 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.24  02:24:23
 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 Cd 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 Cd 06Sep2000                  
   VRHFIN =Cd : s2 d10                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1293.1815 eV,   95.0462 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cd 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =  112.411; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)           
   ENMAX  =  274.336; ENMIN  =  205.752 eV                                      
   RCLOC  =    2.054    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  456.106                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.358    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.450    radius for radial grids                                 
   RDEPT  =    1.955    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -26519.7817   2.0000                                         
     2  0  0.50     -3936.9612   2.0000                                         
     2  1  1.50     -3532.2230   6.0000                                         
     3  0  0.50      -733.7908   2.0000                                         
     3  1  1.50      -601.0792   6.0000                                         
     3  2  2.50      -393.5307  10.0000                                         
     4  0  0.50      -105.8977   2.0000                                         
     4  1  1.50       -66.9488   6.0000                                         
     4  2  2.50       -11.7331  10.0000                                         
     5  0  0.50        -5.6592   2.0000                                         
     5  1  0.50        -1.3606   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -11.7331479     23  2.300                                             
     2    -13.0937305     23  2.300                                             
     0     -5.6591502     23  2.300                                             
     0     -1.5561433     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1      8.3548275     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 Cd 06Sep2000                  :
 energy of atom  3       EATOM=-1293.1815
 kinetic energy error for atom=    0.0062 (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 Cd  H  C  N Cl                    
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.981  0.984  0.367-
   2  0.367  0.983  0.987-
   3  0.984  0.365  0.981-
   4  0.865  0.003  0.503- 118 2.11 115 2.12 112 2.17 117 2.18 208 2.58   9 3.62
   5  0.138  0.004  0.504- 113 2.11 116 2.12 119 2.14 114 2.14 208 2.60  10 3.64
   6  0.504  0.139  0.003- 124 2.13 121 2.13 122 2.15 127 2.16 209 2.54  13 3.65
   7  0.001  0.501  0.867- 134 2.10 131 2.11 128 2.17 133 2.19 210 2.57  11 3.64
   8  0.002  0.504  0.139- 129 2.11 132 2.12 135 2.14 130 2.14 210 2.59  12 3.65
   9  0.999  0.866  0.502- 141 2.10 136 2.11 139 2.15 142 2.18 208 2.59   4 3.62
  10  0.003  0.141  0.505- 138 2.13 143 2.13 140 2.15 137 2.16 208 2.59   5 3.64
  11  0.865  0.503  0.002- 147 2.11 150 2.12 149 2.16 144 2.18 210 2.59   7 3.64
  12  0.139  0.505  0.003- 148 2.12 145 2.12 151 2.15 146 2.15 210 2.60   8 3.65
  13  0.503  0.003  0.140- 158 2.12 152 2.13 155 2.14 157 2.15 209 2.62   6 3.65
  14  0.502  0.999  0.867- 153 2.12 156 2.12 159 2.18 154 2.19 209 2.59
  15  0.499  0.857  0.004- 126 2.21 123 2.26 120 2.27 125 2.48 209 2.78
  16  0.891  0.731  0.271-  40 1.09
  17  0.111  0.271  0.736-  41 1.09
  18  0.105  0.266  0.266-  42 1.09
  19  0.892  0.729  0.728-  43 1.09
  20  0.112  0.723  0.723-  44 1.09
  21  0.898  0.269  0.267-  45 1.09
  22  0.889  0.272  0.731-  46 1.09
  23  0.108  0.731  0.274-  47 1.09
  24  0.272  0.887  0.722-  48 1.09
  25  0.735  0.109  0.272-  49 1.09
  26  0.264  0.103  0.264-  50 1.09
  27  0.729  0.889  0.728-  51 1.09
  28  0.726  0.113  0.726-  52 1.09
  29  0.269  0.894  0.279-  53 1.09
  30  0.728  0.890  0.273-  54 1.09
  31  0.269  0.107  0.737-  55 1.09
  32  0.727  0.272  0.890-  56 1.09
  33  0.271  0.735  0.115-  57 1.09
  34  0.264  0.265  0.104-  58 1.09
  35  0.729  0.726  0.887-  59 1.09
  36  0.725  0.724  0.116-  60 1.09
  37  0.269  0.266  0.900-  61 1.09
  38  0.271  0.728  0.886-  62 1.09
  39  0.735  0.269  0.110-  63 1.09
  40  0.843  0.753  0.249-  16 1.09  88 1.40 108 1.40
  41  0.157  0.246  0.760-  17 1.09 109 1.40  89 1.40
  42  0.151  0.242  0.242-  18 1.09 106 1.40  90 1.40
  43  0.844  0.752  0.751-  19 1.09 107 1.40  91 1.40
  44  0.159  0.747  0.746-  20 1.09  92 1.40 110 1.40
  45  0.850  0.246  0.245-  21 1.09  93 1.40 111 1.40
  46  0.841  0.249  0.753-  22 1.09 104 1.40  94 1.40
  47  0.156  0.755  0.252-  23 1.09  95 1.40 105 1.40
  48  0.249  0.839  0.746-  24 1.09  96 1.40  92 1.40
  49  0.758  0.156  0.248-  25 1.09  97 1.40  93 1.40
  50  0.241  0.150  0.241-  26 1.09  98 1.40  90 1.40
  51  0.752  0.842  0.751-  27 1.09  99 1.40  91 1.40
  52  0.750  0.160  0.750-  28 1.09 100 1.40  94 1.40
  53  0.247  0.846  0.255-  29 1.09 101 1.40  95 1.40
  54  0.751  0.842  0.251-  30 1.09  88 1.40 102 1.40
  55  0.247  0.154  0.760-  31 1.09 103 1.40  89 1.40
  56  0.750  0.249  0.842-  32 1.09 104 1.40 100 1.40
  57  0.248  0.757  0.163-  33 1.09 101 1.40 105 1.40
  58  0.241  0.241  0.151-  34 1.09 106 1.40  98 1.40
  59  0.753  0.750  0.841-  35 1.09 107 1.40  99 1.40
  60  0.749  0.749  0.162-  36 1.09 102 1.40 108 1.40
  61  0.246  0.244  0.852-  37 1.09 109 1.40 103 1.40
  62  0.248  0.750  0.838-  38 1.09 110 1.40  96 1.40
  63  0.758  0.246  0.157-  39 1.09 111 1.40  97 1.40
  64  0.846  0.847  0.340- 160 1.36 187 1.36  88 1.46
  65  0.156  0.155  0.665- 161 1.35 186 1.35  89 1.46
  66  0.150  0.150  0.336- 162 1.35 185 1.36  90 1.47
  67  0.846  0.846  0.660- 184 1.35 163 1.35  91 1.46
  68  0.157  0.841  0.654- 189 1.35 164 1.35  92 1.46
  69  0.854  0.153  0.338- 165 1.35 188 1.36  93 1.46
  70  0.844  0.158  0.659- 166 1.35 191 1.35  94 1.46
  71  0.150  0.851  0.342- 190 1.35 167 1.36  95 1.46
  72  0.338  0.845  0.841- 168 1.35 207 1.36  96 1.46
  73  0.664  0.155  0.157- 206 1.35 169 1.35  97 1.46
  74  0.334  0.149  0.149- 205 1.35 170 1.36  98 1.47
  75  0.660  0.843  0.843- 171 1.35 204 1.35  99 1.46
  76  0.657  0.157  0.843- 201 1.35 172 1.35 100 1.46
  77  0.335  0.855  0.160- 173 1.35 200 1.36 101 1.46
  78  0.655  0.841  0.162- 174 1.35 203 1.35 102 1.46
  79  0.336  0.149  0.856- 202 1.35 175 1.36 103 1.46
  80  0.845  0.340  0.847- 176 1.35 197 1.36 104 1.46
  81  0.156  0.663  0.159- 177 1.35 196 1.35 105 1.46
  82  0.150  0.336  0.150- 178 1.35 199 1.35 106 1.46
  83  0.847  0.659  0.845- 179 1.35 198 1.35 107 1.46
  84  0.844  0.658  0.158- 195 1.35 180 1.35 108 1.46
  85  0.153  0.336  0.855- 181 1.35 194 1.36 109 1.46
  86  0.157  0.656  0.841- 182 1.35 193 1.35 110 1.46
  87  0.854  0.336  0.151- 192 1.35 183 1.36 111 1.46
  88  0.813  0.813  0.279-  54 1.40  40 1.40  64 1.46
  89  0.187  0.186  0.729-  41 1.40  55 1.40  65 1.46
  90  0.181  0.181  0.272-  42 1.40  50 1.40  66 1.47
  91  0.813  0.812  0.721-  51 1.40  43 1.40  67 1.46
  92  0.189  0.808  0.716-  44 1.40  48 1.40  68 1.46
  93  0.820  0.186  0.277-  45 1.40  49 1.40  69 1.46
  94  0.811  0.190  0.721-  46 1.40  52 1.40  70 1.46
  95  0.185  0.816  0.283-  53 1.40  47 1.40  71 1.46
  96  0.278  0.810  0.807-  48 1.40  62 1.40  72 1.46
  97  0.727  0.187  0.188-  63 1.40  49 1.40  73 1.46
  98  0.271  0.180  0.181-  58 1.40  50 1.40  74 1.47
  99  0.722  0.811  0.810-  51 1.40  59 1.40  75 1.46
 100  0.719  0.189  0.811-  52 1.40  56 1.40  76 1.46
 101  0.277  0.817  0.194-  53 1.40  57 1.40  77 1.46
 102  0.719  0.810  0.192-  54 1.40  60 1.40  78 1.46
 103  0.276  0.183  0.822-  61 1.40  55 1.40  79 1.46
 104  0.811  0.279  0.813-  56 1.40  46 1.40  80 1.46
 105  0.188  0.725  0.192-  57 1.40  47 1.40  81 1.46
 106  0.181  0.272  0.181-  58 1.40  42 1.40  82 1.46
 107  0.814  0.721  0.811-  59 1.40  43 1.40  83 1.46
 108  0.811  0.721  0.191-  60 1.40  40 1.40  84 1.46
 109  0.187  0.275  0.821-  61 1.40  41 1.40  85 1.46
 110  0.189  0.718  0.807-  62 1.40  44 1.40  86 1.46
 111  0.820  0.276  0.185-  63 1.40  45 1.40  87 1.46
 112  0.867  0.920  0.423- 160 1.33 139 1.36   4 2.17
 113  0.136  0.086  0.580- 161 1.32 138 1.35   5 2.11
 114  0.132  0.084  0.424- 162 1.33 137 1.35   5 2.14
 115  0.867  0.919  0.577- 163 1.32 136 1.35   4 2.12
 116  0.136  0.915  0.573- 164 1.32 141 1.35   5 2.12
 117  0.881  0.078  0.417- 165 1.33 140 1.35   4 2.18
 118  0.864  0.090  0.573- 166 1.32 143 1.35   4 2.11
 119  0.130  0.926  0.423- 167 1.32 142 1.35   5 2.14
 120  0.416  0.869  0.918- 168 1.32 159 1.35  15 2.27
 121  0.579  0.136  0.087- 169 1.32 158 1.35   6 2.13
 122  0.423  0.135  0.083- 170 1.32 157 1.35   6 2.15
 123  0.577  0.863  0.914- 171 1.32 156 1.35  15 2.26
 124  0.574  0.137  0.916- 172 1.32 153 1.35   6 2.13
 125  0.401  0.897  0.081- 173 1.34 152 1.35  15 2.48
 126  0.565  0.856  0.100- 174 1.32 155 1.35  15 2.21
 127  0.422  0.131  0.926- 175 1.32 154 1.35   6 2.16
 128  0.919  0.421  0.872- 176 1.33 149 1.36   7 2.17
 129  0.085  0.579  0.136- 177 1.32 148 1.35   8 2.11
 130  0.082  0.423  0.133- 178 1.32 151 1.35   8 2.14
 131  0.919  0.576  0.868- 179 1.32 150 1.35   7 2.11
 132  0.916  0.575  0.137- 180 1.32 147 1.35   8 2.12
 133  0.077  0.415  0.883- 181 1.33 146 1.35   7 2.19
 134  0.087  0.571  0.864- 182 1.32 145 1.35   7 2.10
 135  0.925  0.421  0.132- 183 1.32 144 1.35   8 2.14
 136  0.918  0.870  0.578- 184 1.32 115 1.35   9 2.11
 137  0.083  0.135  0.424- 185 1.33 114 1.35  10 2.16
 138  0.086  0.138  0.580- 186 1.32 113 1.35  10 2.13
 139  0.917  0.868  0.424- 187 1.32 112 1.36   9 2.15
 140  0.925  0.135  0.423- 188 1.32 117 1.35  10 2.15
 141  0.087  0.863  0.569- 189 1.32 116 1.35   9 2.10
 142  0.072  0.884  0.415- 190 1.34 119 1.35   9 2.18
 143  0.916  0.139  0.576- 191 1.32 118 1.35  10 2.13
 144  0.881  0.416  0.076- 192 1.33 135 1.35  11 2.18
 145  0.136  0.575  0.916- 193 1.32 134 1.35  12 2.12
 146  0.134  0.422  0.925- 194 1.32 133 1.35  12 2.15
 147  0.864  0.573  0.089- 195 1.32 132 1.35  11 2.11
 148  0.136  0.580  0.086- 196 1.32 129 1.35  12 2.12
 149  0.866  0.424  0.920- 197 1.32 128 1.36  11 2.16
 150  0.869  0.578  0.918- 198 1.32 131 1.35  11 2.12
 151  0.132  0.424  0.082- 199 1.33 130 1.35  12 2.15
 152  0.420  0.926  0.143- 200 1.32 125 1.35  13 2.13
 153  0.571  0.087  0.864- 201 1.32 124 1.35  14 2.12
 154  0.415  0.073  0.883- 202 1.33 127 1.35  14 2.19
 155  0.572  0.913  0.141- 203 1.32 126 1.35  13 2.14
 156  0.577  0.915  0.866- 204 1.32 123 1.35  14 2.12
 157  0.422  0.082  0.130- 205 1.33 122 1.35  13 2.15
 158  0.578  0.086  0.138- 206 1.32 121 1.35  13 2.12
 159  0.422  0.916  0.865- 207 1.32 120 1.35  14 2.18
 160  0.823  0.908  0.371- 112 1.33  64 1.36
 161  0.180  0.096  0.633- 113 1.32  65 1.35
 162  0.175  0.092  0.369- 114 1.33  66 1.35
 163  0.822  0.906  0.628- 115 1.32  67 1.35
 164  0.180  0.903  0.625- 116 1.32  68 1.35
 165  0.837  0.088  0.364- 117 1.33  69 1.35
 166  0.818  0.101  0.624- 118 1.32  70 1.35
 167  0.179  0.906  0.378- 119 1.32  71 1.36
 168  0.364  0.824  0.905- 120 1.32  72 1.35
 169  0.632  0.180  0.098- 121 1.32  73 1.35
 170  0.369  0.178  0.093- 122 1.32  74 1.36
 171  0.628  0.817  0.902- 123 1.32  75 1.35
 172  0.627  0.181  0.904- 124 1.32  76 1.35
 173  0.348  0.852  0.091- 125 1.34  77 1.35
 174  0.616  0.810  0.111- 126 1.32  78 1.35
 175  0.373  0.178  0.910- 127 1.32  79 1.36
 176  0.907  0.369  0.827- 128 1.33  80 1.35
 177  0.097  0.630  0.182- 129 1.32  81 1.35
 178  0.092  0.369  0.175- 130 1.32  82 1.35
 179  0.906  0.627  0.821- 131 1.32  83 1.35
 180  0.905  0.628  0.181- 132 1.32  84 1.35
 181  0.088  0.361  0.838- 133 1.33  85 1.35
 182  0.099  0.621  0.817- 134 1.32  86 1.35
 183  0.909  0.373  0.179- 135 1.32  87 1.36
 184  0.906  0.823  0.629- 136 1.32  67 1.35
 185  0.093  0.177  0.369- 137 1.33  66 1.36
 186  0.098  0.181  0.633- 138 1.32  65 1.35
 187  0.904  0.822  0.373- 139 1.32  64 1.36
 188  0.909  0.182  0.373- 140 1.32  69 1.36
 189  0.100  0.815  0.619- 141 1.32  68 1.35
 190  0.084  0.837  0.364- 142 1.34  71 1.35
 191  0.904  0.182  0.629- 143 1.32  70 1.35
 192  0.836  0.362  0.087- 144 1.33  87 1.35
 193  0.180  0.628  0.903- 145 1.32  86 1.35
 194  0.182  0.374  0.909- 146 1.32  85 1.36
 195  0.819  0.624  0.101- 147 1.32  84 1.35
 196  0.181  0.632  0.100- 148 1.32  81 1.35
 197  0.819  0.374  0.905- 149 1.32  80 1.36
 198  0.824  0.629  0.905- 150 1.32  83 1.35
 199  0.175  0.369  0.092- 151 1.33  82 1.35
 200  0.379  0.901  0.194- 152 1.32  77 1.36
 201  0.623  0.099  0.818- 153 1.32  76 1.35
 202  0.361  0.084  0.839- 154 1.33  79 1.35
 203  0.629  0.905  0.181- 155 1.32  78 1.35
 204  0.629  0.904  0.821- 156 1.32  75 1.35
 205  0.366  0.089  0.172- 157 1.33  74 1.35
 206  0.631  0.097  0.183- 158 1.32  73 1.35
 207  0.374  0.902  0.816- 159 1.32  72 1.36
 208  0.001  0.004  0.509-   4 2.58  10 2.59   9 2.59   5 2.60
 209  0.511  0.004  0.003-   6 2.54  14 2.59  13 2.62  15 2.78
 210  0.002  0.508  0.002-   7 2.57  11 2.59   8 2.59  12 2.60
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    540
   number of dos      NEDOS =    301   number of ions     NIONS =    210
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18393
   dimension x,y,z NGX =   144 NGY =  140 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  280 NGZF=  288
   support grid    NGXF=   288 NGYF=  280 NGZF=  288
   ions per type =               3  11   1  24  72  96   3
 NGX,Y,Z   is equivalent  to a cutoff of  12.62, 12.37, 12.61 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.24, 24.73, 25.22 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.27 34.99 35.30*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=  -0.822E-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 24.30112.41  1.00 12.01 14.00 35.45
  Ionic Valenz
   ZVAL   =   7.00  2.00 12.00  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 =     868.0000    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.               =      32.27       217.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.825192  1.559387  9.264783  0.680942
  Thomas-Fermi vector in A             =   1.937008
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          106
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     6777.64
      direct lattice vectors                 reciprocal lattice vectors
    18.969058577 -0.005830816 -0.005188077     0.052717438  0.000016372  0.000014421
    -0.005845242 18.820451116  0.001591751     0.000016331  0.053133695 -0.000004346
    -0.005193890  0.001554426 18.984665843     0.000014405 -0.000004450  0.052674094

