 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.24  05:24:13
 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 Co 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 Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Co 02Aug2007                  :
 energy of atom  3       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (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 Co  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 Co  H  C  N Cl                    
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.987  0.979  0.366- 208 2.70
   2  0.369  0.008  0.995- 209 2.68
   3  0.986  0.367  0.987- 210 2.70
   4  0.862  0.998  0.504- 115 2.11 118 2.11 112 2.16 117 2.17 208 2.60
   5  0.139  0.998  0.504- 116 2.12 113 2.12 114 2.15 119 2.15 208 2.60  10 3.65
   6  0.502  0.139  0.002- 124 2.09 121 2.09 127 2.13 122 2.13 209 2.58  13 3.59  14 3.60
   7  0.000  0.504  0.863- 131 2.11 134 2.12 128 2.17 133 2.17 210 2.60
   8  0.001  0.504  0.141- 129 2.12 132 2.12 130 2.15 135 2.15 210 2.61  12 3.66
   9  0.000  0.862  0.505- 136 2.14 141 2.14 139 2.21 142 2.21 208 2.56
  10  0.001  0.133  0.503- 138 2.09 143 2.09 137 2.11 140 2.11 208 2.61   5 3.65
  11  0.863  0.501  0.002- 147 2.11 150 2.11 149 2.16 144 2.17 210 2.58
  12  0.138  0.500  0.002- 148 2.12 145 2.12 151 2.15 146 2.15 210 2.58   8 3.66
  13  0.501  0.002  0.134- 155 2.10 158 2.12 157 2.14 152 2.16 209 2.48   6 3.59
  14  0.501  0.002  0.870- 156 2.10 153 2.12 154 2.15 159 2.17 209 2.49   6 3.60
  15  0.501  0.866  0.002- 120 1.93 125 1.94 123 1.94 126 1.94 209 2.64
  16  0.889  0.732  0.269-  40 1.09
  17  0.108  0.270  0.729-  41 1.09
  18  0.104  0.266  0.271-  42 1.09
  19  0.886  0.729  0.732-  43 1.09
  20  0.115  0.729  0.732-  44 1.09
  21  0.898  0.265  0.270-  45 1.09
  22  0.893  0.270  0.729-  46 1.09
  23  0.111  0.733  0.268-  47 1.09
  24  0.275  0.892  0.738-  48 1.09
  25  0.732  0.109  0.271-  49 1.09
  26  0.267  0.107  0.269-  50 1.09
  27  0.725  0.891  0.737-  51 1.09
  28  0.727  0.113  0.729-  52 1.09
  29  0.270  0.896  0.261-  53 1.09
  30  0.728  0.893  0.263-  54 1.09
  31  0.271  0.111  0.731-  55 1.09
  32  0.730  0.272  0.893-  56 1.09
  33  0.273  0.730  0.105-  57 1.09
  34  0.266  0.269  0.108-  58 1.09
  35  0.727  0.729  0.898-  59 1.09
  36  0.727  0.729  0.105-  60 1.09
  37  0.267  0.270  0.896-  61 1.09
  38  0.274  0.728  0.898-  62 1.09
  39  0.733  0.270  0.110-  63 1.09
  40  0.842  0.755  0.244-  16 1.09 108 1.40  88 1.40
  41  0.155  0.248  0.754-  17 1.09  89 1.40 109 1.40
  42  0.151  0.244  0.247-  18 1.09  90 1.40 106 1.40
  43  0.839  0.752  0.757-  19 1.09 107 1.40  91 1.40
  44  0.162  0.753  0.757-  20 1.09 110 1.40  92 1.40
  45  0.849  0.244  0.247-  21 1.09  93 1.40 111 1.40
  46  0.845  0.248  0.753-  22 1.09  94 1.40 104 1.40
  47  0.158  0.756  0.244-  23 1.09 105 1.40  95 1.40
  48  0.252  0.844  0.760-  24 1.09  92 1.40  96 1.41
  49  0.756  0.156  0.247-  25 1.09  93 1.40  97 1.40
  50  0.243  0.154  0.246-  26 1.09  90 1.40  98 1.40
  51  0.748  0.843  0.759-  27 1.09  91 1.40  99 1.41
  52  0.752  0.159  0.753-  28 1.09  94 1.40 100 1.40
  53  0.248  0.848  0.240-  29 1.09  95 1.40 101 1.41
  54  0.751  0.846  0.242-  30 1.09  88 1.40 102 1.41
  55  0.247  0.158  0.755-  31 1.09  89 1.40 103 1.40
  56  0.753  0.249  0.845-  32 1.09 100 1.40 104 1.40
  57  0.249  0.754  0.152-  33 1.09 101 1.40 105 1.40
  58  0.243  0.245  0.155-  34 1.09  98 1.40 106 1.40
  59  0.749  0.752  0.850-  35 1.09  99 1.40 107 1.40
  60  0.750  0.753  0.152-  36 1.09 102 1.40 108 1.40
  61  0.245  0.247  0.847-  37 1.09 103 1.40 109 1.40
  62  0.252  0.752  0.850-  38 1.09  96 1.40 110 1.40
  63  0.756  0.247  0.157-  39 1.09  97 1.40 111 1.40
  64  0.845  0.848  0.336- 160 1.36 187 1.36  88 1.47
  65  0.155  0.155  0.661- 186 1.35 161 1.35  89 1.46
  66  0.150  0.149  0.338- 185 1.35 162 1.35  90 1.46
  67  0.842  0.845  0.664- 163 1.35 184 1.36  91 1.47
  68  0.159  0.845  0.664- 164 1.35 189 1.36  92 1.47
  69  0.851  0.149  0.338- 188 1.35 165 1.35  93 1.46
  70  0.845  0.155  0.660- 191 1.35 166 1.35  94 1.46
  71  0.154  0.851  0.334- 190 1.35 167 1.36  95 1.47
  72  0.342  0.847  0.858- 207 1.35 168 1.36  96 1.47
  73  0.661  0.156  0.156- 169 1.35 206 1.35  97 1.46
  74  0.336  0.152  0.153- 170 1.35 205 1.36  98 1.46
  75  0.656  0.845  0.855- 204 1.35 171 1.36  99 1.47
  76  0.659  0.158  0.846- 172 1.35 201 1.35 100 1.46
  77  0.340  0.849  0.144- 200 1.35 173 1.36 101 1.47
  78  0.657  0.846  0.148- 203 1.35 174 1.36 102 1.47
  79  0.337  0.154  0.850- 175 1.35 202 1.35 103 1.46
  80  0.848  0.339  0.847- 197 1.35 176 1.36 104 1.46
  81  0.157  0.661  0.154- 196 1.35 177 1.35 105 1.46
  82  0.149  0.336  0.154- 199 1.35 178 1.35 106 1.46
  83  0.843  0.660  0.849- 198 1.35 179 1.35 107 1.46
  84  0.843  0.660  0.154- 195 1.35 180 1.35 108 1.46
  85  0.151  0.338  0.849- 181 1.35 194 1.36 109 1.46
  86  0.159  0.659  0.848- 193 1.35 182 1.35 110 1.46
  87  0.852  0.336  0.154- 192 1.35 183 1.36 111 1.46
  88  0.812  0.816  0.273-  40 1.40  54 1.40  64 1.47
  89  0.187  0.188  0.723-  55 1.40  41 1.40  65 1.46
  90  0.182  0.183  0.277-  50 1.40  42 1.40  66 1.46
  91  0.808  0.813  0.727-  43 1.40  51 1.40  67 1.47
  92  0.192  0.814  0.728-  44 1.40  48 1.40  68 1.47
  93  0.818  0.184  0.277-  49 1.40  45 1.40  69 1.46
  94  0.813  0.188  0.722-  52 1.40  46 1.40  70 1.46
  95  0.187  0.818  0.272-  47 1.40  53 1.40  71 1.47
  96  0.282  0.813  0.822-  62 1.40  48 1.41  72 1.47
  97  0.725  0.187  0.188-  49 1.40  63 1.40  73 1.46
  98  0.273  0.185  0.185-  50 1.40  58 1.40  74 1.46
  99  0.718  0.812  0.821-  59 1.40  51 1.41  75 1.47
 100  0.722  0.189  0.814-  52 1.40  56 1.40  76 1.46
 101  0.279  0.816  0.179-  57 1.40  53 1.41  77 1.47
 102  0.720  0.814  0.181-  60 1.40  54 1.41  78 1.47
 103  0.276  0.188  0.816-  55 1.40  61 1.40  79 1.46
 104  0.815  0.278  0.814-  46 1.40  56 1.40  80 1.46
 105  0.189  0.725  0.184-  47 1.40  57 1.40  81 1.46
 106  0.182  0.274  0.186-  42 1.40  58 1.40  82 1.46
 107  0.809  0.722  0.818-  43 1.40  59 1.40  83 1.46
 108  0.811  0.724  0.184-  40 1.40  60 1.40  84 1.46
 109  0.184  0.277  0.816-  41 1.40  61 1.40  85 1.46
 110  0.192  0.722  0.818-  44 1.40  62 1.40  86 1.46
 111  0.819  0.275  0.187-  63 1.40  45 1.40  87 1.46
 112  0.866  0.918  0.422- 160 1.33 139 1.36   4 2.16
 113  0.136  0.082  0.578- 161 1.32 138 1.35   5 2.12
 114  0.131  0.076  0.422- 162 1.33 137 1.35   5 2.15
 115  0.864  0.915  0.579- 163 1.32 136 1.35   4 2.11
 116  0.138  0.914  0.578- 164 1.32 141 1.35   5 2.12
 117  0.874  0.074  0.418- 165 1.33 140 1.35   4 2.17
 118  0.863  0.083  0.576- 166 1.32 143 1.35   4 2.11
 119  0.133  0.919  0.421- 167 1.32 142 1.35   5 2.15
 120  0.428  0.867  0.929- 168 1.32 159 1.35  15 1.93
 121  0.574  0.137  0.087- 169 1.32 158 1.35   6 2.09
 122  0.419  0.129  0.080- 170 1.33 157 1.35   6 2.13
 123  0.571  0.866  0.926- 171 1.32 156 1.35  15 1.94
 124  0.574  0.137  0.917- 172 1.32 153 1.35   6 2.09
 125  0.427  0.868  0.074- 173 1.32 152 1.35  15 1.94
 126  0.571  0.867  0.077- 174 1.32 155 1.35  15 1.94
 127  0.420  0.131  0.924- 175 1.32 154 1.35   6 2.13
 128  0.920  0.423  0.868- 176 1.33 149 1.35   7 2.17
 129  0.086  0.577  0.137- 177 1.32 148 1.35   8 2.12
 130  0.080  0.423  0.135- 178 1.33 151 1.35   8 2.15
 131  0.915  0.576  0.867- 179 1.32 150 1.35   7 2.11
 132  0.915  0.576  0.137- 180 1.32 147 1.35   8 2.12
 133  0.078  0.420  0.873- 181 1.33 146 1.35   7 2.17
 134  0.087  0.575  0.866- 182 1.32 145 1.35   7 2.12
 135  0.922  0.422  0.136- 183 1.32 144 1.35   8 2.15
 136  0.914  0.864  0.579- 184 1.32 115 1.35   9 2.14
 137  0.080  0.126  0.423- 185 1.32 114 1.35  10 2.11
 138  0.084  0.131  0.577- 186 1.32 113 1.35  10 2.09
 139  0.918  0.868  0.420- 187 1.33 112 1.36   9 2.21
 140  0.922  0.126  0.422- 188 1.32 117 1.35  10 2.11
 141  0.088  0.863  0.578- 189 1.32 116 1.35   9 2.14
 142  0.080  0.872  0.418- 190 1.33 119 1.35   9 2.21
 143  0.916  0.131  0.576- 191 1.32 118 1.35  10 2.09
 144  0.876  0.417  0.080- 192 1.33 135 1.35  11 2.17
 145  0.138  0.574  0.917- 193 1.32 134 1.35  12 2.12
 146  0.130  0.420  0.922- 194 1.32 133 1.35  12 2.15
 147  0.863  0.573  0.088- 195 1.32 132 1.35  11 2.11
 148  0.137  0.575  0.086- 196 1.32 129 1.35  12 2.12
 149  0.870  0.421  0.921- 197 1.33 128 1.35  11 2.16
 150  0.864  0.574  0.918- 198 1.32 131 1.35  11 2.11
 151  0.129  0.421  0.083- 199 1.33 130 1.35  12 2.15
 152  0.419  0.925  0.117- 200 1.33 125 1.35  13 2.16
 153  0.574  0.087  0.866- 201 1.32 124 1.35  14 2.12
 154  0.418  0.080  0.874- 202 1.32 127 1.35  14 2.15
 155  0.571  0.916  0.129- 203 1.32 126 1.35  13 2.10
 156  0.572  0.916  0.875- 204 1.32 123 1.35  14 2.10
 157  0.420  0.081  0.133- 205 1.32 122 1.35  13 2.14
 158  0.576  0.086  0.137- 206 1.32 121 1.35  13 2.12
 159  0.419  0.924  0.887- 207 1.33 120 1.35  14 2.17
 160  0.820  0.906  0.370- 112 1.33  64 1.36
 161  0.181  0.096  0.630- 113 1.32  65 1.35
 162  0.176  0.090  0.369- 114 1.33  66 1.35
 163  0.818  0.904  0.631- 115 1.32  67 1.35
 164  0.183  0.904  0.632- 116 1.32  68 1.35
 165  0.829  0.087  0.365- 117 1.33  69 1.35
 166  0.818  0.097  0.628- 118 1.32  70 1.35
 167  0.180  0.907  0.370- 119 1.32  71 1.36
 168  0.381  0.818  0.912- 120 1.32  72 1.36
 169  0.627  0.182  0.098- 121 1.32  73 1.35
 170  0.367  0.174  0.092- 122 1.33  74 1.35
 171  0.623  0.821  0.915- 123 1.32  75 1.36
 172  0.626  0.182  0.905- 124 1.32  76 1.35
 173  0.379  0.820  0.090- 125 1.32  77 1.36
 174  0.624  0.822  0.088- 126 1.32  78 1.36
 175  0.369  0.178  0.910- 127 1.32  79 1.35
 176  0.907  0.371  0.822- 128 1.33  80 1.36
 177  0.097  0.631  0.180- 129 1.32  81 1.35
 178  0.091  0.370  0.180- 130 1.33  82 1.35
 179  0.903  0.629  0.823- 131 1.32  83 1.35
 180  0.904  0.630  0.179- 132 1.32  84 1.35
 181  0.090  0.368  0.827- 133 1.33  85 1.35
 182  0.100  0.628  0.822- 134 1.32  86 1.35
 183  0.908  0.372  0.182- 135 1.32  87 1.36
 184  0.901  0.820  0.632- 136 1.32  67 1.36
 185  0.091  0.172  0.371- 137 1.32  66 1.35
 186  0.095  0.177  0.628- 138 1.32  65 1.35
 187  0.906  0.825  0.367- 139 1.33  64 1.36
 188  0.909  0.173  0.373- 140 1.32  69 1.35
 189  0.101  0.819  0.631- 141 1.32  68 1.36
 190  0.091  0.829  0.363- 142 1.33  71 1.35
 191  0.905  0.177  0.628- 143 1.32  70 1.35
 192  0.832  0.363  0.090- 144 1.33  87 1.35
 193  0.183  0.626  0.907- 145 1.32  86 1.35
 194  0.176  0.369  0.909- 146 1.32  85 1.36
 195  0.818  0.625  0.097- 147 1.32  84 1.35
 196  0.182  0.627  0.096- 148 1.32  81 1.35
 197  0.825  0.369  0.908- 149 1.33  80 1.35
 198  0.819  0.626  0.908- 150 1.32  83 1.35
 199  0.173  0.367  0.093- 151 1.33  82 1.35
 200  0.364  0.914  0.160- 152 1.33  77 1.35
 201  0.627  0.099  0.821- 153 1.32  76 1.35
 202  0.367  0.093  0.827- 154 1.32  79 1.35
 203  0.625  0.904  0.173- 155 1.32  78 1.35
 204  0.624  0.904  0.830- 156 1.32  75 1.35
 205  0.368  0.094  0.178- 157 1.32  74 1.36
 206  0.630  0.097  0.181- 158 1.32  73 1.35
 207  0.365  0.912  0.842- 159 1.33  72 1.35
 208  0.000  0.996  0.508-   9 2.56   5 2.60   4 2.60  10 2.61   1 2.70
 209  0.512  0.004  0.002-  13 2.48  14 2.49   6 2.58  15 2.64   2 2.68
 210  0.001  0.507  0.002-  12 2.58  11 2.58   7 2.60   8 2.61   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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    540
   number of dos      NEDOS =    301   number of ions     NIONS =    210
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18101
   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  12.42, 12.55, 12.43 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.84, 25.10, 24.85 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  34.85 35.47 34.82*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=  -0.803E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  22.99 24.30 58.93  1.00 12.01 14.00 35.45
  Ionic Valenz
   ZVAL   =   7.00  2.00  9.00  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 =     865.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.89       215.20
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.827550  1.563842  9.317794  0.684839
  Thomas-Fermi vector in A             =   1.939773
 
