 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.24  04:21:01
 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 Cr_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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
  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
    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 Cr_pv 02Aug2007               :
 energy of atom  3       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (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 Cr  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 Cr  H  C  N Cl                    
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.987  0.985  0.368- 208 2.70
   2  0.368  0.000  0.986- 209 2.68
   3  0.985  0.366  0.988- 210 2.70
   4  0.863  0.999  0.504- 115 2.11 118 2.11 112 2.16 117 2.17 208 2.60
   5  0.138  1.000  0.503- 116 2.12 113 2.12 114 2.14 119 2.15 208 2.60  10 3.65
   6  0.502  0.140  0.003- 121 2.11 124 2.11 122 2.15 127 2.15 209 2.54  13 3.62  14 3.63
   7  0.001  0.503  0.865- 134 2.11 131 2.11 128 2.16 133 2.17 210 2.60
   8  0.001  0.502  0.140- 129 2.11 132 2.12 130 2.14 135 2.15 210 2.60  12 3.66
   9  0.000  0.863  0.504- 136 2.12 141 2.13 139 2.18 142 2.18 208 2.58
  10  0.001  0.136  0.504- 143 2.11 138 2.11 137 2.14 140 2.14 208 2.60   5 3.65
  11  0.864  0.502  0.002- 147 2.11 150 2.11 149 2.16 144 2.18 210 2.58
  12  0.137  0.501  0.003- 148 2.12 145 2.12 151 2.15 146 2.15 210 2.58   8 3.66
  13  0.502  0.001  0.135- 155 2.12 158 2.13 157 2.15 152 2.17 209 2.51   6 3.62
  14  0.502  0.001  0.870- 156 2.11 153 2.12 154 2.18 159 2.19 209 2.51   6 3.63
  15  0.502  0.858  0.002- 123 2.06 126 2.06 120 2.08 125 2.08 209 2.80
  16  0.892  0.732  0.270-  40 1.09
  17  0.109  0.270  0.732-  41 1.09
  18  0.103  0.265  0.268-  42 1.09
  19  0.888  0.728  0.730-  43 1.09
  20  0.113  0.729  0.730-  44 1.09
  21  0.899  0.264  0.267-  45 1.09
  22  0.893  0.269  0.732-  46 1.09
  23  0.108  0.733  0.270-  47 1.09
  24  0.272  0.893  0.735-  48 1.09
  25  0.732  0.108  0.272-  49 1.09
  26  0.266  0.105  0.268-  50 1.09
  27  0.727  0.890  0.732-  51 1.09
  28  0.726  0.114  0.727-  52 1.09
  29  0.265  0.899  0.263-  53 1.09
  30  0.732  0.895  0.267-  54 1.09
  31  0.273  0.111  0.731-  55 1.09
  32  0.732  0.270  0.894-  56 1.09
  33  0.270  0.731  0.108-  57 1.09
  34  0.265  0.266  0.106-  58 1.09
  35  0.730  0.730  0.895-  59 1.09
  36  0.729  0.729  0.110-  60 1.09
  37  0.265  0.267  0.898-  61 1.09
  38  0.270  0.731  0.896-  62 1.09
  39  0.733  0.270  0.110-  63 1.09
  40  0.845  0.755  0.246-  16 1.09 108 1.40  88 1.40
  41  0.156  0.247  0.755-  17 1.09 109 1.40  89 1.40
  42  0.151  0.242  0.244-  18 1.09 106 1.40  90 1.40
  43  0.841  0.752  0.754-  19 1.09 107 1.40  91 1.40
  44  0.159  0.753  0.755-  20 1.09 110 1.40  92 1.40
  45  0.850  0.242  0.245-  21 1.09  93 1.40 111 1.40
  46  0.845  0.247  0.754-  22 1.09 104 1.40  94 1.40
  47  0.155  0.757  0.245-  23 1.09 105 1.40  95 1.40
  48  0.249  0.845  0.757-  24 1.09  92 1.40  96 1.40
  49  0.756  0.155  0.248-  25 1.09  97 1.40  93 1.40
  50  0.242  0.152  0.244-  26 1.09  98 1.40  90 1.40
  51  0.750  0.843  0.755-  27 1.09  91 1.40  99 1.40
  52  0.751  0.160  0.752-  28 1.09 100 1.40  94 1.40
  53  0.243  0.851  0.242-  29 1.09  95 1.40 101 1.40
  54  0.755  0.847  0.245-  30 1.09  88 1.40 102 1.40
  55  0.248  0.157  0.755-  31 1.09 103 1.40  89 1.40
  56  0.754  0.247  0.846-  32 1.09 104 1.40 100 1.40
  57  0.246  0.756  0.155-  33 1.09 105 1.40 101 1.40
  58  0.242  0.243  0.154-  34 1.09  98 1.40 106 1.40
  59  0.752  0.753  0.847-  35 1.09 107 1.40  99 1.40
  60  0.753  0.754  0.156-  36 1.09 108 1.40 102 1.40
  61  0.244  0.245  0.849-  37 1.09 103 1.40 109 1.40
  62  0.248  0.754  0.848-  38 1.09 110 1.40  96 1.40
  63  0.757  0.246  0.157-  39 1.09 111 1.40  97 1.40
  64  0.848  0.849  0.338- 160 1.35 187 1.36  88 1.46
  65  0.157  0.156  0.661- 186 1.35 161 1.35  89 1.46
  66  0.149  0.149  0.337- 185 1.35 162 1.35  90 1.46
  67  0.843  0.845  0.662- 163 1.35 184 1.35  91 1.46
  68  0.157  0.845  0.662- 164 1.35 189 1.35  92 1.46
  69  0.852  0.149  0.337- 165 1.35 188 1.35  93 1.46
  70  0.844  0.156  0.660- 166 1.35 191 1.35  94 1.46
  71  0.150  0.852  0.335- 190 1.35 167 1.36  95 1.46
  72  0.339  0.847  0.853- 207 1.35 168 1.36  96 1.46
  73  0.661  0.156  0.157- 169 1.35 206 1.35  97 1.46
  74  0.335  0.150  0.152- 170 1.35 205 1.35  98 1.46
  75  0.660  0.845  0.850- 171 1.35 204 1.35  99 1.46
  76  0.659  0.157  0.846- 201 1.35 172 1.35 100 1.46
  77  0.336  0.850  0.148- 200 1.35 173 1.36 101 1.46
  78  0.661  0.847  0.153- 174 1.35 203 1.35 102 1.46
  79  0.337  0.153  0.851- 202 1.35 175 1.36 103 1.46
  80  0.848  0.338  0.849- 197 1.35 176 1.35 104 1.46
  81  0.155  0.662  0.156- 177 1.35 196 1.35 105 1.46
  82  0.149  0.335  0.152- 199 1.35 178 1.35 106 1.46
  83  0.845  0.660  0.848- 198 1.35 179 1.35 107 1.46
  84  0.845  0.660  0.156- 195 1.35 180 1.35 108 1.46
  85  0.150  0.336  0.852- 181 1.35 194 1.36 109 1.46
  86  0.156  0.660  0.848- 182 1.35 193 1.35 110 1.46
  87  0.853  0.335  0.152- 192 1.35 183 1.36 111 1.46
  88  0.815  0.817  0.275-  40 1.40  54 1.40  64 1.46
  89  0.188  0.188  0.724-  55 1.40  41 1.40  65 1.46
  90  0.181  0.181  0.274-  50 1.40  42 1.40  66 1.46
  91  0.811  0.812  0.724-  43 1.40  51 1.40  67 1.46
  92  0.189  0.814  0.725-  44 1.40  48 1.40  68 1.46
  93  0.819  0.183  0.276-  49 1.40  45 1.40  69 1.46
  94  0.813  0.188  0.723-  52 1.40  46 1.40  70 1.46
  95  0.183  0.820  0.273-  47 1.40  53 1.40  71 1.46
  96  0.278  0.815  0.819-  62 1.40  48 1.40  72 1.46
  97  0.725  0.186  0.188-  49 1.40  63 1.40  73 1.46
  98  0.272  0.182  0.184-  50 1.40  58 1.40  74 1.46
  99  0.721  0.813  0.817-  59 1.40  51 1.40  75 1.46
 100  0.722  0.189  0.814-  52 1.40  56 1.40  76 1.46
 101  0.274  0.819  0.182-  57 1.40  53 1.40  77 1.46
 102  0.724  0.815  0.185-  60 1.40  54 1.40  78 1.46
 103  0.276  0.186  0.817-  55 1.40  61 1.40  79 1.46
 104  0.815  0.277  0.815-  56 1.40  46 1.40  80 1.46
 105  0.186  0.725  0.186-  57 1.40  47 1.40  81 1.46
 106  0.181  0.272  0.184-  58 1.40  42 1.40  82 1.46
 107  0.812  0.722  0.815-  59 1.40  43 1.40  83 1.46
 108  0.814  0.724  0.187-  40 1.40  60 1.40  84 1.46
 109  0.184  0.275  0.818-  61 1.40  41 1.40  85 1.46
 110  0.188  0.723  0.816-  62 1.40  44 1.40  86 1.46
 111  0.819  0.274  0.185-  63 1.40  45 1.40  87 1.46
 112  0.868  0.919  0.423- 160 1.33 139 1.35   4 2.16
 113  0.137  0.085  0.577- 161 1.32 138 1.35   5 2.12
 114  0.130  0.078  0.422- 162 1.33 137 1.35   5 2.14
 115  0.865  0.916  0.578- 163 1.32 136 1.35   4 2.11
 116  0.137  0.915  0.576- 164 1.32 141 1.35   5 2.12
 117  0.875  0.075  0.419- 165 1.33 140 1.35   4 2.17
 118  0.864  0.086  0.574- 166 1.32 143 1.35   4 2.11
 119  0.130  0.921  0.422- 167 1.32 142 1.35   5 2.15
 120  0.425  0.863  0.923- 168 1.32 159 1.36  15 2.08
 121  0.575  0.138  0.088- 169 1.32 158 1.35   6 2.11
 122  0.420  0.131  0.081- 170 1.33 157 1.35   6 2.15
 123  0.576  0.865  0.922- 171 1.32 156 1.35  15 2.06
 124  0.574  0.138  0.917- 172 1.32 153 1.35   6 2.11
 125  0.423  0.867  0.079- 173 1.32 152 1.35  15 2.08
 126  0.574  0.865  0.084- 174 1.32 155 1.35  15 2.06
 127  0.420  0.132  0.924- 175 1.32 154 1.35   6 2.15
 128  0.920  0.422  0.870- 176 1.33 149 1.35   7 2.16
 129  0.085  0.576  0.137- 177 1.32 148 1.35   8 2.11
 130  0.080  0.421  0.133- 178 1.33 151 1.35   8 2.14
 131  0.917  0.577  0.868- 179 1.32 150 1.35   7 2.11
 132  0.916  0.575  0.138- 180 1.32 147 1.35   8 2.12
 133  0.077  0.418  0.876- 181 1.33 146 1.35   7 2.17
 134  0.087  0.574  0.866- 182 1.32 145 1.35   7 2.11
 135  0.923  0.420  0.133- 183 1.32 144 1.35   8 2.15
 136  0.915  0.865  0.578- 184 1.32 115 1.35   9 2.12
 137  0.080  0.128  0.422- 185 1.32 114 1.35  10 2.14
 138  0.086  0.135  0.577- 186 1.32 113 1.35  10 2.11
 139  0.919  0.869  0.423- 187 1.33 112 1.35   9 2.18
 140  0.923  0.128  0.421- 188 1.32 117 1.35  10 2.14
 141  0.087  0.863  0.576- 189 1.32 116 1.35   9 2.13
 142  0.077  0.874  0.418- 190 1.33 119 1.35   9 2.18
 143  0.916  0.135  0.576- 191 1.32 118 1.35  10 2.11
 144  0.878  0.416  0.078- 192 1.33 135 1.35  11 2.18
 145  0.137  0.574  0.918- 193 1.32 134 1.35  12 2.12
 146  0.130  0.420  0.924- 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  0.575  0.087- 196 1.32 129 1.35  12 2.12
 149  0.870  0.422  0.921- 197 1.33 128 1.35  11 2.16
 150  0.867  0.576  0.919- 198 1.32 131 1.35  11 2.11
 151  0.129  0.420  0.082- 199 1.33 130 1.35  12 2.15
 152  0.420  0.922  0.124- 200 1.33 125 1.35  13 2.17
 153  0.573  0.088  0.866- 201 1.32 124 1.35  14 2.12
 154  0.417  0.078  0.877- 202 1.33 127 1.35  14 2.18
 155  0.574  0.916  0.133- 203 1.32 126 1.35  13 2.12
 156  0.575  0.916  0.872- 204 1.32 123 1.35  14 2.11
 157  0.420  0.080  0.131- 205 1.32 122 1.35  13 2.15
 158  0.575  0.087  0.137- 206 1.32 121 1.35  13 2.13
 159  0.420  0.920  0.880- 207 1.33 120 1.36  14 2.19
 160  0.823  0.907  0.371- 112 1.33  64 1.35
 161  0.182  0.097  0.629- 113 1.32  65 1.35
 162  0.175  0.090  0.369- 114 1.33  66 1.35
 163  0.819  0.904  0.630- 115 1.32  67 1.35
 164  0.181  0.904  0.630- 116 1.32  68 1.35
 165  0.830  0.087  0.366- 117 1.33  69 1.35
 166  0.818  0.098  0.627- 118 1.32  70 1.35
 167  0.176  0.909  0.370- 119 1.32  71 1.36
 168  0.375  0.817  0.908- 120 1.32  72 1.36
 169  0.628  0.182  0.099- 121 1.32  73 1.35
 170  0.367  0.175  0.092- 122 1.33  74 1.35
 171  0.628  0.820  0.910- 123 1.32  75 1.35
 172  0.627  0.182  0.905- 124 1.32  76 1.35
 173  0.371  0.822  0.092- 125 1.32  77 1.36
 174  0.628  0.821  0.095- 126 1.32  78 1.35
 175  0.371  0.179  0.909- 127 1.32  79 1.36
 176  0.908  0.370  0.824- 128 1.33  80 1.35
 177  0.096  0.629  0.181- 129 1.32  81 1.35
 178  0.091  0.368  0.178- 130 1.33  82 1.35
 179  0.904  0.629  0.823- 131 1.32  83 1.35
 180  0.905  0.629  0.181- 132 1.32  84 1.35
 181  0.088  0.365  0.830- 133 1.33  85 1.35
 182  0.098  0.627  0.822- 134 1.32  86 1.35
 183  0.909  0.370  0.180- 135 1.32  87 1.36
 184  0.903  0.820  0.630- 136 1.32  67 1.35
 185  0.090  0.173  0.369- 137 1.32  66 1.35
 186  0.097  0.180  0.629- 138 1.32  65 1.35
 187  0.908  0.825  0.369- 139 1.33  64 1.36
 188  0.910  0.175  0.371- 140 1.32  69 1.35
 189  0.099  0.819  0.629- 141 1.32  68 1.35
 190  0.088  0.830  0.364- 142 1.33  71 1.35
 191  0.905  0.179  0.629- 143 1.32  70 1.35
 192  0.833  0.362  0.089- 144 1.33  87 1.35
 193  0.180  0.628  0.907- 145 1.32  86 1.35
 194  0.176  0.369  0.910- 146 1.32  85 1.36
 195  0.819  0.626  0.099- 147 1.32  84 1.35
 196  0.180  0.628  0.097- 148 1.32  81 1.35
 197  0.825  0.369  0.909- 149 1.33  80 1.35
 198  0.821  0.628  0.907- 150 1.32  83 1.35
 199  0.173  0.366  0.092- 151 1.33  82 1.35
 200  0.366  0.912  0.168- 152 1.33  77 1.35
 201  0.626  0.099  0.821- 153 1.32  76 1.35
 202  0.365  0.090  0.831- 154 1.33  79 1.35
 203  0.628  0.906  0.177- 155 1.32  78 1.35
 204  0.627  0.905  0.827- 156 1.32  75 1.35
 205  0.367  0.091  0.176- 157 1.32  74 1.35
 206  0.629  0.097  0.181- 158 1.32  73 1.35
 207  0.366  0.911  0.836- 159 1.33  72 1.35
 208  0.000  0.999  0.510-   9 2.58  10 2.60   5 2.60   4 2.60   1 2.70
 209  0.509  0.006  0.002-  14 2.51  13 2.51   6 2.54   2 2.68  15 2.80
 210  0.001  0.507  0.002-  11 2.58  12 2.58   7 2.60   8 2.60   3 2.70
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   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=  17974
   dimension x,y,z NGX =   140 NGY =  144 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  288 NGZF=  280
   support grid    NGXF=   280 NGYF=  288 NGZF=  280
   ions per type =               3  11   1  24  72  96   3
 NGX,Y,Z   is equivalent  to a cutoff of  12.33, 12.65, 12.33 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.65, 25.30, 24.66 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.10 35.19 35.09*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=  -0.815E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  22.99 24.30 52.00  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 =  0.45E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.12       216.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.826543  1.561940  9.295144  0.683174
  Thomas-Fermi vector in A             =   1.938593
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          116
 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 :     6744.46
      direct lattice vectors                 reciprocal lattice vectors
    18.880295957  0.000358223  0.003452329     0.052965273 -0.000001003 -0.000009689
     0.000358626 18.927429646  0.001497120    -0.000001002  0.052833376 -0.000004190
     0.003452397  0.001496747 18.873261933    -0.000009688 -0.000004191  0.052985014

