0.003718
     13.57274     15.57757      3.38252         0.001711      0.001500     -0.001998
      5.12904      3.52295     15.36658        -0.002787     -0.000496      0.001793
     15.34165      5.28378     15.29121         0.000836     -0.001388     -0.000764
      3.50364     13.88050      3.40848        -0.000110      0.002533     -0.006682
      3.36551      5.19327      3.43010        -0.003243     -0.005115     -0.003703
     15.23701     13.80825     15.34279         0.001246      0.003267      0.003621
     15.27414     13.84509      3.43517         0.000048     -0.000354     -0.000440
      3.41773      5.24107     15.34413        -0.002453     -0.003055      0.001310
      3.55266     13.82130     15.35622         0.000445     -0.000548      0.003651
     15.42019      5.22062      3.45900         0.000397     -0.001976     -0.000396
     16.26911     17.50422      7.94437        -0.003677      0.002275     -0.000591
      2.54420      1.55552     10.84377         0.002424     -0.004818     -0.002286
      2.45966      1.47390      7.90785         0.002632     -0.004817      0.000711
     16.25826     17.49028     10.86927        -0.002541      0.003671      0.000437
      2.54436     17.48985     10.86387         0.004798      0.003720     -0.000017
     16.35187      1.46151      7.89989        -0.001133     -0.005844      0.000777
     16.25986      1.55750     10.83434        -0.002570     -0.004110     -0.001981
      2.50516     17.52861      7.92482         0.004782      0.001325     -0.000611
      8.05466     16.56656     17.33585         0.014338     -0.005102      0.009205
     10.83246      2.59444      1.60528         0.000743     -0.003344      0.002881
      7.92233      2.52474      1.54033         0.000448     -0.003514      0.003476
     10.77115     16.56653     17.35249         0.001068      0.001130     -0.007335
     10.83768      2.57877     17.22878         0.000507     -0.005219     -0.001625
      8.03464     16.59238      1.44711         0.015628     -0.006717     -0.009004
     10.77251     16.57407      1.45573        -0.000982      0.000388      0.007642
      7.93731      2.53351     17.26814         0.000969     -0.002051     -0.003968
     17.25707      8.10727     16.25727         0.000702      0.002943      0.000809
      1.60160     11.02746      2.55523        -0.001733     -0.001387     -0.002011
      1.51978      8.08077      2.52989        -0.001732      0.002180     -0.002007
     17.21749     11.03173     16.27466         0.002822     -0.000773      0.002849
     17.21789     11.02879      2.54711         0.003039     -0.001199     -0.002274
      1.51024      8.07431     16.29572        -0.001158      0.001170      0.002543
      1.60690     11.01275     16.26234        -0.002075     -0.001724      0.001806
     17.28202      8.09157      2.53690         0.001752      0.002297     -0.001363
     17.20230     16.52664     10.87287        -0.000280     -0.002607      0.002349
      1.50084      2.41858      7.93638        -0.000936      0.002173     -0.000584
      1.57424      2.48993     10.82617        -0.000875      0.002273      0.001221
     17.22785     16.55390      7.92706        -0.002327     -0.003785     -0.000698
     17.29634      2.42028      7.94506        -0.000192      0.003697      0.000070
      1.60975     16.51642     10.85730         0.001727     -0.003323      0.001601
      1.53298     16.59340      7.89177         0.001940     -0.002886     -0.002595
     17.24358      2.47739     10.83220         0.002431      0.001723      0.001745
     16.37218      8.04395      1.54305         0.005549     -0.001053      0.004594
      2.55143     10.99224     17.22487        -0.002578      0.004236     -0.003860
      2.46299      8.06722     17.25000        -0.004761     -0.000627     -0.003526
     16.24891     10.97926      1.61015         0.003043      0.003135      0.004582
      2.55971     10.99145      1.60629        -0.002253      0.003358      0.004471
     16.31836      8.08557     17.22587         0.004609      0.000054     -0.004724
     16.26513     11.00029     17.22836         0.003895      0.002089     -0.002981
      2.45041      8.05258      1.55489        -0.004690     -0.000031      0.003820
      7.96759     17.59387      2.35349        -0.007524      0.011750      0.004668
     10.84157      1.62981     16.27162        -0.000695     -0.006312      0.004576
      7.90685      1.56001     16.33612         0.001713     -0.005358      0.005174
     10.80924     17.54970      2.39202         0.008297      0.008939      0.004118
     10.80686     17.54077     16.41550         0.009769      0.007210     -0.003264