 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          107
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     6696.66
      direct lattice vectors                 reciprocal lattice vectors
    18.741199902  0.001211315  0.004707290     0.053358380 -0.000003360 -0.000013418
     0.001202321 19.078973105  0.003817088    -0.000003385  0.052413725 -0.000010680
     0.004710060  0.003816462 18.728627291    -0.000013411 -0.000010682  0.053394202

  length of vectors
    18.741200532 19.078973525 18.728628272     0.053358382  0.052413726  0.053394204


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6696.66
      direct lattice vectors                 reciprocal lattice vectors
    18.741199902  0.001211315  0.004707290     0.053358380 -0.000003360 -0.000013418
     0.001202321 19.078973105  0.003817088    -0.000003385  0.052413725 -0.000010680
     0.004710060  0.003816462 18.728627291    -0.000013411 -0.000010682  0.053394202

  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) 
   0.98665459  0.97862286  0.36568457
   0.36907838  0.00807035  0.99543130
   0.98580148  0.36664346  0.98653894
   0.86157864  0.99758218  0.50383545
   0.13889653  0.99782935  0.50373619
   0.50172202  0.13876133  0.00222326
   0.00044388  0.50394407  0.86311741
   0.00066326  0.50360263  0.14101805
   0.00038777  0.86171482  0.50457723
   0.00062962  0.13278589  0.50327822
   0.86281605  0.50063736  0.00210573
   0.13812119  0.50047051  0.00241499
   0.50135883  0.00210028  0.13404303
   0.50146319  0.00193951  0.86956197
   0.50058322  0.86606268  0.00182703
   0.88891775  0.73198743  0.26850988
   0.10768250  0.27023863  0.72947266
   0.10355600  0.26617944  0.27096628
   0.88605935  0.72934916  0.73199412
   0.11487016  0.72945890  0.73210837
   0.89807638  0.26525701  0.27009988
   0.89289222  0.26972394  0.72910348
   0.11089121  0.73333410  0.26835116
   0.27504056  0.89167214  0.73838149
   0.73184718  0.10882192  0.27064982
   0.26698798  0.10708232  0.26881492
   0.72460344  0.89052431  0.73702998
   0.72740114  0.11280723  0.72912793
   0.27038892  0.89640130  0.26102744
   0.72751717  0.89346440  0.26348193
   0.27122286  0.11141222  0.73124462
   0.73020560  0.27173365  0.89258520
   0.27309126  0.72971685  0.10505997
   0.26621401  0.26856354  0.10766789
   0.72651558  0.72864835  0.89811007
   0.72685358  0.72922627  0.10510888
   0.26749395  0.26978906  0.89552271
   0.27446670  0.72804341  0.89794563
   0.73254635  0.27041778  0.10983290
   0.84159776  0.75504684  0.24424728
   0.15527515  0.24759172  0.75363099
   0.15128081  0.24360295  0.24697635
   0.83891330  0.75245803  0.75654711
   0.16197741  0.75256806  0.75672417
   0.84949168  0.24359635  0.24705555
   0.84472912  0.24763043  0.75265198
   0.15806363  0.75648348  0.24383305
   0.25185654  0.84393970  0.76039225
   0.75591197  0.15553195  0.24746491
   0.24332521  0.15411032  0.24591692
   0.74813833  0.84308447  0.75929752
   0.75156521  0.15930981  0.75256258
   0.24772167  0.84818324  0.23967140
   0.75077506  0.84575772  0.24152958
   0.24738203  0.15819461  0.75450920
   0.75317819  0.24872221  0.84457526
   0.24943694  0.75435287  0.15191751
   0.24283475  0.24491484  0.15517486
   0.74907701  0.75201943  0.85005233
   0.75035894  0.75339432  0.15227822
   0.24519099  0.24728483  0.84697996
   0.25172997  0.75181302  0.85017898
   0.75632106  0.24652871  0.15699115
   0.84493941  0.84838240  0.33578245
   0.15543622  0.15462465  0.66088229
   0.15028370  0.14915145  0.33837041
   0.84151850  0.84494675  0.66404138
   0.15928306  0.84501520  0.66417920
   0.85112587  0.14874384  0.33782378
   0.84457378  0.15474988  0.65983659
   0.15368345  0.85077208  0.33437203
   0.34213240  0.84677628  0.85779096
   0.66121306  0.15601482  0.15631055
   0.33569079  0.15207321  0.15265611
   0.65598139  0.84474427  0.85477955
   0.65893094  0.15751181  0.84587283
   0.34002895  0.84912580  0.14407987
   0.65697751  0.84589250  0.14777797
   0.33730340  0.15402856  0.85016024
   0.84812407  0.33873047  0.84713868
   0.15682290  0.66138896  0.15403730
   0.14925191  0.33648726  0.15402907
   0.84275328  0.65989552  0.84902720
   0.84329876  0.66046746  0.15398402
   0.15078725  0.33779734  0.84921711
   0.15881333  0.65902710  0.84825634
   0.85203625  0.33602967  0.15376122
   0.81154369  0.81605675  0.27309502
   0.18682405  0.18803020  0.72335162
   0.18218722  0.18333607  0.27651693
   0.80848652  0.81306186  0.72717399
   0.19202422  0.81352964  0.72771274
   0.81811703  0.18369815  0.27694383
   0.81300194  0.18826741  0.72221440
   0.18742586  0.81813707  0.27193690
   0.28151566  0.81317754  0.82185953
   0.72504706  0.18697788  0.18754248
   0.27342889  0.18481403  0.18521846
   0.71836368  0.81248385  0.82075621
   0.72176540  0.18949974  0.81367037
   0.27859867  0.81630692  0.17942226
   0.72010161  0.81433192  0.18102992
   0.27625441  0.18772340  0.81635951
   0.81466622  0.27773701  0.81390242
   0.18893733  0.72467575  0.18395499
   0.18167104  0.27432553  0.18616622
   0.80941132  0.72210480  0.81791224
   0.81106512  0.72376671  0.18393230
   0.18448955  0.27710160  0.81556879
   0.19171990  0.72170274  0.81766979
   0.81856871  0.27478867  0.18677332
   0.86630198  0.91778156  0.42208319
   0.13620261  0.08190483  0.57773408
   0.13101042  0.07624636  0.42162525
   0.86372993  0.91468946  0.57856150
   0.13754175  0.91425187  0.57818241
   0.87405672  0.07352361  0.41823914
   0.86313894  0.08308875  0.57550880
   0.13333670  0.91943734  0.42138394
   0.42778331  0.86725512  0.92880090
   0.57420892  0.13730150  0.08722759
   0.41933422  0.12914351  0.08029489
   0.57138736  0.86639423  0.92643219
   0.57371495  0.13723096  0.91686621
   0.42711649  0.86820808  0.07443393
   0.57132490  0.86660865  0.07726795
   0.41973149  0.13075211  0.92375991
   0.91987080  0.42252390  0.86824340
   0.08573310  0.57673194  0.13702152
   0.08021177  0.42264783  0.13525813
   0.91505897  0.57624602  0.86711336
   0.91455834  0.57569491  0.13740929
   0.07778071  0.41976601  0.87290068
   0.08734296  0.57462057  0.86566224
   0.92162957  0.42200679  0.13557965
   0.91379880  0.86373331  0.57867624
   0.07968838  0.12564033  0.42315890
   0.08436364  0.13085486  0.57681768
   0.91825262  0.86829795  0.42040631
   0.92246603  0.12571281  0.42220808
   0.08797467  0.86281206  0.57786309
   0.07960498  0.87216217  0.41793272
   0.91575252  0.13127667  0.57559094
   0.87621565  0.41713850  0.07977964
   0.13755095  0.57350427  0.91731034
   0.13022166  0.42028530  0.92240624
   0.86257438  0.57257383  0.08762970
   0.13692412  0.57469731  0.08636521
   0.86997781  0.42089964  0.92056924
   0.86422347  0.57445959  0.91814199
   0.12939858  0.42064778  0.08270896
   0.41855315  0.92518647  0.11664967
   0.57423886  0.08684997  0.86630670
   0.41837607  0.07989421  0.87353149
   0.57133489  0.91627081  0.12888468
   0.57160143  0.91632856  0.87507009
   0.41987857  0.08053028  0.13269718
   0.57572310  0.08606544  0.13689906
   0.41880684  0.92425619  0.88660959
   0.82028362  0.90634101  0.36961967
   0.18135270  0.09572715  0.63008520
   0.17581403  0.08975956  0.36861376
   0.81810499  0.90392702  0.63141780
   0.18253569  0.90409574  0.63164425
   0.82882447  0.08689000  0.36526632
   0.81794368  0.09673490  0.62795902
   0.17989925  0.90715212  0.36975911
   0.38073545  0.81842545  0.91226514
   0.62720842  0.18161852  0.09837370
   0.36683982  0.17440067  0.09171721
   0.62335302  0.82111459  0.91489681
   0.62620687  0.18196772  0.90508650
   0.37881349  0.82019808  0.09014521
   0.62411731  0.82206878  0.08798211
   0.36937120  0.17755562  0.91018382
   0.90727658  0.37136714  0.82203204
   0.09715730  0.63059136  0.17993714
   0.09146400  0.37029460  0.18038567
   0.90267409  0.62927886  0.82332670
   0.90351723  0.63028186  0.17944513
   0.08961185  0.36819311  0.82666297
   0.09961229  0.62774146  0.82192863
   0.90768066  0.37183736  0.18222414
   0.90089105  0.81962472  0.63169342
   0.09053443  0.17174733  0.37147347
   0.09531982  0.17689980  0.62832507
   0.90588181  0.82465203  0.36653770
   0.90933436  0.17313965  0.37254832
   0.10060574  0.81900263  0.63122086
   0.09135976  0.82883298  0.36347972
   0.90520088  0.17660790  0.62782577
   0.83227909  0.36327783  0.09011582
   0.18272968  0.62583638  0.90742053
   0.17623234  0.36947997  0.90874253
   0.81750537  0.62515259  0.09700100
   0.18193198  0.62720216  0.09601021
   0.82483342  0.36871816  0.90842375
   0.81850528  0.62629386  0.90784104
   0.17302892  0.36696810  0.09326390
   0.36392575  0.91391432  0.16049219
   0.62721988  0.09856379  0.82128129
   0.36692007  0.09338968  0.82703319
   0.62467915  0.90406658  0.17328064
   0.62428576  0.90356153  0.82999689
   0.36786314  0.09373058  0.17847547
   0.62982853  0.09680119  0.18074233
   0.36503415  0.91206768  0.84189994
   0.00030087  0.99592100  0.50824371
   0.51185604  0.00407689  0.00184343
   0.00050808  0.50650693  0.00192081
 