  length of vectors
    18.880296276 18.927429709 18.873262308     0.052965274  0.052833376  0.052985015


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6744.46
      direct lattice vectors                 reciprocal lattice vectors
    18.880295957  0.000358223  0.003452329     0.052965273 -0.000001003 -0.000009689
     0.000358626 18.927429646  0.001497120    -0.000001002  0.052833376 -0.000004190
     0.003452397  0.001496747 18.873261933    -0.000009688 -0.000004191  0.052985014

  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) 
   0.98685980  0.98531050  0.36832414
   0.36822702  0.00008094  0.98622796
   0.98532451  0.36619809  0.98781070
   0.86264545  0.99948048  0.50405359
   0.13807745  0.99973727  0.50349413
   0.50220296  0.13967697  0.00271957
   0.00062046  0.50281342  0.86469022
   0.00099926  0.50238729  0.14002796
   0.00031881  0.86270271  0.50440975
   0.00105893  0.13594429  0.50351300
   0.86413699  0.50167282  0.00232740
   0.13745130  0.50111225  0.00260449
   0.50153362  0.00136670  0.13507344
   0.50244644  0.00099372  0.86955895
   0.50154798  0.85818662  0.00231140
   0.89216589  0.73215101  0.26976385
   0.10862794  0.26985577  0.73155298
   0.10320867  0.26466045  0.26786294
   0.88804792  0.72843746  0.73029260
   0.11284980  0.72867563  0.73021132
   0.89917466  0.26364532  0.26699047
   0.89295358  0.26926135  0.73155685
   0.10800180  0.73327694  0.26967831
   0.27167972  0.89250645  0.73468518
   0.73185154  0.10828789  0.27154136
   0.26594491  0.10460291  0.26760797
   0.72706130  0.89023411  0.73229457
   0.72589002  0.11390038  0.72726503
   0.26470498  0.89929913  0.26332384
   0.73205139  0.89504166  0.26708646
   0.27251467  0.11123638  0.73062636
   0.73172992  0.26975295  0.89381793
   0.26976236  0.73142530  0.10848012
   0.26509844  0.26629636  0.10646947
   0.72954093  0.72989304  0.89490459
   0.72883064  0.72937342  0.11012309
   0.26540180  0.26652752  0.89791869
   0.26986413  0.73055626  0.89602712
   0.73282658  0.26960568  0.11026374
   0.84486646  0.75533598  0.24629619
   0.15581025  0.24677907  0.75537778
   0.15062527  0.24169158  0.24436095
   0.84099671  0.75178565  0.75412354
   0.15919794  0.75260210  0.75481089
   0.85029106  0.24224254  0.24510929
   0.84475462  0.24714018  0.75426991
   0.15462316  0.75709314  0.24545321
   0.24851000  0.84484886  0.75733899
   0.75619257  0.15472985  0.24765659
   0.24222250  0.15162215  0.24424325
   0.75046441  0.84286356  0.75527258
   0.75084081  0.15957928  0.75195846
   0.24281983  0.85054397  0.24178324
   0.75471757  0.84697149  0.24482712
   0.24800287  0.15741659  0.75483550
   0.75400313  0.24742580  0.84550814
   0.24562564  0.75607786  0.15471306
   0.24170081  0.24256667  0.15356288
   0.75184768  0.75258995  0.84677189
   0.75306233  0.75382006  0.15641131
   0.24408206  0.24492560  0.84886125
   0.24759950  0.75361062  0.84805303
   0.75674344  0.24557080  0.15693630
   0.84774938  0.84888022  0.33784634
   0.15655911  0.15578738  0.66090516
   0.14942054  0.14867536  0.33676275
   0.84326127  0.84457994  0.66178408
   0.15730269  0.84512758  0.66203827
   0.85205515  0.14873020  0.33695955
   0.84431070  0.15624308  0.65984520
   0.14977027  0.85227603  0.33520475
   0.33925642  0.84675638  0.85294694
   0.66111099  0.15586944  0.15726292
   0.33492605  0.15049657  0.15151532
   0.65961894  0.84543444  0.85043736
   0.65882410  0.15744971  0.84567786
   0.33597424  0.85041646  0.14826409
   0.66056741  0.84676867  0.15298372
   0.33684940  0.15254185  0.85125077
   0.84845589  0.33803616  0.84879894
   0.15493271  0.66153629  0.15562306
   0.14873048  0.33479133  0.15189506
   0.84498071  0.66025754  0.84791884
   0.84526717  0.66027368  0.15610356
   0.15000555  0.33592947  0.85169057
   0.15623787  0.65971004  0.84758284
   0.85294614  0.33457354  0.15192363
   0.81512314  0.81661250  0.27544700
   0.18773238  0.18767572  0.72407308
   0.18133073  0.18131592  0.27434964
   0.81054548  0.81231979  0.72416552
   0.18913124  0.81371041  0.72539336
   0.81874414  0.18270170  0.27596130
   0.81253958  0.18843644  0.72260496
   0.18313338  0.81951779  0.27334177
   0.27772297  0.81454881  0.81857984
   0.72519063  0.18619267  0.18810885
   0.27226428  0.18226074  0.18376936
   0.72125612  0.81297194  0.81666873
   0.72180878  0.18884200  0.81359997
   0.27400825  0.81864306  0.18235419
   0.72362573  0.81541465  0.18527274
   0.27585539  0.18589200  0.81736000
   0.81514799  0.27675535  0.81549928
   0.18579939  0.72546433  0.18604428
   0.18088157  0.27224140  0.18389709
   0.81175876  0.72205941  0.81548683
   0.81376985  0.72390542  0.18675345
   0.18403091  0.27533427  0.81775172
   0.18828324  0.72264968  0.81612644
   0.81925050  0.27351094  0.18540050
   0.86800485  0.91893805  0.42344973
   0.13677058  0.08466749  0.57660309
   0.13030437  0.07822783  0.42197756
   0.86512291  0.91579129  0.57786684
   0.13705409  0.91479289  0.57643280
   0.87535588  0.07500120  0.41854056
   0.86353446  0.08626903  0.57436916
   0.13034934  0.92141789  0.42159647
   0.42537326  0.86327177  0.92324258
   0.57485153  0.13818635  0.08790259
   0.41989301  0.13088775  0.08074992
   0.57581277  0.86492691  0.92236717
   0.57424231  0.13845630  0.91692153
   0.42257695  0.86671362  0.07857325
   0.57430567  0.86453044  0.08369369
   0.42044701  0.13239130  0.92358175
   0.92001870  0.42209262  0.86992179
   0.08531911  0.57583171  0.13712115
   0.07971058  0.42114129  0.13310653
   0.91690066  0.57667587  0.86822306
   0.91552522  0.57478831  0.13810166
   0.07657066  0.41752377  0.87577975
   0.08692047  0.57363323  0.86607186
   0.92288434  0.42032966  0.13318337
   0.91541224  0.86510409  0.57806672
   0.07960765  0.12834967  0.42229971
   0.08574765  0.13456958  0.57663230
   0.91931502  0.86894885  0.42252767
   0.92307710  0.12807225  0.42148843
   0.08737955  0.86344036  0.57598234
   0.07691840  0.87399750  0.41839805
   0.91551129  0.13521437  0.57566503
   0.87751969  0.41573045  0.07802192
   0.13652149  0.57434305  0.91756575
   0.12968020  0.41962597  0.92369428
   0.86386773  0.57268567  0.08868898
   0.13616068  0.57515951  0.08685138
   0.86964999  0.42155750  0.92099959
   0.86666175  0.57633837  0.91907033
   0.12915993  0.41998897  0.08158395
   0.41961897  0.92182584  0.12426899
   0.57334203  0.08790881  0.86641351
   0.41736396  0.07834599  0.87672242
   0.57442961  0.91611566  0.13335985
   0.57503708  0.91606197  0.87222884
   0.42004047  0.08030954  0.13118186
   0.57519037  0.08667834  0.13742269
   0.42031026  0.92027511  0.87993910
   0.82294760  0.90743490  0.37083364
   0.18168486  0.09694204  0.62892984
   0.17452825  0.08974888  0.36867146
   0.81948036  0.90395971  0.62973309
   0.18126260  0.90430781  0.62976609
   0.83039994  0.08689269  0.36560204
   0.81843480  0.09843063  0.62662815
   0.17623379  0.90898200  0.37012790
   0.37536666  0.81703313  0.90757766
   0.62813643  0.18201343  0.09934101
   0.36685486  0.17528584  0.09235929
   0.62817208  0.82035456  0.90979467
   0.62722748  0.18245958  0.90492102
   0.37062060  0.82173382  0.09230573
   0.62760816  0.82069902  0.09497800
   0.37058997  0.17910182  0.90875189
   0.90784281  0.37008040  0.82445800
   0.09606472  0.62944918  0.18071948
   0.09075572  0.36812033  0.17760870
   0.90438639  0.62873798  0.82316064
   0.90487301  0.62912743  0.18079780
   0.08824611  0.36513599  0.83026128
   0.09823300  0.62663368  0.82176800
   0.90872552  0.37015884  0.17975423
   0.90275282  0.82002542  0.63014204
   0.09035786  0.17292496  0.36924773
   0.09710834  0.17961677  0.62894140
   0.90767750  0.82479991  0.36914560
   0.90971332  0.17454240  0.37094955
   0.09906328  0.81934278  0.62913721
   0.08802958  0.83029833  0.36428695
   0.90450092  0.17949109  0.62870100
   0.83332348  0.36191701  0.08871923
   0.18038931  0.62776870  0.90700418
   0.17594727  0.36904616  0.90982948
   0.81940050  0.62576000  0.09895451
   0.18028787  0.62837637  0.09743238
   0.82457870  0.36919087  0.90885564
   0.82115513  0.62819452  0.90741466
   0.17282042  0.36616014  0.09213061
   0.36555583  0.91245656  0.16813532
   0.62586302  0.09885793  0.82129000
   0.36501486  0.09000986  0.83104315
   0.62809046  0.90582769  0.17710852
   0.62714011  0.90470434  0.82684331
   0.36720027  0.09149447  0.17595927
   0.62875333  0.09682156  0.18140131
   0.36631779  0.91065498  0.83567388
   0.00044123  0.99895320  0.51011123
   0.50933154  0.00567769  0.00225786
   0.00073359  0.50749873  0.00221995
 