  length of vectors
    18.969060183 18.820452091 18.984666617     0.052717443  0.053133697  0.052674097


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6777.64
      direct lattice vectors                 reciprocal lattice vectors
    18.969058577 -0.005830816 -0.005188077     0.052717438  0.000016372  0.000014421
    -0.005845242 18.820451116  0.001591751     0.000016331  0.053133695 -0.000004346
    -0.005193890  0.001554426 18.984665843     0.000014405 -0.000004450  0.052674094

  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) 
   0.98053299  0.98396827  0.36701520
   0.36675993  0.98282631  0.98687164
   0.98444791  0.36507175  0.98116482
   0.86489572  0.00273753  0.50281648
   0.13770221  0.00386012  0.50419999
   0.50438704  0.13861495  0.00327191
   0.00128724  0.50066496  0.86665048
   0.00246580  0.50361486  0.13864617
   0.99942232  0.86615708  0.50204236
   0.00287447  0.14110673  0.50466205
   0.86528745  0.50291689  0.00165126
   0.13887279  0.50471346  0.00305389
   0.50277587  0.00262179  0.14046727
   0.50229281  0.99903192  0.86682831
   0.49860922  0.85663309  0.00391070
   0.89126451  0.73054440  0.27119050
   0.11107010  0.27078169  0.73596056
   0.10504399  0.26613865  0.26570188
   0.89182054  0.72918909  0.72849247
   0.11222244  0.72341361  0.72304832
   0.89846946  0.26872274  0.26742496
   0.88932489  0.27230962  0.73052592
   0.10824612  0.73132123  0.27384772
   0.27160950  0.88699898  0.72234283
   0.73470085  0.10946129  0.27218691
   0.26425681  0.10250975  0.26448439
   0.72922324  0.88940859  0.72768979
   0.72631335  0.11251409  0.72638303
   0.26895234  0.89361803  0.27904115
   0.72777528  0.88998709  0.27336268
   0.26948458  0.10665400  0.73651643
   0.72678353  0.27185400  0.88958099
   0.27067941  0.73478787  0.11524852
   0.26448051  0.26467861  0.10379487
   0.72946772  0.72649820  0.88745824
   0.72503643  0.72442720  0.11628851
   0.26868014  0.26606205  0.89992684
   0.27054034  0.72776791  0.88596635
   0.73465237  0.26936885  0.10962493
   0.84294716  0.75264974  0.24927040
   0.15745940  0.24648438  0.75972022
   0.15122619  0.24178890  0.24167187
   0.84396356  0.75159801  0.75104573
   0.15928004  0.74714250  0.74610937
   0.85045351  0.24593179  0.24546973
   0.84148759  0.24941094  0.75273217
   0.15615073  0.75474855  0.25234096
   0.24899391  0.83935408  0.74585488
   0.75833138  0.15630794  0.24812686
   0.24081938  0.14973284  0.24100245
   0.75247321  0.84176733  0.75052646
   0.74962918  0.15960322  0.75028158
   0.24659478  0.84605630  0.25517292
   0.75104967  0.84235121  0.25058675
   0.24659359  0.15410239  0.76003519
   0.75003411  0.24919882  0.84219679
   0.24764909  0.75666467  0.16310903
   0.24091814  0.24095122  0.15054815
   0.75266732  0.75018298  0.84051628
   0.74933561  0.74909985  0.16219275
   0.24616300  0.24389113  0.85192171
   0.24828456  0.74979793  0.83782537
   0.75829824  0.24634255  0.15667813
   0.84581158  0.84715625  0.34033307
   0.15577865  0.15533177  0.66545869
   0.14994488  0.15046145  0.33572877
   0.84635433  0.84635480  0.65996652
   0.15701570  0.84074389  0.65379009
   0.85403060  0.15281222  0.33755546
   0.84358042  0.15818774  0.65879878
   0.15018249  0.85120035  0.34172760
   0.33830922  0.84460646  0.84147126
   0.66388132  0.15515922  0.15724413
   0.33439855  0.14919771  0.14894112
   0.66049930  0.84341976  0.84329292
   0.65693755  0.15697072  0.84317093
   0.33498398  0.85498396  0.16041299
   0.65532910  0.84068331  0.16212515
   0.33621038  0.14880888  0.85571943
   0.84473505  0.34004012  0.84734024
   0.15603455  0.66266440  0.15886162
   0.15009714  0.33569929  0.15000814
   0.84697991  0.65931977  0.84475307
   0.84401443  0.65827675  0.15813715
   0.15314769  0.33638162  0.85510586
   0.15664865  0.65642770  0.84144003
   0.85383683  0.33647992  0.15095995
   0.81271800  0.81343824  0.27928549
   0.18746914  0.18598757  0.72891389
   0.18105739  0.18079712  0.27175888
   0.81341580  0.81223198  0.72089218
   0.18930714  0.80779262  0.71554256
   0.81996440  0.18582982  0.27659155
   0.81068094  0.18968918  0.72113905
   0.18540130  0.81556073  0.28321666
   0.27820040  0.81044537  0.80716898
   0.72732279  0.18664634  0.18821118
   0.27090588  0.17997119  0.18051195
   0.72223452  0.81085365  0.81043809
   0.71931654  0.18924062  0.81084760
   0.27678006  0.81738964  0.19433657
   0.71930574  0.80995483  0.19220894
   0.27582057  0.18295423  0.82156673
   0.81118022  0.27904569  0.81325868
   0.18767441  0.72487344  0.19249482
   0.18111702  0.27181891  0.18109336
   0.81370697  0.72069441  0.81104743
   0.81134030  0.72055470  0.19058078
   0.18659410  0.27521770  0.82130126
   0.18882387  0.71813613  0.80737879
   0.81987272  0.27579056  0.18514124
   0.86740393  0.92010919  0.42311862
   0.13562903  0.08635765  0.57958704
   0.13242485  0.08398165  0.42432842
   0.86720818  0.91931053  0.57743423
   0.13561754  0.91541748  0.57304124
   0.88109662  0.07812985  0.41715176
   0.86419201  0.08985858  0.57250470
   0.12965048  0.92587148  0.42273690
   0.41554714  0.86882325  0.91831234
   0.57878240  0.13572623  0.08738351
   0.42335356  0.13508178  0.08259199
   0.57717330  0.86302150  0.91444437
   0.57430508  0.13690082  0.91576706
   0.40117303  0.89748985  0.08058834
   0.56454614  0.85563289  0.09962551
   0.42162726  0.13066262  0.92578608
   0.91926805  0.42071331  0.87223498
   0.08522034  0.57871489  0.13609252
   0.08222885  0.42349056  0.13255869
   0.91870048  0.57603923  0.86758437
   0.91631876  0.57514826  0.13713902
   0.07741443  0.41492043  0.88250072
   0.08740748  0.57113648  0.86430146
   0.92479588  0.42143611  0.13166822
   0.91831144  0.86955070  0.57774997
   0.08282186  0.13523129  0.42399453
   0.08597774  0.13766885  0.57994420
   0.91678818  0.86813253  0.42439802
   0.92463958  0.13476853  0.42255327
   0.08747978  0.86268736  0.56922733
   0.07206019  0.88439195  0.41480720
   0.91607831  0.13891411  0.57589328
   0.88110396  0.41558036  0.07576060
   0.13586715  0.57538940  0.91619200
   0.13401469  0.42203044  0.92523322
   0.86430950  0.57261708  0.08864010
   0.13592060  0.57951099  0.08634509
   0.86599356  0.42355520  0.91969744
   0.86917266  0.57766895  0.91849443
   0.13240530  0.42364415  0.08234291
   0.41972019  0.92623683  0.14302086
   0.57141264  0.08747816  0.86420143
   0.41508105  0.07341095  0.88329480
   0.57212759  0.91319683  0.14129955
   0.57742133  0.91535641  0.86614001
   0.42198102  0.08177480  0.12989795
   0.57783842  0.08580528  0.13848446
   0.42223580  0.91594923  0.86481757
   0.82269621  0.90801016  0.37064718
   0.17982437  0.09637894  0.63258946
   0.17482301  0.09224036  0.36942816
   0.82159898  0.90589028  0.62844617
   0.17959169  0.90272039  0.62546294
   0.83653105  0.08844486  0.36380568
   0.81835745  0.10093073  0.62388483
   0.17889874  0.90633086  0.37793794
   0.36354023  0.82391666  0.90489528
   0.63214522  0.17961171  0.09814203
   0.36894682  0.17782285  0.09325163
   0.62844610  0.81745718  0.90156969
   0.62728363  0.18077638  0.90359961
   0.34776591  0.85214678  0.09065726
   0.61608176  0.80981743  0.11118116
   0.37308211  0.17813554  0.90974485
   0.90697164  0.36854820  0.82671030
   0.09675226  0.63025063  0.18200946
   0.09209823  0.36880808  0.17539054
   0.90586449  0.62665745  0.82090158
   0.90463546  0.62827629  0.18109896
   0.08845058  0.36110148  0.83818668
   0.09939743  0.62139050  0.81700077
   0.90892961  0.37275469  0.17907780
   0.90637759  0.82339085  0.62893136
   0.09256295  0.17731543  0.36882545
   0.09758415  0.18142045  0.63325621
   0.90435660  0.82223339  0.37297907
   0.90886707  0.18184627  0.37347330
   0.09987124  0.81542304  0.61938463
   0.08401431  0.83714011  0.36371688
   0.90417371  0.18215045  0.62945912
   0.83623011  0.36216140  0.08684019
   0.17968590  0.62831725  0.90294358
   0.18174054  0.37369010  0.90925161
   0.81852149  0.62421596  0.10078044
   0.18084499  0.63165169  0.09954575
   0.81911734  0.37353085  0.90518923
   0.82376679  0.62929607  0.90530127
   0.17537797  0.36898369  0.09205443
   0.37936469  0.90083819  0.19356908
   0.62269824  0.09911340  0.81827476
   0.36132936  0.08378187  0.83906724
   0.62854086  0.90457839  0.18115257
   0.62935375  0.90408001  0.82087281
   0.36647704  0.08929700  0.17182442
   0.63061096  0.09702333  0.18275208
   0.37401438  0.90173779  0.81630960
   0.00092220  0.00361174  0.50868839
   0.51124347  0.00384085  0.00288108
   0.00180133  0.50787503  0.00209332
 