 position of ions in cartesian coordinates  (Angst):
  18.49399000 18.67371000  6.85715000
   6.92167000  0.15822000 18.64483000
  18.48019000  7.00014000 18.48256000
  16.15059000 19.03581000  9.44401000
   2.60666000 19.03965000  9.43875000
   9.40305000  2.64804000  0.04453000
   0.01299000  9.61803000 16.16693000
   0.01370000  9.60876000  2.64300000
   0.01068000 16.44256000  9.45333000
   0.01433000  2.53534000  9.42622000
  16.17082000  9.55270000  0.04541000
   2.58917000  9.54864000  0.04779000
   9.39670000  0.04119000  2.51281000
   9.40212000  0.04093000 16.28807000
   9.38258000 16.52420000  0.03988000
  16.66153000 13.96767000  5.03580000
   2.02186000  5.15879000 13.66356000
   1.94236000  5.07959000  5.07633000
  16.61014000 13.91910000 13.71620000
   2.15713000 13.92026000 13.71471000
  16.83262000  5.06295000  5.06384000
  16.73763000  5.14992000 13.66034000
   2.08038000 13.99242000  5.02917000
   5.15914000 17.01534000 13.83357000
  13.71710000  2.07813000  5.07276000
   5.00507000  2.04437000  5.03620000
  13.58448000 16.99398000 13.81037000
  13.63594000  2.15591000 13.65942000
   5.06972000 17.10374000  4.89338000
  13.63686000 17.04827000  4.94149000
   5.08662000  2.12875000 13.69691000
  13.68946000  5.18869000 16.72137000
   5.11943000 13.92298000  1.97170000
   4.99000000  5.12465000  2.01875000
  13.62088000 13.90617000 16.82657000
  13.62348000 13.91417000  1.97475000
   5.01770000  5.15104000 16.77420000
   5.14894000 13.89408000 16.82136000
  13.72964000  5.16060000  2.06150000
  15.77461000 14.40747000  4.58126000
   2.91389000  4.72686000 14.11615000
   2.83664000  4.64882000  4.62717000
  15.72671000 14.36003000 14.17591000
   3.04012000 14.36131000 14.17604000
  15.92195000  4.64954000  4.63194000
  15.83508000  4.72843000 14.10106000
   2.96436000 14.43405000  4.57029000
   4.72469000 16.10471000 14.24551000
  14.16805000  2.96925000  4.63883000
   4.56155000  2.94150000  4.60742000
  14.02560000 16.08899000 14.22734000
  14.08897000  3.04325000 14.09861000
   4.64475000 16.18368000  4.49312000
  14.07258000 16.13802000  4.53028000
   4.63998000  3.02137000 14.13269000
  14.11974000  4.74950000 15.82223000
   4.67637000 14.39316000  2.84926000
   4.55204000  4.67361000  2.90829000
  14.04351000 14.35191000 15.92671000
  14.06425000 14.37548000  2.85837000
   4.59946000  4.72147000 15.86487000
   4.72263000 14.34737000 15.92674000
  14.17540000  4.70503000  2.94473000
  15.83778000 16.18857000  6.29596000
   2.91636000  2.95279000 12.37874000
   2.81827000  2.84713000  6.33849000
  15.77521000 16.12427000 12.44377000
   2.98930000 16.12475000 12.44314000
  15.95289000  2.84020000  6.33155000
  15.83162000  2.95601000 12.36240000
   2.88281000 16.23332000  6.26630000
   6.41703000 16.15931000 16.07009000
  12.39285000  2.97800000  2.93119000
   6.29215000  2.90239000  2.86120000
  12.29892000 16.12091000 16.01516000
  12.35333000  3.00919000 15.84574000
   6.37425000 16.20141000  2.70326000
  12.31426000 16.14012000  2.77400000
   6.32566000  2.94236000 15.92451000
  15.89926000  6.46689000 15.87103000
   2.94057000 12.61940000  2.88817000
   2.79829000  6.42060000  2.88674000
  15.79900000 12.59439000 15.90760000
  15.80595000 12.60265000  2.89040000
   2.83034000  6.44825000 15.90667000
   2.98114000 12.57699000 15.88994000
  15.96931000  6.41272000  2.88503000
  15.21157000 15.57155000  5.12163000
   3.50494000  3.59041000 13.54898000
   3.41593000  3.49914000  5.18034000
  15.15641000 15.51614000 13.62588000
   3.60317000 15.52432000 13.63307000
  15.33402000  3.50682000  5.19133000
  15.24026000  3.59569000 13.53063000
   3.51485000 15.61048000  5.09701000
   5.28079000 15.51807000 15.39673000
  13.58936000  3.56894000  3.51654000
   5.12548000  3.52710000  3.47088000
  13.46784000 15.50536000 15.37812000
  13.53081000  3.61944000 15.24305000
   5.22310000 15.57532000  3.36476000
  13.49740000 15.53818000  3.39694000
   5.18141000  3.58502000 15.29131000
  15.27199000  5.30303000 15.24817000
   3.54265000 13.82700000  3.44888000
   3.40594000  5.23478000  3.48854000
  15.17406000 13.78112000 15.32494000
  15.20207000 13.81041000  3.45138000
   3.46173000  5.29015000 15.27641000
   3.59778000 13.77270000 15.31749000
  15.34217000  5.24439000  3.50291000
  16.23863000 17.51299000  7.91262000
   2.55542000  1.56503000 10.82112000
   2.45737000  1.45647000  7.89737000
  16.19116000 17.45459000 10.84322000
   2.58152000 17.44536000 10.83270000
  16.38293000  1.40541000  7.83744000
  16.17907000  1.58849000 10.78287000
   2.50198000 17.54369000  7.89608000
   8.02259000 16.55040000 17.40049000
  10.76194000  2.62060000  1.63688000
   7.85936000  2.46474000  1.50628000
  10.71389000 16.53414000 17.35680000
  10.75659000  2.62242000 17.17487000
   8.00607000 16.56532000  1.39937000
  10.70872000 16.53499000  1.45312000
   7.87078000  2.49865000 17.30323000
  17.24408000  8.06575000 16.26695000
   1.60808000 11.00408000  2.56883000
   1.50441000  8.06430000  2.53519000
  17.15408000 10.99860000 16.24635000
  17.14126000 10.98530000  2.57999000
   1.46232000  8.01213000 16.35020000
   1.64168000 10.96658000 16.21527000
  17.27359000  8.05309000  2.54517000
  17.12945000 16.48246000 10.84541000
   1.49560000  2.39880000  7.92604000
   1.58395000  2.49888000 10.80390000
  17.21218000 16.56895000  7.88127000
  17.29026000  2.40120000  7.91220000
   1.65251000 16.46388000 10.82629000
   1.49491000 16.64165000  7.83101000
  17.16517000  2.50793000 10.78484000
  16.42221000  7.95994000  1.49988000
   2.58288000 10.94554000 17.18280000
   2.44536000  8.02229000 17.27762000
  16.16678000 10.92550000  1.64743000
   2.56722000 10.96513000  1.62034000
  16.30927000  8.03490000 17.24670000
  16.20160000 10.96465000 17.20180000
   2.42598000  8.02600000  1.55124000
   7.84585000 17.65256000  2.19019000
  10.76611000  1.66101000 16.22777000
   7.84508000  1.52814000 16.36232000
  10.70921000 17.48269000  2.42002000
  10.71772000 17.48664000 16.39505000
   7.86975000  1.53745000  2.48752000
  10.79049000  1.64326000  2.56697000
   7.85423000 17.63775000 16.61048000
  15.37593000 17.29446000  6.92979000
   3.40185000  1.82900000 11.80185000
   3.29681000  1.71414000  6.90480000
  15.33633000 17.24940000 11.83289000
   3.42500000 17.25185000 11.83414000
  15.53499000  1.66017000  6.84517000
  15.33232000  1.84899000 11.76503000
   3.37436000 17.30916000  6.92939000
   7.14072000 15.61866000 17.09039000
  11.75532000  3.46623000  1.84605000
   6.87566000  3.32818000  1.72013000
  11.68768000 15.67027000 17.14083000
  11.74035000  3.47597000 16.95467000
   7.10083000 15.64934000  1.69321000
  11.69811000 15.68532000  1.65386000
   6.92696000  3.39150000 17.04891000
  17.00777000  7.08954000 15.40122000
   1.82245000 12.03184000  3.37284000
   1.71544000  7.06564000  3.38022000
  16.92183000 12.01023000 15.42643000
  16.93460000 12.02691000  3.36742000
   1.68377000  7.02801000 15.48409000
   1.87148000 11.97992000 15.39646000
  17.01233000  7.09607000  3.41850000
  16.88774000 15.64110000 11.83812000
   1.69868000  3.27829000  6.95827000
   1.78958000  3.37758000 11.76879000
  16.98003000 15.73601000  6.87216000
  17.04398000  3.30585000  6.98226000
   1.88943000 15.62826000 11.82550000
   1.71490000 15.81478000  6.81107000
  16.96772000  3.37299000 11.76325000
  15.59877000  6.93232000  1.69305000
   3.42960000 11.94400000 16.99799000
   3.30753000  7.05298000 17.02174000
  15.32224000 11.92863000  1.82293000
   3.41083000 11.96696000  1.80139000
  15.46309000  7.03923000 17.01882000
  15.34480000 11.95350000 17.00886000
   3.24365000  7.00194000  1.74892000
   6.82226000 17.43760000  3.01100000
  11.75884000  1.88439000 15.38480000
   6.88053000  1.78538000 15.49128000
  11.70914000 17.25008000  3.25170000
  11.70486000 17.24295000 15.55109000
   6.89515000  1.78941000  3.34469000
  11.80471000  1.84832000  3.38839000
   6.84624000 17.40497000 15.77283000
   0.00923000 19.00309000  9.52251000
   9.59281000  0.07841000  0.03695000
   0.01014000  9.66364000  0.03791000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   90160