 position of ions in cartesian coordinates  (Angst):
  18.63383000 18.65030000  6.95636000
   6.95564000  0.00314000 18.61461000
  18.60676000  6.93302000 18.64716000
  16.28910000 18.91866000  9.51761000
   2.60904000 18.92326000  9.50455000
   9.48180000  2.64391000  0.05327000
   0.01488000  9.51826000 16.32028000
   0.01953000  9.50911000  2.64354000
   0.00807000 16.32950000  9.52115000
   0.02178000  2.57383000  9.50314000
  16.31535000  9.49569000  0.04766000
   2.59531000  9.48482000  0.05038000
   9.46957000  0.02625000  2.55101000
   9.48934000  0.02029000 16.41315000
   9.46969000 16.24345000  0.04664000
  16.84555000 13.85846000  5.09550000
   2.05355000  5.10881000 13.80757000
   1.94963000  5.00978000  5.05620000
  16.76939000 13.78886000 13.78716000
   2.13342000 13.79309000 13.78295000
  16.97770000  4.99085000  5.04248000
  16.86185000  5.09784000 13.81035000
   2.04030000 13.87949000  5.09118000
   5.13225000 16.89405000 13.86818000
  13.81855000  2.05028000  5.12756000
   5.02208000  1.98036000  5.05171000
  13.72998000 16.85120000 13.82463000
  13.70757000  2.15719000 13.72854000
   4.99894000 17.02191000  4.97204000
  13.82259000 16.94150000  5.04466000
   5.14772000  2.10661000 13.79041000
  13.81846000  5.10733000 16.87219000
   5.09383000 13.84426000  2.04940000
   5.00560000  5.04056000  2.01074000
  13.77730000 13.81660000 16.89338000
  13.76118000 13.80559000  2.08199000
   5.01406000  5.04612000 16.94797000
   5.09847000 13.82899000 16.91298000
  13.83646000  5.10337000  2.08397000
  15.95245000 14.29724000  4.65246000
   2.94444000  4.67208000 14.25735000
   2.84478000  4.57502000  4.61277000
  15.88114000 14.23080000 14.23680000
   3.00858000 14.24601000 14.24742000
  16.05468000  4.58570000  4.62931000
  15.95191000  4.67916000 14.23882000
   2.92045000 14.33025000  4.63417000
   4.69486000 15.99204000 14.29558000
  14.27805000  2.92928000  4.67693000
   4.57413000  2.87027000  4.61073000
  14.17190000 15.95464000 14.25831000
  14.17875000  3.02182000 14.19474000
   4.58565000 16.09906000  4.56535000
  14.25044000 16.03163000  4.62456000
   4.68503000  2.98071000 14.24730000
  14.23881000  4.68467000 15.96047000
   4.63829000 14.31093000  2.92192000
   4.56400000  4.59148000  2.89943000
  14.19830000 14.24613000 15.98507000
  14.21885000 14.26838000  2.95572000
   4.61136000  4.63717000 16.02199000
   4.67795000 14.26527000 16.00751000
  14.28817000  4.64853000  2.96488000
  16.00723000 16.06793000  6.38046000
   2.95822000  2.94970000 12.47421000
   2.82232000  2.81460000  6.35655000
  15.92361000 15.98702000 12.49420000
   2.97251000 15.99714000 12.49663000
  16.08827000  2.81589000  6.36269000
  15.94317000  2.95857000 12.45658000
   2.82917000 16.13195000  6.32820000
   6.40851000 16.02832000 16.10033000
  12.48257000  2.95068000  2.97058000
   6.32408000  2.84886000  2.86097000
  12.45704000 16.00341000 16.05407000
  12.44177000  2.98162000 15.96321000
   6.34411000 16.09654000  2.80066000
  12.47254000 16.02762000  2.89085000
   6.36281000  2.88862000 16.06727000
  16.02215000  6.39973000 16.02304000
   2.92595000 12.52147000  2.93864000
   2.80872000  6.33702000  2.86777000
  15.95665000 12.49855000 16.00690000
  15.95967000 12.49782000  2.95009000
   2.83521000  6.35961000 16.07520000
   2.95298000 12.48794000 15.99818000
  16.10452000  6.33315000  2.87074000
  15.39101000 15.45708000  5.20262000
   3.54701000  3.55337000 13.66655000
   3.42459000  3.43232000  5.17877000
  15.30613000 15.37650000 13.67138000
   3.57365000 15.40260000 13.69241000
  15.45915000  3.45878000  5.21139000
  15.34355000  3.56799000 13.64100000
   3.45885000 15.51184000  5.16071000
   5.24661000 15.41864000 15.45145000
  13.69253000  3.52469000  3.55301000
   5.14113000  3.45010000  3.46954000
  13.62064000 15.38895000 15.41691000
  13.63084000  3.57577000 15.35806000
   5.17428000 15.49518000  3.44379000
  13.66320000 15.43424000  3.50042000
   5.21112000  3.51978000 15.42748000
  15.39315000  5.23978000 15.39436000
   3.50885000 13.73152000  3.51299000
   3.41583000  5.15317000  3.47177000
  15.32932000 13.66824000 15.39478000
  15.36512000 13.70224000  3.52854000
   3.47748000  5.21266000 15.43469000
   3.55792000 13.67919000 15.40470000
  15.46843000  5.17743000  3.50235000
  16.38998000 17.39408000  7.99625000
   2.58429000  1.60345000 10.88298000
   2.46167000  1.48133000  7.96466000
  16.33610000 17.33475000 10.91059000
   2.58994000 17.31559000 10.88101000
  16.52845000  1.42052000  7.90236000
  16.30580000  1.63402000 10.84333000
   2.46282000 17.44075000  7.95873000
   8.03467000 16.34105000 17.42736000
  10.85372000  2.61585000  1.66120000
   7.92803000  2.47764000  1.52566000
  10.87501000 16.37243000 17.41136000
  10.84508000  2.62220000 17.30749000
   7.97896000 16.40493000  1.48569000
  10.84366000 16.36367000  1.58285000
   7.94140000  2.50736000 17.43265000
  17.37338000  7.99076000 16.42207000
   1.61153000 10.89925000  2.58908000
   1.50557000  7.97135000  2.51306000
  17.31456000 10.91662000 16.39023000
  17.28607000 10.87980000  2.61045000
   1.44885000  7.90399000 16.52971000
   1.64428000 10.85873000 16.34676000
  17.42494000  7.95629000  2.51742000
  17.28556000 16.37539000 10.91446000
   1.50452000  2.42999000  7.97064000
   1.62098000  2.54795000 10.88343000
  17.35871000 16.44793000  7.97895000
  17.42947000  2.42504000  7.95824000
   1.65205000 16.34360000 10.87226000
   1.45400000 16.54318000  7.89811000
  17.28716000  2.56045000 10.86804000
  16.56825000  7.86914000  1.47618000
   2.58094000 10.87226000 17.31879000
   2.45174000  7.94387000 17.43420000
  16.31059000 10.83991000  1.67769000
   2.57126000 10.88647000  1.64050000
  16.42258000  7.98069000 17.38590000
  16.36621000 10.91029000 17.34971000
   2.43901000  7.94948000  1.54083000
   7.92329000 17.44813000  2.34819000
  10.82789000  1.66539000 16.35416000
   7.88301000  1.48435000 16.54817000
  10.84619000 17.34012000  2.52029000
  10.86021000 17.34021000 16.46516000
   7.93097000  1.52040000  2.47740000
  10.86027000  1.64101000  2.59573000
   7.93895000 17.41991000 16.61015000
  15.53910000 17.17626000  7.00304000
   3.43247000  1.83587000 11.87073000
   3.29645000  1.69933000  6.95877000
  15.47453000 17.11087000 11.88930000
   3.42479000 17.11723000 11.88772000
  15.67949000  1.64550000  6.90310000
  15.45449000  1.86427000 11.82949000
   3.32895000 17.20531000  6.98749000
   7.09046000 15.46583000 17.13147000
  11.85981000  3.44542000  1.87733000
   6.92671000  3.31798000  1.74465000
  11.86351000 15.52879000 17.17419000
  11.84543000  3.45507000 17.08125000
   6.99804000 15.55358000  1.74462000
  11.85005000 15.53409000  1.79594000
   7.00005000  3.39143000 17.15266000
  17.14332000  7.00623000 15.56390000
   1.81458000 11.91416000  3.41204000
   1.71424000  6.96787000  3.35292000
  17.07815000 11.90195000 15.53979000
  17.08512000 11.90836000  3.41631000
   1.66911000  6.91236000 15.67059000
   1.85773000 11.86183000 15.51072000
  17.15776000  7.00675000  3.39624000
  17.04671000 15.52224000 11.89718000
   1.70732000  3.27361000  6.96948000
   1.83567000  3.40066000 11.87078000
  17.13879000 15.61222000  6.97135000
  17.17700000  3.30452000  7.00443000
   1.87281000 15.50903000 11.87544000
   1.66358000 15.71599000  6.87683000
  17.07948000  3.39857000 11.86903000
  15.73383000  6.85059000  1.67784000
   3.40916000 11.88347000 17.11969000
   3.32521000  6.98652000 17.17261000
  15.47109000 11.84447000  1.87136000
   3.40445000 11.89376000  1.84043000
  15.57156000  6.98949000 17.15647000
  15.50701000 11.89176000 17.12965000
   3.26335000  6.93067000  1.73995000
   6.90271000 17.27084000  3.17589000
  11.81935000  1.87258000 15.50273000
   6.89449000  1.70503000 15.68589000
  11.85947000 17.14548000  3.34614000
  11.84377000 17.12519000 15.60875000
   6.93349000  1.73215000  3.32233000
  11.87171000  1.83308000  3.42595000
   6.91940000 17.23774000 15.77452000
   0.01045000 18.90838000  9.62896000
   9.61634000  0.10765000  0.04438000
   0.01404000  9.60565000  0.04266000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   90792

 maximum and minimum number of plane-waves per node :      9082     9077

 maximum number of plane-waves:     90792
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

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

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


 total amount of memory used by VASP on root node   184309. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39661. kBytes
   fftplans  :      14052. kBytes
   grid      :      51853. kBytes
   one-center:        326. kBytes
   wavefun   :      48417. kBytes
 
     INWAV:  cpu time    6.1532: real time    6.1671
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          813 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0132: real time    0.0132


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


    POTLOK:  cpu time    0.7871: real time    0.7919
    SETDIJ:  cpu time    0.0408: real time    0.0408
    TRIAL :  cpu time   11.8848: real time   11.9190
    CORREC:  cpu time    4.3961: real time    4.4077
    CHARGE:  cpu time    1.1639: real time    1.1650
    --------------------------------------------
      LOOP:  cpu time   18.2946: real time   18.3464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572434E+04  (-0.1251755E-08)
 number of electron     868.0000000 magnetization       4.0000004
 augmentation part       43.1880487 magnetization       2.2018467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       535.59806580
  Ewald energy   TEWEN  =     51410.25695341
  -Hartree energ DENC   =    -87526.70698965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2672.17994135
  PAW double counting   =     84262.41030427   -84188.31402698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10456.34288660
  atomic energy  EATOM  =     41718.48456719
  ---------------------------------------------------
  free energy    TOTEN  =     -1572.43407120 eV

  energy without entropy =    -1572.43407120  energy(sigma->0) =    -1572.43407120


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




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


    POTLOK:  cpu time    0.7824: real time    0.7853
    SETDIJ:  cpu time    0.0406: real time    0.0406
    TRIAL :  cpu time   11.7249: real time   11.7680
    CORREC:  cpu time    4.3838: real time    4.3976
    CHARGE:  cpu time    1.1572: real time    1.1608
    --------------------------------------------
      LOOP:  cpu time   18.0902: real time   18.1539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8440111E-09  (-0.1000262E-08)
 number of electron     868.0000000 magnetization       4.0000004
 augmentation part       43.1880490 magnetization       2.2018478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       535.59806580
  Ewald energy   TEWEN  =     51410.25695341
  -Hartree energ DENC   =    -87526.70691794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2672.17994290
  PAW double counting   =     84262.41573596   -84188.31946133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10456.34295719
  atomic energy  EATOM  =     41718.48456719
  ---------------------------------------------------
  free energy    TOTEN  =     -1572.43407120 eV

  energy without entropy =    -1572.43407120  energy(sigma->0) =    -1572.43407120


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


  average scaling for gradient   1.1295


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0025  0.5201  0.6991  0.7089  0.9406
  (the norm of the test charge is              1.0000)
       1 -54.0077       2 -53.9605       3 -53.9903       4 -44.1963       5 -44.1178
       6 -44.0099       7 -44.1838       8 -44.1003       9 -44.2882      10 -44.0806
      11 -44.2128      12 -44.1092      13 -44.1014      14 -44.2204      15 -78.4867
      16 -39.9913      17 -40.0857      18 -40.1481      19 -39.7574      20 -39.9118
      21 -40.1390      22 -39.9858      23 -40.0775      24 -40.0277      25 -40.0742
      26 -40.1392      27 -39.7843      28 -39.9027      29 -40.1569      30 -40.0090
      31 -40.0880      32 -39.9723      33 -40.0653      34 -40.1437      35 -39.7592
      36 -39.9100      37 -40.1382      38 -39.9915      39 -40.0705      40 -56.9314
      41 -57.0480      42 -57.0937      43 -56.7006      44 -56.8976      45 -57.0714
      46 -56.9189      47 -57.0407      48 -56.9682      49 -57.0313      50 -57.0854
      51 -56.7258      52 -56.8757      53 -57.1000      54 -56.9513      55 -57.0443
      56 -56.9097      57 -57.0343      58 -57.0882      59 -56.7053      60 -56.8990
      61 -57.0733      62 -56.9364      63 -57.0341      64 -58.5402      65 -58.2284
      66 -58.4384      67 -58.0815      68 -58.1943      69 -58.5212      70 -58.1762
      71 -58.5336      72 -58.6023      73 -58.1868      74 -58.4388      75 -58.1516
      76 -58.1399      77 -58.5608      78 -58.2379      79 -58.5410      80 -58.5341
      81 -58.2150      82 -58.4370      83 -58.0608      84 -58.1774      85 -58.5158
      86 -58.1708      87 -58.5332      88 -57.3736      89 -57.4080      90 -57.4845
      91 -57.1089      92 -57.3122      93 -57.4595      94 -57.2747      95 -57.4827
      96 -57.3908      97 -57.3915      98 -57.4832      99 -57.1193     100 -57.2663
     101 -57.4856     102 -57.3101     103 -57.4689     104 -57.3498     105 -57.4007
     106 -57.4886     107 -57.0966     108 -57.2933     109 -57.4703     110 -57.2917
     111 -57.4660     112 -73.5369     113 -73.1967     114 -73.3911     115 -73.0960
     116 -73.1726     117 -73.4885     118 -73.1800     119 -73.4943     120 -73.8505
     121 -73.1382     122 -73.3803     123 -73.4100     124 -73.1189     125 -73.7729
     126 -73.4577     127 -73.5072     128 -73.5409     129 -73.1802     130 -73.3810
     131 -73.0802     132 -73.1679     133 -73.4747     134 -73.1644     135 -73.5018
     136 -73.1058     137 -73.3870     138 -73.1935     139 -73.5414     140 -73.4920
     141 -73.1899     142 -73.4978     143 -73.1716     144 -73.4918     145 -73.1584
     146 -73.4832     147 -73.1744     148 -73.1801     149 -73.5445     150 -73.0790
     151 -73.3825     152 -73.5084     153 -73.1304     154 -73.5098     155 -73.2239
     156 -73.1789     157 -73.3894     158 -73.1396     159 -73.5838     160 -72.3845
     161 -72.0681     162 -72.2623     163 -71.9405     164 -72.0391     165 -72.3576
     166 -72.0261     167 -72.3591     168 -72.4486     169 -72.0272     170 -72.2714
     171 -72.0119     172 -71.9926     173 -72.3951     174 -72.0802     175 -72.3802
     176 -72.3830     177 -72.0548     178 -72.2590     179 -71.9193     180 -72.0237
     181 -72.3484     182 -72.0157     183 -72.3621     184 -71.9364     185 -72.2637
     186 -72.0685     187 -72.3802     188 -72.3533     189 -72.0298     190 -72.3592
     191 -72.0289     192 -72.3670     193 -72.0140     194 -72.3425     195 -72.0190
     196 -72.0503     197 -72.3824     198 -71.9159     199 -72.2572     200 -72.3853
     201 -71.9874     202 -72.3794     203 -72.0858     204 -72.0188     205 -72.2597
     206 -72.0217     207 -72.4521     208 -99.5013     209 -99.3239     210 -99.4859
 
 
 