 position of ions in cartesian coordinates  (Angst):
  18.59213000 18.51358000  6.96414000
   6.94622000 18.49663000 18.73509000
  18.66682000  6.86660000 18.62256000
  16.40363000  0.04726000  9.54132000
   2.60944000  0.07263000  9.57136000
   9.56692000  2.60586000  0.05972000
   0.01699000  9.42408000 16.45386000
   0.04311000  9.47846000  2.63294000
  18.95043000 16.29642000  9.52730000
   0.05108000  2.65646000  9.58105000
  16.41074000  9.46008000  0.02766000
   2.63132000  9.49813000  0.05806000
   9.53644000  0.04663000  2.66412000
   9.51768000 18.80065000 16.45543000
   9.45312000 16.11932000  0.07302000
  16.90077000 13.74440000  5.14500000
   2.10149000  5.09673000 13.97182000
   1.98965000  5.00865000  5.04414000
  16.90895000 13.71960000 13.82672000
   2.12077000 13.61544000 13.72740000
  17.04016000  5.05266000  5.07274000
  16.86427000  5.12094000 13.86461000
   2.04763000 13.76359000  5.19951000
   5.14324000 16.69326000 13.71344000
  13.93453000  2.05625000  5.16374000
   5.01073000  1.92815000  5.01994000
  13.82370000 16.73595000 13.81258000
  13.77305000  2.11446000 13.78655000
   5.09510000 16.81716000  5.29753000
  13.79859000 16.74614000  5.18734000
   5.10742000  2.00685000 13.98129000
  13.78019000  5.11356000 16.88506000
   5.12964000 13.82764000  2.18772000
   5.01486000  4.97999000  1.96956000
  13.82846000 13.67015000 16.84547000
  13.74842000 13.63000000  2.20509000
   5.09038000  5.00724000 17.08384000
   5.12304000 13.69672000 16.81953000
  13.93352000  5.06553000  2.07781000
  15.98422000 14.16068000  4.72914000
   2.98147000  4.63921000 14.42261000
   2.86595000  4.55007000  4.58766000
  16.00090000 14.14166000 14.25517000
   3.01315000 14.06179000 14.16500000
  16.12959000  4.62397000  4.65614000
  15.95686000  4.69029000 14.28640000
   2.95631000 14.20419000  4.79100000
   4.71440000 15.79673000 14.15985000
  14.38263000  2.93775000  4.70692000
   4.56599000  2.81701000  4.57434000
  14.26489000 15.83922000 14.24593000
  14.21493000  3.00060000 14.24021000
   4.67140000 15.92212000  4.84444000
  14.24048000 15.84944000  4.75475000
   4.67280000  2.90002000 14.42798000
  14.22161000  4.68697000 15.98533000
   4.69240000 14.23958000  3.09649000
   4.56780000  4.53364000  2.85724000
  14.26864000 14.11570000 15.95421000
  14.20897000 14.09428000  3.07648000
   4.66363000  4.59003000 16.17256000
   4.70099000 14.11139000 15.90574000
  14.38195000  4.63210000  2.97094000
  16.03753000 15.93946000  6.45807000
   2.95061000  2.92354000 12.63295000
   2.84169000  2.83140000  6.37316000
  16.04617000 15.92487000 12.52620000
   2.97013000 15.82328000 12.41251000
  16.19751000  2.87154000  6.40419000
  15.99758000  2.97327000 12.50295000
   2.84207000 16.01963000  6.48816000
   6.40810000 15.89521000 15.97464000
  12.59148000  2.91654000  2.98203000
   6.34158000  2.80625000  2.82610000
  12.51974000 15.87100000 16.00755000
  12.45619000  2.95174000 16.00416000
   6.34850000 16.08948000  3.04501000
  12.42522000 15.81847000  3.07583000
   6.37228000  2.80002000 16.24404000
  16.01744000  6.39610000 16.08263000
   2.95513000 12.47098000  3.01618000
   2.84446000  6.31737000  2.84761000
  16.05817000 12.40507000 16.03401000
  16.00549000 12.38439000  2.99885000
   2.89866000  6.33129000 16.23364000
   2.96327000 12.35466000 15.97469000
  16.19373000  6.32796000  2.86203000
  15.41029000 15.30497000  5.29922000
   3.55124000  3.50041000 13.83751000
   3.43202000  3.40205000  5.15860000
  15.42124000 15.28295000 13.68297000
   3.58254000 15.20303000 13.58464000
  15.55143000  3.49305000  5.24704000
  15.37300000  3.56643000 13.68668000
   3.51065000 15.34858000  5.37711000
   5.26827000 15.25258000 15.32368000
  13.79456000  3.50882000  3.56965000
   5.13684000  3.38584000  3.42584000
  13.69116000 15.25768000 15.38344000
  13.63944000  3.55866000 15.39024000
   5.24447000 15.38233000  3.68928000
  13.63882000 15.23982000  3.64658000
   5.22672000  3.44295000 15.59603000
  15.38147000  5.24830000 15.43568000
   3.55477000 13.64165000  3.65463000
   3.43309000  5.11498000  3.43749000
  15.42683000 13.56031000 15.39439000
  15.38516000 13.55673000  3.61505000
   3.53364000  5.17991000 15.59160000
   3.57342000 13.51580000 15.32798000
  15.54964000  5.18601000  3.51103000
  16.44626000 17.31247000  8.02973000
   2.56924000  1.62540000 11.00270000
   2.50928000  1.58046000  8.05518000
  16.44175000 17.29768000 10.95936000
   2.56421000 17.22867000 10.87975000
  16.71095000  1.46595000  7.91504000
  16.38941000  1.68703000 10.86447000
   2.45174000 17.42522000  8.02632000
   7.87269000 16.35065000 17.43308000
  10.97771000  2.55119000  1.65616000
   8.02940000  2.53996000  1.56600000
  10.93864000 16.24051000 17.35880000
  10.88847000  2.57461000 17.38277000
   7.60421000 16.88895000  1.52929000
  10.70339000 16.10026000  1.88979000
   7.99230000  2.45811000 17.57376000
  17.43066000  7.91401000 16.55499000
   1.61246000 10.89139000  2.58415000
   1.55664000  7.97001000  2.51683000
  17.41901000 10.83731000 16.46695000
  17.37763000 10.81942000  2.59970000
   1.46147000  7.80991000 16.75424000
   1.65021000 10.74988000 16.40893000
  17.53936000  7.92643000  2.49555000
  17.41142000 16.36088000 10.96501000
   1.56806000  2.54529000  8.04918000
   1.62710000  2.59139000 11.00982000
  17.38333000 16.33396000  8.05368000
  17.53656000  2.53167000  8.01745000
   1.65141000 16.23654000 10.80751000
   1.35959000 16.64488000  7.87601000
  17.37334000  2.60998000 10.92861000
  16.71089000  7.81639000  1.43438000
   2.56915000 10.82972000 17.39381000
   2.53486000  7.94346000 17.56522000
  16.39133000 10.77201000  1.67923000
   2.57445000 10.90600000  1.63945000
  16.41983000  7.96788000 17.45633000
  16.47924000 10.86835000 17.43372000
   2.50870000  7.97253000  1.56324000
   7.95554000 17.42997000  2.71450000
  10.83416000  1.64439000 16.40375000
   7.86868000  1.38058000 16.76702000
  10.84665000 17.18366000  2.68101000
  10.94329000 17.22540000 16.44184000
   8.00343000  1.53678000  2.46401000
  10.95983000  1.61174000  2.62622000
   7.99957000 17.23746000 16.41754000
  15.59854000 17.08494000  7.03379000
   3.40725000  1.81383000 12.00872000
   3.31377000  1.73556000  7.01271000
  15.57640000 17.04545000 11.92802000
   3.39816000 16.98953000 11.87471000
  15.86580000  1.66026000  6.90253000
  15.51964000  1.89576000 11.84016000
   3.38628000 17.05710000  7.17554000
   6.88650000 15.50577000 17.17856000
  11.98964000  3.37684000  1.86020000
   6.99705000  3.34470000  1.76872000
  11.91157000 15.38265000 17.11404000
  11.89323000  3.40004000 17.15157000
   6.59134000 16.03590000  1.72065000
  11.68118000 15.23771000  2.10883000
   7.07125000  3.35183000 17.26955000
  17.19795000  6.93224000 15.69070000
   1.83067000 11.86132000  3.45589000
   1.74395000  6.94087000  3.32984000
  17.17547000 11.78997000 15.58084000
  17.15547000 11.81945000  3.43441000
   1.67136000  6.79688000 15.91281000
   1.87760000 11.69554000 15.51096000
  17.23843000  7.01039000  3.39561000
  17.18505000 15.49228000 11.93666000
   1.75288000  3.33719000  7.00183000
   1.84673000  3.41483000 12.02194000
  17.14805000 15.47011000  7.07750000
  17.23735000  3.41771000  7.08584000
   1.88648000 15.34701000 11.75959000
   1.58689000 15.75543000  6.90594000
  17.14699000  3.42386000 11.94567000
  15.85993000  6.81130000  1.64487000
   3.40011000 11.82557000 17.14215000
   3.44054000  7.03337000 17.26149000
  15.52241000 11.74341000  1.91003000
   3.42625000 11.88707000  1.88991000
  15.53100000  7.02665000 17.18106000
  15.61770000 11.84024000 17.18357000
   3.32412000  6.94356000  1.74730000
   7.18992000 16.95227000  3.67431000
  11.80717000  1.86300000 15.53160000
   6.84923000  1.57601000 15.92767000
  11.91660000 17.02119000  3.43730000
  11.92870000 17.01280000 15.58217000
   6.95031000  1.67874000  3.26027000
  11.96058000  1.82263000  3.46637000
   7.08519000 16.97020000 15.49686000
   0.01483000  0.06876000  9.65728000
   9.69777000  0.06931000  0.05205000
   0.03119000  9.55843000  0.04054000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   91219

 maximum and minimum number of plane-waves per node :      9127     9115

 maximum number of plane-waves:     91219
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   34   IZMAX=   35
   IXMIN=  -35   IYMIN=  -34   IZMIN=    0

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

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


 total amount of memory used by VASP on root node   143860. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39836. kBytes
   fftplans  :      14502. kBytes
   grid      :      35488. kBytes
   one-center:        163. kBytes
   wavefun   :      23871. kBytes
 
     INWAV:  cpu time    2.9147: real time    2.9277
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 69   NGZ = 71
  (NGX  =288   NGY  =280   NGZ  =288)
  gives a total of 347829 points

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


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


 Maximum index for augmentation-charges          815 (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    0.0134: real time    0.0134


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


    POTLOK:  cpu time    0.3906: real time    0.3911
    SETDIJ:  cpu time    0.0165: real time    0.0165
    TRIAL :  cpu time    5.9075: real time    5.9233
    CORREC:  cpu time    2.3382: real time    2.3404
    CHARGE:  cpu time    0.6324: real time    0.6329
    --------------------------------------------
      LOOP:  cpu time    9.2959: real time    9.3149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1563062E+04  (-0.7799592E-09)
 number of electron     868.0000013 magnetization 
 augmentation part       42.9626323 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       545.57851292
  Ewald energy   TEWEN  =     50288.52119365
  -Hartree energ DENC   =    -86250.32769618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2621.83719204
  PAW double counting   =     84018.26517249   -83858.52367501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10292.16023216
  atomic energy  EATOM  =     41363.74780147
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.06173078 eV

  energy without entropy =    -1563.06173078  energy(sigma->0) =    -1563.06173078


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




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


    POTLOK:  cpu time    0.3894: real time    0.3899
    SETDIJ:  cpu time    0.0176: real time    0.0176
    TRIAL :  cpu time    5.9536: real time    5.9582
    CORREC:  cpu time    2.3019: real time    2.3038
    CHARGE:  cpu time    0.6414: real time    0.6419
    --------------------------------------------
      LOOP:  cpu time    9.3049: real time    9.3125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1986336E-08  (-0.6291805E-09)
 number of electron     868.0000013 magnetization 
 augmentation part       42.9626328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       545.57851292
  Ewald energy   TEWEN  =     50288.52119365
  -Hartree energ DENC   =    -86250.32766188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2621.83719146
  PAW double counting   =     84018.26733370   -83858.52583772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10292.16026437
  atomic energy  EATOM  =     41363.74780147
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.06173078 eV

  energy without entropy =    -1563.06173078  energy(sigma->0) =    -1563.06173078


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


  average scaling for gradient   1.1022


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0698  0.5201  0.6991  0.7089  0.9406
  (the norm of the test charge is              1.0000)
       1 -53.8859       2 -53.5287       3 -53.9221       4 -44.2617       5 -44.0762
       6 -44.0667       7 -44.2594       8 -44.0885       9 -44.2261      10 -44.1792
      11 -44.2570      12 -44.1250      13 -44.1203      14 -44.2857      15 -44.6449
      16 -40.0671      17 -40.1014      18 -40.1217      19 -39.7942      20 -39.9398
      21 -40.1599      22 -40.0055      23 -40.1113      24 -40.0039      25 -40.1226
      26 -40.1479      27 -39.7930      28 -39.9358      29 -40.1439      30 -40.0916
      31 -40.1131      32 -39.9991      33 -40.1138      34 -40.1180      35 -39.7980
      36 -40.0250      37 -40.1537      38 -39.9944      39 -40.1122      40 -57.0199
      41 -57.0645      42 -57.0717      43 -56.7394      44 -56.9154      45 -57.1010
      46 -56.9438      47 -57.0614      48 -56.9404      49 -57.0841      50 -57.0942
      51 -56.7327      52 -56.9187      53 -57.0703      54 -57.0278      55 -57.0761
      56 -56.9431      57 -57.0576      58 -57.0696      59 -56.7344      60 -56.9982
      61 -57.0955      62 -56.9273      63 -57.0748      64 -58.6137      65 -58.2461
      66 -58.4212      67 -58.0961      68 -58.1933      69 -58.5701      70 -58.1986
      71 -58.5521      72 -58.5780      73 -58.2426      74 -58.4124      75 -58.1510
      76 -58.1799      77 -58.4779      78 -58.3865      79 -58.5410      80 -58.5851
      81 -58.2441      82 -58.4143      83 -58.0983      84 -58.2431      85 -58.5564
      86 -58.1986      87 -58.5564      88 -57.4533      89 -57.4362      90 -57.4885
      91 -57.1322      92 -57.2988      93 -57.5051      94 -57.3119      95 -57.4662
      96 -57.3704      97 -57.4439      98 -57.4841      99 -57.1358     100 -57.3096
     101 -57.4478     102 -57.3975     103 -57.4939     104 -57.3837     105 -57.4203
     106 -57.4726     107 -57.1343     108 -57.3785     109 -57.4900     110 -57.3006
     111 -57.4973     112 -73.6170     113 -73.2006     114 -73.3496     115 -73.1149
     116 -73.1857     117 -73.5133     118 -73.1881     119 -73.5234     120 -73.7893
     121 -73.1891     122 -73.3390     123 -73.3568     124 -73.1527     125 -73.3624
     126 -73.6914     127 -73.4840     128 -73.5990     129 -73.2026     130 -73.3539
     131 -73.1079     132 -73.2182     133 -73.5057     134 -73.1932     135 -73.5176
     136 -73.1087     137 -73.3589     138 -73.2070     139 -73.6178     140 -73.5320
     141 -73.1960     142 -73.4821     143 -73.1828     144 -73.4985     145 -73.1896
     146 -73.5182     147 -73.2358     148 -73.2073     149 -73.6019     150 -73.1110
     151 -73.3550     152 -73.4226     153 -73.1628     154 -73.4685     155 -73.4110
     156 -73.1903     157 -73.3285     158 -73.1966     159 -73.6234     160 -72.4586
     161 -72.0762     162 -72.2338     163 -71.9485     164 -72.0438     165 -72.4117
     166 -72.0432     167 -72.3905     168 -72.4593     169 -72.0715     170 -72.2087
     171 -72.0315     172 -72.0219     173 -72.3078     174 -72.2801     175 -72.3594
     176 -72.4424     177 -72.0795     178 -72.2322     179 -71.9489     180 -72.0840
     181 -72.3994     182 -72.0461     183 -72.3836     184 -71.9504     185 -72.2262
     186 -72.0730     187 -72.4607     188 -72.3944     189 -72.0481     190 -72.3972
     191 -72.0392     192 -72.3966     193 -72.0471     194 -72.3853     195 -72.0879
     196 -72.0797     197 -72.4350     198 -71.9514     199 -72.2326     200 -72.3125
     201 -72.0213     202 -72.3748     203 -72.2341     204 -71.9956     205 -72.2292
     206 -72.0760     207 -72.4348     208 -99.4757     209 -99.3025     210 -99.4953
 
 
 