 maximum and minimum number of plane-waves per node :      9023     9011

 maximum number of plane-waves:     90160
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   35   IZMAX=   34
   IXMIN=  -34   IYMIN=  -35   IZMIN=    0

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

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


 total amount of memory used by VASP on root node   182855. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39399. kBytes
   fftplans  :      14051. kBytes
   grid      :      51853. kBytes
   one-center:        326. kBytes
   wavefun   :      47226. kBytes
 
     INWAV:  cpu time    6.2012: real time    6.2103
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 71   NGZ = 69
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 338031 points

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


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


 Maximum index for augmentation-charges          819 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0157: real time    0.0158


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


    POTLOK:  cpu time    0.7892: real time    0.7899
    SETDIJ:  cpu time    0.0417: real time    0.0417
    TRIAL :  cpu time   11.5151: real time   11.5982
    CORREC:  cpu time    4.3705: real time    4.3882
    CHARGE:  cpu time    1.1814: real time    1.1865
    --------------------------------------------
      LOOP:  cpu time   17.9170: real time   18.0247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1568931E+04  (-0.1250462E-08)
 number of electron     864.9999998 magnetization       1.0000003
 augmentation part       42.3461357 magnetization       0.7231258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       532.38404792
  Ewald energy   TEWEN  =     51127.86179166
  -Hartree energ DENC   =    -86616.64181228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2633.09734571
  PAW double counting   =     83717.35169328   -83646.26435005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10200.65633980
  atomic energy  EATOM  =     40883.93673966
  ---------------------------------------------------
  free energy    TOTEN  =     -1568.93088389 eV

  energy without entropy =    -1568.93088389  energy(sigma->0) =    -1568.93088389


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




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


    POTLOK:  cpu time    0.8266: real time    0.8321
    SETDIJ:  cpu time    0.0414: real time    0.0414
    TRIAL :  cpu time   11.6997: real time   11.7387
    CORREC:  cpu time    4.3210: real time    4.3358
    CHARGE:  cpu time    1.1769: real time    1.1828
    --------------------------------------------
      LOOP:  cpu time   18.0666: real time   18.1321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2226443E-08  (-0.1005447E-08)
 number of electron     864.9999998 magnetization       1.0000003
 augmentation part       42.3461365 magnetization       0.7231256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       532.38404792
  Ewald energy   TEWEN  =     51127.86179166
  -Hartree energ DENC   =    -86616.64178206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2633.09734502
  PAW double counting   =     83717.35465899   -83646.26731835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10200.65636674
  atomic energy  EATOM  =     40883.93673966
  ---------------------------------------------------
  free energy    TOTEN  =     -1568.93088389 eV

  energy without entropy =    -1568.93088389  energy(sigma->0) =    -1568.93088389


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


  average scaling for gradient   1.1096


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0452  0.5201  0.6991  0.7089  0.9406
  (the norm of the test charge is              1.0000)
       1 -54.0100       2 -53.8469       3 -54.0072       4 -44.2013       5 -44.1255
       6 -43.9791       7 -44.1990       8 -44.1200       9 -44.3923      10 -43.9052
      11 -44.1743      12 -44.0766      13 -44.0796      14 -44.1030      15 -91.3896
      16 -39.9767      17 -40.0766      18 -40.1613      19 -39.7261      20 -39.8609
      21 -40.1308      22 -39.9920      23 -40.0610      24 -39.9795      25 -40.0570
      26 -40.1462      27 -39.7534      28 -39.8823      29 -40.1577      30 -40.0006
      31 -40.0469      32 -39.9788      33 -40.0755      34 -40.1676      35 -39.7491
      36 -39.9067      37 -40.1262      38 -39.9671      39 -40.0727      40 -56.9182
      41 -57.0352      42 -57.1134      43 -56.6709      44 -56.8461      45 -57.0633
      46 -56.9208      47 -57.0300      48 -56.9306      49 -56.9986      50 -57.0770
      51 -56.7103      52 -56.8423      53 -57.1053      54 -56.9555      55 -56.9964
      56 -56.9094      57 -57.0483      58 -57.1121      59 -56.6940      60 -56.8975
      61 -57.0546      62 -56.9098      63 -57.0269      64 -58.5729      65 -58.1979
      66 -58.4207      67 -58.0748      68 -58.1704      69 -58.4802      70 -58.1503
      71 -58.5436      72 -58.5535      73 -58.1998      74 -58.5116      75 -58.1374
      76 -58.1296      77 -58.5942      78 -58.2392      79 -58.5118      80 -58.5383
      81 -58.1997      82 -58.4391      83 -58.0439      84 -58.1554      85 -58.5045
      86 -58.1355      87 -58.5113      88 -57.3845      89 -57.3734      90 -57.4813
      91 -57.0979      92 -57.2792      93 -57.4332      94 -57.2529      95 -57.4913
      96 -57.3608      97 -57.3725      98 -57.4954      99 -57.1122     100 -57.2449
     101 -57.5003     102 -57.3153     103 -57.4328     104 -57.3526     105 -57.3982
     106 -57.5086     107 -57.0765     108 -57.2826     109 -57.4575     110 -57.2528
     111 -57.4588     112 -73.5576     113 -73.1809     114 -73.3798     115 -73.0792
     116 -73.1399     117 -73.4565     118 -73.1669     119 -73.4909     120 -74.0463
     121 -73.1635     122 -73.4684     123 -73.6484     124 -73.1154     125 -74.0510
     126 -73.7098     127 -73.4900     128 -73.5411     129 -73.1655     130 -73.3771
     131 -73.0707     132 -73.1467     133 -73.4663     134 -73.1357     135 -73.4762
     136 -73.1003     137 -73.3580     138 -73.1585     139 -73.5677     140 -73.4434
     141 -73.1670     142 -73.5028     143 -73.1379     144 -73.4712     145 -73.1194
     146 -73.4736     147 -73.1450     148 -73.1574     149 -73.5453     150 -73.0611
     151 -73.3794     152 -73.5020     153 -73.1301     154 -73.5069     155 -73.2086
     156 -73.1396     157 -73.4944     158 -73.1758     159 -73.4899     160 -72.4128
     161 -72.0409     162 -72.2479     163 -71.9267     164 -72.0097     165 -72.3189
     166 -72.0014     167 -72.3626     168 -72.4139     169 -72.0554     170 -72.3569
     171 -72.0089     172 -71.9984     173 -72.4377     174 -72.0905     175 -72.3667
     176 -72.3855     177 -72.0357     178 -72.2565     179 -71.9014     180 -72.0009
     181 -72.3387     182 -71.9791     183 -72.3363     184 -71.9204     185 -72.2545
     186 -72.0488     187 -72.4078     188 -72.3211     189 -71.9980     190 -72.3635
     191 -72.0127     192 -72.3478     193 -71.9791     194 -72.3325     195 -71.9945
     196 -72.0313     197 -72.3882     198 -71.8985     199 -72.2585     200 -72.3996
     201 -71.9836     202 -72.3548     203 -72.0728     204 -71.9783     205 -72.3462
     206 -72.0463     207 -72.3681     208 -99.5015     209 -99.3207     210 -99.4754
 
 
 