 E-fermi :  -2.8798     XC(G=0):  -3.8116     alpha+bet : -2.8789


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.6837      1.00000
      2     -46.6657      1.00000
      3     -46.4797      1.00000
      4     -28.1968      1.00000
      5     -28.1881      1.00000
      6     -28.1802      1.00000
      7     -28.1771      1.00000
      8     -28.1718      1.00000
      9     -28.1586      1.00000
     10     -28.1473      1.00000
     11     -28.1462      1.00000
     12     -28.1291      1.00000
     13     -26.6553      1.00000
     14     -26.5940      1.00000
     15     -26.5843      1.00000
     16     -26.5767      1.00000
     17     -26.5641      1.00000
     18     -26.5511      1.00000
     19     -26.5472      1.00000
     20     -26.5370      1.00000
     21     -26.5327      1.00000
     22     -26.4745      1.00000
     23     -26.4647      1.00000
     24     -26.4592      1.00000
     25     -26.2921      1.00000
     26     -26.2584      1.00000
     27     -26.2410      1.00000
     28     -26.2344      1.00000
     29     -26.2189      1.00000
     30     -26.2060      1.00000
     31     -26.2053      1.00000
     32     -26.2010      1.00000
     33     -26.2009      1.00000
     34     -26.1707      1.00000
     35     -26.1258      1.00000
     36     -26.1147      1.00000
     37     -21.6907      1.00000
     38     -21.6089      1.00000
     39     -21.5978      1.00000
     40     -21.5931      1.00000
     41     -21.5658      1.00000
     42     -21.5354      1.00000
     43     -21.5329      1.00000
     44     -21.5210      1.00000
     45     -21.5169      1.00000
     46     -21.4455      1.00000
     47     -21.4369      1.00000
     48     -21.4256      1.00000
     49     -21.3373      1.00000
     50     -21.2751      1.00000
     51     -21.2686      1.00000
     52     -21.2610      1.00000
     53     -21.2288      1.00000
     54     -21.2226      1.00000
     55     -21.2189      1.00000
     56     -21.2174      1.00000
     57     -21.2086      1.00000
     58     -21.1838      1.00000
     59     -21.1309      1.00000
     60     -21.1142      1.00000
     61     -20.3793      1.00000
     62     -20.3431      1.00000
     63     -20.3381      1.00000
     64     -20.3343      1.00000
     65     -20.2468      1.00000
     66     -20.2263      1.00000
     67     -20.2184      1.00000
     68     -19.9894      1.00000
     69     -19.9469      1.00000
     70     -19.9396      1.00000
     71     -19.8986      1.00000
     72     -19.8426      1.00000
     73     -19.8329      1.00000
     74     -19.7850      1.00000
     75     -19.7653      1.00000
     76     -19.7526      1.00000
     77     -19.6894      1.00000
     78     -19.6837      1.00000
     79     -19.6656      1.00000
     80     -19.5548      1.00000
     81     -19.5323      1.00000
     82     -19.5212      1.00000
     83     -19.4853      1.00000
     84     -19.4394      1.00000
     85     -19.3374      1.00000
     86     -19.1982      1.00000
     87     -19.1202      1.00000
     88     -18.9740      1.00000
     89     -18.9527      1.00000
     90     -18.9411      1.00000
     91     -18.8885      1.00000
     92     -18.8256      1.00000
     93     -18.8164      1.00000
     94     -18.7827      1.00000
     95     -18.6262      1.00000
     96     -17.1108      1.00000
     97     -17.1071      1.00000
     98     -17.1026      1.00000
     99     -17.0963      1.00000
    100     -17.0900      1.00000
    101     -17.0325      1.00000
    102     -17.0192      1.00000
    103     -17.0108      1.00000
    104     -16.9824      1.00000
    105     -16.9690      1.00000
    106     -16.9570      1.00000
    107     -16.9022      1.00000
    108     -16.8925      1.00000
    109     -16.8763      1.00000
    110     -16.7373      1.00000
    111     -16.7160      1.00000
    112     -14.7480      1.00000
    113     -14.7397      1.00000
    114     -14.7080      1.00000
    115     -14.6981      1.00000
    116     -14.6929      1.00000
    117     -14.6874      1.00000
    118     -14.6753      1.00000
    119     -14.6700      1.00000
    120     -14.6125      1.00000
    121     -14.5949      1.00000
    122     -14.5863      1.00000
    123     -14.5751      1.00000
    124     -14.5693      1.00000
    125     -14.5589      1.00000
    126     -14.4087      1.00000
    127     -14.3713      1.00000
    128     -14.3581      1.00000
    129     -14.3540      1.00000
    130     -14.3424      1.00000
    131     -14.3060      1.00000
    132     -14.2235      1.00000
    133     -14.2132      1.00000
    134     -14.1928      1.00000
    135     -14.1703      1.00000
    136     -14.0947      1.00000
    137     -14.0801      1.00000
    138     -14.0391      1.00000
    139     -14.0354      1.00000
    140     -13.9713      1.00000
    141     -13.9542      1.00000
    142     -13.9219      1.00000
    143     -13.8248      1.00000
    144     -13.8150      1.00000
    145     -13.7567      1.00000
    146     -13.7439      1.00000
    147     -13.7020      1.00000
    148     -13.6957      1.00000
    149     -13.6814      1.00000
    150     -13.6707      1.00000
    151     -13.6631      1.00000
    152     -13.5956      1.00000
    153     -13.5860      1.00000
    154     -13.5768      1.00000
    155     -13.5620      1.00000
    156     -13.5544      1.00000
    157     -13.5385      1.00000
    158     -13.4246      1.00000
    159     -13.3989      1.00000
    160     -12.6410      1.00000
    161     -12.6316      1.00000
    162     -12.5646      1.00000
    163     -12.5508      1.00000
    164     -12.5323      1.00000
    165     -12.5225      1.00000
    166     -12.4982      1.00000
    167     -12.4943      1.00000
    168     -12.4427      1.00000
    169     -12.4206      1.00000
    170     -12.4078      1.00000
    171     -12.3984      1.00000
    172     -12.3846      1.00000
    173     -12.3601      1.00000
    174     -12.2364      1.00000
    175     -12.2082      1.00000
    176     -11.7591      1.00000
    177     -11.6096      1.00000
    178     -11.5985      1.00000
    179     -11.5613      1.00000
    180     -11.4462      1.00000
    181     -11.4420      1.00000
    182     -11.4143      1.00000
    183     -11.2674      1.00000
    184     -10.6613      1.00000
    185     -10.6220      1.00000
    186     -10.5918      1.00000
    187     -10.5846      1.00000
    188     -10.5444      1.00000
    189     -10.5306      1.00000
    190     -10.5019      1.00000
    191     -10.4936      1.00000
    192     -10.4708      1.00000
    193     -10.4291      1.00000
    194     -10.4230      1.00000
    195     -10.4111      1.00000
    196     -10.4030      1.00000
    197     -10.3802      1.00000
    198     -10.3290      1.00000
    199     -10.2898      1.00000
    200     -10.2716      1.00000
    201     -10.2274      1.00000
    202     -10.1830      1.00000
    203     -10.1694      1.00000
    204     -10.0722      1.00000
    205     -10.0448      1.00000
    206     -10.0256      1.00000
    207      -9.9973      1.00000
    208      -9.9720      1.00000
    209      -9.9645      1.00000
    210      -9.9464      1.00000
    211      -9.9421      1.00000
    212      -9.9217      1.00000
    213      -9.9105      1.00000
    214      -9.9006      1.00000
    215      -9.8885      1.00000
    216      -9.8759      1.00000
    217      -9.8682      1.00000
    218      -9.8600      1.00000
    219      -9.8320      1.00000
    220      -9.8184      1.00000
    221      -9.7946      1.00000
    222      -9.7838      1.00000
    223      -9.7710      1.00000
    224      -9.7512      1.00000
    225      -9.7480      1.00000
    226      -9.7358      1.00000
    227      -9.7131      1.00000
    228      -9.6976      1.00000
    229      -9.6597      1.00000
    230      -9.6119      1.00000
    231      -9.5848      1.00000
    232      -9.4500      1.00000
    233      -9.3447      1.00000
    234      -9.3369      1.00000
    235      -9.3308      1.00000
    236      -9.3071      1.00000
    237      -9.2580      1.00000
    238      -9.2379      1.00000
    239      -9.2289      1.00000
    240      -9.2061      1.00000
    241      -9.1940      1.00000
    242      -9.1556      1.00000
    243      -9.0202      1.00000
    244      -8.6783      1.00000
    245      -8.6443      1.00000
    246      -8.5873      1.00000
    247      -8.5706      1.00000
    248      -8.5616      1.00000
    249      -8.5385      1.00000
    250      -8.4315      1.00000
    251      -8.4096      1.00000
    252      -8.3784      1.00000
    253      -8.2518      1.00000
    254      -8.2219      1.00000
    255      -8.1829      1.00000
    256      -8.1070      1.00000
    257      -8.0633      1.00000
    258      -8.0429      1.00000
    259      -8.0385      1.00000
    260      -8.0168      1.00000
    261      -7.9744      1.00000
    262      -7.9541      1.00000
    263      -7.9520      1.00000
    264      -7.9403      1.00000
    265      -7.8969      1.00000
    266      -7.8966      1.00000
    267      -7.8635      1.00000
    268      -7.8444      1.00000
    269      -7.8212      1.00000
    270      -7.7827      1.00000
    271      -7.7560      1.00000
    272      -7.7450      1.00000
    273      -7.7342      1.00000
    274      -7.6754      1.00000
    275      -7.6345      1.00000
    276      -7.6246      1.00000
    277      -7.6032      1.00000
    278      -7.5902      1.00000
    279      -7.5410      1.00000
    280      -7.4888      1.00000
    281      -7.4091      1.00000
    282      -7.3430      1.00000
    283      -7.3214      1.00000
    284      -7.3105      1.00000
    285      -7.2961      1.00000
    286      -7.2817      1.00000
    287      -7.1957      1.00000
    288      -7.1494      1.00000
    289      -7.1372      1.00000
    290      -7.1339      1.00000
    291      -7.1249      1.00000
    292      -7.1118      1.00000
    293      -7.0844      1.00000
    294      -7.0052      1.00000
    295      -6.9943      1.00000
    296      -6.9816      1.00000
    297      -6.9366      1.00000
    298      -6.9293      1.00000
    299      -6.8973      1.00000
    300      -6.8711      1.00000
    301      -6.8678      1.00000
    302      -6.8332      1.00000
    303      -6.8165      1.00000
    304      -6.8089      1.00000
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    480       0.7667      0.00000
    481       0.8884      0.00000
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    550       3.3561      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -43.3741      1.00000
      2     -43.3356      1.00000
      3     -42.4834      1.00000
      4     -28.1968      1.00000
      5     -28.1881      1.00000
      6     -28.1802      1.00000
      7     -28.1771      1.00000
      8     -28.1718      1.00000
      9     -28.1586      1.00000
     10     -28.1474      1.00000
     11     -28.1461      1.00000
     12     -28.1290      1.00000
     13     -26.6522      1.00000
     14     -26.5910      1.00000
     15     -26.5843      1.00000
     16     -26.5767      1.00000
     17     -26.5639      1.00000
     18     -26.5511      1.00000
     19     -26.5472      1.00000
     20     -26.5370      1.00000
     21     -26.5327      1.00000
     22     -26.4745      1.00000
     23     -26.4645      1.00000
     24     -26.4592      1.00000
     25     -26.2896      1.00000
     26     -26.2584      1.00000
     27     -26.2410      1.00000
     28     -26.2320      1.00000
     29     -26.2189      1.00000
     30     -26.2060      1.00000
     31     -26.2053      1.00000
     32     -26.2009      1.00000
     33     -26.2007      1.00000
     34     -26.1705      1.00000
     35     -26.1258      1.00000
     36     -26.1147      1.00000
     37     -21.6793      1.00000
     38     -21.5983      1.00000
     39     -21.5978      1.00000
     40     -21.5931      1.00000
     41     -21.5650      1.00000
     42     -21.5355      1.00000
     43     -21.5329      1.00000
     44     -21.5210      1.00000
     45     -21.5169      1.00000
     46     -21.4450      1.00000
     47     -21.4369      1.00000
     48     -21.4256      1.00000
     49     -21.3256      1.00000
     50     -21.2751      1.00000
     51     -21.2610      1.00000
     52     -21.2574      1.00000
     53     -21.2288      1.00000
     54     -21.2221      1.00000
     55     -21.2189      1.00000
     56     -21.2174      1.00000
     57     -21.2086      1.00000
     58     -21.1831      1.00000
     59     -21.1309      1.00000
     60     -21.1142      1.00000
     61     -20.3790      1.00000
     62     -20.3430      1.00000
     63     -20.3365      1.00000
     64     -20.3342      1.00000
     65     -20.2438      1.00000
     66     -20.2257      1.00000
     67     -20.2184      1.00000
     68     -19.9881      1.00000
     69     -19.9437      1.00000
     70     -19.9386      1.00000
     71     -19.8976      1.00000
     72     -19.8423      1.00000
     73     -19.8326      1.00000
     74     -19.7818      1.00000
     75     -19.7643      1.00000
     76     -19.7524      1.00000
     77     -19.6892      1.00000
     78     -19.6827      1.00000
     79     -19.6650      1.00000
     80     -19.5527      1.00000
     81     -19.5322      1.00000
     82     -19.5205      1.00000
     83     -19.4825      1.00000
     84     -19.4394      1.00000
     85     -19.3336      1.00000
     86     -19.1982      1.00000
     87     -19.0984      1.00000
     88     -18.9714      1.00000
     89     -18.9520      1.00000
     90     -18.9405      1.00000
     91     -18.8860      1.00000
     92     -18.8243      1.00000
     93     -18.8153      1.00000
     94     -18.7812      1.00000
     95     -18.6248      1.00000
     96     -17.1107      1.00000
     97     -17.1068      1.00000
     98     -17.1013      1.00000
     99     -17.0961      1.00000
    100     -17.0900      1.00000
    101     -17.0325      1.00000
    102     -17.0187      1.00000
    103     -17.0107      1.00000
    104     -16.9805      1.00000
    105     -16.9683      1.00000
    106     -16.9569      1.00000
    107     -16.9014      1.00000
    108     -16.8923      1.00000
    109     -16.8762      1.00000
    110     -16.7358      1.00000
    111     -16.7157      1.00000
    112     -14.7465      1.00000
    113     -14.7391      1.00000
    114     -14.7066      1.00000
    115     -14.6971      1.00000
    116     -14.6911      1.00000
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    120     -14.6097      1.00000
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    123     -14.5743      1.00000
    124     -14.5690      1.00000
    125     -14.5588      1.00000
    126     -14.4081      1.00000
    127     -14.3685      1.00000
    128     -14.3560      1.00000
    129     -14.3525      1.00000
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    131     -14.3054      1.00000
    132     -14.2216      1.00000
    133     -14.2121      1.00000
    134     -14.1926      1.00000
    135     -14.1676      1.00000
    136     -14.0911      1.00000
    137     -14.0794      1.00000
    138     -14.0376      1.00000
    139     -14.0334      1.00000
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    141     -13.9518      1.00000
    142     -13.9215      1.00000
    143     -13.8225      1.00000
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    145     -13.7545      1.00000
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    148     -13.6951      1.00000
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    150     -13.6689      1.00000
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    152     -13.5921      1.00000
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    154     -13.5756      1.00000
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    156     -13.5540      1.00000
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    159     -13.3979      1.00000
    160     -12.6395      1.00000
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    162     -12.5621      1.00000
    163     -12.5501      1.00000
    164     -12.5312      1.00000
    165     -12.5216      1.00000
    166     -12.4977      1.00000
    167     -12.4941      1.00000
    168     -12.4417      1.00000
    169     -12.4192      1.00000
    170     -12.4055      1.00000
    171     -12.3978      1.00000
    172     -12.3838      1.00000
    173     -12.3599      1.00000
    174     -12.2342      1.00000
    175     -12.2067      1.00000
    176     -11.7562      1.00000
    177     -11.6070      1.00000
    178     -11.5969      1.00000
    179     -11.5584      1.00000
    180     -11.4438      1.00000
    181     -11.4405      1.00000
    182     -11.4136      1.00000
    183     -11.2638      1.00000
    184     -10.6392      1.00000
    185     -10.5955      1.00000
    186     -10.5882      1.00000
    187     -10.5720      1.00000
    188     -10.5441      1.00000
    189     -10.5252      1.00000
    190     -10.5004      1.00000
    191     -10.4879      1.00000
    192     -10.4639      1.00000
    193     -10.4266      1.00000
    194     -10.4194      1.00000
    195     -10.4043      1.00000
    196     -10.4022      1.00000
    197     -10.3779      1.00000
    198     -10.3275      1.00000
    199     -10.2862      1.00000
    200     -10.2710      1.00000
    201     -10.2202      1.00000
    202     -10.1739      1.00000
    203     -10.1636      1.00000
    204     -10.0699      1.00000
    205     -10.0354      1.00000
    206     -10.0232      1.00000
    207      -9.9892      1.00000
    208      -9.9611      1.00000
    209      -9.9596      1.00000
    210      -9.9425      1.00000
    211      -9.9418      1.00000
    212      -9.9198      1.00000
    213      -9.9099      1.00000
    214      -9.8998      1.00000
    215      -9.8861      1.00000
    216      -9.8752      1.00000
    217      -9.8656      1.00000
    218      -9.8517      1.00000
    219      -9.8309      1.00000
    220      -9.8112      1.00000
    221      -9.7936      1.00000
    222      -9.7776      1.00000
    223      -9.7703      1.00000
    224      -9.7477      1.00000
    225      -9.7432      1.00000
    226      -9.7354      1.00000
    227      -9.7086      1.00000
    228      -9.6968      1.00000
    229      -9.6521      1.00000
    230      -9.6108      1.00000
    231      -9.5847      1.00000
    232      -9.4469      1.00000
    233      -9.3439      1.00000
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    235      -9.3296      1.00000
    236      -9.3037      1.00000
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    238      -9.2314      1.00000
    239      -9.2234      1.00000
    240      -9.2017      1.00000
    241      -9.1929      1.00000
    242      -9.1432      1.00000
    243      -9.0161      1.00000
    244      -8.6604      1.00000
    245      -8.6395      1.00000
    246      -8.5829      1.00000
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    248      -8.5595      1.00000
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    250      -8.4182      1.00000
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    252      -8.3421      1.00000
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    255      -8.1789      1.00000
    256      -8.0801      1.00000
    257      -8.0511      1.00000
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    259      -8.0365      1.00000
    260      -8.0160      1.00000
    261      -7.9674      1.00000
    262      -7.9526      1.00000
    263      -7.9502      1.00000
    264      -7.9354      1.00000
    265      -7.8937      1.00000
    266      -7.8913      1.00000
    267      -7.8483      1.00000
    268      -7.8310      1.00000
    269      -7.8122      1.00000
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    271      -7.7538      1.00000