 E-fermi :  -3.6051     XC(G=0):  -3.8116     alpha+bet : -2.8529


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1182      2.00000
      2     -28.1077      2.00000
      3     -28.0852      2.00000
      4     -28.0847      2.00000
      5     -28.0732      2.00000
      6     -28.0461      2.00000
      7     -27.7371      2.00000
      8     -27.7235      2.00000
      9     -27.6816      2.00000
     10     -26.6752      2.00000
     11     -26.6495      2.00000
     12     -26.6254      2.00000
     13     -26.5807      2.00000
     14     -26.5701      2.00000
     15     -26.5678      2.00000
     16     -26.5620      2.00000
     17     -26.5273      2.00000
     18     -26.5127      2.00000
     19     -26.4547      2.00000
     20     -26.4297      2.00000
     21     -26.4115      2.00000
     22     -26.4036      2.00000
     23     -26.2725      2.00000
     24     -26.2612      2.00000
     25     -26.2591      2.00000
     26     -26.2501      2.00000
     27     -26.2373      2.00000
     28     -26.2366      2.00000
     29     -26.2357      2.00000
     30     -26.2149      2.00000
     31     -26.1835      2.00000
     32     -26.1484      2.00000
     33     -26.1421      2.00000
     34     -21.6823      2.00000
     35     -21.6669      2.00000
     36     -21.6452      2.00000
     37     -21.5744      2.00000
     38     -21.5638      2.00000
     39     -21.5620      2.00000
     40     -21.5539      2.00000
     41     -21.5247      2.00000
     42     -21.5098      2.00000
     43     -21.4548      2.00000
     44     -21.3992      2.00000
     45     -21.3834      2.00000
     46     -21.3661      2.00000
     47     -21.2938      2.00000
     48     -21.2733      2.00000
     49     -21.2656      2.00000
     50     -21.2591      2.00000
     51     -21.2470      2.00000
     52     -21.2415      2.00000
     53     -21.2379      2.00000
     54     -21.2277      2.00000
     55     -21.2013      2.00000
     56     -21.1431      2.00000
     57     -21.1390      2.00000
     58     -20.3720      2.00000
     59     -20.3497      2.00000
     60     -20.3431      2.00000
     61     -20.3174      2.00000
     62     -20.3076      2.00000
     63     -20.2537      2.00000
     64     -20.2389      2.00000
     65     -20.0117      2.00000
     66     -19.9593      2.00000
     67     -19.9333      2.00000
     68     -19.8992      2.00000
     69     -19.8549      2.00000
     70     -19.8096      2.00000
     71     -19.8027      2.00000
     72     -19.7860      2.00000
     73     -19.7725      2.00000
     74     -19.6987      2.00000
     75     -19.6856      2.00000
     76     -19.6771      2.00000
     77     -19.6393      2.00000
     78     -19.5541      2.00000
     79     -19.5327      2.00000
     80     -19.5087      2.00000
     81     -19.4656      2.00000
     82     -19.3272      2.00000
     83     -19.1956      2.00000
     84     -19.0754      2.00000
     85     -18.9695      2.00000
     86     -18.9557      2.00000
     87     -18.9468      2.00000
     88     -18.9117      2.00000
     89     -18.8914      2.00000
     90     -18.8316      2.00000
     91     -18.8026      2.00000
     92     -18.6542      2.00000
     93     -17.1152      2.00000
     94     -17.0989      2.00000
     95     -17.0927      2.00000
     96     -17.0849      2.00000
     97     -17.0825      2.00000
     98     -17.0629      2.00000
     99     -17.0472      2.00000
    100     -17.0315      2.00000
    101     -17.0277      2.00000
    102     -16.9962      2.00000
    103     -16.9895      2.00000
    104     -16.9765      2.00000
    105     -16.9064      2.00000
    106     -16.8945      2.00000
    107     -16.7598      2.00000
    108     -16.7435      2.00000
    109     -14.7395      2.00000
    110     -14.7289      2.00000
    111     -14.7098      2.00000
    112     -14.7009      2.00000
    113     -14.6984      2.00000
    114     -14.6922      2.00000
    115     -14.6699      2.00000
    116     -14.6672      2.00000
    117     -14.6430      2.00000
    118     -14.6378      2.00000
    119     -14.6171      2.00000
    120     -14.5962      2.00000
    121     -14.5917      2.00000
    122     -14.5752      2.00000
    123     -14.3990      2.00000
    124     -14.3872      2.00000
    125     -14.3797      2.00000
    126     -14.3646      2.00000
    127     -14.3493      2.00000
    128     -14.3224      2.00000
    129     -14.2805      2.00000
    130     -14.2410      2.00000
    131     -14.2144      2.00000
    132     -14.1775      2.00000
    133     -14.1050      2.00000
    134     -14.0933      2.00000
    135     -14.0627      2.00000
    136     -14.0441      2.00000
    137     -13.9948      2.00000
    138     -13.9698      2.00000
    139     -13.9345      2.00000
    140     -13.8220      2.00000
    141     -13.8084      2.00000
    142     -13.7810      2.00000
    143     -13.7662      2.00000
    144     -13.7408      2.00000
    145     -13.7140      2.00000
    146     -13.6995      2.00000
    147     -13.6869      2.00000
    148     -13.6662      2.00000
    149     -13.6417      2.00000
    150     -13.6278      2.00000
    151     -13.5945      2.00000
    152     -13.5834      2.00000
    153     -13.5699      2.00000
    154     -13.5673      2.00000
    155     -13.4491      2.00000
    156     -13.4196      2.00000
    157     -12.6481      2.00000
    158     -12.6313      2.00000
    159     -12.6073      2.00000
    160     -12.5859      2.00000
    161     -12.5648      2.00000
    162     -12.5425      2.00000
    163     -12.5169      2.00000
    164     -12.5086      2.00000
    165     -12.4944      2.00000
    166     -12.4770      2.00000
    167     -12.4521      2.00000
    168     -12.4343      2.00000
    169     -12.4047      2.00000
    170     -12.3897      2.00000
    171     -12.2910      2.00000
    172     -12.2325      2.00000
    173     -11.9162      2.00000
    174     -11.7353      2.00000
    175     -11.6580      2.00000
    176     -11.6323      2.00000
    177     -11.5979      2.00000
    178     -11.5159      2.00000
    179     -11.5037      2.00000
    180     -11.4271      2.00000
    181     -11.4105      2.00000
    182     -11.3805      2.00000
    183     -11.3633      2.00000
    184     -11.2864      2.00000
    185     -11.1674      2.00000
    186     -10.6243      2.00000
    187     -10.6042      2.00000
    188     -10.5927      2.00000
    189     -10.5713      2.00000
    190     -10.5465      2.00000
    191     -10.5276      2.00000
    192     -10.4936      2.00000
    193     -10.4797      2.00000
    194     -10.4719      2.00000
    195     -10.4580      2.00000
    196     -10.4384      2.00000
    197     -10.3985      2.00000
    198     -10.3931      2.00000
    199     -10.3089      2.00000
    200     -10.2901      2.00000
    201     -10.2503      2.00000
    202     -10.2470      2.00000
    203     -10.2130      2.00000
    204     -10.1958      2.00000
    205     -10.1531      2.00000
    206     -10.1034      2.00000
    207     -10.0653      2.00000
    208     -10.0308      2.00000
    209     -10.0196      2.00000
    210      -9.9906      2.00000
    211      -9.9769      2.00000
    212      -9.9590      2.00000
    213      -9.9531      2.00000
    214      -9.9272      2.00000
    215      -9.9193      2.00000
    216      -9.9098      2.00000
    217      -9.9013      2.00000
    218      -9.8915      2.00000
    219      -9.8834      2.00000
    220      -9.8631      2.00000
    221      -9.8482      2.00000
    222      -9.8431      2.00000
    223      -9.8058      2.00000
    224      -9.7993      2.00000
    225      -9.7896      2.00000
    226      -9.7615      2.00000
    227      -9.7552      2.00000
    228      -9.7481      2.00000
    229      -9.7132      2.00000
    230      -9.7052      2.00000
    231      -9.6363      2.00000
    232      -9.6196      2.00000
    233      -9.4853      2.00000
    234      -9.4246      2.00000
    235      -9.3621      2.00000
    236      -9.3501      2.00000
    237      -9.3234      2.00000
    238      -9.2916      2.00000
    239      -9.2826      2.00000
    240      -9.2632      2.00000
    241      -9.2469      2.00000
    242      -9.2222      2.00000
    243      -9.2065      2.00000
    244      -9.1526      2.00000
    245      -9.0207      2.00000
    246      -8.6853      2.00000
    247      -8.6401      2.00000
    248      -8.5845      2.00000
    249      -8.5816      2.00000
    250      -8.5574      2.00000
    251      -8.5433      2.00000
    252      -8.4232      2.00000
    253      -8.4078      2.00000
    254      -8.3001      2.00000
    255      -8.2303      2.00000
    256      -8.2166      2.00000
    257      -8.2003      2.00000
    258      -8.0902      2.00000
    259      -8.0675      2.00000
    260      -8.0617      2.00000
    261      -8.0434      2.00000
    262      -8.0263      2.00000
    263      -7.9759      2.00000
    264      -7.9587      2.00000
    265      -7.9464      2.00000
    266      -7.9433      2.00000
    267      -7.9048      2.00000
    268      -7.8815      2.00000
    269      -7.8683      2.00000
    270      -7.8266      2.00000
    271      -7.8110      2.00000
    272      -7.7932      2.00000
    273      -7.7767      2.00000
    274      -7.7538      2.00000
    275      -7.7413      2.00000
    276      -7.6604      2.00000
    277      -7.6386      2.00000
    278      -7.6224      2.00000
    279      -7.6101      2.00000
    280      -7.5923      2.00000
    281      -7.5806      2.00000
    282      -7.5008      2.00000
    283      -7.3537      2.00000
    284      -7.3400      2.00000
    285      -7.3139      2.00000
    286      -7.3047      2.00000
    287      -7.2805      2.00000
    288      -7.1406      2.00000
    289      -7.1367      2.00000
    290      -7.1241      2.00000
    291      -7.1193      2.00000
    292      -7.0999      2.00000
    293      -7.0922      2.00000
    294      -7.0123      2.00000
    295      -7.0054      2.00000
    296      -6.9930      2.00000
    297      -6.9423      2.00000
    298      -6.9303      2.00000
    299      -6.9260      2.00000
    300      -6.8940      2.00000
    301      -6.8751      2.00000
    302      -6.8680      2.00000
    303      -6.8475      2.00000
    304      -6.8392      2.00000
    305      -6.8112      2.00000
    306      -6.8054      2.00000
    307      -6.7917      2.00000
    308      -6.7778      2.00000
    309      -6.7566      2.00000
    310      -6.7430      2.00000
    311      -6.7217      2.00000
    312      -6.6479      2.00000
    313      -6.6360      2.00000
    314      -6.6040      2.00000
    315      -6.5930      2.00000
    316      -6.5725      2.00000
    317      -6.5262      2.00000
    318      -6.5000      2.00000
    319      -6.4859      2.00000
    320      -6.4680      2.00000
    321      -6.4346      2.00000
    322      -6.4194      2.00000
    323      -6.4129      2.00000
    324      -6.3778      2.00000
    325      -6.3650      2.00000
    326      -6.3483      2.00000
    327      -6.3418      2.00000
    328      -6.3233      2.00000
    329      -6.2821      2.00000
    330      -6.2768      2.00000
    331      -6.2634      2.00000
    332      -6.2584      2.00000
    333      -6.2499      2.00000
    334      -6.2422      2.00000
    335      -6.2339      2.00000
    336      -6.2204      2.00000
    337      -6.2142      2.00000
    338      -6.2007      2.00000
    339      -6.1644      2.00000
    340      -6.1496      2.00000
    341      -6.1403      2.00000
    342      -6.1081      2.00000
    343      -6.0440      2.00000
    344      -6.0358      2.00000
    345      -6.0216      2.00000
    346      -5.9976      2.00000
    347      -5.9760      2.00000
    348      -5.9679      2.00000
    349      -5.9611      2.00000
    350      -5.9479      2.00000
    351      -5.9418      2.00000
    352      -5.9309      2.00000
    353      -5.9239      2.00000
    354      -5.8903      2.00000
    355      -5.8872      2.00000
    356      -5.8812      2.00000
    357      -5.8420      2.00000
    358      -5.8377      2.00000
    359      -5.8235      2.00000
    360      -5.8102      2.00000
    361      -5.8028      2.00000
    362      -5.7950      2.00000
    363      -5.7307      2.00000
    364      -5.6884      2.00000
    365      -5.6827      2.00000
    366      -5.5856      2.00000
    367      -5.5725      2.00000
    368      -5.5588      2.00000
    369      -5.5425      2.00000
    370      -5.5317      2.00000
    371      -5.5236      2.00000
    372      -5.4293      2.00000
    373      -5.4063      2.00000
    374      -5.3948      2.00000
    375      -5.3781      2.00000
    376      -5.3694      2.00000
    377      -5.3597      2.00000
    378      -5.3580      2.00000
    379      -5.3189      2.00000
    380      -5.2872      2.00000
    381      -5.2560      2.00000
    382      -5.2413      2.00000
    383      -5.2285      2.00000
    384      -5.2139      2.00000
    385      -5.2109      2.00000
    386      -5.1869      2.00000
    387      -5.1550      2.00000
    388      -5.1294      2.00000
    389      -5.1213      2.00000
    390      -5.1010      2.00000
    391      -5.0906      2.00000
    392      -5.0808      2.00000
    393      -5.0714      2.00000
    394      -5.0624      2.00000
    395      -5.0405      2.00000
    396      -5.0318      2.00000
    397      -5.0079      2.00000
    398      -5.0061      2.00000
    399      -4.9843      2.00000
    400      -4.9683      2.00000
    401      -4.9545      2.00000
    402      -4.9223      2.00000
    403      -4.9160      2.00000
    404      -4.9004      2.00000
    405      -4.8875      2.00000
    406      -4.8790      2.00000
    407      -4.8605      2.00000
    408      -4.8521      2.00000
    409      -4.8413      2.00000
    410      -4.8205      2.00000
    411      -4.8133      2.00000
    412      -4.8074      2.00000
    413      -4.7918      2.00000
    414      -4.7769      2.00000
    415      -4.6808      2.00000
    416      -4.6430      2.00000
    417      -4.6404      2.00000
    418      -4.6147      2.00000
    419      -4.1499      2.00000
    420      -4.1363      2.00000
    421      -4.1097      2.00000
    422      -4.0623      2.00000
    423      -4.0592      2.00000
    424      -4.0218      2.00000
    425      -3.9698      2.00000
    426      -3.9457      2.00000
    427      -3.9433      2.00000
    428      -3.9369      2.00000
    429      -3.9346      2.00000
    430      -3.9032      2.00000
    431      -3.8160      2.00000
    432      -3.8136      2.00000
    433      -3.6882      2.00000
    434      -3.6685      2.00000
    435      -0.6879      0.00000
    436      -0.6296      0.00000
    437      -0.5970      0.00000
    438      -0.4885      0.00000
    439      -0.4557      0.00000
    440      -0.4077      0.00000
    441      -0.3837      0.00000
    442      -0.3762      0.00000
    443      -0.3565      0.00000
    444      -0.3098      0.00000
    445      -0.2917      0.00000
    446      -0.2425      0.00000
    447      -0.2375      0.00000
    448      -0.2341      0.00000
    449      -0.2195      0.00000
    450      -0.2085      0.00000
    451      -0.1481      0.00000
    452      -0.1220      0.00000
    453      -0.1044      0.00000
    454      -0.0879      0.00000
    455      -0.0590      0.00000
    456      -0.0126      0.00000
    457      -0.0089      0.00000
    458       0.0154      0.00000
    459       0.0478      0.00000
    460       0.0642      0.00000
    461       0.0966      0.00000
    462       0.1120      0.00000
    463       0.1545      0.00000
    464       0.1576      0.00000
    465       0.2072      0.00000
    466       0.2300      0.00000
    467       0.2895      0.00000
    468       0.3123      0.00000
    469       0.3509      0.00000
    470       0.4253      0.00000
    471       0.4674      0.00000
    472       0.4743      0.00000
    473       0.5024      0.00000
    474       0.5433      0.00000
    475       0.5590      0.00000
    476       0.6421      0.00000
    477       0.7064      0.00000
    478       0.7318      0.00000
    479       0.8935      0.00000
    480       1.0031      0.00000
    481       1.0385      0.00000
    482       1.0715      0.00000
    483       1.1330      0.00000
    484       1.1854      0.00000
    485       1.1911      0.00000
    486       1.2236      0.00000
    487       1.3301      0.00000
    488       1.3786      0.00000
    489       1.3822      0.00000
    490       1.4352      0.00000
    491       1.4409      0.00000
    492       1.4580      0.00000
    493       1.4633      0.00000
    494       1.5153      0.00000
    495       1.5757      0.00000
    496       1.5976      0.00000
    497       1.6326      0.00000
    498       1.8043      0.00000
    499       1.8775      0.00000
    500       1.9641      0.00000
    501       1.9854      0.00000
    502       1.9960      0.00000
    503       2.1046      0.00000
    504       2.1306      0.00000
    505       2.2608      0.00000
    506       2.3155      0.00000
    507       2.3255      0.00000
    508       2.3532      0.00000
    509       2.3829      0.00000
    510       2.4339      0.00000
    511       2.4428      0.00000
    512       2.4460      0.00000
    513       2.4604      0.00000
    514       2.4818      0.00000
    515       2.5529      0.00000
    516       2.5930      0.00000
    517       2.6254      0.00000
    518       2.6598      0.00000
    519       2.6872      0.00000
    520       2.8014      0.00000
    521       2.8127      0.00000
    522       2.8303      0.00000
    523       2.8432      0.00000
    524       2.9307      0.00000
    525       2.9412      0.00000
    526       2.9713      0.00000
    527       2.9809      0.00000
    528       2.9866      0.00000
    529       3.0233      0.00000
    530       3.0323      0.00000
    531       3.0467      0.00000
    532       3.0719      0.00000
    533       3.0781      0.00000
    534       3.0983      0.00000
    535       3.1153      0.00000
    536       3.1294      0.00000
    537       3.1364      0.00000
    538       3.1427      0.00000
    539       3.1734      0.00000
    540       3.1785      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-30.437   0.001  -0.008   5.035  -0.000   0.003   0.005   0.015
  0.001 -30.442   0.001  -0.000   5.037  -0.001  -0.020  -0.062
 -0.008   0.001 -30.436   0.003  -0.001   5.035   0.003   0.011
  5.035  -0.000   0.003   5.683   0.000  -0.000  -0.000   0.000
 -0.000   5.037  -0.001   0.000   5.683   0.000   0.002   0.000
  0.003  -0.001   5.035  -0.000   0.000   5.683  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.111
  0.015  -0.062   0.011   0.000   0.000   0.000   7.111  35.153
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.001  -0.016   0.005
  0.000   2.000  -0.000  -0.000  -0.004  -0.000   0.064  -0.022
  0.000  -0.000   2.000   0.001  -0.000  -0.005  -0.012   0.004
 -0.005  -0.000   0.001   0.009  -0.000  -0.002  -0.008   0.000
 -0.000  -0.004  -0.000  -0.000   0.012  -0.000   0.044  -0.000
  0.001  -0.000  -0.005  -0.002  -0.000   0.009  -0.005   0.000
 -0.016   0.064  -0.012  -0.008   0.044  -0.005   0.235  -0.001
  0.005  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.026   5.964   0.000   5.990
  2        0.030   5.967   0.000   5.997
  3        0.026   5.964   0.000   5.990
  4        0.142   0.146   0.052   0.339
  5        0.144   0.150   0.054   0.347
  6        0.141   0.147   0.052   0.341
  7        0.142   0.146   0.052   0.340
  8        0.144   0.150   0.053   0.347
  9        0.143   0.148   0.053   0.344
 10        0.141   0.145   0.051   0.337
 11        0.142   0.146   0.052   0.339
 12        0.143   0.148   0.052   0.343
 13        0.142   0.147   0.052   0.341
 14        0.139   0.142   0.050   0.331
 15        0.356   0.259   9.614  10.229
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 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   0.686
 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        0.638   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.686
 31        0.638   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.638   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.869   1.770   0.000   2.640
 41        0.870   1.770   0.000   2.640
 42        0.869   1.771   0.000   2.641
 43        0.869   1.770   0.000   2.639
 44        0.869   1.769   0.000   2.639
 45        0.870   1.771   0.000   2.641
 46        0.869   1.771   0.000   2.641
 47        0.869   1.770   0.000   2.640
 48        0.870   1.772   0.000   2.642
 49        0.869   1.769   0.000   2.638
 50        0.868   1.768   0.000   2.637
 51        0.869   1.772   0.000   2.641
 52        0.869   1.768   0.000   2.637
 53        0.871   1.773   0.000   2.645
 54        0.870   1.772   0.000   2.642
 55        0.869   1.769   0.000   2.638
 56        0.869   1.771   0.000   2.640
 57        0.870   1.770   0.000   2.640
 58        0.870   1.771   0.000   2.641
 59        0.869   1.771   0.000   2.641
 60        0.870   1.770   0.000   2.640
 61        0.869   1.771   0.000   2.640
 62        0.870   1.773   0.000   2.643
 63        0.870   1.770   0.000   2.640
 64        0.875   1.766   0.000   2.641
 65        0.873   1.772   0.000   2.645
 66        0.873   1.768   0.000   2.641
 67        0.874   1.770   0.000   2.644
 68        0.874   1.774   0.000   2.648
 69        0.874   1.767   0.000   2.642
 70        0.873   1.771   0.000   2.644
 71        0.876   1.770   0.000   2.646
 72        0.875   1.766   0.000   2.641
 73        0.873   1.773   0.000   2.646
 74        0.873   1.769   0.000   2.643
 75        0.873   1.770   0.000   2.643
 76        0.873   1.771   0.000   2.644
 77        0.876   1.770   0.000   2.646
 78        0.874   1.772   0.000   2.646
 79        0.874   1.767   0.000   2.641
 80        0.875   1.764   0.000   2.639
 81        0.873   1.774   0.000   2.648
 82        0.874   1.771   0.000   2.645
 83        0.873   1.769   0.000   2.643
 84        0.874   1.773   0.000   2.647
 85        0.875   1.768   0.000   2.642
 86        0.874   1.773   0.000   2.646
 87        0.875   1.768   0.000   2.643
 88        0.861   1.788   0.000   2.649
 89        0.862   1.782   0.000   2.643
 90        0.861   1.781   0.000   2.642
 91        0.861   1.784   0.000   2.646
 92        0.862   1.786   0.000   2.648
 93        0.861   1.786   0.000   2.647
 94        0.861   1.783   0.000   2.644
 95        0.862   1.790   0.000   2.653
 96        0.862   1.790   0.000   2.652
 97        0.862   1.782   0.000   2.644
 98        0.861   1.782   0.000   2.643
 99        0.862   1.786   0.000   2.648
100        0.861   1.782   0.000   2.643
101        0.863   1.790   0.000   2.653
102        0.862   1.787   0.000   2.650
103        0.861   1.784   0.000   2.645
104        0.861   1.788   0.000   2.649
105        0.862   1.784   0.000   2.646
106        0.862   1.786   0.000   2.647
107        0.861   1.784   0.000   2.646
108        0.862   1.784   0.000   2.646
109        0.861   1.786   0.000   2.648
110        0.862   1.785   0.000   2.647
111        0.862   1.787   0.000   2.648
112        1.266   2.574   0.000   3.840
113        1.263   2.583   0.000   3.847
114        1.266   2.578   0.000   3.844
115        1.263   2.585   0.000   3.848
116        1.264   2.584   0.000   3.848
117        1.265   2.574   0.000   3.840
118        1.262   2.584   0.000   3.846
119        1.269   2.581   0.000   3.849
120        1.261   2.569   0.000   3.830
121        1.264   2.579   0.000   3.843
122        1.266   2.577   0.000   3.843
123        1.259   2.572   0.000   3.831
124        1.264   2.580   0.000   3.844
125        1.268   2.555   0.000   3.823
126        1.255   2.572   0.000   3.826
127        1.268   2.575   0.000   3.843
128        1.265   2.577   0.000   3.842
129        1.264   2.585   0.000   3.848
130        1.266   2.580   0.000   3.846
131        1.263   2.585   0.000   3.847
132        1.264   2.582   0.000   3.846
133        1.265   2.574   0.000   3.839
134        1.262   2.585   0.000   3.848
135        1.268   2.579   0.000   3.847
136        1.263   2.587   0.000   3.850
137        1.265   2.575   0.000   3.841
138        1.263   2.580   0.000   3.843
139        1.267   2.577   0.000   3.844
140        1.268   2.574   0.000   3.842
141        1.262   2.585   0.000   3.847
142        1.265   2.575   0.000   3.841
143        1.263   2.579   0.000   3.843
144        1.265   2.573   0.000   3.838
145        1.264   2.583   0.000   3.847
146        1.268   2.576   0.000   3.844
147        1.262   2.584   0.000   3.846
148        1.263   2.583   0.000   3.846
149        1.267   2.575   0.000   3.842
150        1.263   2.585   0.000   3.848
151        1.266   2.578   0.000   3.844
152        1.268   2.579   0.000   3.848
153        1.262   2.580   0.000   3.842
154        1.265   2.572   0.000   3.837
155        1.265   2.576   0.000   3.842
156        1.263   2.582   0.000   3.845
157        1.266   2.578   0.000   3.844
158        1.263   2.581   0.000   3.844
159        1.267   2.569   0.000   3.835
160        1.280   2.560   0.000   3.839
161        1.279   2.566   0.000   3.845
162        1.278   2.565   0.000   3.843
163        1.278   2.565   0.000   3.843
164        1.279   2.569   0.000   3.848
165        1.279   2.561   0.000   3.840
166        1.279   2.565   0.000   3.844
167        1.281   2.566   0.000   3.847
168        1.281   2.565   0.000   3.846
169        1.279   2.567   0.000   3.845
170        1.279   2.564   0.000   3.843
171        1.279   2.568   0.000   3.847
172        1.279   2.568   0.000   3.846
173        1.280   2.560   0.000   3.840
174        1.280   2.565   0.000   3.845
175        1.280   2.564   0.000   3.844
176        1.280   2.560   0.000   3.840
177        1.279   2.567   0.000   3.846
178        1.279   2.566   0.000   3.844
179        1.278   2.565   0.000   3.843
180        1.279   2.567   0.000   3.846
181        1.279   2.560   0.000   3.839
182        1.279   2.565   0.000   3.844
183        1.280   2.565   0.000   3.845
184        1.279   2.566   0.000   3.844
185        1.278   2.563   0.000   3.842
186        1.278   2.565   0.000   3.843
187        1.280   2.561   0.000   3.842
188        1.280   2.563   0.000   3.843
189        1.279   2.565   0.000   3.844
190        1.279   2.560   0.000   3.839
191        1.279   2.566   0.000   3.844
192        1.279   2.560   0.000   3.839
193        1.279   2.567   0.000   3.846
194        1.280   2.563   0.000   3.843
195        1.279   2.565   0.000   3.844
196        1.278   2.566   0.000   3.844
197        1.280   2.561   0.000   3.841
198        1.278   2.566   0.000   3.844
199        1.279   2.565   0.000   3.843
200        1.281   2.560   0.000   3.841
201        1.278   2.563   0.000   3.842
202        1.279   2.559   0.000   3.838
203        1.280   2.565   0.000   3.845
204        1.279   2.562   0.000   3.841
205        1.278   2.565   0.000   3.843
206        1.278   2.565   0.000   3.844
207        1.280   2.557   0.000   3.837
208        1.591   3.626   0.000   5.217
209        1.592   3.612   0.000   5.204
210        1.591   3.626   0.000   5.216
------------------------------------------------
tot      206.686 406.430  10.187 623.302
 