 E-fermi :  -3.3121     XC(G=0):  -3.8278     alpha+bet : -2.8941


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1995      1.00000
      2     -28.1958      1.00000
      3     -28.1911      1.00000
      4     -28.1883      1.00000
      5     -28.1794      1.00000
      6     -28.1766      1.00000
      7     -28.0385      1.00000
      8     -28.0301      1.00000
      9     -28.0151      1.00000
     10     -26.6753      1.00000
     11     -26.6263      1.00000
     12     -26.5871      1.00000
     13     -26.5815      1.00000
     14     -26.5685      1.00000
     15     -26.5657      1.00000
     16     -26.5343      1.00000
     17     -26.5245      1.00000
     18     -26.5237      1.00000
     19     -26.5128      1.00000
     20     -26.4742      1.00000
     21     -26.4509      1.00000
     22     -26.3349      1.00000
     23     -26.2587      1.00000
     24     -26.2534      1.00000
     25     -26.2514      1.00000
     26     -26.2224      1.00000
     27     -26.2218      1.00000
     28     -26.1980      1.00000
     29     -26.1853      1.00000
     30     -26.1675      1.00000
     31     -26.1577      1.00000
     32     -26.0975      1.00000
     33     -26.0898      1.00000
     34     -21.6994      1.00000
     35     -21.6208      1.00000
     36     -21.5955      1.00000
     37     -21.5912      1.00000
     38     -21.5887      1.00000
     39     -21.5333      1.00000
     40     -21.5166      1.00000
     41     -21.5155      1.00000
     42     -21.5140      1.00000
     43     -21.5104      1.00000
     44     -21.4345      1.00000
     45     -21.4216      1.00000
     46     -21.3807      1.00000
     47     -21.2722      1.00000
     48     -21.2680      1.00000
     49     -21.2678      1.00000
     50     -21.2406      1.00000
     51     -21.2214      1.00000
     52     -21.2063      1.00000
     53     -21.1956      1.00000
     54     -21.1766      1.00000
     55     -21.1752      1.00000
     56     -21.1019      1.00000
     57     -21.0985      1.00000
     58     -20.4025      1.00000
     59     -20.3442      1.00000
     60     -20.3391      1.00000
     61     -20.3285      1.00000
     62     -20.2240      1.00000
     63     -20.2152      1.00000
     64     -20.2023      1.00000
     65     -19.9770      1.00000
     66     -19.9560      1.00000
     67     -19.9290      1.00000
     68     -19.8968      1.00000
     69     -19.8753      1.00000
     70     -19.8344      1.00000
     71     -19.7679      1.00000
     72     -19.7580      1.00000
     73     -19.7536      1.00000
     74     -19.6881      1.00000
     75     -19.6831      1.00000
     76     -19.6766      1.00000
     77     -19.5527      1.00000
     78     -19.5262      1.00000
     79     -19.4943      1.00000
     80     -19.4739      1.00000
     81     -19.4137      1.00000
     82     -19.3404      1.00000
     83     -19.1913      1.00000
     84     -19.1172      1.00000
     85     -18.9954      1.00000
     86     -18.9492      1.00000
     87     -18.9357      1.00000
     88     -18.8855      1.00000
     89     -18.8196      1.00000
     90     -18.7935      1.00000
     91     -18.7693      1.00000
     92     -18.6077      1.00000
     93     -17.1372      1.00000
     94     -17.1221      1.00000
     95     -17.1074      1.00000
     96     -17.0909      1.00000
     97     -17.0825      1.00000
     98     -17.0212      1.00000
     99     -17.0120      1.00000
    100     -17.0084      1.00000
    101     -16.9647      1.00000
    102     -16.9628      1.00000
    103     -16.9447      1.00000
    104     -16.8881      1.00000
    105     -16.8756      1.00000
    106     -16.8434      1.00000
    107     -16.7168      1.00000
    108     -16.6824      1.00000
    109     -14.7632      1.00000
    110     -14.7599      1.00000
    111     -14.7115      1.00000
    112     -14.7089      1.00000
    113     -14.6945      1.00000
    114     -14.6871      1.00000
    115     -14.6805      1.00000
    116     -14.6721      1.00000
    117     -14.5884      1.00000
    118     -14.5775      1.00000
    119     -14.5738      1.00000
    120     -14.5689      1.00000
    121     -14.5644      1.00000
    122     -14.5577      1.00000
    123     -14.4258      1.00000
    124     -14.3626      1.00000
    125     -14.3518      1.00000
    126     -14.3397      1.00000
    127     -14.3317      1.00000
    128     -14.3165      1.00000
    129     -14.2336      1.00000
    130     -14.1959      1.00000
    131     -14.1872      1.00000
    132     -14.1744      1.00000
    133     -14.1132      1.00000
    134     -14.0675      1.00000
    135     -14.0473      1.00000
    136     -14.0228      1.00000
    137     -13.9623      1.00000
    138     -13.9492      1.00000
    139     -13.9215      1.00000
    140     -13.8361      1.00000
    141     -13.8257      1.00000
    142     -13.7565      1.00000
    143     -13.7330      1.00000
    144     -13.7100      1.00000
    145     -13.6985      1.00000
    146     -13.6836      1.00000
    147     -13.6762      1.00000
    148     -13.6597      1.00000
    149     -13.6084      1.00000
    150     -13.5749      1.00000
    151     -13.5680      1.00000
    152     -13.5541      1.00000
    153     -13.5321      1.00000
    154     -13.5256      1.00000
    155     -13.4179      1.00000
    156     -13.3824      1.00000
    157     -12.6576      1.00000
    158     -12.6306      1.00000
    159     -12.5768      1.00000
    160     -12.5421      1.00000
    161     -12.5292      1.00000
    162     -12.5187      1.00000
    163     -12.5054      1.00000
    164     -12.4939      1.00000
    165     -12.4259      1.00000
    166     -12.4213      1.00000
    167     -12.4183      1.00000
    168     -12.3947      1.00000
    169     -12.3553      1.00000
    170     -12.3493      1.00000
    171     -12.2295      1.00000
    172     -12.1896      1.00000
    173     -11.7765      1.00000
    174     -11.6233      1.00000
    175     -11.5951      1.00000
    176     -11.5747      1.00000
    177     -11.4498      1.00000
    178     -11.4276      1.00000
    179     -11.4144      1.00000
    180     -11.2550      1.00000
    181     -10.7751      1.00000
    182     -10.7350      1.00000
    183     -10.5903      1.00000
    184     -10.5844      1.00000
    185     -10.5602      1.00000
    186     -10.5430      1.00000
    187     -10.5219      1.00000
    188     -10.5074      1.00000
    189     -10.4941      1.00000
    190     -10.4318      1.00000
    191     -10.4141      1.00000
    192     -10.4034      1.00000
    193     -10.3982      1.00000
    194     -10.3824      1.00000
    195     -10.3667      1.00000
    196     -10.3007      1.00000
    197     -10.2672      1.00000
    198     -10.2426      1.00000
    199     -10.2104      1.00000
    200     -10.1674      1.00000
    201     -10.0808      1.00000
    202     -10.0596      1.00000
    203     -10.0237      1.00000
    204     -10.0035      1.00000
    205     -10.0018      1.00000
    206      -9.9690      1.00000
    207      -9.9344      1.00000
    208      -9.9236      1.00000
    209      -9.9159      1.00000
    210      -9.8968      1.00000
    211      -9.8909      1.00000
    212      -9.8817      1.00000
    213      -9.8678      1.00000
    214      -9.8672      1.00000
    215      -9.8603      1.00000
    216      -9.8356      1.00000
    217      -9.8114      1.00000
    218      -9.7770      1.00000
    219      -9.7646      1.00000
    220      -9.7616      1.00000
    221      -9.7575      1.00000
    222      -9.7336      1.00000
    223      -9.7251      1.00000
    224      -9.7059      1.00000
    225      -9.6818      1.00000
    226      -9.6595      1.00000
    227      -9.5935      1.00000
    228      -9.5660      1.00000
    229      -9.4638      1.00000
    230      -9.3486      1.00000
    231      -9.3334      1.00000
    232      -9.3260      1.00000
    233      -9.3193      1.00000
    234      -9.2662      1.00000
    235      -9.2429      1.00000
    236      -9.2263      1.00000
    237      -9.1903      1.00000
    238      -9.1787      1.00000
    239      -9.1601      1.00000
    240      -9.0061      1.00000
    241      -8.7260      1.00000
    242      -8.6488      1.00000
    243      -8.6024      1.00000
    244      -8.5658      1.00000
    245      -8.5598      1.00000
    246      -8.5488      1.00000
    247      -8.4931      1.00000
    248      -8.4508      1.00000
    249      -8.4146      1.00000
    250      -8.3293      1.00000
    251      -8.2373      1.00000
    252      -8.1859      1.00000
    253      -8.1237      1.00000
    254      -8.0763      1.00000
    255      -8.0492      1.00000
    256      -8.0333      1.00000
    257      -8.0041      1.00000
    258      -7.9815      1.00000
    259      -7.9621      1.00000
    260      -7.9548      1.00000
    261      -7.9369      1.00000
    262      -7.9066      1.00000
    263      -7.8932      1.00000
    264      -7.8777      1.00000
    265      -7.8567      1.00000
    266      -7.8179      1.00000
    267      -7.7753      1.00000
    268      -7.7690      1.00000
    269      -7.7491      1.00000
    270      -7.7147      1.00000
    271      -7.6876      1.00000
    272      -7.6306      1.00000
    273      -7.6127      1.00000
    274      -7.6014      1.00000
    275      -7.5845      1.00000
    276      -7.5699      1.00000
    277      -7.4923      1.00000
    278      -7.4334      1.00000
    279      -7.4176      1.00000
    280      -7.3234      1.00000
    281      -7.3072      1.00000
    282      -7.2863      1.00000
    283      -7.2828      1.00000
    284      -7.2213      1.00000
    285      -7.1874      1.00000
    286      -7.1724      1.00000
    287      -7.1370      1.00000
    288      -7.1246      1.00000
    289      -7.1103      1.00000
    290      -7.0886      1.00000
    291      -6.9909      1.00000
    292      -6.9817      1.00000
    293      -6.9718      1.00000
    294      -6.9380      1.00000
    295      -6.9273      1.00000
    296      -6.8914      1.00000
    297      -6.8805      1.00000
    298      -6.8588      1.00000
    299      -6.8376      1.00000
    300      -6.8105      1.00000
    301      -6.8038      1.00000
    302      -6.7764      1.00000
    303      -6.7467      1.00000
    304      -6.7430      1.00000
    305      -6.7292      1.00000
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    540       3.2794      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1995      1.00000
      2     -28.1958      1.00000
      3     -28.1911      1.00000
      4     -28.1883      1.00000
      5     -28.1794      1.00000
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     10     -26.6799      1.00000
     11     -26.6310      1.00000
     12     -26.5871      1.00000
     13     -26.5815      1.00000
     14     -26.5685      1.00000
     15     -26.5657      1.00000
     16     -26.5343      1.00000
     17     -26.5245      1.00000
     18     -26.5237      1.00000
     19     -26.5128      1.00000
     20     -26.4742      1.00000
     21     -26.4509      1.00000
     22     -26.3394      1.00000
     23     -26.2587      1.00000
     24     -26.2560      1.00000
     25     -26.2530      1.00000
     26     -26.2224      1.00000
     27     -26.2218      1.00000
     28     -26.1977      1.00000
     29     -26.1853      1.00000
     30     -26.1675      1.00000
     31     -26.1577      1.00000
     32     -26.0975      1.00000
     33     -26.0898      1.00000
     34     -21.7038      1.00000
     35     -21.6250      1.00000
     36     -21.5955      1.00000
     37     -21.5912      1.00000
     38     -21.5889      1.00000
     39     -21.5335      1.00000
     40     -21.5166      1.00000
     41     -21.5155      1.00000
     42     -21.5140      1.00000
     43     -21.5104      1.00000
     44     -21.4345      1.00000
     45     -21.4216      1.00000
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     47     -21.2762      1.00000
     48     -21.2680      1.00000
     49     -21.2679      1.00000
     50     -21.2406      1.00000
     51     -21.2214      1.00000
     52     -21.2061      1.00000
     53     -21.1956      1.00000
     54     -21.1766      1.00000
     55     -21.1752      1.00000
     56     -21.1019      1.00000
     57     -21.0985      1.00000
     58     -20.4024      1.00000
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     60     -20.3398      1.00000
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     63     -20.2156      1.00000
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     67     -19.9289      1.00000
     68     -19.8971      1.00000
     69     -19.8753      1.00000
     70     -19.8344      1.00000
     71     -19.7688      1.00000
     72     -19.7589      1.00000
     73     -19.7542      1.00000
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     77     -19.5538      1.00000
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     80     -19.4758      1.00000
     81     -19.4137      1.00000
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     84     -19.0883      1.00000
     85     -18.9924      1.00000
     86     -18.9496      1.00000
     87     -18.9356      1.00000
     88     -18.8821      1.00000
     89     -18.8201      1.00000
     90     -18.7935      1.00000
     91     -18.7676      1.00000
     92     -18.6081      1.00000
     93     -17.1371      1.00000
     94     -17.1221      1.00000
     95     -17.1080      1.00000
     96     -17.0908      1.00000
     97     -17.0825      1.00000
     98     -17.0212      1.00000
     99     -17.0119      1.00000
    100     -17.0085      1.00000
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    113     -14.6946      1.00000
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    170     -12.3495      1.00000
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    173     -11.7757      1.00000
    174     -11.6223      1.00000
    175     -11.5953      1.00000
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    177     -11.4494      1.00000
    178     -11.4278      1.00000
    179     -11.4143      1.00000
    180     -11.2538      1.00000
    181     -10.7619      1.00000
    182     -10.7360      1.00000
    183     -10.5917      1.00000
    184     -10.5843      1.00000
    185     -10.5608      1.00000
    186     -10.5424      1.00000
    187     -10.5215      1.00000
    188     -10.5063      1.00000
    189     -10.4940      1.00000
    190     -10.4320      1.00000
    191     -10.4149      1.00000
    192     -10.4039      1.00000
    193     -10.3982      1.00000
    194     -10.3823      1.00000
    195     -10.3667      1.00000
    196     -10.3003      1.00000
    197     -10.2672      1.00000
    198     -10.2432      1.00000
    199     -10.2087      1.00000
    200     -10.1658      1.00000
    201     -10.0804      1.00000
    202     -10.0602      1.00000
    203     -10.0174      1.00000
    204     -10.0004      1.00000
    205      -9.9950      1.00000
    206      -9.9661      1.00000
    207      -9.9351      1.00000
    208      -9.9236      1.00000
    209      -9.9159      1.00000
    210      -9.8963      1.00000
    211      -9.8897      1.00000
    212      -9.8810      1.00000
    213      -9.8676      1.00000
    214      -9.8673      1.00000
    215      -9.8602      1.00000
    216      -9.8335      1.00000
    217      -9.8098      1.00000
    218      -9.7762      1.00000
    219      -9.7657      1.00000
    220      -9.7598      1.00000
    221      -9.7564      1.00000
    222      -9.7340      1.00000
    223      -9.7250      1.00000
    224      -9.7063      1.00000
    225      -9.6817      1.00000
    226      -9.6572      1.00000
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    240      -9.0032      1.00000
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    255      -8.0473      1.00000
    256      -8.0327      1.00000
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    259      -7.9603      1.00000
    260      -7.9547      1.00000
    261      -7.9356      1.00000
    262      -7.9021      1.00000
    263      -7.8898      1.00000
    264      -7.8696      1.00000
    265      -7.8530      1.00000
    266      -7.8144      1.00000
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    268      -7.7690      1.00000
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    300      -6.8098      1.00000
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    352      -5.8467      1.00000
    353      -5.8086      1.00000
    354      -5.7852      1.00000
    355      -5.7782      1.00000
    356      -5.7684      1.00000
    357      -5.7458      1.00000
    358      -5.7015      1.00000
    359      -5.6545      1.00000
    360      -5.6511      1.00000
    361      -5.6280      1.00000
    362      -5.5901      1.00000
    363      -5.5349      1.00000
    364      -5.5247      1.00000
    365      -5.5078      1.00000
    366      -5.5035      1.00000
    367      -5.4391      1.00000
    368      -5.4051      1.00000
    369      -5.3676      1.00000
    370      -5.3564      1.00000
    371      -5.3549      1.00000
    372      -5.3403      1.00000
    373      -5.3348      1.00000
    374      -5.3175      1.00000
    375      -5.3006      1.00000
    376      -5.2818      1.00000
    377      -5.2479      1.00000
    378      -5.2343      1.00000
    379      -5.1980      1.00000
    380      -5.1889      1.00000
    381      -5.1723      1.00000