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    274      -7.6678      1.00000
    275      -7.6330      1.00000
    276      -7.6236      1.00000
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    280      -7.4804      1.00000
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    294      -6.9986      1.00000
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    296      -6.9612      1.00000
    297      -6.9329      1.00000
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    299      -6.8925      1.00000
    300      -6.8694      1.00000
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    340      -6.1304      1.00000
    341      -6.0565      1.00000
    342      -6.0313      1.00000
    343      -6.0169      1.00000
    344      -5.9972      1.00000
    345      -5.9746      1.00000
    346      -5.9649      1.00000
    347      -5.9582      1.00000
    348      -5.9316      1.00000
    349      -5.9191      1.00000
    350      -5.9142      1.00000
    351      -5.9130      1.00000
    352      -5.8771      1.00000
    353      -5.8705      1.00000
    354      -5.8649      1.00000
    355      -5.8192      1.00000
    356      -5.8131      1.00000
    357      -5.8071      1.00000
    358      -5.7944      1.00000
    359      -5.7882      1.00000
    360      -5.7731      1.00000
    361      -5.6928      1.00000
    362      -5.6732      1.00000
    363      -5.6507      1.00000
    364      -5.6132      1.00000
    365      -5.5513      1.00000
    366      -5.5444      1.00000
    367      -5.5263      1.00000
    368      -5.5150      1.00000
    369      -5.5075      1.00000
    370      -5.4056      1.00000
    371      -5.3709      1.00000
    372      -5.3666      1.00000
    373      -5.3608      1.00000
    374      -5.3531      1.00000
    375      -5.3495      1.00000
    376      -5.3420      1.00000
    377      -5.3074      1.00000
    378      -5.2957      1.00000
    379      -5.2827      1.00000
    380      -5.2311      1.00000
    381      -5.2203      1.00000
    382      -5.2088      1.00000
    383      -5.2013      1.00000
    384      -5.1893      1.00000
    385      -5.1723      1.00000
    386      -5.1373      1.00000
    387      -5.0960      1.00000
    388      -5.0893      1.00000
    389      -5.0769      1.00000
    390      -5.0720      1.00000
    391      -5.0658      1.00000
    392      -5.0551      1.00000
    393      -5.0255      1.00000
    394      -5.0091      1.00000
    395      -4.9888      1.00000
    396      -4.9764      1.00000
    397      -4.9755      1.00000
    398      -4.9583      1.00000
    399      -4.9483      1.00000
    400      -4.9410      1.00000
    401      -4.8918      1.00000
    402      -4.8614      1.00000
    403      -4.8500      1.00000
    404      -4.8466      1.00000
    405      -4.8424      1.00000
    406      -4.8232      1.00000
    407      -4.8058      1.00000
    408      -4.7964      1.00000
    409      -4.7920      1.00000
    410      -4.7784      1.00000
    411      -4.7678      1.00000
    412      -4.7515      1.00000
    413      -4.6360      1.00000
    414      -4.6182      1.00000
    415      -4.6028      1.00000
    416      -4.5785      1.00000
    417      -4.1348      1.00000
    418      -4.1308      1.00000
    419      -4.0904      1.00000
    420      -4.0646      1.00000
    421      -4.0583      1.00000
    422      -3.9479      1.00000
    423      -3.9403      1.00000
    424      -3.9341      1.00000
    425      -3.9241      1.00000
    426      -3.9166      1.00000
    427      -3.9048      1.00000
    428      -3.8266      1.00000
    429      -3.8162      1.00000
    430      -3.7884      1.00000
    431      -3.6631      1.00000
    432      -3.6469      1.00000
    433      -1.2057      0.00000
    434      -0.6324      0.00000
    435      -0.6280      0.00000
    436      -0.5911      0.00000
    437      -0.4996      0.00000
    438      -0.4745      0.00000
    439      -0.4243      0.00000
    440      -0.3888      0.00000
    441      -0.3715      0.00000
    442      -0.3567      0.00000
    443      -0.3269      0.00000
    444      -0.2353      0.00000
    445      -0.2199      0.00000
    446      -0.2194      0.00000
    447      -0.2125      0.00000
    448      -0.1995      0.00000
    449      -0.1618      0.00000
    450      -0.1535      0.00000
    451      -0.1197      0.00000
    452      -0.1063      0.00000
    453      -0.0703      0.00000
    454      -0.0482      0.00000
    455      -0.0163      0.00000
    456      -0.0027      0.00000
    457       0.0085      0.00000
    458       0.0357      0.00000
    459       0.0412      0.00000
    460       0.0562      0.00000
    461       0.0627      0.00000
    462       0.0931      0.00000
    463       0.1181      0.00000
    464       0.2062      0.00000
    465       0.2231      0.00000
    466       0.2601      0.00000
    467       0.3039      0.00000
    468       0.3218      0.00000
    469       0.3824      0.00000
    470       0.4533      0.00000
    471       0.4822      0.00000
    472       0.5025      0.00000
    473       0.5256      0.00000
    474       0.5658      0.00000
    475       0.5762      0.00000
    476       0.7095      0.00000
    477       0.7552      0.00000
    478       0.7679      0.00000
    479       0.8240      0.00000
    480       0.8996      0.00000
    481       1.0335      0.00000
    482       1.0472      0.00000
    483       1.0857      0.00000
    484       1.2022      0.00000
    485       1.2137      0.00000
    486       1.2204      0.00000
    487       1.2354      0.00000
    488       1.3441      0.00000
    489       1.3760      0.00000
    490       1.4160      0.00000
    491       1.4445      0.00000
    492       1.4529      0.00000
    493       1.4624      0.00000
    494       1.4753      0.00000
    495       1.4808      0.00000
    496       1.4843      0.00000
    497       1.5563      0.00000
    498       1.6025      0.00000
    499       1.6456      0.00000
    500       1.8747      0.00000
    501       1.9258      0.00000
    502       1.9489      0.00000
    503       1.9543      0.00000
    504       2.1174      0.00000
    505       2.1508      0.00000
    506       2.2723      0.00000
    507       2.2864      0.00000
    508       2.3378      0.00000
    509       2.3742      0.00000
    510       2.4020      0.00000
    511       2.4271      0.00000
    512       2.4361      0.00000
    513       2.4591      0.00000
    514       2.4710      0.00000
    515       2.4895      0.00000
    516       2.5219      0.00000
    517       2.5494      0.00000
    518       2.6316      0.00000
    519       2.6899      0.00000
    520       2.7000      0.00000
    521       2.7613      0.00000
    522       2.8237      0.00000
    523       2.8494      0.00000
    524       2.8880      0.00000
    525       2.9596      0.00000
    526       2.9776      0.00000
    527       2.9868      0.00000
    528       3.0132      0.00000
    529       3.0188      0.00000
    530       3.0404      0.00000
    531       3.0592      0.00000
    532       3.0703      0.00000
    533       3.0836      0.00000
    534       3.1032      0.00000
    535       3.1240      0.00000
    536       3.1337      0.00000
    537       3.1556      0.00000
    538       3.1623      0.00000
    539       3.1722      0.00000
    540       3.1786      0.00000
    541       3.2007      0.00000
    542       3.2173      0.00000
    543       3.2316      0.00000
    544       3.2417      0.00000
    545       3.2659      0.00000
    546       3.3109      0.00000
    547       3.3302      0.00000
    548       3.3338      0.00000
    549       3.3612      0.00000
    550       3.3825      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-30.531   0.001  -0.003   5.081  -0.000   0.001   0.004   0.011
  0.001 -30.532   0.000  -0.000   5.081  -0.000  -0.020  -0.063
 -0.003   0.000 -30.532   0.001  -0.000   5.081   0.003   0.011
  5.081  -0.000   0.001   5.666   0.000  -0.000  -0.000   0.000
 -0.000   5.081  -0.000   0.000   5.667   0.000   0.002   0.000
  0.001  -0.000   5.081  -0.000   0.000   5.666  -0.000   0.000
  0.004  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.011  -0.063   0.011   0.000   0.000   0.000   7.112  35.171
 pseudopotential strength for first ion, spin component:           2
-30.531   0.001  -0.003   5.081  -0.000   0.001   0.004   0.011
  0.001 -30.532   0.000  -0.000   5.081  -0.000  -0.020  -0.063
 -0.003   0.000 -30.532   0.001  -0.000   5.081   0.003   0.011
  5.081  -0.000   0.001   5.666   0.000  -0.000  -0.000   0.000
 -0.000   5.081  -0.000   0.000   5.667   0.000   0.002   0.000
  0.001  -0.000   5.081  -0.000   0.000   5.666  -0.000   0.000
  0.004  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.011  -0.063   0.011   0.000   0.000   0.000   7.112  35.171
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.000  -0.012   0.004
 -0.000   2.000   0.000  -0.000  -0.005  -0.000   0.064  -0.022
  0.000   0.000   2.000   0.000  -0.000  -0.005  -0.011   0.004
 -0.005  -0.000   0.000   0.007   0.000  -0.000  -0.005   0.000
 -0.000  -0.005  -0.000   0.000   0.012   0.000   0.045  -0.000
  0.000  -0.000  -0.005  -0.000   0.000   0.007  -0.005   0.000
 -0.012   0.064  -0.011  -0.005   0.045  -0.005   0.219  -0.001
  0.004  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.962   0.000   5.987
  2        0.025   5.963   0.000   5.989
  3        0.024   5.963   0.000   5.987
  4        0.142   0.147   0.052   0.341
  5        0.143   0.148   0.053   0.344
  6        0.143   0.151   0.054   0.349
  7        0.142   0.147   0.052   0.342
  8        0.143   0.149   0.053   0.345
  9        0.140   0.143   0.050   0.332
 10        0.144   0.150   0.054   0.348
 11        0.142   0.146   0.052   0.340
 12        0.143   0.148   0.053   0.343
 13        0.141   0.148   0.053   0.342
 14        0.140   0.146   0.052   0.339
 15        0.263   6.232   4.106  10.602
 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   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.641
 41        0.870   1.771   0.000   2.640
 42        0.869   1.772   0.000   2.641
 43        0.870   1.772   0.000   2.641
 44        0.870   1.770   0.000   2.640
 45        0.869   1.771   0.000   2.640
 46        0.869   1.772   0.000   2.641
 47        0.870   1.771   0.000   2.641
 48        0.868   1.768   0.000   2.636
 49        0.870   1.772   0.000   2.642
 50        0.870   1.773   0.000   2.643
 51        0.869   1.770   0.000   2.638
 52        0.870   1.771   0.000   2.641
 53        0.868   1.768   0.000   2.636
 54        0.869   1.770   0.000   2.639
 55        0.870   1.772   0.000   2.642
 56        0.870   1.772   0.000   2.642
 57        0.870   1.772   0.000   2.642
 58        0.870   1.773   0.000   2.642
 59        0.870   1.772   0.000   2.641
 60        0.870   1.770   0.000   2.639
 61        0.870   1.772   0.000   2.642
 62        0.870   1.772   0.000   2.641
 63        0.870   1.771   0.000   2.641
 64        0.875   1.766   0.000   2.641
 65        0.874   1.776   0.000   2.650
 66        0.875   1.774   0.000   2.649
 67        0.874   1.770   0.000   2.644
 68        0.873   1.771   0.000   2.644
 69        0.875   1.771   0.000   2.646
 70        0.874   1.774   0.000   2.648
 71        0.874   1.768   0.000   2.642
 72        0.874   1.764   0.000   2.638
 73        0.874   1.777   0.000   2.651
 74        0.875   1.774   0.000   2.650
 75        0.874   1.770   0.000   2.643
 76        0.874   1.775   0.000   2.649
 77        0.874   1.767   0.000   2.641
 78        0.873   1.771   0.000   2.644
 79        0.875   1.770   0.000   2.646
 80        0.875   1.767   0.000   2.642
 81        0.874   1.776   0.000   2.650
 82        0.875   1.773   0.000   2.648
 83        0.874   1.772   0.000   2.646
 84        0.874   1.773   0.000   2.647
 85        0.875   1.770   0.000   2.644
 86        0.874   1.774   0.000   2.647
 87        0.875   1.769   0.000   2.644
 88        0.861   1.787   0.000   2.648
 89        0.863   1.786   0.000   2.649
 90        0.863   1.788   0.000   2.651
 91        0.862   1.785   0.000   2.646
 92        0.861   1.782   0.000   2.643
 93        0.862   1.788   0.000   2.650
 94        0.862   1.787   0.000   2.649
 95        0.861   1.784   0.000   2.645
 96        0.860   1.786   0.000   2.646
 97        0.863   1.786   0.000   2.649
 98        0.863   1.789   0.000   2.652
 99        0.862   1.786   0.000   2.647
100        0.863   1.787   0.000   2.650
101        0.861   1.784   0.000   2.645
102        0.862   1.783   0.000   2.645
103        0.862   1.789   0.000   2.651
104        0.862   1.789   0.000   2.651
105        0.863   1.786   0.000   2.649
106        0.862   1.787   0.000   2.650
107        0.862   1.787   0.000   2.649
108        0.862   1.785   0.000   2.647
109        0.862   1.787   0.000   2.649
110        0.862   1.786   0.000   2.648
111        0.862   1.787   0.000   2.649
112        1.267   2.576   0.000   3.842
113        1.263   2.583   0.000   3.846
114        1.266   2.579   0.000   3.846
115        1.263   2.585   0.000   3.848
116        1.263   2.582   0.000   3.845
117        1.266   2.576   0.000   3.841
118        1.263   2.584   0.000   3.847
119        1.267   2.576   0.000   3.844
120        1.260   2.578   0.000   3.837
121        1.264   2.583   0.000   3.847
122        1.267   2.578   0.000   3.844
123        1.256   2.584   0.000   3.841
124        1.264   2.583   0.000   3.847
125        1.259   2.578   0.000   3.837
126        1.257   2.583   0.000   3.840
127        1.268   2.576   0.000   3.844
128        1.266   2.576   0.000   3.842
129        1.264   2.583   0.000   3.847
130        1.266   2.579   0.000   3.845
131        1.263   2.585   0.000   3.848
132        1.263   2.582   0.000   3.846
133        1.266   2.574   0.000   3.840
134        1.263   2.584   0.000   3.847
135        1.268   2.577   0.000   3.845
136        1.262   2.583   0.000   3.845
137        1.266   2.581   0.000   3.847
138        1.264   2.584   0.000   3.848
139        1.266   2.573   0.000   3.839
140        1.268   2.579   0.000   3.846
141        1.262   2.580   0.000   3.842
142        1.265   2.572   0.000   3.837
143        1.263   2.584   0.000   3.847
144        1.265   2.574   0.000   3.839
145        1.263   2.582   0.000   3.845
146        1.267   2.577   0.000   3.844
147        1.262   2.583   0.000   3.846
148        1.263   2.582   0.000   3.846
149        1.266   2.576   0.000   3.843
150        1.263   2.585   0.000   3.848
151        1.266   2.579   0.000   3.845
152        1.267   2.570   0.000   3.837
153        1.263   2.582   0.000   3.844
154        1.265   2.574   0.000   3.840
155        1.263   2.579   0.000   3.842
156        1.263   2.582   0.000   3.844
157        1.266   2.578   0.000   3.844
158        1.264   2.579   0.000   3.843
159        1.266   2.571   0.000   3.836
160        1.280   2.562   0.000   3.842
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.844
163        1.279   2.566   0.000   3.844
164        1.278   2.566   0.000   3.845
165        1.279   2.561   0.000   3.840
166        1.279   2.566   0.000   3.845
167        1.280   2.564   0.000   3.844
168        1.280   2.560   0.000   3.841
169        1.279   2.568   0.000   3.847
170        1.279   2.566   0.000   3.845
171        1.279   2.566   0.000   3.844
172        1.279   2.568   0.000   3.847
173        1.279   2.562   0.000   3.841
174        1.279   2.566   0.000   3.844
175        1.280   2.565   0.000   3.845
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.846
178        1.279   2.565   0.000   3.844
179        1.279   2.566   0.000   3.844
180        1.279   2.567   0.000   3.845
181        1.279   2.561   0.000   3.840
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.844
184        1.279   2.565   0.000   3.844
185        1.279   2.566   0.000   3.846
186        1.279   2.568   0.000   3.847
187        1.280   2.560   0.000   3.840
188        1.280   2.565   0.000   3.845
189        1.279   2.564   0.000   3.843
190        1.279   2.560   0.000   3.839
191        1.279   2.567   0.000   3.846
192        1.279   2.560   0.000   3.839
193        1.279   2.566   0.000   3.845
194        1.280   2.565   0.000   3.844
195        1.279   2.565   0.000   3.844
196        1.279   2.567   0.000   3.845
197        1.280   2.561   0.000   3.841
198        1.279   2.566   0.000   3.845
199        1.279   2.565   0.000   3.844
200        1.280   2.564   0.000   3.843
201        1.279   2.565   0.000   3.844
202        1.280   2.560   0.000   3.840
203        1.279   2.566   0.000   3.845
204        1.279   2.566   0.000   3.844
205        1.279   2.565   0.000   3.845
206        1.279   2.566   0.000   3.845
207        1.280   2.560   0.000   3.840
208        1.591   3.625   0.000   5.216
209        1.593   3.623   0.000   5.216
210        1.591   3.626   0.000   5.217
------------------------------------------------
tot      206.582 412.567   4.684 623.833
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000   0.000   0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.001   0.001   0.000   0.002
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9       -0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000   0.000
 15        0.072   0.027   3.444   3.543
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.001   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.001   0.000   0.001
 48       -0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.001   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000   0.001   0.000   0.001
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.001   0.000   0.001
 78       -0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.000   0.000  -0.000
 89        0.000  -0.000   0.000  -0.000
 90        0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000  -0.000   0.000  -0.000
 97        0.000  -0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000  -0.000   0.000  -0.000
102        0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113       -0.000   0.000   0.000   0.000
114       -0.000   0.000   0.000   0.000
115       -0.000  -0.000   0.000  -0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118        0.000  -0.000   0.000  -0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.008  -0.030   0.000  -0.038
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.008  -0.032   0.000  -0.039
124        0.000   0.000   0.000   0.000
125       -0.007  -0.030   0.000  -0.037
126       -0.008  -0.032   0.000  -0.040
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139        0.000   0.000   0.000   0.000
140        0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000  -0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000  -0.000   0.000  -0.000
152        0.001   0.012   0.000   0.013
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.012   0.000   0.012
156        0.000   0.011   0.000   0.012
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159        0.001   0.012   0.000   0.013
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.001   0.012   0.000   0.013
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.001   0.012   0.000   0.013
172        0.000   0.000   0.000   0.000
173        0.001   0.011   0.000   0.013
174        0.001   0.012   0.000   0.014
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000  -0.000   0.000  -0.000
186        0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000   0.000   0.000   0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.010   0.000   0.011
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.011   0.000   0.011
204        0.000   0.011   0.000   0.012
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207        0.000   0.012   0.000   0.012
208       -0.000  -0.000   0.000  -0.000
209        0.004   0.015   0.000   0.019
210        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.054   0.070   3.445   3.569
 