    FORLOC:  cpu time    0.2356: real time    0.2366
    FORNL :  cpu time    6.9572: real time    6.9601
    STRESS:  cpu time    8.6355: real time    8.6501
    FORCOR:  cpu time    0.5601: real time    0.5607
    OFIELD:  cpu time    0.0009: real time    0.0009

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -14.29878

 E6    (eV) :    -9.7488
 E8    (eV) :    -4.5499
 % E8        : 31.82
    FORVDW:  cpu time    1.8165: real time    1.8183

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   545.57851   545.57851   545.57851
  Ewald   18311.58483 15602.66817 16373.96349     8.29192    77.13489   396.07827
  Hartree 30185.26541 27772.39712 28292.66511  -139.46244    18.91893   182.26322
  E(xc)   -3532.27953 -3534.04420 -3532.40159     0.93138     0.37764     1.17869
  Local  -59239.61513-54135.79395-55414.47201   147.91965   -90.07311  -559.93513
  n-local -1302.20410 -1298.62475 -1300.42009    -3.88923    -1.97714    -3.67635
  augment   161.33730   160.22893   161.36601    -0.07618     0.03072     0.00951
  Kinetic 14876.33651 14893.84093 14879.65027   -13.84215    -4.36282   -15.91795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.71535    -6.68203    -6.68328     0.04195    -0.01650     0.03916
  -------------------------------------------------------------------------------------
  Total      -0.71155    -0.43125    -0.75357    -0.08509     0.03260     0.03942
  in kB      -0.16820    -0.10194    -0.17814    -0.02012     0.00771     0.00932
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6777.64
      direct lattice vectors                 reciprocal lattice vectors
    18.969058577 -0.005830816 -0.005188077     0.052717438  0.000016372  0.000014421
    -0.005845242 18.820451116  0.001591751     0.000016331  0.053133695 -0.000004346
    -0.005193890  0.001554426 18.984665843     0.000014405 -0.000004450  0.052674094

  length of vectors
    18.969060183 18.820452091 18.984666617     0.052717443  0.053133697  0.052674097