    382      -5.1599      1.00000
    383      -5.1278      1.00000
    384      -5.1156      1.00000
    385      -5.0904      1.00000
    386      -5.0810      1.00000
    387      -5.0748      1.00000
    388      -5.0686      1.00000
    389      -5.0551      1.00000
    390      -5.0144      1.00000
    391      -5.0080      1.00000
    392      -5.0000      1.00000
    393      -4.9870      1.00000
    394      -4.9586      1.00000
    395      -4.9459      1.00000
    396      -4.9452      1.00000
    397      -4.9294      1.00000
    398      -4.9060      1.00000
    399      -4.8692      1.00000
    400      -4.8545      1.00000
    401      -4.8436      1.00000
    402      -4.8308      1.00000
    403      -4.8250      1.00000
    404      -4.8109      1.00000
    405      -4.7809      1.00000
    406      -4.7644      1.00000
    407      -4.7588      1.00000
    408      -4.7441      1.00000
    409      -4.7195      1.00000
    410      -4.6109      1.00000
    411      -4.6082      1.00000
    412      -4.5738      1.00000
    413      -4.5477      1.00000
    414      -4.1939      1.00000
    415      -4.1233      1.00000
    416      -4.1100      1.00000
    417      -4.0625      1.00000
    418      -4.0483      1.00000
    419      -3.9769      1.00000
    420      -3.9448      1.00000
    421      -3.9271      1.00000
    422      -3.9167      1.00000
    423      -3.9107      1.00000
    424      -3.8908      1.00000
    425      -3.8545      1.00000
    426      -3.7837      1.00000
    427      -3.7786      1.00000
    428      -3.7158      1.00000
    429      -3.6335      1.00000
    430      -3.5124      1.00000
    431      -3.4949      1.00000
    432      -3.4001      1.00000
    433      -2.3339      0.00000
    434      -0.8938      0.00000
    435      -0.6237      0.00000
    436      -0.6064      0.00000
    437      -0.5215      0.00000
    438      -0.4232      0.00000
    439      -0.4173      0.00000
    440      -0.3728      0.00000
    441      -0.3632      0.00000
    442      -0.3573      0.00000
    443      -0.3407      0.00000
    444      -0.2314      0.00000
    445      -0.2183      0.00000
    446      -0.2112      0.00000
    447      -0.2106      0.00000
    448      -0.2014      0.00000
    449      -0.1782      0.00000
    450      -0.1309      0.00000
    451      -0.1260      0.00000
    452      -0.0713      0.00000
    453      -0.0611      0.00000
    454      -0.0328      0.00000
    455      -0.0041      0.00000
    456       0.0071      0.00000
    457       0.0107      0.00000
    458       0.0229      0.00000
    459       0.0357      0.00000
    460       0.0677      0.00000
    461       0.0883      0.00000
    462       0.1730      0.00000
    463       0.1818      0.00000
    464       0.2095      0.00000
    465       0.2381      0.00000
    466       0.2978      0.00000
    467       0.3278      0.00000
    468       0.3443      0.00000
    469       0.4748      0.00000
    470       0.4781      0.00000
    471       0.4994      0.00000
    472       0.5378      0.00000
    473       0.5693      0.00000
    474       0.5882      0.00000
    475       0.7201      0.00000
    476       0.7696      0.00000
    477       0.7896      0.00000
    478       0.8883      0.00000
    479       1.0349      0.00000
    480       1.0549      0.00000
    481       1.0769      0.00000
    482       1.2027      0.00000
    483       1.2200      0.00000
    484       1.2336      0.00000
    485       1.2459      0.00000
    486       1.3442      0.00000
    487       1.3532      0.00000
    488       1.4296      0.00000
    489       1.4456      0.00000
    490       1.4515      0.00000
    491       1.4661      0.00000
    492       1.4817      0.00000
    493       1.4939      0.00000
    494       1.5479      0.00000
    495       1.6202      0.00000
    496       1.6786      0.00000
    497       1.8808      0.00000
    498       1.9429      0.00000
    499       1.9476      0.00000
    500       1.9797      0.00000
    501       2.1256      0.00000
    502       2.1719      0.00000
    503       2.2924      0.00000
    504       2.2982      0.00000
    505       2.3487      0.00000
    506       2.3941      0.00000
    507       2.4238      0.00000
    508       2.4279      0.00000
    509       2.4398      0.00000
    510       2.4603      0.00000
    511       2.4701      0.00000
    512       2.4942      0.00000
    513       2.5414      0.00000
    514       2.5683      0.00000
    515       2.6411      0.00000
    516       2.7000      0.00000
    517       2.7281      0.00000
    518       2.7638      0.00000
    519       2.8431      0.00000
    520       2.8741      0.00000
    521       2.8973      0.00000
    522       2.9324      0.00000
    523       2.9867      0.00000
    524       3.0021      0.00000
    525       3.0213      0.00000
    526       3.0473      0.00000
    527       3.0636      0.00000
    528       3.0742      0.00000
    529       3.0775      0.00000
    530       3.0952      0.00000
    531       3.1065      0.00000
    532       3.1238      0.00000
    533       3.1401      0.00000
    534       3.1541      0.00000
    535       3.1656      0.00000
    536       3.1835      0.00000
    537       3.1999      0.00000
    538       3.2306      0.00000
    539       3.2422      0.00000
    540       3.2802      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   0.000  -0.002   5.081  -0.000   0.001   0.005   0.016
  0.000 -30.533   0.000  -0.000   5.082  -0.000  -0.020  -0.064
 -0.002   0.000 -30.534   0.001  -0.000   5.082   0.003   0.010
  5.081  -0.000   0.001   5.666   0.000  -0.000  -0.000   0.000
 -0.000   5.082  -0.000   0.000   5.667   0.000   0.002   0.000
  0.001  -0.000   5.082  -0.000   0.000   5.666  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.016  -0.064   0.010   0.000   0.000   0.000   7.112  35.172
 pseudopotential strength for first ion, spin component:           2
-30.531   0.000  -0.002   5.081  -0.000   0.001   0.005   0.016
  0.000 -30.533   0.000  -0.000   5.082  -0.000  -0.020  -0.064
 -0.002   0.000 -30.534   0.001  -0.000   5.082   0.003   0.010
  5.081  -0.000   0.001   5.666   0.000  -0.000  -0.000   0.000
 -0.000   5.082  -0.000   0.000   5.667   0.000   0.002   0.000
  0.001  -0.000   5.082  -0.000   0.000   5.666  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.016  -0.064   0.010   0.000   0.000   0.000   7.112  35.172
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.000  -0.016   0.006
  0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.065  -0.022
  0.000  -0.000   2.000   0.000  -0.000  -0.005  -0.011   0.004
 -0.005  -0.000   0.000   0.008  -0.000   0.000  -0.008   0.000
 -0.000  -0.005  -0.000  -0.000   0.013  -0.000   0.046  -0.000
  0.000  -0.000  -0.005   0.000  -0.000   0.007  -0.006   0.000
 -0.016   0.065  -0.011  -0.008   0.046  -0.006   0.221  -0.001
  0.006  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.964   0.000   5.990
  3        0.024   5.963   0.000   5.987
  4        0.142   0.146   0.052   0.340
  5        0.142   0.147   0.052   0.342
  6        0.147   0.156   0.057   0.360
  7        0.141   0.145   0.051   0.338
  8        0.142   0.147   0.052   0.341
  9        0.137   0.138   0.048   0.322
 10        0.149   0.159   0.058   0.365
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.143   0.152   0.055   0.351
 14        0.143   0.151   0.055   0.348
 15        0.396   0.529   7.322   8.247
 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        0.638   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   0.686
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.686
 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        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.642
 41        0.869   1.771   0.000   2.640
 42        0.869   1.771   0.000   2.640
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.641
 45        0.869   1.771   0.000   2.639
 46        0.869   1.772   0.000   2.641
 47        0.870   1.771   0.000   2.641
 48        0.867   1.765   0.000   2.632
 49        0.871   1.776   0.000   2.648
 50        0.872   1.778   0.000   2.650
 51        0.868   1.766   0.000   2.634
 52        0.872   1.776   0.000   2.648
 53        0.867   1.766   0.000   2.633
 54        0.868   1.767   0.000   2.634
 55        0.872   1.776   0.000   2.648
 56        0.869   1.772   0.000   2.642
 57        0.869   1.770   0.000   2.639
 58        0.869   1.772   0.000   2.641
 59        0.869   1.770   0.000   2.639
 60        0.869   1.769   0.000   2.638
 61        0.869   1.773   0.000   2.642
 62        0.869   1.770   0.000   2.639
 63        0.870   1.771   0.000   2.641
 64        0.874   1.761   0.000   2.635
 65        0.875   1.780   0.000   2.655
 66        0.876   1.777   0.000   2.653
 67        0.873   1.767   0.000   2.639
 68        0.872   1.768   0.000   2.640
 69        0.876   1.773   0.000   2.649
 70        0.875   1.778   0.000   2.653
 71        0.873   1.764   0.000   2.637
 72        0.872   1.760   0.000   2.631
 73        0.875   1.779   0.000   2.655
 74        0.876   1.775   0.000   2.652
 75        0.871   1.766   0.000   2.637
 76        0.875   1.779   0.000   2.654
 77        0.872   1.763   0.000   2.634
 78        0.871   1.769   0.000   2.639
 79        0.876   1.774   0.000   2.650
 80        0.875   1.766   0.000   2.642
 81        0.874   1.776   0.000   2.650
 82        0.874   1.773   0.000   2.647
 83        0.874   1.771   0.000   2.645
 84        0.874   1.773   0.000   2.647
 85        0.875   1.770   0.000   2.645
 86        0.874   1.773   0.000   2.647
 87        0.875   1.769   0.000   2.643
 88        0.860   1.784   0.000   2.644
 89        0.864   1.791   0.000   2.655
 90        0.864   1.792   0.000   2.656
 91        0.860   1.781   0.000   2.642
 92        0.861   1.780   0.000   2.640
 93        0.863   1.791   0.000   2.654
 94        0.864   1.791   0.000   2.655
 95        0.860   1.781   0.000   2.641
 96        0.859   1.780   0.000   2.639
 97        0.864   1.790   0.000   2.654
 98        0.864   1.793   0.000   2.657
 99        0.860   1.780   0.000   2.640
100        0.864   1.792   0.000   2.656
101        0.860   1.780   0.000   2.640
102        0.861   1.779   0.000   2.640
103        0.863   1.794   0.000   2.657
104        0.861   1.788   0.000   2.650
105        0.863   1.785   0.000   2.648
106        0.862   1.785   0.000   2.647
107        0.862   1.786   0.000   2.647
108        0.862   1.785   0.000   2.647
109        0.862   1.787   0.000   2.648
110        0.862   1.785   0.000   2.647
111        0.861   1.786   0.000   2.647
112        1.267   2.573   0.000   3.839
113        1.263   2.584   0.000   3.847
114        1.266   2.579   0.000   3.845
115        1.263   2.583   0.000   3.845
116        1.263   2.580   0.000   3.843
117        1.265   2.576   0.000   3.841
118        1.263   2.585   0.000   3.848
119        1.267   2.573   0.000   3.840
120        1.253   2.578   0.000   3.831
121        1.264   2.588   0.000   3.852
122        1.267   2.582   0.000   3.849
123        1.249   2.580   0.000   3.829
124        1.264   2.589   0.000   3.853
125        1.253   2.577   0.000   3.830
126        1.250   2.579   0.000   3.828
127        1.267   2.582   0.000   3.849
128        1.267   2.574   0.000   3.840
129        1.263   2.582   0.000   3.846
130        1.266   2.577   0.000   3.843
131        1.262   2.585   0.000   3.847
132        1.263   2.582   0.000   3.845
133        1.266   2.574   0.000   3.839
134        1.262   2.583   0.000   3.846
135        1.267   2.575   0.000   3.843
136        1.262   2.579   0.000   3.841
137        1.267   2.586   0.000   3.853
138        1.265   2.590   0.000   3.855
139        1.265   2.568   0.000   3.833
140        1.268   2.585   0.000   3.853
141        1.262   2.577   0.000   3.839
142        1.265   2.567   0.000   3.832
143        1.264   2.590   0.000   3.855
144        1.265   2.575   0.000   3.840
145        1.263   2.583   0.000   3.847
146        1.267   2.577   0.000   3.844
147        1.263   2.584   0.000   3.847
148        1.264   2.583   0.000   3.847
149        1.266   2.577   0.000   3.843
150        1.263   2.585   0.000   3.848
151        1.266   2.578   0.000   3.844
152        1.267   2.574   0.000   3.841
153        1.263   2.584   0.000   3.847
154        1.266   2.579   0.000   3.845
155        1.263   2.585   0.000   3.848
156        1.263   2.586   0.000   3.848
157        1.267   2.580   0.000   3.847
158        1.264   2.582   0.000   3.846
159        1.266   2.575   0.000   3.841
160        1.280   2.560   0.000   3.840
161        1.279   2.567   0.000   3.846
162        1.279   2.565   0.000   3.844
163        1.278   2.564   0.000   3.843
164        1.278   2.565   0.000   3.843
165        1.279   2.562   0.000   3.841
166        1.279   2.566   0.000   3.844
167        1.279   2.562   0.000   3.842
168        1.278   2.558   0.000   3.836
169        1.279   2.570   0.000   3.849
170        1.280   2.566   0.000   3.846
171        1.277   2.563   0.000   3.840
172        1.279   2.570   0.000   3.850
173        1.278   2.559   0.000   3.837
174        1.277   2.564   0.000   3.841
175        1.280   2.566   0.000   3.846
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.845
178        1.279   2.565   0.000   3.843
179        1.279   2.565   0.000   3.844
180        1.279   2.566   0.000   3.845
181        1.279   2.562   0.000   3.841
182        1.279   2.565   0.000   3.844
183        1.280   2.563   0.000   3.843
184        1.278   2.563   0.000   3.842
185        1.280   2.569   0.000   3.849
186        1.279   2.570   0.000   3.850
187        1.280   2.558   0.000   3.837
188        1.280   2.568   0.000   3.848
189        1.278   2.563   0.000   3.841
190        1.279   2.559   0.000   3.837
191        1.279   2.570   0.000   3.850
192        1.279   2.562   0.000   3.841
193        1.279   2.567   0.000   3.846
194        1.280   2.565   0.000   3.845
195        1.279   2.566   0.000   3.845
196        1.279   2.567   0.000   3.846
197        1.280   2.562   0.000   3.842
198        1.279   2.566   0.000   3.845
199        1.279   2.566   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.280   2.563   0.000   3.843
203        1.279   2.570   0.000   3.849
204        1.279   2.570   0.000   3.848
205        1.280   2.565   0.000   3.845
206        1.279   2.568   0.000   3.846
207        1.279   2.564   0.000   3.843
208        1.591   3.626   0.000   5.216
209        1.594   3.620   0.000   5.214
210        1.591   3.627   0.000   5.217
------------------------------------------------
tot      206.682 406.918   7.908 621.508
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000  -0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000  -0.000   0.000   0.000
  6        0.000   0.001   0.000   0.002
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000  -0.000  -0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000  -0.000  -0.000  -0.000
 12        0.000  -0.000  -0.000  -0.000
 13        0.000  -0.000  -0.000  -0.000
 14        0.000  -0.000  -0.000  -0.000
 15        0.039   0.005   0.916   0.960
 16        0.000  -0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000  -0.000   0.000  -0.000
 20       -0.000  -0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27       -0.000  -0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30       -0.000  -0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000  -0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39       -0.000   0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59        0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71       -0.000  -0.000   0.000  -0.000
 72       -0.000   0.000   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   0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000   0.000
 78       -0.000   0.000   0.000  -0.000
 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       -0.002  -0.006   0.000  -0.007
121        0.000   0.000   0.000   0.001
122        0.000   0.000   0.000   0.000
123       -0.002  -0.006   0.000  -0.008
124        0.000   0.000   0.000   0.001
125       -0.002  -0.006   0.000  -0.007
126       -0.002  -0.006   0.000  -0.008
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       -0.000  -0.003   0.000  -0.003
153       -0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155       -0.000  -0.003   0.000  -0.003
156       -0.000  -0.003   0.000  -0.003
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.000   0.000   0.000
159       -0.000  -0.003   0.000  -0.003
160       -0.000   0.000   0.000   0.000
161       -0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000   0.000   0.000   0.000
168        0.000  -0.002   0.000  -0.001
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.000  -0.001   0.000  -0.001
172        0.000   0.000   0.000   0.000
173        0.000  -0.002   0.000  -0.002
174        0.000  -0.002   0.000  -0.001
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  -0.002   0.000  -0.003
201        0.000   0.000   0.000   0.000
202       -0.000   0.000   0.000  -0.000
203       -0.000  -0.002   0.000  -0.002
204       -0.000  -0.002   0.000  -0.002
205       -0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207       -0.000  -0.003   0.000  -0.003
208       -0.000  -0.000   0.000  -0.000
209        0.004   0.030   0.000   0.034
210       -0.000   0.000   0.000  -0.000
------------------------------------------------
tot        0.037  -0.013   0.916   0.940
 