    FORLOC:  cpu time    0.2233: real time    0.2237
    FORNL :  cpu time   13.8404: real time   13.8558
    STRESS:  cpu time   17.2241: real time   17.2603
    FORCOR:  cpu time    1.0057: real time    1.0089
    OFIELD:  cpu time    0.0022: real time    0.0022

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -14.42444

 E6    (eV) :    -9.8324
 E8    (eV) :    -4.5921
 % E8        : 31.84
    FORVDW:  cpu time    1.8270: real time    1.8292

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   535.59807   535.59807   535.59807
  Ewald   19140.46618 16459.18272 15810.30259  -250.44040   238.48792   185.38840
  Hartree 31125.25861 28512.72864 27888.71965  -209.51748   161.17999   142.06349
  E(xc)   -3536.33431 -3536.56842 -3536.82186    -0.12285     0.40984     0.21516
  Local  -61102.30845-55812.80568-54543.71325   457.01253  -393.61874  -324.77559
  n-local -1248.96331 -1253.01945 -1245.72774    -0.11435    -1.63442    -1.17545
  augment   218.51440   223.45863   218.23041     0.07185     0.03699     0.02178
  Kinetic 14874.54731 14878.72295 14880.05856     3.12803    -4.85618    -1.68856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.79055    -6.76729    -6.80862    -0.00576     0.00764    -0.00264
  -------------------------------------------------------------------------------------
  Total      -0.01205     0.53017    -0.16221     0.01157     0.01305     0.04660
  in kB      -0.00286     0.12594    -0.03853     0.00275     0.00310     0.01107
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6744.46
      direct lattice vectors                 reciprocal lattice vectors
    18.880295957  0.000358223  0.003452329     0.052965273 -0.000001003 -0.000009689
     0.000358626 18.927429646  0.001497120    -0.000001002  0.052833376 -0.000004190
     0.003452397  0.001496747 18.873261933    -0.000009688 -0.000004191  0.052985014

  length of vectors
    18.880296276 18.927429709 18.873262308     0.052965274  0.052833376  0.052985015