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.164E+02 -.237E+02 0.314E+03   0.155E+02 0.225E+02 -.310E+03   0.851E+00 0.118E+01 -.479E+01
   0.352E+03 -.670E+02 0.122E+02   -.348E+03 0.645E+02 -.114E+02   -.454E+01 0.246E+01 -.821E+00
   -.146E+02 0.319E+03 -.206E+02   0.138E+02 -.314E+03 0.192E+02   0.802E+00 -.479E+01 0.145E+01
   0.113E+03 -.370E+01 -.156E+02   -.111E+03 0.367E+01 0.162E+02   -.157E+01 0.410E-01 -.731E+00
   -.109E+03 -.515E+01 -.153E+02   0.108E+03 0.514E+01 0.154E+02   0.150E+01 0.906E-02 -.152E+00
   -.170E+02 -.119E+03 -.147E+01   0.171E+02 0.118E+03 0.145E+01   -.121E+00 0.168E+01 0.256E-01
   -.183E+01 -.134E+02 0.112E+03   0.177E+01 0.140E+02 -.111E+03   0.653E-01 -.823E+00 -.158E+01
   -.118E+01 -.138E+02 -.110E+03   0.123E+01 0.140E+02 0.108E+03   -.467E-01 -.168E+00 0.150E+01
   -.618E+00 0.111E+03 -.161E+02   0.482E+00 -.110E+03 0.167E+02   0.177E+00 -.152E+01 -.719E+00
   -.285E+01 -.113E+03 -.147E+02   0.284E+01 0.112E+03 0.148E+02   0.135E-01 0.149E+01 -.188E+00
   0.111E+03 -.156E+02 -.323E+01   -.110E+03 0.161E+02 0.309E+01   -.153E+01 -.603E+00 0.175E+00
   -.109E+03 -.153E+02 -.220E+01   0.108E+03 0.154E+02 0.220E+01   0.147E+01 -.170E+00 0.334E-03
   -.192E+02 -.153E+02 -.118E+03   0.192E+02 0.154E+02 0.117E+03   0.957E-01 -.741E-01 0.119E+01
   -.170E+02 -.129E+02 0.120E+03   0.175E+02 0.129E+02 -.119E+03   -.659E+00 0.204E-01 -.133E+01
   -.766E+02 0.698E+03 -.241E+02   0.783E+02 -.696E+03 0.233E+02   -.179E+01 -.228E+01 0.847E+00
   -.440E+02 0.467E+02 -.434E+02   0.490E+02 -.490E+02 0.456E+02   -.502E+01 0.229E+01 -.227E+01
   0.410E+02 -.470E+02 0.504E+02   -.458E+02 0.495E+02 -.528E+02   0.482E+01 -.248E+01 0.248E+01
   0.404E+02 -.480E+02 -.481E+02   -.452E+02 0.506E+02 0.506E+02   0.479E+01 -.252E+01 -.251E+01
   -.444E+02 0.448E+02 0.450E+02   0.494E+02 -.471E+02 -.473E+02   -.497E+01 0.231E+01 0.234E+01
   0.441E+02 0.482E+02 0.474E+02   -.490E+02 -.506E+02 -.498E+02   0.489E+01 0.244E+01 0.239E+01
   -.419E+02 -.460E+02 -.459E+02   0.469E+02 0.484E+02 0.482E+02   -.497E+01 -.236E+01 -.229E+01
   -.425E+02 -.449E+02 0.478E+02   0.475E+02 0.472E+02 -.501E+02   -.497E+01 -.234E+01 0.232E+01
   0.435E+02 0.498E+02 -.456E+02   -.485E+02 -.522E+02 0.478E+02   0.498E+01 0.242E+01 -.221E+01
   -.462E+02 -.417E+02 0.498E+02   0.486E+02 0.466E+02 -.523E+02   -.233E+01 -.490E+01 0.246E+01
   0.494E+02 0.402E+02 -.474E+02   -.519E+02 -.451E+02 0.499E+02   0.246E+01 0.483E+01 -.248E+01
   -.456E+02 0.405E+02 -.478E+02   0.481E+02 -.454E+02 0.503E+02   -.244E+01 0.486E+01 -.244E+01
   0.451E+02 -.433E+02 0.466E+02   -.475E+02 0.482E+02 -.489E+02   0.241E+01 -.491E+01 0.237E+01
   0.467E+02 0.426E+02 0.482E+02   -.491E+02 -.475E+02 -.507E+02   0.242E+01 0.486E+01 0.248E+01
   -.482E+02 -.400E+02 -.502E+02   0.505E+02 0.450E+02 0.527E+02   -.234E+01 -.488E+01 -.251E+01
   0.471E+02 -.422E+02 -.468E+02   -.495E+02 0.471E+02 0.491E+02   0.242E+01 -.492E+01 -.235E+01
   -.445E+02 0.415E+02 0.501E+02   0.468E+02 -.465E+02 -.526E+02   -.236E+01 0.490E+01 0.246E+01
   0.480E+02 -.456E+02 -.415E+02   -.504E+02 0.479E+02 0.465E+02   0.243E+01 -.232E+01 -.493E+01
   -.440E+02 0.498E+02 0.417E+02   0.464E+02 -.521E+02 -.467E+02   -.236E+01 0.225E+01 0.498E+01
   -.459E+02 -.474E+02 0.409E+02   0.484E+02 0.498E+02 -.458E+02   -.246E+01 -.245E+01 0.485E+01
   0.436E+02 0.472E+02 -.414E+02   -.460E+02 -.496E+02 0.463E+02   0.240E+01 0.244E+01 -.488E+01
   0.452E+02 0.497E+02 0.416E+02   -.477E+02 -.522E+02 -.463E+02   0.251E+01 0.255E+01 0.477E+01
   -.449E+02 -.463E+02 -.414E+02   0.473E+02 0.486E+02 0.464E+02   -.235E+01 -.230E+01 -.497E+01
   -.420E+02 0.489E+02 -.415E+02   0.443E+02 -.512E+02 0.465E+02   -.230E+01 0.228E+01 -.502E+01
   0.486E+02 -.458E+02 0.419E+02   -.511E+02 0.481E+02 -.468E+02   0.247E+01 -.235E+01 0.490E+01
   -.422E+02 0.118E+03 -.105E+03   0.443E+02 -.119E+03 0.106E+03   -.204E+01 0.105E+01 -.841E+00
   0.371E+02 -.113E+03 0.128E+03   -.391E+02 0.114E+03 -.129E+03   0.197E+01 -.951E+00 0.109E+01
   0.374E+02 -.114E+03 -.116E+03   -.393E+02 0.115E+03 0.117E+03   0.192E+01 -.106E+01 -.106E+01
   -.455E+02 0.112E+03 0.113E+03   0.476E+02 -.113E+03 -.114E+03   -.202E+01 0.908E+00 0.921E+00
   0.459E+02 0.124E+03 0.122E+03   -.479E+02 -.125E+03 -.123E+03   0.205E+01 0.997E+00 0.967E+00
   -.317E+02 -.114E+03 -.114E+03   0.337E+02 0.115E+03 0.115E+03   -.202E+01 -.974E+00 -.943E+00
   -.357E+02 -.108E+03 0.121E+03   0.377E+02 0.109E+03 -.122E+03   -.200E+01 -.857E+00 0.105E+01
   0.416E+02 0.132E+03 -.116E+03   -.436E+02 -.133E+03 0.117E+03   0.204E+01 0.105E+01 -.808E+00
   -.110E+03 -.314E+02 0.129E+03   0.111E+03 0.334E+02 -.130E+03   -.840E+00 -.199E+01 0.111E+01
   0.124E+03 0.347E+02 -.115E+03   -.125E+03 -.366E+02 0.116E+03   0.108E+01 0.196E+01 -.941E+00
   -.108E+03 0.375E+02 -.115E+03   0.109E+03 -.394E+02 0.116E+03   -.102E+01 0.189E+01 -.102E+01
   0.109E+03 -.403E+02 0.117E+03   -.109E+03 0.423E+02 -.118E+03   0.928E+00 -.199E+01 0.965E+00
   0.117E+03 0.416E+02 0.122E+03   -.118E+03 -.436E+02 -.123E+03   0.996E+00 0.201E+01 0.101E+01
   -.119E+03 -.198E+02 -.130E+03   0.120E+03 0.218E+02 0.131E+03   -.960E+00 -.198E+01 -.976E+00
   0.114E+03 -.357E+02 -.113E+03   -.115E+03 0.377E+02 0.113E+03   0.106E+01 -.197E+01 -.939E+00
   -.107E+03 0.383E+02 0.128E+03   0.108E+03 -.402E+02 -.129E+03   -.896E+00 0.198E+01 0.108E+01
   0.121E+03 -.110E+03 -.315E+02   -.122E+03 0.111E+03 0.335E+02   0.111E+01 -.849E+00 -.199E+01
   -.109E+03 0.133E+03 0.326E+02   0.110E+03 -.134E+03 -.347E+02   -.888E+00 0.925E+00 0.200E+01
   -.109E+03 -.113E+03 0.365E+02   0.110E+03 0.114E+03 -.385E+02   -.105E+01 -.102E+01 0.195E+01
   0.105E+03 0.116E+03 -.340E+02   -.106E+03 -.117E+03 0.360E+02   0.919E+00 0.970E+00 -.198E+01
   0.110E+03 0.123E+03 0.382E+02   -.111E+03 -.125E+03 -.402E+02   0.101E+01 0.109E+01 0.199E+01
   -.111E+03 -.115E+03 -.288E+02   0.112E+03 0.116E+03 0.308E+02   -.972E+00 -.928E+00 -.200E+01
   -.101E+03 0.124E+03 -.282E+02   0.102E+03 -.125E+03 0.303E+02   -.858E+00 0.102E+01 -.204E+01
   0.123E+03 -.112E+03 0.380E+02   -.124E+03 0.113E+03 -.400E+02   0.110E+01 -.900E+00 0.198E+01
   0.148E+03 0.149E+03 0.623E+02   -.149E+03 -.151E+03 -.651E+02   0.176E+01 0.177E+01 0.284E+01
   -.127E+03 -.126E+03 -.584E+02   0.128E+03 0.127E+03 0.609E+02   -.137E+01 -.131E+01 -.252E+01
   -.135E+03 -.135E+03 0.647E+02   0.136E+03 0.136E+03 -.674E+02   -.139E+01 -.135E+01 0.273E+01
   0.127E+03 0.130E+03 -.672E+02   -.128E+03 -.131E+03 0.698E+02   0.156E+01 0.159E+01 -.265E+01
   -.126E+03 0.141E+03 -.567E+02   0.128E+03 -.142E+03 0.593E+02   -.145E+01 0.156E+01 -.258E+01
   0.147E+03 -.145E+03 0.608E+02   -.149E+03 0.147E+03 -.634E+02   0.176E+01 -.175E+01 0.262E+01
   0.133E+03 -.126E+03 -.614E+02   -.135E+03 0.127E+03 0.640E+02   0.146E+01 -.136E+01 -.265E+01
   -.142E+03 0.159E+03 0.521E+02   0.144E+03 -.161E+03 -.545E+02   -.186E+01 0.200E+01 0.241E+01
   0.716E+02 0.148E+03 0.174E+03   -.744E+02 -.150E+03 -.176E+03   0.282E+01 0.182E+01 0.210E+01
   -.630E+02 -.132E+03 -.130E+03   0.654E+02 0.133E+03 0.132E+03   -.250E+01 -.134E+01 -.134E+01
   0.725E+02 -.140E+03 -.139E+03   -.752E+02 0.141E+03 0.141E+03   0.272E+01 -.135E+01 -.138E+01
   -.823E+02 0.128E+03 0.146E+03   0.851E+02 -.129E+03 -.147E+03   -.281E+01 0.153E+01 0.170E+01
   -.638E+02 -.130E+03 0.140E+03   0.664E+02 0.131E+03 -.142E+03   -.258E+01 -.137E+01 0.149E+01
   0.663E+02 0.159E+03 -.164E+03   -.686E+02 -.161E+03 0.165E+03   0.227E+01 0.202E+01 -.179E+01
   -.807E+02 0.133E+03 -.140E+03   0.836E+02 -.135E+03 0.142E+03   -.302E+01 0.137E+01 -.143E+01
   0.687E+02 -.146E+03 0.153E+03   -.712E+02 0.147E+03 -.154E+03   0.259E+01 -.171E+01 0.174E+01
   0.152E+03 0.602E+02 0.153E+03   -.154E+03 -.629E+02 -.155E+03   0.191E+01 0.279E+01 0.189E+01
   -.126E+03 -.532E+02 -.131E+03   0.127E+03 0.556E+02 0.132E+03   -.142E+01 -.244E+01 -.147E+01
   -.135E+03 0.653E+02 -.137E+03   0.137E+03 -.680E+02 0.138E+03   -.144E+01 0.270E+01 -.142E+01
   0.125E+03 -.656E+02 0.134E+03   -.127E+03 0.682E+02 -.135E+03   0.157E+01 -.262E+01 0.163E+01
   0.129E+03 -.601E+02 -.126E+03   -.131E+03 0.627E+02 0.128E+03   0.144E+01 -.258E+01 -.140E+01
   -.144E+03 0.612E+02 0.149E+03   0.146E+03 -.638E+02 -.151E+03   -.180E+01 0.258E+01 0.176E+01
   -.122E+03 -.576E+02 0.139E+03   0.123E+03 0.601E+02 -.140E+03   -.143E+01 -.258E+01 0.157E+01
   0.148E+03 0.633E+02 -.141E+03   -.149E+03 -.659E+02 0.143E+03   0.178E+01 0.258E+01 -.175E+01
   0.647E+02 0.696E+02 -.585E+02   -.655E+02 -.705E+02 0.570E+02   0.836E+00 0.885E+00 0.149E+01
   -.595E+02 -.598E+02 0.757E+02   0.600E+02 0.603E+02 -.747E+02   -.580E+00 -.533E+00 -.105E+01
   -.616E+02 -.613E+02 -.633E+02   0.623E+02 0.619E+02 0.621E+02   -.688E+00 -.644E+00 0.125E+01
   0.572E+02 0.619E+02 0.647E+02   -.579E+02 -.627E+02 -.635E+02   0.680E+00 0.737E+00 -.123E+01
   -.573E+02 0.736E+02 0.743E+02   0.579E+02 -.743E+02 -.732E+02   -.579E+00 0.725E+00 -.114E+01
   0.741E+02 -.672E+02 -.642E+02   -.750E+02 0.680E+02 0.629E+02   0.875E+00 -.770E+00 0.133E+01
   0.659E+02 -.567E+02 0.703E+02   -.666E+02 0.572E+02 -.691E+02   0.696E+00 -.540E+00 -.115E+01
   -.662E+02 0.873E+02 -.732E+02   0.670E+02 -.883E+02 0.720E+02   -.827E+00 0.965E+00 0.127E+01
   -.553E+02 0.736E+02 0.839E+02   0.538E+02 -.744E+02 -.848E+02   0.151E+01 0.893E+00 0.942E+00
   0.716E+02 -.623E+02 -.628E+02   -.705E+02 0.628E+02 0.634E+02   -.103E+01 -.543E+00 -.561E+00
   -.554E+02 -.622E+02 -.654E+02   0.542E+02 0.628E+02 0.660E+02   0.124E+01 -.634E+00 -.688E+00
   0.553E+02 0.627E+02 0.696E+02   -.540E+02 -.634E+02 -.703E+02   -.130E+01 0.718E+00 0.737E+00
   0.681E+02 -.586E+02 0.713E+02   -.670E+02 0.591E+02 -.720E+02   -.112E+01 -.540E+00 0.683E+00
   -.644E+02 0.878E+02 -.808E+02   0.633E+02 -.888E+02 0.816E+02   0.116E+01 0.952E+00 -.776E+00
   0.572E+02 0.685E+02 -.637E+02   -.559E+02 -.692E+02 0.643E+02   -.132E+01 0.697E+00 -.585E+00
   -.582E+02 -.657E+02 0.779E+02   0.570E+02 0.665E+02 -.788E+02   0.129E+01 -.771E+00 0.876E+00
   0.719E+02 -.602E+02 0.733E+02   -.728E+02 0.587E+02 -.743E+02   0.918E+00 0.153E+01 0.917E+00
   -.588E+02 0.806E+02 -.654E+02   0.593E+02 -.796E+02 0.660E+02   -.599E+00 -.102E+01 -.621E+00
   -.612E+02 -.614E+02 -.645E+02   0.619E+02 0.601E+02 0.651E+02   -.687E+00 0.125E+01 -.680E+00
   0.555E+02 0.645E+02 0.656E+02   -.562E+02 -.633E+02 -.663E+02   0.679E+00 -.123E+01 0.727E+00
   0.595E+02 0.699E+02 -.583E+02   -.601E+02 -.688E+02 0.588E+02   0.648E+00 -.109E+01 -.578E+00
   -.660E+02 -.641E+02 0.765E+02   0.667E+02 0.628E+02 -.774E+02   -.805E+00 0.132E+01 0.858E+00
   -.525E+02 0.732E+02 0.718E+02   0.530E+02 -.721E+02 -.726E+02   -.571E+00 -.113E+01 0.721E+00
   0.736E+02 -.623E+02 -.648E+02   -.745E+02 0.610E+02 0.656E+02   0.866E+00 0.130E+01 -.792E+00
   0.240E+03 -.645E+02 -.137E+03   -.242E+03 0.861E+02 0.156E+03   0.179E+01 -.217E+02 -.189E+02
   -.192E+03 0.817E+02 0.991E+02   0.193E+03 -.103E+03 -.118E+03   -.133E+01 0.210E+02 0.189E+02
   -.223E+03 0.518E+02 -.141E+03   0.225E+03 -.724E+02 0.161E+03   -.236E+01 0.207E+02 -.201E+02
   0.193E+03 -.969E+02 0.775E+02   -.194E+03 0.118E+03 -.953E+02   0.142E+01 -.216E+02 0.179E+02
   -.187E+03 -.959E+02 0.793E+02   0.188E+03 0.118E+03 -.967E+02   -.727E+00 -.226E+02 0.175E+02
   0.190E+03 0.701E+02 -.105E+03   -.189E+03 -.930E+02 0.122E+03   -.554E+00 0.230E+02 -.172E+02
   0.205E+03 0.725E+02 0.105E+03   -.207E+03 -.925E+02 -.124E+03   0.157E+01 0.201E+02 0.193E+02
   -.220E+03 -.772E+02 -.125E+03   0.223E+03 0.989E+02 0.145E+03   -.218E+01 -.217E+02 -.199E+02
   -.338E+02 0.211E+03 0.459E+01   0.492E+02 -.211E+03 0.172E+02   -.155E+02 0.116E+00 -.218E+02
   0.890E+02 -.209E+03 0.838E+02   -.108E+03 0.210E+03 -.105E+03   0.188E+02 -.141E+01 0.215E+02
   -.142E+03 -.257E+03 0.508E+02   0.163E+03 0.261E+03 -.713E+02   -.205E+02 -.368E+01 0.205E+02
   0.557E+01 0.190E+03 -.655E+01   -.229E+02 -.192E+03 0.266E+02   0.174E+02 0.165E+01 -.201E+02
   0.822E+02 -.208E+03 -.840E+02   -.100E+03 0.209E+03 0.106E+03   0.180E+02 -.116E+01 -.221E+02
   0.287E+02 0.862E+02 0.378E+02   -.166E+02 -.795E+02 -.641E+02   -.122E+02 -.681E+01 0.264E+02
   0.613E+02 0.238E+03 -.501E+02   -.808E+02 -.242E+03 0.350E+02   0.196E+02 0.363E+01 0.151E+02
   -.133E+03 -.246E+03 -.559E+02   0.153E+03 0.249E+03 0.767E+02   -.208E+02 -.286E+01 -.209E+02
   -.694E+02 -.121E+03 0.226E+03   0.916E+02 0.139E+03 -.227E+03   -.222E+02 -.180E+02 0.742E+00
   0.933E+02 0.923E+02 -.185E+03   -.115E+03 -.111E+03 0.186E+03   0.216E+02 0.184E+02 -.709E+00
   0.634E+02 -.132E+03 -.223E+03   -.844E+02 0.152E+03 0.226E+03   0.211E+02 -.198E+02 -.242E+01
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 -----------------------------------------------------------------------------------------------
   0.106E+02 0.171E+02 0.112E+02   -.218E-11 0.284E-12 -.256E-12   -.106E+02 -.171E+02 -.112E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.59213     18.51358      6.96414        -0.000993     -0.009699     -0.007875
      6.94622     18.49663     18.73509        -0.005803     -0.012833     -0.012790
     18.66682      6.86660     18.62256        -0.002517     -0.010965     -0.002147
     16.40363      0.04726      9.54132        -0.010143     -0.003317      0.001427
      2.60944      0.07263      9.57136         0.005918     -0.002135     -0.001422
      9.56692      2.60586      0.05972        -0.003134      0.003966      0.006569
      0.01699      9.42408     16.45386        -0.003298     -0.001966     -0.013865
      0.04311      9.47846      2.63294         0.008109     -0.002374      0.007845
     18.95043     16.29642      9.52730         0.009225     -0.011507      0.004596
      0.05108      2.65646      9.58105         0.003233      0.010886      0.004688
     16.41074      9.46008      0.02766        -0.011235     -0.002452     -0.006307
      2.63132      9.49813      0.05806         0.008158     -0.008138      0.003695
      9.53644      0.04663      2.66412         0.002914     -0.003708      0.001822
      9.51768     18.80065     16.45543        -0.003855      0.002669     -0.003997
      9.45312     16.11932      0.07302         0.006888     -0.007435      0.004718
     16.90077     13.74440      5.14500         0.003486     -0.008074      0.002562
      2.10149      5.09673     13.97182        -0.006617     -0.008829      0.007225
      1.98965      5.00865      5.04414        -0.004213      0.001581     -0.000575
     16.90895     13.71960     13.82672         0.009820      0.000674      0.002030
      2.12077     13.61544     13.72740         0.003082     -0.001843     -0.002684
     17.04016      5.05266      5.07274         0.008806     -0.004190     -0.001509
     16.86427      5.12094     13.86461        -0.004047     -0.003943     -0.000992
      2.04763     13.76359      5.19951        -0.004365      0.001673     -0.000081
      5.14324     16.69326     13.71344        -0.004139     -0.003669      0.006863
     13.93453      2.05625      5.16374         0.002569     -0.013154     -0.001307
      5.01073      1.92815      5.01994         0.008964     -0.006185      0.011409
     13.82370     16.73595     13.81258         0.010554      0.003091     -0.004625
     13.77305      2.11446     13.78655        -0.009995     -0.008554     -0.010553
      5.09510     16.81716      5.29753        -0.011062      0.022397     -0.012132
     13.79859     16.74614      5.18734         0.000397     -0.005608      0.013344