    FORLOC:  cpu time    0.2271: real time    0.2272
    FORNL :  cpu time   13.5411: real time   13.5696
    STRESS:  cpu time   17.2155: real time   17.2473
    FORCOR:  cpu time    0.9047: real time    0.9057
    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)  -14.39823

 E6    (eV) :    -9.8250
 E8    (eV) :    -4.5732
 % E8        : 31.76
    FORVDW:  cpu time    1.8239: real time    1.8252

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   532.38405   532.38405   532.38405
  Ewald   18731.52051 16965.77348 15430.26405  -381.32628   321.84683   119.15105
  Hartree 30636.14068 28603.43200 27377.06909  -281.97767   236.02827    89.73939
  E(xc)   -3516.17802 -3514.87448 -3516.45566    -0.42554     0.42656     0.15002
  Local  -60259.33812-56435.20169-53704.13523   655.26480  -551.58660  -207.02419
  n-local -1219.18045 -1227.26912 -1216.83417     0.77803    -1.64232    -0.72634
  augment   283.20767   290.78223   283.11603    -0.02824     0.05743     0.01609
  Kinetic 14818.12575 14791.74004 14821.31082     7.78676    -5.12405    -1.35252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.75206    -6.73663    -6.80923    -0.01365     0.00059    -0.00227
  -------------------------------------------------------------------------------------
  Total      -0.06998     0.02988    -0.09025     0.05822     0.00672    -0.04876
  in kB      -0.01674     0.00715    -0.02159     0.01393     0.00161    -0.01167
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6696.66
      direct lattice vectors                 reciprocal lattice vectors
    18.741199902  0.001211315  0.004707290     0.053358380 -0.000003360 -0.000013418
     0.001202321 19.078973105  0.003817088    -0.000003385  0.052413725 -0.000010680
     0.004710060  0.003816462 18.728627291    -0.000013411 -0.000010682  0.053394202

  length of vectors
    18.741200532 19.078973525 18.728628272     0.053358382  0.052413726  0.053394204