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.156E+02 -.136E+02 0.304E+03   0.147E+02 0.127E+02 -.299E+03   0.817E+00 0.853E+00 -.483E+01
   0.363E+03 -.467E+02 -.142E+02   -.358E+03 0.470E+02 0.127E+02   -.509E+01 -.284E+00 0.148E+01
   -.188E+02 0.312E+03 -.113E+02   0.178E+02 -.308E+03 0.106E+02   0.104E+01 -.487E+01 0.724E+00
   0.113E+03 -.172E+01 -.169E+02   -.112E+03 0.161E+01 0.173E+02   -.156E+01 0.134E+00 -.522E+00
   -.110E+03 0.425E+00 -.148E+02   0.109E+03 -.415E+00 0.150E+02   0.148E+01 -.109E-01 -.216E+00
   -.147E+02 -.124E+03 -.153E+01   0.150E+02 0.123E+03 0.156E+01   -.331E+00 0.180E+01 -.278E-01
   -.189E+01 -.153E+02 0.115E+03   0.182E+01 0.158E+02 -.114E+03   0.847E-01 -.552E+00 -.158E+01
   -.350E+00 -.136E+02 -.113E+03   0.392E+00 0.138E+02 0.112E+03   -.509E-01 -.212E+00 0.150E+01
   -.220E+01 0.115E+03 -.167E+02   0.211E+01 -.114E+03 0.172E+02   0.119E+00 -.159E+01 -.552E+00
   -.461E+00 -.111E+03 -.153E+02   0.490E+00 0.109E+03 0.155E+02   -.332E-01 0.150E+01 -.204E+00
   0.113E+03 -.134E+02 -.266E+01   -.112E+03 0.139E+02 0.254E+01   -.160E+01 -.634E+00 0.148E+00
   -.110E+03 -.115E+02 -.743E+00   0.109E+03 0.118E+02 0.767E+00   0.153E+01 -.255E+00 -.276E-01
   -.129E+02 -.139E+02 -.126E+03   0.131E+02 0.140E+02 0.125E+03   -.292E+00 -.156E+00 0.167E+01
   -.159E+02 -.146E+02 0.129E+03   0.164E+02 0.146E+02 -.127E+03   -.672E+00 -.596E-01 -.177E+01
   -.787E+02 0.678E+03 -.119E+02   0.797E+02 -.678E+03 0.119E+02   -.940E+00 -.501E+00 0.807E-02
   -.421E+02 0.488E+02 -.459E+02   0.470E+02 -.512E+02 0.483E+02   -.489E+01 0.241E+01 -.241E+01
   0.419E+02 -.468E+02 0.501E+02   -.468E+02 0.491E+02 -.526E+02   0.488E+01 -.238E+01 0.247E+01
   0.415E+02 -.478E+02 -.479E+02   -.464E+02 0.502E+02 0.503E+02   0.489E+01 -.238E+01 -.243E+01
   -.429E+02 0.468E+02 0.478E+02   0.478E+02 -.493E+02 -.503E+02   -.487E+01 0.241E+01 0.246E+01
   0.429E+02 0.479E+02 0.489E+02   -.477E+02 -.504E+02 -.515E+02   0.481E+01 0.248E+01 0.254E+01
   -.431E+02 -.449E+02 -.450E+02   0.481E+02 0.472E+02 0.472E+02   -.504E+01 -.223E+01 -.227E+01
   -.432E+02 -.439E+02 0.479E+02   0.482E+02 0.462E+02 -.503E+02   -.498E+01 -.228E+01 0.235E+01
   0.414E+02 0.502E+02 -.478E+02   -.463E+02 -.527E+02 0.502E+02   0.483E+01 0.248E+01 -.249E+01
   -.429E+02 -.425E+02 0.504E+02   0.453E+02 0.474E+02 -.527E+02   -.237E+01 -.493E+01 0.234E+01
   0.499E+02 0.397E+02 -.482E+02   -.524E+02 -.445E+02 0.507E+02   0.253E+01 0.482E+01 -.245E+01
   -.476E+02 0.400E+02 -.490E+02   0.501E+02 -.448E+02 0.514E+02   -.246E+01 0.487E+01 -.242E+01
   0.439E+02 -.434E+02 0.484E+02   -.463E+02 0.483E+02 -.508E+02   0.241E+01 -.490E+01 0.237E+01
   0.487E+02 0.403E+02 0.502E+02   -.512E+02 -.451E+02 -.528E+02   0.258E+01 0.474E+01 0.255E+01
   -.429E+02 -.433E+02 -.463E+02   0.451E+02 0.483E+02 0.486E+02   -.226E+01 -.503E+01 -.223E+01
   0.449E+02 -.434E+02 -.454E+02   -.473E+02 0.484E+02 0.477E+02   0.235E+01 -.497E+01 -.228E+01
   -.478E+02 0.393E+02 0.523E+02   0.503E+02 -.441E+02 -.548E+02   -.252E+01 0.479E+01 0.251E+01
   0.461E+02 -.443E+02 -.425E+02   -.485E+02 0.466E+02 0.475E+02   0.231E+01 -.230E+01 -.499E+01
   -.427E+02 0.527E+02 0.383E+02   0.452E+02 -.552E+02 -.431E+02   -.249E+01 0.257E+01 0.478E+01
   -.471E+02 -.489E+02 0.402E+02   0.495E+02 0.514E+02 -.451E+02   -.242E+01 -.246E+01 0.486E+01
   0.400E+02 0.475E+02 -.414E+02   -.423E+02 -.498E+02 0.463E+02   0.230E+01 0.235E+01 -.497E+01
   0.433E+02 0.506E+02 0.397E+02   -.458E+02 -.531E+02 -.445E+02   0.251E+01 0.253E+01 0.479E+01
   -.436E+02 -.456E+02 -.424E+02   0.458E+02 0.478E+02 0.474E+02   -.221E+01 -.225E+01 -.506E+01
   -.393E+02 0.497E+02 -.403E+02   0.416E+02 -.521E+02 0.453E+02   -.229E+01 0.241E+01 -.495E+01
   0.491E+02 -.480E+02 0.404E+02   -.516E+02 0.505E+02 -.452E+02   0.248E+01 -.247E+01 0.483E+01
   -.401E+02 0.121E+03 -.111E+03   0.421E+02 -.122E+03 0.112E+03   -.198E+01 0.109E+01 -.914E+00
   0.386E+02 -.116E+03 0.128E+03   -.407E+02 0.117E+03 -.130E+03   0.202E+01 -.933E+00 0.110E+01
   0.374E+02 -.119E+03 -.119E+03   -.394E+02 0.120E+03 0.120E+03   0.198E+01 -.102E+01 -.103E+01
   -.428E+02 0.116E+03 0.121E+03   0.448E+02 -.117E+03 -.122E+03   -.199E+01 0.973E+00 0.100E+01
   0.463E+02 0.118E+03 0.124E+03   -.483E+02 -.119E+03 -.125E+03   0.202E+01 0.104E+01 0.107E+01
   -.365E+02 -.113E+03 -.113E+03   0.385E+02 0.114E+03 0.114E+03   -.203E+01 -.923E+00 -.941E+00
   -.397E+02 -.107E+03 0.121E+03   0.417E+02 0.108E+03 -.123E+03   -.200E+01 -.849E+00 0.106E+01
   0.406E+02 0.125E+03 -.118E+03   -.425E+02 -.126E+03 0.119E+03   0.199E+01 0.112E+01 -.994E+00
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   -.411E+03 0.398E+02 -.377E+02   0.444E+03 -.498E+02 0.555E+02   -.329E+02 0.100E+02 -.177E+02
   0.384E+03 -.428E+02 0.608E+02   -.416E+03 0.535E+02 -.800E+02   0.317E+02 -.107E+02 0.193E+02
   -.376E+03 -.443E+02 0.629E+02   0.407E+03 0.557E+02 -.825E+02   -.312E+02 -.114E+02 0.196E+02
   0.412E+03 0.550E+02 -.466E+02   -.443E+03 -.665E+02 0.659E+02   0.315E+02 0.116E+02 -.194E+02
   0.374E+03 -.567E+02 -.662E+02   -.405E+03 0.679E+02 0.857E+02   0.313E+02 -.112E+02 -.195E+02
   -.391E+03 0.563E+02 0.572E+02   0.422E+03 -.683E+02 -.773E+02   -.306E+02 0.120E+02 0.201E+02
   0.991E+02 -.787E+02 -.410E+03   -.112E+03 0.100E+03 0.439E+03   0.129E+02 -.217E+02 -.292E+02
   -.631E+02 0.608E+02 0.399E+03   0.742E+02 -.804E+02 -.430E+03   -.111E+02 0.197E+02 0.313E+02
   0.793E+02 0.554E+02 0.407E+03   -.918E+02 -.763E+02 -.437E+03   0.125E+02 0.210E+02 0.299E+02
   -.858E+02 -.799E+02 -.409E+03   0.977E+02 0.999E+02 0.440E+03   -.119E+02 -.200E+02 -.307E+02
   -.911E+02 -.816E+02 0.416E+03   0.102E+03 0.101E+03 -.447E+03   -.112E+02 -.195E+02 0.312E+02
   0.552E+02 0.436E+02 -.415E+03   -.665E+02 -.632E+02 0.446E+03   0.113E+02 0.196E+02 -.314E+02
   -.614E+02 0.608E+02 -.390E+03   0.732E+02 -.810E+02 0.421E+03   -.118E+02 0.203E+02 -.306E+02
   0.113E+03 -.808E+02 0.413E+03   -.126E+03 0.103E+03 -.441E+03   0.137E+02 -.224E+02 0.281E+02
   -.642E+01 -.229E+01 -.145E+03   0.644E+01 0.233E+01 0.146E+03   -.199E-01 -.454E-01 -.106E+01
   -.146E+03 -.133E+03 -.746E+01   0.147E+03 0.133E+03 0.751E+01   -.111E+01 -.974E-02 -.437E-01
   -.707E+01 -.133E+03 -.631E+01   0.711E+01 0.134E+03 0.635E+01   -.425E-01 -.103E+01 -.350E-01
 -----------------------------------------------------------------------------------------------
   0.879E+01 0.665E+01 0.107E+02   0.897E-12 0.739E-12 -.776E-12   -.879E+01 -.666E+01 -.107E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.63383     18.65030      6.95636        -0.015288     -0.019152     -0.007838
      6.95564      0.00314     18.61461        -0.007448      0.022532     -0.008609
     18.60676      6.93302     18.64716        -0.018920     -0.003536     -0.017965
     16.28910     18.91866      9.51761        -0.006086      0.001420     -0.001833
      2.60904     18.92326      9.50455         0.014210      0.001510      0.000712
      9.48180      2.64391      0.05327        -0.001900      0.009815     -0.001196
      0.01488      9.51826     16.32028         0.000003     -0.004385     -0.013036
      0.01953      9.50911      2.64354        -0.000487     -0.001620      0.017349
      0.00807     16.32950      9.52115         0.004644     -0.010949     -0.004230
      0.02178      2.57383      9.50314         0.000956      0.015103     -0.000707
     16.31535      9.49569      0.04766        -0.019241     -0.000946      0.000952
      2.59531      9.48482      0.05038         0.018677      0.002917      0.000513
      9.46957      0.02625      2.55101        -0.002065     -0.004283      0.022858
      9.48934      0.02029     16.41315        -0.006176      0.000498     -0.020745
      9.46969     16.24345      0.04664        -0.003749     -0.014572     -0.002702
     16.84555     13.85846      5.09550        -0.004345     -0.004458      0.004932
      2.05355      5.10881     13.80757        -0.003254      0.002157      0.005586
      1.94963      5.00978      5.05620         0.003300      0.000374     -0.000865
     16.76939     13.78886     13.78716         0.000159      0.004929      0.002643
      2.13342     13.79309     13.78295        -0.003436      0.003818      0.005081
     16.97770      4.99085      5.04248        -0.004302      0.004214      0.003294
     16.86185      5.09784     13.81035        -0.011653      0.006534     -0.005668
      2.04030     13.87949      5.09118        -0.001871      0.003685     -0.001861
      5.13225     16.89405     13.86818        -0.004945     -0.007594      0.002951
     13.81855      2.05028      5.12756         0.007218     -0.002483     -0.006008
      5.02208      1.98036      5.05171        -0.003173      0.006648     -0.005234
     13.72998     16.85120     13.82463         0.007154     -0.002692      0.008640
     13.70757      2.15719     13.72854         0.013447     -0.007578      0.013876
      4.99894     17.02191      4.97204         0.004030     -0.011367     -0.006238
     13.82259     16.94150      5.04466        -0.008024     -0.015458      0.003784
      5.14772      2.10661     13.79041        -0.012252     -0.004186      0.009674
     13.81846      5.10733     16.87219        -0.013306      0.008532     -0.012993
      5.09383     13.84426      2.04940        -0.004253      0.000706     -0.006408
      5.00560      5.04056      2.01074         0.001129     -0.000300     -0.003374
     13.77730     13.81660     16.89338         0.000990      0.001895     -0.004413
     13.76118     13.80559      2.08199         0.009343      0.005659     -0.006507
      5.01406      5.04612     16.94797         0.008307      0.006929     -0.011001
      5.09847     13.82899     16.91298         0.007898     -0.003536     -0.013394
     13.83646      5.10337      2.08397         0.001307     -0.004610      0.000369
     15.95245     14.29724      4.65246        -0.011190     -0.004079     -0.000050
      2.94444      4.67208     14.25735        -0.002061     -0.005087      0.004773
      2.84478      4.57502      4.61277        -0.003731      0.000722     -0.011236
     15.88114     14.23080     14.23680         0.004121      0.004897      0.017213
      3.00858     14.24601     14.24742         0.001053     -0.001171      0.005049
     16.05468      4.58570      4.62931        -0.000153      0.003954     -0.011288
     15.95191      4.67916     14.23882         0.005866      0.006456     -0.006779
      2.92045     14.33025      4.63417         0.005694      0.002290     -0.016339
      4.69486     15.99204     14.29558        -0.001887     -0.012912     -0.000207
     14.27805      2.92928      4.67693         0.003702      0.008371     -0.003163
      4.57413      2.87027      4.61073        -0.005034     -0.007496     -0.006516
     14.17190     15.95464     14.25831         0.009882      0.001116      0.006741
     14.17875      3.02182     14.19474         0.004813     -0.007607     -0.005374
      4.58565     16.09906      4.56535         0.001548      0.000353      0.000826
     14.25044     16.03163      4.62456        -0.006147      0.000714      0.004983
      4.68503      2.98071     14.24730        -0.003455     -0.005391      0.014069
     14.23881      4.68467     15.96047        -0.016405     -0.002244     -0.000150
      4.63829     14.31093      2.92192        -0.004846     -0.002275     -0.006985
      4.56400      4.59148      2.89943         0.006068      0.001711     -0.005131
     14.19830     14.24613     15.98507         0.009080     -0.002108      0.001987
     14.21885     14.26838      2.95572        -0.012330     -0.000200     -0.012638
      4.61136      4.63717     16.02199         0.005993     -0.005401      0.007693
      4.67795     14.26527     16.00751         0.004560     -0.004846     -0.005458
     14.28817      4.64853      2.96488        -0.009568     -0.007222     -0.008555
     16.00723     16.06793      6.38046         0.010099     -0.006717     -0.014144
      2.95822      2.94970     12.47421        -0.009099     -0.004104      0.013529
      2.82232      2.81460      6.35655        -0.001285      0.002811     -0.004459
     15.92361     15.98702     12.49420         0.007755      0.005790      0.013838
      2.97251     15.99714     12.49663        -0.005457     -0.008092      0.015971
     16.08827      2.81589      6.36269        -0.007437      0.008221     -0.008834
     15.94317      2.95857     12.45658         0.000756      0.001019     -0.000885
      2.82917     16.13195      6.32820         0.003350     -0.004059     -0.006473
      6.40851     16.02832     16.10033        -0.006502      0.000836      0.012166
     12.48257      2.95068      2.97058         0.003672     -0.003197     -0.010235
      6.32408      2.84886      2.86097        -0.010199     -0.001266     -0.002402
     12.45704     16.00341     16.05407        -0.008763     -0.007532     -0.000603
     12.44177      2.98162     15.96321         0.000053     -0.007505      0.000793
      6.34411     16.09654      2.80066         0.001155      0.003183      0.006789
     12.47254     16.02762      2.89085         0.007112     -0.007909      0.009447
      6.36281      2.88862     16.06727        -0.006198     -0.011904     -0.004509
     16.02215      6.39973     16.02304        -0.000814     -0.012962     -0.002020
      2.92595     12.52147      2.93864        -0.001670      0.014127     -0.004278
      2.80872      6.33702      2.86777         0.005552     -0.002489     -0.006965
     15.95665     12.49855     16.00690         0.004079     -0.000992      0.004718
     15.95967     12.49782      2.95009        -0.007403      0.004116     -0.004713
      2.83521      6.35961     16.07520        -0.000771     -0.000939     -0.004149
      2.95298     12.48794     15.99818         0.002269     -0.004948     -0.000228
     16.10452      6.33315      2.87074        -0.010537     -0.004350     -0.003314
     15.39101     15.45708      5.20262         0.000017     -0.013995      0.007212
      3.54701      3.55337     13.66655        -0.013376     -0.004150     -0.001934
      3.42459      3.43232      5.17877         0.001459      0.002508      0.006096
     15.30613     15.37650     13.67138         0.009010     -0.008539      0.001715
      3.57365     15.40260     13.69241        -0.000277     -0.001002      0.002665
     15.45915      3.45878      5.21139         0.001837     -0.001657     -0.000127
     15.34355      3.56799     13.64100         0.004043     -0.008225     -0.006212
      3.45885     15.51184      5.16071         0.002611      0.004500     -0.001486
      5.24661     15.41864     15.45145         0.007981     -0.004559      0.004203
     13.69253      3.52469      3.55301         0.004655     -0.002188     -0.012914
      5.14113      3.45010      3.46954        -0.002546     -0.004603      0.002695
     13.62064     15.38895     15.41691         0.001711      0.004073     -0.005510
     13.63084      3.57577     15.35806        -0.006910      0.004473      0.003452
      5.17428     15.49518      3.44379         0.011384     -0.008077     -0.008236
     13.66320     15.43424      3.50042        -0.016646     -0.010535     -0.003680
      5.21112      3.51978     15.42748         0.014130      0.002120      0.004451
     15.39315      5.23978     15.39436        -0.003569      0.017866     -0.000220
      3.50885     13.73152      3.51299        -0.004883      0.001338     -0.001909
      3.41583      5.15317      3.47177        -0.011528      0.003486      0.004656
     15.32932     13.66824     15.39478         0.009428     -0.003576     -0.004413
     15.36512     13.70224      3.52854         0.004469     -0.011515      0.000537
      3.47748      5.21266     15.43469        -0.017179      0.013302     -0.001830
      3.55792     13.67919     15.40470        -0.008026     -0.009750     -0.007058
     15.46843      5.17743      3.50235         0.016111     -0.001873      0.007277
     16.38998     17.39408      7.99625         0.004979      0.009337     -0.006108
      2.58429      1.60345     10.88298        -0.007254     -0.011143      0.006601
      2.46167      1.48133      7.96466         0.004559     -0.001821      0.002705
     16.33610     17.33475     10.91059         0.006977      0.011413      0.000120
      2.58994     17.31559     10.88101        -0.007071      0.015101      0.001568
     16.52845      1.42052      7.90236         0.003798      0.002426      0.002195
     16.30580      1.63402     10.84333         0.003880     -0.013930      0.002892
      2.46282     17.44075      7.95873         0.012236      0.008133      0.001390
      8.03467     16.34105     17.42736        -0.008815      0.021621      0.008789
     10.85372      2.61585      1.66120         0.001197     -0.008527     -0.009649
      7.92803      2.47764      1.52566         0.003669     -0.009229     -0.005252
     10.87501     16.37243     17.41136        -0.014443      0.003982     -0.000595
     10.84508      2.62220     17.30749        -0.001178     -0.012401      0.009050
      7.97896     16.40493      1.48569         0.004749      0.010585      0.004072
     10.84366     16.36367      1.58285        -0.000975      0.010766     -0.009841
      7.94140      2.50736     17.43265         0.004916      0.004789      0.000775
     17.37338      7.99076     16.42207         0.000369     -0.002462     -0.000271
      1.61153     10.89925      2.58908        -0.008511     -0.001198      0.000492
      1.50557      7.97135      2.51306         0.002181      0.003509      0.004700
     17.31456     10.91662     16.39023         0.001593     -0.002111     -0.003343
     17.28607     10.87980      2.61045         0.006039     -0.002612     -0.002565
      1.44885      7.90399     16.52971         0.006009      0.004332      0.003790
      1.64428     10.85873     16.34676        -0.005782      0.002377     -0.002559
     17.42494      7.95629      2.51742        -0.001365      0.006588      0.011400
     17.28556     16.37539     10.91446         0.010334      0.003106     -0.001542
      1.50452      2.42999      7.97064        -0.000803      0.002673      0.005297
      1.62098      2.54795     10.88343        -0.012892     -0.004607      0.002497
     17.35871     16.44793      7.97895         0.005611      0.001819     -0.003895
     17.42947      2.42504      7.95824         0.002583      0.010158      0.007421
      1.65205     16.34360     10.87226        -0.007879      0.005274     -0.000155
      1.45400     16.54318      7.89811         0.008882      0.003863      0.003657
     17.28716      2.56045     10.86804         0.009316     -0.007751     -0.003009
     16.56825      7.86914      1.47618        -0.006681      0.009634      0.006589
      2.58094     10.87226     17.31879        -0.002039     -0.002979      0.005277
      2.45174      7.94387     17.43420         0.014700      0.009138      0.003059
     16.31059     10.83991      1.67769        -0.001827      0.000050     -0.006493
      2.57126     10.88647      1.64050        -0.005800     -0.001452     -0.007548
     16.42258      7.98069     17.38590        -0.006834     -0.001631      0.001909
     16.36621     10.91029     17.34971        -0.005513     -0.007179      0.004135
      2.43901      7.94948      1.54083         0.010591      0.009275      0.004881
      7.92329     17.44813      2.34819         0.006855      0.003393      0.018256
     10.82789      1.66539     16.35416         0.006290     -0.017261     -0.000048
      7.88301      1.48435     16.54817         0.005749      0.004031     -0.009789
     10.84619     17.34012      2.52029         0.004240      0.008728     -0.002957
     10.86021     17.34021     16.46516        -0.004454      0.007427     -0.005509
      7.93097      1.52040      2.47740         0.003662     -0.007675      0.009557
     10.86027      1.64101      2.59573         0.004225     -0.013894     -0.001610
      7.93895     17.41991     16.61015        -0.008916      0.014526     -0.002042
     15.53910     17.17626      7.00304         0.008422      0.009593      0.007937
      3.43247      1.83587     11.87073        -0.013869     -0.007264      0.000440
      3.29645      1.69933      6.95877        -0.006116     -0.001838      0.009796
     15.47453     17.11087     11.88930         0.012537      0.008409     -0.002160
      3.42479     17.11723     11.88772        -0.007917      0.008035     -0.001951
     15.67949      1.64550      6.90310         0.017733     -0.006230      0.006874
     15.45449      1.86427     11.82949         0.006589     -0.006439     -0.006385
      3.32895     17.20531      6.98749         0.005343      0.005003      0.007858
      7.09046     15.46583     17.13147         0.007369      0.019667      0.016683
     11.85981      3.44542      1.87733        -0.007392     -0.010524     -0.007470
      6.92671      3.31798      1.74465         0.010526     -0.014716     -0.014341
     11.86351     15.52879     17.17419        -0.016951      0.005563      0.002959
     11.84543      3.45507     17.08125        -0.009370     -0.012474      0.007239
      6.99804     15.55358      1.74462         0.016706      0.013535     -0.010223
     11.85005     15.53409      1.79594        -0.007868      0.007942     -0.009691
      7.00005      3.39143     17.15266         0.009286     -0.003391      0.008398
     17.14332      7.00623     15.56390         0.001537      0.014895      0.003053
      1.81458     11.91416      3.41204        -0.008985     -0.007158     -0.006856
      1.71424      6.96787      3.35292        -0.004981      0.009849     -0.006862
     17.07815     11.90195     15.53979         0.004059     -0.008083      0.007450
     17.08512     11.90836      3.41631         0.006689     -0.010466     -0.007756
      1.66911      6.91236     15.67059        -0.002563      0.013936      0.013801
      1.85773     11.86183     15.51072        -0.000731     -0.012047      0.001480
     17.15776      7.00675      3.39624         0.001350      0.014793      0.004468
     17.04671     15.52224     11.89718         0.008288      0.008765     -0.010134
      1.70732      3.27361      6.96948        -0.003195     -0.005610      0.012658
      1.83567      3.40066     11.87078        -0.011200     -0.008589     -0.006552
     17.13879     15.61222      6.97135         0.006640      0.006997      0.014532
     17.17700      3.30452      7.00443         0.002542      0.002901      0.018025
      1.87281     15.50903     11.87544        -0.004231      0.006752     -0.013651
      1.66358     15.71599      6.87683         0.000499      0.014259      0.017414
     17.07948      3.39857     11.86903         0.004673     -0.009367     -0.010294
     15.73383      6.85059      1.67784         0.007596      0.018797     -0.001877
      3.40916     11.88347     17.11969        -0.004932     -0.011542      0.004404
      3.32521      6.98652     17.17261         0.006465      0.023567      0.002741
     15.47109     11.84447      1.87136         0.002916     -0.012999     -0.003088
      3.40445     11.89376      1.84043        -0.011083     -0.008381     -0.008685
     15.57156      6.98949     17.15647        -0.000002      0.014432      0.003391
     15.50701     11.89176     17.12965         0.000996     -0.010583      0.008107
      3.26335      6.93067      1.73995        -0.000680      0.019928     -0.000836
      6.90271     17.27084      3.17589         0.016465      0.000372      0.004392
     11.81935      1.87258     15.50273        -0.003978     -0.007246      0.003304
      6.89449      1.70503     15.68589         0.016518      0.001470      0.003697
     11.85947     17.14548      3.34614        -0.012199     -0.001406     -0.004895
     11.84377     17.12519     15.60875        -0.009167      0.002829      0.002143
      6.93349      1.73215      3.32233         0.012806     -0.003445      0.000575
     11.87171      1.83308      3.42595        -0.001974     -0.010910     -0.006818
      6.91940     17.23774     15.77452         0.004664      0.009108      0.006493
      0.01045     18.90838      9.62896         0.002936      0.002159     -0.003920
      9.61634      0.10765      0.04438        -0.000229     -0.002915      0.001238
      0.01404      9.60565      0.04266         0.000515     -0.007406      0.002280
 -----------------------------------------------------------------------------------
    total drift:                                0.002444     -0.000878      0.001224