      5.10742      2.00685     13.98129         0.000853     -0.018761     -0.001818
     13.78019      5.11356     16.88506         0.000875      0.001213      0.002628
      5.12964     13.82764      2.18772        -0.000383      0.002940     -0.003161
      5.01486      4.97999      1.96956        -0.000933     -0.003541      0.002246
     13.82846     13.67015     16.84547         0.011509      0.011962      0.003481
     13.74842     13.63000      2.20509        -0.003751      0.001870      0.005009
      5.09038      5.00724     17.08384        -0.002614      0.000661      0.008036
      5.12304     13.69672     16.81953         0.005519     -0.002050      0.010825
     13.93352      5.06553      2.07781         0.001060      0.000286     -0.008104
     15.98422     14.16068      4.72914         0.007815     -0.009891      0.008143
      2.98147      4.63921     14.42261        -0.010358      0.000800      0.002266
      2.86595      4.55007      4.58766        -0.002463      0.003744      0.005026
     16.00090     14.14166     14.25517         0.005941      0.004427      0.005854
      3.01315     14.06179     14.16500        -0.009255      0.001113      0.000751
     16.12959      4.62397      4.65614         0.013126     -0.004303     -0.003880
     15.95686      4.69029     14.28640         0.004763     -0.000178     -0.006488
      2.95631     14.20419      4.79100        -0.008531      0.002112     -0.008616
      4.71440     15.79673     14.15985         0.010497      0.012491      0.008535
     14.38263      2.93775      4.70692        -0.001138     -0.009896      0.001713
      4.56599      2.81701      4.57434         0.000004     -0.000416      0.006153
     14.26489     15.83922     14.24593         0.002490      0.014217      0.006210
     14.21493      3.00060     14.24021         0.004114     -0.018772     -0.007369
      4.67140     15.92212      4.84444        -0.000678      0.014676     -0.004732
     14.24048     15.84944      4.75475        -0.009331      0.001400     -0.001027
      4.67280      2.90002     14.42798         0.002070     -0.005775      0.007309
     14.22161      4.68697     15.98533         0.001085     -0.003495      0.007243
      4.69240     14.23958      3.09649        -0.000764      0.015001     -0.020884
      4.56780      4.53364      2.85724         0.008028      0.009285     -0.001382
     14.26864     14.11570     15.95421        -0.010455      0.002526      0.011559
     14.20897     14.09428      3.07648        -0.003277     -0.000595     -0.002665
      4.66363      4.59003     16.17256        -0.002661     -0.006879      0.017176
      4.70099     14.11139     15.90574        -0.003502      0.001269      0.009060
     14.38195      4.63210      2.97094        -0.001176     -0.002294     -0.022832
     16.03753     15.93946      6.45807        -0.011919     -0.011123      0.000714
      2.95061      2.92354     12.63295        -0.000708      0.008653      0.010704
      2.84169      2.83140      6.37316         0.004461     -0.001003     -0.008136
     16.04617     15.92487     12.52620        -0.003916     -0.009648      0.011232
      2.97013     15.82328     12.41251         0.003582      0.003856      0.008181
     16.19751      2.87154      6.40419        -0.001051     -0.002065     -0.011897
     15.99758      2.97327     12.50295        -0.008234      0.010605      0.003735
      2.84207     16.01963      6.48816         0.006238     -0.006137     -0.017752
      6.40810     15.89521     15.97464        -0.014919     -0.011255     -0.015148
     12.59148      2.91654      2.98203         0.012330      0.003653      0.007361
      6.34158      2.80625      2.82610        -0.005843      0.010518      0.009957
     12.51974     15.87100     16.00755         0.015372      0.001598     -0.011938
     12.45619      2.95174     16.00416         0.009275      0.009326     -0.007393
      6.34850     16.08948      3.04501        -0.022912      0.002739     -0.000204
     12.42522     15.81847      3.07583         0.007021      0.000707      0.013454
      6.37228      2.80002     16.24404        -0.012274      0.000951     -0.010807
     16.01744      6.39610     16.08263         0.002215     -0.010278     -0.001525
      2.95513     12.47098      3.01618        -0.002144      0.015509     -0.003941
      2.84446      6.31737      2.84761        -0.000976     -0.000821      0.001511
     16.05817     12.40507     16.03401         0.002801      0.009781      0.001918
     16.00549     12.38439      2.99885        -0.007940      0.005145      0.015489
      2.89866      6.33129     16.23364        -0.004959     -0.020401      0.002720
      2.96327     12.35466     15.97469         0.006365      0.012257     -0.007358
     16.19373      6.32796      2.86203         0.000319     -0.019757      0.007945
     15.41029     15.30497      5.29922        -0.009434     -0.010874     -0.002149
      3.55124      3.50041     13.83751        -0.017609     -0.010067     -0.003124
      3.43202      3.40205      5.15860        -0.007309     -0.013299      0.003055
     15.42124     15.28295     13.68297        -0.001364      0.012981      0.008549
      3.58254     15.20303     13.58464        -0.000601      0.000536      0.006192
     15.55143      3.49305      5.24704        -0.004880      0.005740      0.003090
     15.37300      3.56643     13.68668         0.002570      0.004247      0.006454
      3.51065     15.34858      5.37711         0.002977     -0.004823      0.007682
      5.26827     15.25258     15.32368         0.001243      0.000588     -0.009654
     13.79456      3.50882      3.56965         0.000790     -0.010562     -0.014694
      5.13684      3.38584      3.42584         0.005248      0.005242      0.000832
     13.69116     15.25768     15.38344         0.019995      0.013206     -0.003640
     13.63944      3.55866     15.39024        -0.005032      0.002997      0.010781
      5.24447     15.38233      3.68928         0.000618     -0.007202     -0.002498
     13.63882     15.23982      3.64658         0.004683      0.002290      0.012328
      5.22672      3.44295     15.59603         0.001257     -0.000033      0.003779
     15.38147      5.24830     15.43568        -0.009148     -0.000637     -0.009045
      3.55477     13.64165      3.65463        -0.013669      0.008440     -0.009763
      3.43309      5.11498      3.43749        -0.006516      0.001248     -0.002269
     15.42683     13.56031     15.39439         0.001921      0.007706     -0.006173
     15.38516     13.55673      3.61505         0.010556      0.005395      0.000366
      3.53364      5.17991     15.59160        -0.005463     -0.001935     -0.011406
      3.57342     13.51580     15.32798        -0.006562     -0.002273     -0.003367
     15.54964      5.18601      3.51103        -0.003151     -0.000777      0.000544
     16.44626     17.31247      8.02973        -0.000096      0.002606     -0.003221
      2.56924      1.62540     11.00270        -0.000500     -0.000874      0.008513
      2.50928      1.58046      8.05518         0.002236      0.000073     -0.008543
     16.44175     17.29768     10.95936        -0.000085      0.002653      0.003972
      2.56421     17.22867     10.87975        -0.003176      0.008714      0.009431
     16.71095      1.46595      7.91504        -0.003169     -0.001784     -0.008543
     16.38941      1.68703     10.86447        -0.000536     -0.000144      0.004841
      2.45174     17.42522      8.02632         0.000287      0.002072      0.006122
      7.87269     16.35065     17.43308        -0.004616     -0.009497      0.000164
     10.97771      2.55119      1.65616         0.008597      0.009278     -0.001045
      8.02940      2.53996      1.56600        -0.003312      0.007760      0.001495
     10.93864     16.24051     17.35880         0.013234      0.002328      0.001865
     10.88847      2.57461     17.38277         0.011785      0.003099      0.006903
      7.60421     16.88895      1.52929         0.002484     -0.012958     -0.010230
     10.70339     16.10026      1.88979         0.008955     -0.005381      0.004709
      7.99230      2.45811     17.57376        -0.007404      0.004012      0.005609
     17.43066      7.91401     16.55499         0.000649     -0.003655     -0.006575
      1.61246     10.89139      2.58415        -0.003686      0.008424      0.001869
      1.55664      7.97001      2.51683         0.000517     -0.008515      0.003995
     17.41901     10.83731     16.46695        -0.001745      0.003564     -0.007348
     17.37763     10.81942      2.59970         0.006385      0.008963     -0.002690
      1.46147      7.80991     16.75424        -0.005741     -0.007033     -0.004130
      1.65021     10.74988     16.40893        -0.000415      0.008263     -0.010664
     17.53936      7.92643      2.49555        -0.001229      0.001595      0.003956
     17.41142     16.36088     10.96501         0.003664     -0.003321      0.004088
      1.56806      2.54529      8.04918        -0.001509      0.001083     -0.005791
      1.62710      2.59139     11.00982        -0.001965      0.004742      0.008964
     17.38333     16.33396      8.05368         0.005312     -0.001374     -0.000827
     17.53656      2.53167      8.01745        -0.000951      0.007424     -0.003496
      1.65141     16.23654     10.80751        -0.003655      0.001840      0.009666
      1.35959     16.64488      7.87601        -0.000298     -0.013362      0.001092
     17.37334      2.60998     10.92861         0.005403      0.003896      0.006804
     16.71089      7.81639      1.43438        -0.005333     -0.003157     -0.003058
      2.56915     10.82972     17.39381        -0.002569      0.010486      0.002937
      2.53486      7.94346     17.56522        -0.001571     -0.004115      0.007440
     16.39133     10.77201      1.67923        -0.003178      0.006855     -0.004247
      2.57445     10.90600      1.63945         0.004253      0.010052     -0.002610
     16.41983      7.96788     17.45633        -0.000777     -0.008524      0.004215
     16.47924     10.86835     17.43372        -0.004765      0.005906      0.004383
      2.50870      7.97253      1.56324         0.002776     -0.005858     -0.002985
      7.95554     17.42997      2.71450         0.008623      0.001964     -0.006000
     10.83416      1.64439     16.40375         0.007748      0.001941     -0.002287
      7.86868      1.38058     16.76702        -0.007913      0.003478     -0.006202
     10.84665     17.18366      2.68101         0.006191      0.005668     -0.007447
     10.94329     17.22540     16.44184         0.006104      0.004767     -0.004468
      8.00343      1.53678      2.46401        -0.002957      0.003181      0.002841
     10.95983      1.61174      2.62622         0.013837      0.001692     -0.001039
      7.99957     17.23746     16.41754         0.000872     -0.001861      0.001780
     15.59854     17.08494      7.03379         0.004785     -0.010221      0.009522
      3.40725      1.81383     12.00872        -0.008646      0.001877      0.009940
      3.31377      1.73556      7.01271        -0.000933      0.011896      0.002979
     15.57640     17.04545     11.92802         0.012958     -0.008959      0.004841
      3.39816     16.98953     11.87471        -0.005317     -0.008713     -0.001695
     15.86580      1.66026      6.90253         0.000285      0.006140     -0.002760
     15.51964      1.89576     11.84016         0.004433      0.001256      0.006287
      3.38628     17.05710      7.17554        -0.011372      0.004837     -0.015962
      6.88650     15.50577     17.17856         0.011570     -0.020391     -0.016478
     11.98964      3.37684      1.86020         0.008932      0.000239      0.003190
      6.99705      3.34470      1.76872        -0.004046     -0.009331      0.001747
     11.91157     15.38265     17.11404         0.010607      0.013134     -0.011699
     11.89323      3.40004     17.15157         0.000973     -0.001584     -0.010746
      6.59134     16.03590      1.72065         0.011727     -0.013202      0.001027
     11.68118     15.23771      2.10883         0.016942      0.015600      0.005161
      7.07125      3.35183     17.26955        -0.009101      0.000181     -0.016038
     17.19795      6.93224     15.69070        -0.012509     -0.000579      0.000940
      1.83067     11.86132      3.45589         0.001220      0.006632     -0.009561
      1.74395      6.94087      3.32984        -0.004954     -0.006691     -0.005167
     17.17547     11.78997     15.58084         0.000844      0.011997      0.007475
     17.15547     11.81945      3.43441        -0.001105      0.000263     -0.009770
      1.67136      6.79688     15.91281        -0.004575     -0.001757      0.006319
      1.87760     11.69554     15.51096         0.003288      0.009080      0.007086
     17.23843      7.01039      3.39561        -0.002813     -0.006851     -0.009862
     17.18505     15.49228     11.93666        -0.010384      0.003296     -0.001241
      1.75288      3.33719      7.00183         0.010269      0.000173      0.000930
      1.84673      3.41483     12.02194         0.001511     -0.009454      0.005764
     17.14805     15.47011      7.07750        -0.010886      0.005876     -0.001736
     17.23735      3.41771      7.08584        -0.009399     -0.006621     -0.005499
      1.88648     15.34701     11.75959         0.006364      0.009084      0.009361
      1.58689     15.75543      6.90594         0.007443     -0.007212      0.004916
     17.14699      3.42386     11.94567        -0.004679     -0.004640     -0.002959
     15.85993      6.81130      1.64487         0.004818     -0.007483      0.008408
      3.40011     11.82557     17.14215         0.002833      0.008221     -0.003362
      3.44054      7.03337     17.26149        -0.013145     -0.012272     -0.008004
     15.52241     11.74341      1.91003         0.004973      0.009991      0.004429
      3.42625     11.88707      1.88991        -0.008332      0.013345      0.007247
     15.53100      7.02665     17.18106         0.004885     -0.001262     -0.005331
     15.61770     11.84024     17.18357         0.010138      0.005380     -0.004928
      3.32412      6.94356      1.74730        -0.007919     -0.006878      0.002073
      7.18992     16.95227      3.67431        -0.020789      0.004115     -0.018771
     11.80717      1.86300     15.53160         0.010855      0.010352      0.009607
      6.84923      1.57601     15.92767         0.005471      0.007741     -0.004971
     11.91660     17.02119      3.43730        -0.008065     -0.007079      0.004224
     11.92870     17.01280     15.58217         0.001228     -0.005335      0.001737
      6.95031      1.67874      3.26027         0.001297      0.011513      0.004691
     11.96058      1.82263      3.46637         0.008488      0.000567     -0.009877
      7.08519     16.97020     15.49686        -0.006144      0.003123      0.017852
      0.01483      0.06876      9.65728        -0.001130      0.000004      0.001714
      9.69777      0.06931      0.05205         0.001999     -0.005426      0.002723
      0.03119      9.55843      0.04054        -0.000142     -0.003390      0.003133
 -----------------------------------------------------------------------------------
    total drift:                               -0.001183      0.000928      0.000083