      7.90989      1.56788      2.48939         0.000065     -0.005498     -0.005016
     10.85168      1.63109      2.54807        -0.001164     -0.007249     -0.004908
      7.97983     17.57175     16.43417        -0.007414      0.012385     -0.002515
     15.42628     17.30648      6.93730         0.002878      0.001770      0.001715
      3.36977      1.79591     11.84841        -0.002020     -0.003706      0.001396
      3.27310      1.70178      6.88530        -0.002740     -0.005612     -0.001157
     15.40267     17.27918     11.85727         0.005450      0.004120      0.000791
      3.38640     17.29104     11.86610        -0.004049      0.005134      0.001621
     15.53606      1.69612      6.87858         0.004250     -0.006382     -0.001205
     15.41718      1.81454     11.82042         0.000729     -0.003753     -0.000384
      3.34631     17.33661      6.91682        -0.003974      0.004304     -0.000705
      7.08543     15.68728     17.11617        -0.004313      0.000009     -0.006927
     11.84091      3.42633      1.79589         0.000658      0.002846     -0.000210
      6.90303      3.35060      1.72407         0.000013      0.005221     -0.000407
     11.74052     15.69416     17.13565         0.003053      0.000902     -0.004857
     11.82908      3.42722     17.01981         0.001651      0.003037     -0.001084
      7.04265     15.73359      1.64927        -0.007921      0.003469      0.006022
     11.75496     15.71359      1.66118         0.004130      0.000332      0.005473
      6.94265      3.38331     17.06243         0.002356      0.005600     -0.001693
     17.04961      7.10152     15.41577        -0.000354      0.003259      0.004931
      1.80298     12.06644      3.34831        -0.001537     -0.001851     -0.003846
      1.70295      7.05323      3.34854        -0.001350      0.001499     -0.006952
     16.98454     12.03926     15.44944         0.003790     -0.001032      0.006511
     17.00751     12.06207      3.34608         0.002404     -0.001692     -0.002889
      1.70585      7.05426     15.46800        -0.001321      0.001350      0.007129
      1.83096     12.02646     15.44305        -0.002559     -0.001722      0.002838
     17.08306      7.08134      3.37258        -0.001099      0.003760     -0.004153
     16.96642     15.68217     11.86431         0.003803     -0.000002      0.007831
      1.67948      3.27097      6.93862        -0.005069      0.001681     -0.008313
      1.75859      3.34657     11.81475        -0.003637      0.001474      0.005572
     17.01444     15.73148      6.90571         0.001487     -0.003098     -0.003868
     17.10584      3.28791      6.96309         0.003816      0.003020     -0.005367
      1.83857     15.67837     11.85542        -0.004738     -0.002029      0.006352
      1.73552     15.78600      6.85572        -0.004880      0.000656     -0.007641
     17.05086      3.34133     11.81358         0.004491      0.003250      0.005640
     15.57390      6.99821      1.72318         0.003307     -0.003789      0.003154
      3.39662     11.99270     17.03878        -0.001601      0.004179     -0.001631
      3.28580      7.04698     17.05189        -0.002194     -0.002288     -0.002296
     15.40201     11.97836      1.79228         0.002428      0.002498      0.001070
      3.39083     12.00603      1.77498        -0.002838      0.004128      0.001827
     15.49315      7.06641     17.02268         0.002227     -0.003183     -0.003193
     15.40561     11.98619     17.03133         0.005103      0.005235     -0.001199
      3.24661      7.00674      1.73010        -0.004126     -0.004461      0.001705
      6.92803     17.38934      3.15130        -0.003972      0.007137     -0.001096
     11.83694      1.85328     15.43101        -0.003983     -0.002846      0.007354
      6.88566      1.76858     15.51447         0.004520     -0.003262      0.008884
     11.81941     17.32400      3.21241        -0.004715      0.010515     -0.003478
     11.80316     17.30252     15.58251        -0.005635      0.009632      0.004735
      6.87969      1.76309      3.30068         0.003333     -0.004162     -0.009063
     11.87519      1.82877      3.36093        -0.003372     -0.002703     -0.006704
      6.95347     17.34871     15.62169        -0.003021      0.006661     -0.002398
     -0.00341     19.03938      9.43566         0.000393     -0.003346     -0.000845
      9.41819      0.08490      0.03255         0.004186     -0.000416      0.000046
      0.00845      9.59134      0.03451         0.000145      0.001528      0.000327
 -----------------------------------------------------------------------------------
    total drift:                               -0.000033     -0.001783     -0.000927