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1586.85851508 eV

  energy  without entropy=    -1586.85851508  energy(sigma->0) =    -1586.85851508
 


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


    POTLOK:  cpu time    0.8262: real time    0.8271


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


 stress matrix after NEB project (eV)
     -0.01205      0.01157      0.04660
      0.01157      0.53017      0.01305
      0.04660      0.01305     -0.16221
  FORCES: max atom, RMS     0.026822    0.013680
  FORCE total and by dimension    0.198241    0.023567
  Stress total and by dimension    0.559007    0.530170
 writing wavefunctions
     LOOP+:  cpu time  125.1643: real time  125.5770
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.962   0.000   5.987
  2        0.025   5.963   0.000   5.989
  3        0.024   5.963   0.000   5.987
  4        0.142   0.147   0.052   0.341
  5        0.143   0.148   0.053   0.344
  6        0.143   0.151   0.054   0.349
  7        0.142   0.147   0.052   0.342
  8        0.143   0.149   0.053   0.345
  9        0.140   0.143   0.050   0.332
 10        0.144   0.150   0.054   0.348
 11        0.142   0.146   0.052   0.340
 12        0.143   0.148   0.053   0.343
 13        0.141   0.148   0.053   0.342
 14        0.140   0.146   0.052   0.339
 15        0.263   6.232   4.106  10.602
 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   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.641
 41        0.870   1.771   0.000   2.640
 42        0.869   1.772   0.000   2.641
 43        0.870   1.772   0.000   2.641
 44        0.870   1.770   0.000   2.640
 45        0.869   1.771   0.000   2.640
 46        0.869   1.772   0.000   2.641
 47        0.870   1.771   0.000   2.641
 48        0.868   1.768   0.000   2.636
 49        0.870   1.772   0.000   2.642
 50        0.870   1.773   0.000   2.643
 51        0.869   1.770   0.000   2.638
 52        0.870   1.771   0.000   2.641
 53        0.868   1.768   0.000   2.636
 54        0.869   1.770   0.000   2.639
 55        0.870   1.772   0.000   2.642
 56        0.870   1.772   0.000   2.642
 57        0.870   1.772   0.000   2.642
 58        0.870   1.773   0.000   2.642
 59        0.870   1.772   0.000   2.641
 60        0.870   1.770   0.000   2.639
 61        0.870   1.772   0.000   2.642
 62        0.870   1.772   0.000   2.641
 63        0.870   1.771   0.000   2.641
 64        0.875   1.766   0.000   2.641
 65        0.874   1.776   0.000   2.650
 66        0.875   1.774   0.000   2.649
 67        0.874   1.770   0.000   2.644
 68        0.873   1.771   0.000   2.644
 69        0.875   1.771   0.000   2.646
 70        0.874   1.774   0.000   2.648
 71        0.874   1.768   0.000   2.642
 72        0.874   1.764   0.000   2.638
 73        0.874   1.777   0.000   2.651
 74        0.875   1.774   0.000   2.650
 75        0.874   1.770   0.000   2.643
 76        0.874   1.775   0.000   2.649
 77        0.874   1.767   0.000   2.641
 78        0.873   1.771   0.000   2.644
 79        0.875   1.770   0.000   2.646
 80        0.875   1.767   0.000   2.642
 81        0.874   1.776   0.000   2.650
 82        0.875   1.773   0.000   2.648
 83        0.874   1.772   0.000   2.646
 84        0.874   1.773   0.000   2.647
 85        0.875   1.770   0.000   2.644
 86        0.874   1.774   0.000   2.647
 87        0.875   1.769   0.000   2.644
 88        0.861   1.787   0.000   2.648
 89        0.863   1.786   0.000   2.649
 90        0.863   1.788   0.000   2.651
 91        0.862   1.785   0.000   2.646
 92        0.861   1.782   0.000   2.643
 93        0.862   1.788   0.000   2.650
 94        0.862   1.787   0.000   2.649
 95        0.861   1.784   0.000   2.645
 96        0.860   1.786   0.000   2.646
 97        0.863   1.786   0.000   2.649
 98        0.863   1.789   0.000   2.652
 99        0.862   1.786   0.000   2.647
100        0.863   1.787   0.000   2.650
101        0.861   1.784   0.000   2.645
102        0.862   1.783   0.000   2.645
103        0.862   1.789   0.000   2.651
104        0.862   1.789   0.000   2.651
105        0.863   1.786   0.000   2.649
106        0.862   1.787   0.000   2.650
107        0.862   1.787   0.000   2.649
108        0.862   1.785   0.000   2.647
109        0.862   1.787   0.000   2.649
110        0.862   1.786   0.000   2.648
111        0.862   1.787   0.000   2.649
112        1.267   2.576   0.000   3.842
113        1.263   2.583   0.000   3.846
114        1.266   2.579   0.000   3.846
115        1.263   2.585   0.000   3.848
116        1.263   2.582   0.000   3.845
117        1.266   2.576   0.000   3.841
118        1.263   2.584   0.000   3.847
119        1.267   2.576   0.000   3.844
120        1.260   2.578   0.000   3.837
121        1.264   2.583   0.000   3.847
122        1.267   2.578   0.000   3.844
123        1.256   2.584   0.000   3.841
124        1.264   2.583   0.000   3.847
125        1.259   2.578   0.000   3.837
126        1.257   2.583   0.000   3.840
127        1.268   2.576   0.000   3.844
128        1.266   2.576   0.000   3.842
129        1.264   2.583   0.000   3.847
130        1.266   2.579   0.000   3.845
131        1.263   2.585   0.000   3.848
132        1.263   2.582   0.000   3.846
133        1.266   2.574   0.000   3.840
134        1.263   2.584   0.000   3.847
135        1.268   2.577   0.000   3.845
136        1.262   2.583   0.000   3.845
137        1.266   2.581   0.000   3.847
138        1.264   2.584   0.000   3.848
139        1.266   2.573   0.000   3.839
140        1.268   2.579   0.000   3.846
141        1.262   2.580   0.000   3.842
142        1.265   2.572   0.000   3.837
143        1.263   2.584   0.000   3.847
144        1.265   2.574   0.000   3.839
145        1.263   2.582   0.000   3.845
146        1.267   2.577   0.000   3.844
147        1.262   2.583   0.000   3.846
148        1.263   2.582   0.000   3.846
149        1.266   2.576   0.000   3.843
150        1.263   2.585   0.000   3.848
151        1.266   2.579   0.000   3.845
152        1.267   2.570   0.000   3.837
153        1.263   2.582   0.000   3.844
154        1.265   2.574   0.000   3.840
155        1.263   2.579   0.000   3.842
156        1.263   2.582   0.000   3.844
157        1.266   2.578   0.000   3.844
158        1.264   2.579   0.000   3.843
159        1.266   2.571   0.000   3.836
160        1.280   2.562   0.000   3.842
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.844
163        1.279   2.566   0.000   3.844
164        1.278   2.566   0.000   3.845
165        1.279   2.561   0.000   3.840
166        1.279   2.566   0.000   3.845
167        1.280   2.564   0.000   3.844
168        1.280   2.560   0.000   3.841
169        1.279   2.568   0.000   3.847
170        1.279   2.566   0.000   3.845
171        1.279   2.566   0.000   3.844
172        1.279   2.568   0.000   3.847
173        1.279   2.562   0.000   3.841
174        1.279   2.566   0.000   3.844
175        1.280   2.565   0.000   3.845
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.846
178        1.279   2.565   0.000   3.844
179        1.279   2.566   0.000   3.844
180        1.279   2.567   0.000   3.845
181        1.279   2.561   0.000   3.840
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.844
184        1.279   2.565   0.000   3.844
185        1.279   2.566   0.000   3.846
186        1.279   2.568   0.000   3.847
187        1.280   2.560   0.000   3.840
188        1.280   2.565   0.000   3.845
189        1.279   2.564   0.000   3.843
190        1.279   2.560   0.000   3.839
191        1.279   2.567   0.000   3.846
192        1.279   2.560   0.000   3.839
193        1.279   2.566   0.000   3.845
194        1.280   2.565   0.000   3.844
195        1.279   2.565   0.000   3.844
196        1.279   2.567   0.000   3.845
197        1.280   2.561   0.000   3.841
198        1.279   2.566   0.000   3.845
199        1.279   2.565   0.000   3.844
200        1.280   2.564   0.000   3.843
201        1.279   2.565   0.000   3.844
202        1.280   2.560   0.000   3.840
203        1.279   2.566   0.000   3.845
204        1.279   2.566   0.000   3.844
205        1.279   2.565   0.000   3.845
206        1.279   2.566   0.000   3.845
207        1.280   2.560   0.000   3.840
208        1.591   3.625   0.000   5.216
209        1.593   3.623   0.000   5.216
210        1.591   3.626   0.000   5.217
------------------------------------------------
tot      206.582 412.567   4.684 623.833
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000   0.000   0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.001   0.001   0.000   0.002
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9       -0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000   0.000
 15        0.072   0.027   3.444   3.543
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.001   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.001   0.000   0.001
 48       -0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.001   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000   0.001   0.000   0.001
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.001   0.000   0.001
 78       -0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.000   0.000  -0.000
 89        0.000  -0.000   0.000  -0.000
 90        0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000  -0.000   0.000  -0.000
 97        0.000  -0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000  -0.000   0.000  -0.000
102        0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113       -0.000   0.000   0.000   0.000
114       -0.000   0.000   0.000   0.000
115       -0.000  -0.000   0.000  -0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118        0.000  -0.000   0.000  -0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.008  -0.030   0.000  -0.038
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.008  -0.032   0.000  -0.039
124        0.000   0.000   0.000   0.000
125       -0.007  -0.030   0.000  -0.037
126       -0.008  -0.032   0.000  -0.040
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139        0.000   0.000   0.000   0.000
140        0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000  -0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000  -0.000   0.000  -0.000
152        0.001   0.012   0.000   0.013
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.012   0.000   0.012
156        0.000   0.011   0.000   0.012
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159        0.001   0.012   0.000   0.013
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.001   0.012   0.000   0.013
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.001   0.012   0.000   0.013
172        0.000   0.000   0.000   0.000
173        0.001   0.011   0.000   0.013
174        0.001   0.012   0.000   0.014
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000  -0.000   0.000  -0.000
186        0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000   0.000   0.000   0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.010   0.000   0.011
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.011   0.000   0.011
204        0.000   0.011   0.000   0.012
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207        0.000   0.012   0.000   0.012
208       -0.000  -0.000   0.000  -0.000
209        0.004   0.015   0.000   0.019
210        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.054   0.070   3.445   3.569
 

 total amount of memory used by VASP on root node   184309. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39661. kBytes
   fftplans  :      14052. kBytes
   grid      :      51853. kBytes
   one-center:        326. kBytes
   wavefun   :      48417. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      249.121
                            User time (sec):      245.005
                          System time (sec):        4.116
                         Elapsed time (sec):      251.906
  
                   Maximum memory used (kb):      463756.
                   Average memory used (kb):           0.
  
                          Minor page faults:       114431
                          Major page faults:            9
                 Voluntary context switches:         7024