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1577.36051076 eV

  energy  without entropy=    -1577.36051076  energy(sigma->0) =    -1577.36051076
 


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


    POTLOK:  cpu time    0.4754: real time    0.4757


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


 stress matrix after NEB project (eV)
     -0.71155     -0.08509      0.03942
     -0.08509     -0.43125      0.03260
      0.03942      0.03260     -0.75357
  FORCES: max atom, RMS     0.028656    0.012881
  FORCE total and by dimension    0.186660    0.022912
  Stress total and by dimension    1.131312    0.753575
 writing wavefunctions
     LOOP+:  cpu time   65.1839: real time   65.3486
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.026   5.964   0.000   5.990
  2        0.030   5.967   0.000   5.997
  3        0.026   5.964   0.000   5.990
  4        0.142   0.146   0.052   0.339
  5        0.144   0.150   0.054   0.347
  6        0.141   0.147   0.052   0.341
  7        0.142   0.146   0.052   0.340
  8        0.144   0.150   0.053   0.347
  9        0.143   0.148   0.053   0.344
 10        0.141   0.145   0.051   0.337
 11        0.142   0.146   0.052   0.339
 12        0.143   0.148   0.052   0.343
 13        0.142   0.147   0.052   0.341
 14        0.139   0.142   0.050   0.331
 15        0.356   0.259   9.614  10.229
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 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   0.686
 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        0.638   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.686
 31        0.638   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.638   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.869   1.770   0.000   2.640
 41        0.870   1.770   0.000   2.640
 42        0.869   1.771   0.000   2.641
 43        0.869   1.770   0.000   2.639
 44        0.869   1.769   0.000   2.639
 45        0.870   1.771   0.000   2.641
 46        0.869   1.771   0.000   2.641
 47        0.869   1.770   0.000   2.640
 48        0.870   1.772   0.000   2.642
 49        0.869   1.769   0.000   2.638
 50        0.868   1.768   0.000   2.637
 51        0.869   1.772   0.000   2.641
 52        0.869   1.768   0.000   2.637
 53        0.871   1.773   0.000   2.645
 54        0.870   1.772   0.000   2.642
 55        0.869   1.769   0.000   2.638
 56        0.869   1.771   0.000   2.640
 57        0.870   1.770   0.000   2.640
 58        0.870   1.771   0.000   2.641
 59        0.869   1.771   0.000   2.641
 60        0.870   1.770   0.000   2.640
 61        0.869   1.771   0.000   2.640
 62        0.870   1.773   0.000   2.643
 63        0.870   1.770   0.000   2.640
 64        0.875   1.766   0.000   2.641
 65        0.873   1.772   0.000   2.645
 66        0.873   1.768   0.000   2.641
 67        0.874   1.770   0.000   2.644
 68        0.874   1.774   0.000   2.648
 69        0.874   1.767   0.000   2.642
 70        0.873   1.771   0.000   2.644
 71        0.876   1.770   0.000   2.646
 72        0.875   1.766   0.000   2.641
 73        0.873   1.773   0.000   2.646
 74        0.873   1.769   0.000   2.643
 75        0.873   1.770   0.000   2.643
 76        0.873   1.771   0.000   2.644
 77        0.876   1.770   0.000   2.646
 78        0.874   1.772   0.000   2.646
 79        0.874   1.767   0.000   2.641
 80        0.875   1.764   0.000   2.639
 81        0.873   1.774   0.000   2.648
 82        0.874   1.771   0.000   2.645
 83        0.873   1.769   0.000   2.643
 84        0.874   1.773   0.000   2.647
 85        0.875   1.768   0.000   2.642
 86        0.874   1.773   0.000   2.646
 87        0.875   1.768   0.000   2.643
 88        0.861   1.788   0.000   2.649
 89        0.862   1.782   0.000   2.643
 90        0.861   1.781   0.000   2.642
 91        0.861   1.784   0.000   2.646
 92        0.862   1.786   0.000   2.648
 93        0.861   1.786   0.000   2.647
 94        0.861   1.783   0.000   2.644
 95        0.862   1.790   0.000   2.653
 96        0.862   1.790   0.000   2.652
 97        0.862   1.782   0.000   2.644
 98        0.861   1.782   0.000   2.643
 99        0.862   1.786   0.000   2.648
100        0.861   1.782   0.000   2.643
101        0.863   1.790   0.000   2.653
102        0.862   1.787   0.000   2.650
103        0.861   1.784   0.000   2.645
104        0.861   1.788   0.000   2.649
105        0.862   1.784   0.000   2.646
106        0.862   1.786   0.000   2.647
107        0.861   1.784   0.000   2.646
108        0.862   1.784   0.000   2.646
109        0.861   1.786   0.000   2.648
110        0.862   1.785   0.000   2.647
111        0.862   1.787   0.000   2.648
112        1.266   2.574   0.000   3.840
113        1.263   2.583   0.000   3.847
114        1.266   2.578   0.000   3.844
115        1.263   2.585   0.000   3.848
116        1.264   2.584   0.000   3.848
117        1.265   2.574   0.000   3.840
118        1.262   2.584   0.000   3.846
119        1.269   2.581   0.000   3.849
120        1.261   2.569   0.000   3.830
121        1.264   2.579   0.000   3.843
122        1.266   2.577   0.000   3.843
123        1.259   2.572   0.000   3.831
124        1.264   2.580   0.000   3.844
125        1.268   2.555   0.000   3.823
126        1.255   2.572   0.000   3.826
127        1.268   2.575   0.000   3.843
128        1.265   2.577   0.000   3.842
129        1.264   2.585   0.000   3.848
130        1.266   2.580   0.000   3.846
131        1.263   2.585   0.000   3.847
132        1.264   2.582   0.000   3.846
133        1.265   2.574   0.000   3.839
134        1.262   2.585   0.000   3.848
135        1.268   2.579   0.000   3.847
136        1.263   2.587   0.000   3.850
137        1.265   2.575   0.000   3.841
138        1.263   2.580   0.000   3.843
139        1.267   2.577   0.000   3.844
140        1.268   2.574   0.000   3.842
141        1.262   2.585   0.000   3.847
142        1.265   2.575   0.000   3.841
143        1.263   2.579   0.000   3.843
144        1.265   2.573   0.000   3.838
145        1.264   2.583   0.000   3.847
146        1.268   2.576   0.000   3.844
147        1.262   2.584   0.000   3.846
148        1.263   2.583   0.000   3.846
149        1.267   2.575   0.000   3.842
150        1.263   2.585   0.000   3.848
151        1.266   2.578   0.000   3.844
152        1.268   2.579   0.000   3.848
153        1.262   2.580   0.000   3.842
154        1.265   2.572   0.000   3.837
155        1.265   2.576   0.000   3.842
156        1.263   2.582   0.000   3.845
157        1.266   2.578   0.000   3.844
158        1.263   2.581   0.000   3.844
159        1.267   2.569   0.000   3.835
160        1.280   2.560   0.000   3.839
161        1.279   2.566   0.000   3.845
162        1.278   2.565   0.000   3.843
163        1.278   2.565   0.000   3.843
164        1.279   2.569   0.000   3.848
165        1.279   2.561   0.000   3.840
166        1.279   2.565   0.000   3.844
167        1.281   2.566   0.000   3.847
168        1.281   2.565   0.000   3.846
169        1.279   2.567   0.000   3.845
170        1.279   2.564   0.000   3.843
171        1.279   2.568   0.000   3.847
172        1.279   2.568   0.000   3.846
173        1.280   2.560   0.000   3.840
174        1.280   2.565   0.000   3.845
175        1.280   2.564   0.000   3.844
176        1.280   2.560   0.000   3.840
177        1.279   2.567   0.000   3.846
178        1.279   2.566   0.000   3.844
179        1.278   2.565   0.000   3.843
180        1.279   2.567   0.000   3.846
181        1.279   2.560   0.000   3.839
182        1.279   2.565   0.000   3.844
183        1.280   2.565   0.000   3.845
184        1.279   2.566   0.000   3.844
185        1.278   2.563   0.000   3.842
186        1.278   2.565   0.000   3.843
187        1.280   2.561   0.000   3.842
188        1.280   2.563   0.000   3.843
189        1.279   2.565   0.000   3.844
190        1.279   2.560   0.000   3.839
191        1.279   2.566   0.000   3.844
192        1.279   2.560   0.000   3.839
193        1.279   2.567   0.000   3.846
194        1.280   2.563   0.000   3.843
195        1.279   2.565   0.000   3.844
196        1.278   2.566   0.000   3.844
197        1.280   2.561   0.000   3.841
198        1.278   2.566   0.000   3.844
199        1.279   2.565   0.000   3.843
200        1.281   2.560   0.000   3.841
201        1.278   2.563   0.000   3.842
202        1.279   2.559   0.000   3.838
203        1.280   2.565   0.000   3.845
204        1.279   2.562   0.000   3.841
205        1.278   2.565   0.000   3.843
206        1.278   2.565   0.000   3.844
207        1.280   2.557   0.000   3.837
208        1.591   3.626   0.000   5.217
209        1.592   3.612   0.000   5.204
210        1.591   3.626   0.000   5.216
------------------------------------------------
tot      206.686 406.430  10.187 623.302
 

 total amount of memory used by VASP on root node   143860. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39836. kBytes
   fftplans  :      14502. kBytes
   grid      :      35488. kBytes
   one-center:        163. kBytes
   wavefun   :      23871. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      160.249
                            User time (sec):      157.441
                          System time (sec):        2.809
                         Elapsed time (sec):      162.790
  
                   Maximum memory used (kb):      412520.
                   Average memory used (kb):           0.
  
                          Minor page faults:        86641
                          Major page faults:            8
                 Voluntary context switches:         7107