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1583.18879057 eV

  energy  without entropy=    -1583.18879057  energy(sigma->0) =    -1583.18879057
 


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


    POTLOK:  cpu time    0.7309: real time    0.7311


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


 stress matrix after NEB project (eV)
     -0.08116      0.01312      0.00028
      0.01312      0.07109     -0.00856
      0.00028     -0.00856      0.01995
  FORCES: max atom, RMS     0.022813    0.006456
  FORCE total and by dimension    0.093552    0.020778
  Stress total and by dimension    0.111935    0.081157
 writing wavefunctions
     LOOP+:  cpu time  138.7593: real time  139.4956
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   5.945   0.000   5.947
  2        0.002   5.945   0.000   5.948
  3        0.002   5.945   0.000   5.947
  4        0.141   0.146   0.052   0.339
  5        0.141   0.147   0.052   0.340
  6        0.146   0.156   0.056   0.358
  7        0.141   0.145   0.051   0.338
  8        0.141   0.146   0.052   0.339
  9        0.138   0.140   0.049   0.327
 10        0.147   0.158   0.057   0.362
 11        0.143   0.149   0.053   0.344
 12        0.143   0.149   0.053   0.345
 13        0.142   0.152   0.055   0.349
 14        0.142   0.151   0.054   0.347
 15        0.378   0.499   6.242   7.120
 16        0.637   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        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.636   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.773   0.000   2.642
 41        0.869   1.771   0.000   2.640
 42        0.868   1.771   0.000   2.639
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.641
 45        0.868   1.771   0.000   2.639
 46        0.868   1.772   0.000   2.640
 47        0.870   1.772   0.000   2.642
 48        0.867   1.768   0.000   2.635
 49        0.871   1.776   0.000   2.648
 50        0.871   1.777   0.000   2.647
 51        0.868   1.767   0.000   2.635
 52        0.872   1.775   0.000   2.647
 53        0.867   1.767   0.000   2.634
 54        0.867   1.768   0.000   2.635
 55        0.871   1.777   0.000   2.648
 56        0.869   1.773   0.000   2.641
 57        0.869   1.770   0.000   2.638
 58        0.869   1.772   0.000   2.640
 59        0.869   1.771   0.000   2.640
 60        0.869   1.769   0.000   2.638
 61        0.868   1.772   0.000   2.641
 62        0.868   1.771   0.000   2.639
 63        0.869   1.771   0.000   2.641
 64        0.873   1.764   0.000   2.637
 65        0.875   1.780   0.000   2.655
 66        0.875   1.777   0.000   2.652
 67        0.873   1.768   0.000   2.641
 68        0.872   1.770   0.000   2.642
 69        0.875   1.775   0.000   2.650
 70        0.875   1.778   0.000   2.653
 71        0.873   1.766   0.000   2.639
 72        0.872   1.763   0.000   2.635
 73        0.875   1.781   0.000   2.656
 74        0.875   1.777   0.000   2.652
 75        0.872   1.767   0.000   2.638
 76        0.875   1.779   0.000   2.654
 77        0.872   1.766   0.000   2.637
 78        0.871   1.769   0.000   2.640
 79        0.875   1.775   0.000   2.651
 80        0.875   1.768   0.000   2.643
 81        0.873   1.777   0.000   2.650
 82        0.874   1.773   0.000   2.647
 83        0.874   1.773   0.000   2.647
 84        0.874   1.775   0.000   2.648
 85        0.874   1.771   0.000   2.645
 86        0.874   1.774   0.000   2.648
 87        0.874   1.770   0.000   2.644
 88        0.860   1.783   0.000   2.643
 89        0.864   1.788   0.000   2.652
 90        0.863   1.788   0.000   2.651
 91        0.861   1.782   0.000   2.643
 92        0.861   1.780   0.000   2.641
 93        0.863   1.789   0.000   2.652
 94        0.864   1.789   0.000   2.652
 95        0.860   1.780   0.000   2.640
 96        0.860   1.781   0.000   2.641
 97        0.864   1.789   0.000   2.653
 98        0.863   1.788   0.000   2.652
 99        0.861   1.781   0.000   2.642
100        0.864   1.790   0.000   2.653
101        0.860   1.778   0.000   2.638
102        0.861   1.779   0.000   2.639
103        0.863   1.790   0.000   2.653
104        0.861   1.786   0.000   2.647
105        0.863   1.783   0.000   2.645
106        0.862   1.782   0.000   2.643
107        0.862   1.786   0.000   2.648
108        0.862   1.784   0.000   2.646
109        0.861   1.784   0.000   2.645
110        0.862   1.784   0.000   2.646
111        0.861   1.784   0.000   2.645
112        1.267   2.571   0.000   3.838
113        1.264   2.583   0.000   3.847
114        1.267   2.573   0.000   3.840
115        1.263   2.584   0.000   3.847
116        1.263   2.581   0.000   3.845
117        1.267   2.572   0.000   3.838
118        1.264   2.585   0.000   3.848
119        1.267   2.572   0.000   3.839
120        1.254   2.573   0.000   3.827
121        1.265   2.586   0.000   3.852
122        1.268   2.577   0.000   3.845
123        1.251   2.582   0.000   3.833
124        1.265   2.588   0.000   3.852
125        1.254   2.571   0.000   3.825
126        1.251   2.580   0.000   3.831
127        1.268   2.579   0.000   3.846
128        1.267   2.572   0.000   3.838
129        1.264   2.581   0.000   3.845
130        1.267   2.571   0.000   3.838
131        1.263   2.585   0.000   3.848
132        1.263   2.582   0.000   3.845
133        1.267   2.570   0.000   3.836
134        1.264   2.583   0.000   3.846
135        1.267   2.573   0.000   3.840
136        1.263   2.581   0.000   3.844
137        1.268   2.581   0.000   3.849
138        1.265   2.589   0.000   3.854
139        1.266   2.567   0.000   3.833
140        1.268   2.582   0.000   3.850
141        1.263   2.579   0.000   3.842
142        1.266   2.565   0.000   3.831
143        1.265   2.590   0.000   3.855
144        1.267   2.572   0.000   3.838
145        1.264   2.584   0.000   3.848
146        1.267   2.575   0.000   3.842
147        1.264   2.584   0.000   3.848
148        1.264   2.582   0.000   3.847
149        1.267   2.574   0.000   3.841
150        1.264   2.586   0.000   3.850
151        1.267   2.574   0.000   3.840
152        1.267   2.572   0.000   3.840
153        1.264   2.584   0.000   3.848
154        1.267   2.571   0.000   3.838
155        1.265   2.582   0.000   3.846
156        1.265   2.583   0.000   3.848
157        1.267   2.573   0.000   3.840
158        1.264   2.583   0.000   3.847
159        1.267   2.571   0.000   3.838
160        1.279   2.562   0.000   3.840
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.843
163        1.278   2.565   0.000   3.843
164        1.278   2.566   0.000   3.844
165        1.279   2.563   0.000   3.841
166        1.279   2.566   0.000   3.845
167        1.279   2.563   0.000   3.842
168        1.277   2.560   0.000   3.837
169        1.279   2.570   0.000   3.849
170        1.279   2.568   0.000   3.847
171        1.277   2.564   0.000   3.841
172        1.279   2.570   0.000   3.849
173        1.277   2.559   0.000   3.836
174        1.277   2.564   0.000   3.841
175        1.279   2.568   0.000   3.847
176        1.279   2.562   0.000   3.841
177        1.279   2.566   0.000   3.845
178        1.279   2.564   0.000   3.842
179        1.278   2.566   0.000   3.844
180        1.278   2.566   0.000   3.845
181        1.279   2.562   0.000   3.841
182        1.279   2.566   0.000   3.845
183        1.279   2.564   0.000   3.842
184        1.278   2.564   0.000   3.842
185        1.279   2.568   0.000   3.848
186        1.279   2.570   0.000   3.850
187        1.278   2.560   0.000   3.839
188        1.279   2.568   0.000   3.848
189        1.279   2.564   0.000   3.842
190        1.278   2.560   0.000   3.838
191        1.279   2.570   0.000   3.849
192        1.279   2.563   0.000   3.842
193        1.279   2.567   0.000   3.846
194        1.279   2.565   0.000   3.844
195        1.279   2.566   0.000   3.846
196        1.279   2.567   0.000   3.846
197        1.279   2.564   0.000   3.842
198        1.279   2.567   0.000   3.846
199        1.279   2.565   0.000   3.844
200        1.278   2.568   0.000   3.847
201        1.279   2.567   0.000   3.846
202        1.279   2.563   0.000   3.842
203        1.279   2.570   0.000   3.849
204        1.279   2.570   0.000   3.849
205        1.279   2.565   0.000   3.844
206        1.279   2.568   0.000   3.846
207        1.278   2.567   0.000   3.845
208        1.589   3.625   0.000   5.214
209        1.592   3.620   0.000   5.212
210        1.589   3.625   0.000   5.214
------------------------------------------------
tot      206.577 406.770   6.825 620.173
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.001   0.000   0.002
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000  -0.000   0.000  -0.000
 11       -0.000  -0.000   0.000  -0.000
 12        0.000  -0.000  -0.000  -0.000
 13        0.000  -0.000  -0.000  -0.000
 14        0.000  -0.000  -0.000  -0.000
 15        0.044   0.013   1.887   1.944
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.001   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.001   0.000   0.001
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.002   0.000   0.002
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000   0.003   0.000   0.002
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.002   0.000   0.002
 78       -0.000   0.002   0.000   0.002
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.000   0.000  -0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000  -0.000   0.000  -0.000
114        0.000  -0.000   0.000  -0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000  -0.000   0.000  -0.000
118        0.000  -0.000   0.000  -0.000
119        0.000   0.000   0.000   0.000
120       -0.004  -0.013   0.000  -0.017
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.004  -0.015   0.000  -0.019
124        0.000   0.000   0.000   0.000
125       -0.004  -0.013   0.000  -0.017
126       -0.004  -0.014   0.000  -0.018
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000   0.000   0.000   0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000   0.000   0.000   0.000
141       -0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145        0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152       -0.001  -0.004   0.000  -0.004
153       -0.000   0.000   0.000   0.000
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.001   0.000  -0.001
156       -0.000  -0.000   0.000  -0.001
157       -0.000   0.000   0.000   0.000
158       -0.000   0.000   0.000   0.000
159       -0.001  -0.004   0.000  -0.004
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000  -0.004   0.000  -0.003
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.000  -0.003   0.000  -0.002
172        0.000   0.000   0.000   0.000
173        0.000  -0.004   0.000  -0.004
174        0.000  -0.003   0.000  -0.003
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000   0.000   0.000   0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197        0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000  -0.003   0.000  -0.003
201       -0.000   0.000   0.000   0.000
202       -0.000   0.000   0.000  -0.000
203        0.000  -0.001   0.000  -0.001
204        0.000  -0.001   0.000  -0.001
205       -0.000   0.000   0.000  -0.000
206       -0.000   0.000   0.000   0.000
207        0.000  -0.003   0.000  -0.003
208       -0.000  -0.000   0.000  -0.000
209        0.003   0.025   0.000   0.028
210       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot        0.031  -0.033   1.888   1.885
 

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

   base      :      30000. kBytes
   nonl-proj :      39617. kBytes
   fftplans  :      14052. kBytes
   grid      :      51853. kBytes
   one-center:        326. kBytes
   wavefun   :      47484. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      247.557
                            User time (sec):      244.736
                          System time (sec):        2.821
                         Elapsed time (sec):      250.012
  
                   Maximum memory used (kb):      437124.
                   Average memory used (kb):           0.
  
                          Minor page faults:       149729
                          Major page faults:            9
                 Voluntary context switches:        10998