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.183E+02 -.165E+02 0.310E+03   0.175E+02 0.153E+02 -.305E+03   0.800E+00 0.120E+01 -.489E+01
   0.367E+03 -.463E+02 -.251E+01   -.362E+03 0.465E+02 0.181E+01   -.503E+01 -.151E+00 0.694E+00
   -.204E+02 0.311E+03 -.155E+02   0.193E+02 -.306E+03 0.147E+02   0.107E+01 -.492E+01 0.774E+00
   0.112E+03 0.505E-01 -.155E+02   -.111E+03 -.150E+00 0.160E+02   -.154E+01 0.115E+00 -.580E+00
   -.109E+03 0.173E+01 -.135E+02   0.108E+03 -.175E+01 0.138E+02   0.147E+01 0.185E-01 -.286E+00
   -.148E+02 -.124E+03 -.113E+01   0.152E+02 0.123E+03 0.109E+01   -.433E+00 0.174E+01 0.485E-01
   -.133E+01 -.163E+02 0.116E+03   0.129E+01 0.167E+02 -.114E+03   0.465E-01 -.537E+00 -.157E+01
   -.286E+00 -.139E+02 -.114E+03   0.309E+00 0.141E+02 0.112E+03   -.257E-01 -.210E+00 0.148E+01
   -.169E+01 0.116E+03 -.155E+02   0.164E+01 -.114E+03 0.161E+02   0.684E-01 -.163E+01 -.695E+00
   -.216E+00 -.107E+03 -.138E+02   0.232E+00 0.106E+03 0.140E+02   -.170E-01 0.152E+01 -.212E+00
   0.113E+03 -.113E+02 -.239E+01   -.112E+03 0.119E+02 0.231E+01   -.161E+01 -.682E+00 0.996E-01
   -.110E+03 -.949E+01 -.123E+01   0.109E+03 0.978E+01 0.123E+01   0.155E+01 -.345E+00 0.172E-02
   -.141E+02 -.133E+02 -.130E+03   0.144E+02 0.133E+02 0.129E+03   -.378E+00 -.729E-01 0.194E+01
   -.151E+02 -.133E+02 0.132E+03   0.156E+02 0.134E+02 -.130E+03   -.562E+00 -.324E-01 -.200E+01
   -.623E+02 0.478E+03 -.311E+01   0.632E+02 -.478E+03 0.308E+01   -.896E+00 0.220E+00 0.399E-01
   -.417E+02 0.489E+02 -.470E+02   0.465E+02 -.513E+02 0.495E+02   -.486E+01 0.242E+01 -.247E+01
   0.421E+02 -.469E+02 0.504E+02   -.470E+02 0.493E+02 -.529E+02   0.488E+01 -.235E+01 0.249E+01
   0.416E+02 -.482E+02 -.487E+02   -.465E+02 0.506E+02 0.512E+02   0.489E+01 -.236E+01 -.246E+01
   -.428E+02 0.465E+02 0.482E+02   0.477E+02 -.489E+02 -.507E+02   -.485E+01 0.241E+01 0.251E+01
   0.435E+02 0.468E+02 0.486E+02   -.483E+02 -.492E+02 -.511E+02   0.485E+01 0.241E+01 0.252E+01
   -.423E+02 -.463E+02 -.467E+02   0.473E+02 0.486E+02 0.491E+02   -.497E+01 -.227E+01 -.238E+01
   -.426E+02 -.451E+02 0.490E+02   0.475E+02 0.474E+02 -.515E+02   -.493E+01 -.229E+01 0.242E+01
   0.419E+02 0.494E+02 -.479E+02   -.467E+02 -.518E+02 0.504E+02   0.485E+01 0.243E+01 -.250E+01
   -.414E+02 -.425E+02 0.506E+02   0.438E+02 0.474E+02 -.528E+02   -.235E+01 -.497E+01 0.225E+01
   0.485E+02 0.407E+02 -.468E+02   -.510E+02 -.456E+02 0.492E+02   0.248E+01 0.490E+01 -.237E+01
   -.469E+02 0.403E+02 -.485E+02   0.494E+02 -.453E+02 0.508E+02   -.244E+01 0.493E+01 -.236E+01
   0.415E+02 -.439E+02 0.480E+02   -.439E+02 0.488E+02 -.503E+02   0.241E+01 -.495E+01 0.227E+01
   0.464E+02 0.422E+02 0.477E+02   -.489E+02 -.471E+02 -.501E+02   0.249E+01 0.489E+01 0.241E+01
   -.424E+02 -.424E+02 -.482E+02   0.447E+02 0.474E+02 0.504E+02   -.232E+01 -.502E+01 -.219E+01
   0.436E+02 -.431E+02 -.463E+02   -.460E+02 0.481E+02 0.486E+02   0.239E+01 -.497E+01 -.223E+01
   -.458E+02 0.409E+02 0.502E+02   0.483E+02 -.458E+02 -.526E+02   -.244E+01 0.491E+01 0.240E+01
   0.475E+02 -.461E+02 -.413E+02   -.499E+02 0.485E+02 0.462E+02   0.237E+01 -.239E+01 -.492E+01
   -.427E+02 0.531E+02 0.384E+02   0.451E+02 -.557E+02 -.432E+02   -.242E+01 0.259E+01 0.480E+01
   -.474E+02 -.495E+02 0.401E+02   0.498E+02 0.520E+02 -.449E+02   -.239E+01 -.247E+01 0.487E+01
   0.408E+02 0.488E+02 -.404E+02   -.431E+02 -.513E+02 0.453E+02   0.230E+01 0.244E+01 -.492E+01
   0.423E+02 0.504E+02 0.401E+02   -.447E+02 -.529E+02 -.450E+02   0.241E+01 0.252E+01 0.484E+01
   -.459E+02 -.478E+02 -.408E+02   0.481E+02 0.502E+02 0.458E+02   -.229E+01 -.236E+01 -.497E+01
   -.412E+02 0.517E+02 -.389E+02   0.436E+02 -.542E+02 0.438E+02   -.232E+01 0.250E+01 -.488E+01
   0.487E+02 -.480E+02 0.406E+02   -.512E+02 0.504E+02 -.455E+02   0.245E+01 -.248E+01 0.484E+01
   -.390E+02 0.121E+03 -.114E+03   0.410E+02 -.122E+03 0.115E+03   -.195E+01 0.111E+01 -.945E+00
   0.400E+02 -.118E+03 0.129E+03   -.420E+02 0.119E+03 -.130E+03   0.202E+01 -.911E+00 0.110E+01
   0.383E+02 -.122E+03 -.121E+03   -.403E+02 0.123E+03 0.122E+03   0.200E+01 -.101E+01 -.102E+01
   -.436E+02 0.114E+03 0.120E+03   0.456E+02 -.115E+03 -.121E+03   -.198E+01 0.975E+00 0.103E+01
   0.462E+02 0.116E+03 0.124E+03   -.483E+02 -.117E+03 -.125E+03   0.205E+01 0.997E+00 0.107E+01
   -.363E+02 -.117E+03 -.116E+03   0.384E+02 0.118E+03 0.117E+03   -.202E+01 -.945E+00 -.965E+00
   -.393E+02 -.111E+03 0.124E+03   0.413E+02 0.112E+03 -.125E+03   -.199E+01 -.859E+00 0.107E+01
   0.411E+02 0.124E+03 -.119E+03   -.431E+02 -.125E+03 0.120E+03   0.200E+01 0.109E+01 -.990E+00
   -.963E+02 -.362E+02 0.130E+03   0.972E+02 0.381E+02 -.131E+03   -.851E+00 -.196E+01 0.996E+00
   0.120E+03 0.322E+02 -.115E+03   -.121E+03 -.342E+02 0.116E+03   0.113E+01 0.204E+01 -.945E+00
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   0.377E+03 -.483E+02 -.621E+02   -.408E+03 0.589E+02 0.818E+02   0.314E+02 -.107E+02 -.197E+02
   -.386E+03 0.585E+02 0.592E+02   0.416E+03 -.709E+02 -.795E+02   -.303E+02 0.124E+02 0.203E+02
   0.130E+03 -.833E+02 -.389E+03   -.146E+03 0.105E+03 0.417E+03   0.152E+02 -.222E+02 -.272E+02
   -.710E+02 0.650E+02 0.396E+03   0.828E+02 -.845E+02 -.427E+03   -.119E+02 0.195E+02 0.312E+02
   0.682E+02 0.480E+02 0.421E+03   -.799E+02 -.673E+02 -.452E+03   0.118E+02 0.193E+02 0.315E+02
   -.894E+02 -.688E+02 -.416E+03   0.101E+03 0.876E+02 0.448E+03   -.117E+02 -.189E+02 -.313E+02
   -.973E+02 -.730E+02 0.419E+03   0.109E+03 0.918E+02 -.450E+03   -.118E+02 -.188E+02 0.313E+02
   0.517E+02 0.373E+02 -.426E+03   -.627E+02 -.557E+02 0.458E+03   0.111E+02 0.184E+02 -.323E+02
   -.701E+02 0.653E+02 -.387E+03   0.826E+02 -.854E+02 0.418E+03   -.125E+02 0.201E+02 -.305E+02
   0.135E+03 -.819E+02 0.397E+03   -.151E+03 0.104E+03 -.425E+03   0.153E+02 -.220E+02 0.274E+02
   -.604E+01 0.613E+01 -.136E+03   0.607E+01 -.603E+01 0.137E+03   -.242E-01 -.977E-01 -.958E+00
   -.156E+03 -.133E+03 -.109E+01   0.157E+03 0.133E+03 0.110E+01   -.135E+01 -.191E+00 -.847E-02
   -.668E+01 -.128E+03 -.692E+01   0.672E+01 0.129E+03 0.696E+01   -.366E-01 -.964E+00 -.395E-01
 -----------------------------------------------------------------------------------------------
   0.681E+01 0.530E+01 0.108E+02   -.224E-11 -.222E-11 -.107E-11   -.681E+01 -.530E+01 -.108E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.49399     18.67371      6.85715         0.000415     -0.007861     -0.008983
      6.92167      0.15822     18.64483        -0.010053      0.006122     -0.002756
     18.48019      7.00014     18.48256        -0.017389     -0.002723     -0.007612
     16.15059     19.03581      9.44401        -0.011735     -0.004528     -0.006649
      2.60666     19.03965      9.43875         0.017430     -0.003605     -0.003658
      9.40305      2.64804      0.04453        -0.006336      0.006715     -0.000114
      0.01299      9.61803     16.16693         0.000183     -0.002283     -0.009217
      0.01370      9.60876      2.64300         0.000226      0.001746      0.014497
      0.01068     16.44256      9.45333         0.002763     -0.015597     -0.006315
      0.01433      2.53534      9.42622         0.001896      0.009669     -0.001400
     16.17082      9.55270      0.04541        -0.012313      0.002840      0.000934
      2.58917      9.54864      0.04779         0.015050      0.000926      0.004363
      9.39670      0.04119      2.51281        -0.002859      0.001171      0.026784
      9.40212      0.04093     16.28807        -0.009062      0.001400     -0.026970
      9.38258     16.52420      0.03988        -0.005979     -0.008730     -0.000373
     16.66153     13.96767      5.03580        -0.004116     -0.000737     -0.003531
      2.02186      5.15879     13.66356        -0.000794     -0.000610      0.011153
      1.94236      5.07959      5.07633        -0.001426      0.001528     -0.008888
     16.61014     13.91910     13.71620         0.003730      0.000605      0.007079
      2.15713     13.92026     13.71471         0.009996     -0.002451      0.002142
     16.83262      5.06295      5.06384         0.002948      0.002016     -0.007177
     16.73763      5.14992     13.66034         0.001143      0.006253      0.003001
      2.08038     13.99242      5.02917         0.003337      0.002865     -0.006411
      5.15914     17.01534     13.83357        -0.011807     -0.001706      0.007779
     13.71710      2.07813      5.07276        -0.000065     -0.005885     -0.001507
      5.00507      2.04437      5.03620         0.000531     -0.006323      0.005808
     13.58448     16.99398     13.81037         0.009478     -0.006701     -0.000399
     13.63594      2.15591     13.65942         0.002359     -0.008308     -0.002333
      5.06972     17.10374      4.89338        -0.002378      0.000748     -0.000965
     13.63686     17.04827      4.94149        -0.003384     -0.011023      0.004448
      5.08662      2.12875     13.69691        -0.006583      0.001256      0.004598
     13.68946      5.18869     16.72137        -0.001082      0.000449     -0.004734
      5.11943     13.92298      1.97170        -0.005811     -0.001076     -0.000014
      4.99000      5.12465      2.01875        -0.002202      0.001581     -0.002019
     13.62088     13.90617     16.82657        -0.001029     -0.002286     -0.001197
     13.62348     13.91417      1.97475         0.007112     -0.000009      0.005485
      5.01770      5.15104     16.77420        -0.002611      0.002505      0.001295
      5.14894     13.89408     16.82136        -0.007642     -0.000863     -0.002683
     13.72964      5.16060      2.06150        -0.002229      0.004199     -0.003040
     15.77461     14.40747      4.58126         0.005962      0.000562     -0.000567
      2.91389      4.72686     14.11615        -0.006161      0.010968      0.009486
      2.83664      4.64882      4.62717        -0.002796     -0.001504      0.000647
     15.72671     14.36003     14.17591        -0.005696      0.009540      0.006895
      3.04012     14.36131     14.17604        -0.002162     -0.005493      0.002102
     15.92195      4.64954      4.63194        -0.010161     -0.004151     -0.004344
     15.83508      4.72843     14.10106         0.001587     -0.000556     -0.004725
      2.96436     14.43405      4.57029         0.000637      0.002998      0.000335
      4.72469     16.10471     14.24551         0.009446      0.002787      0.012357
     14.16805      2.96925      4.63883         0.012441      0.010922     -0.005109
      4.56155      2.94150      4.60742         0.000623     -0.004333     -0.013034
     14.02560     16.08899     14.22734        -0.004723     -0.006286      0.005475
     14.08897      3.04325     14.09861        -0.000589      0.014967      0.003583
      4.64475     16.18368      4.49312         0.007062      0.001543     -0.008229
     14.07258     16.13802      4.53028        -0.007001      0.011374     -0.006838
      4.63998      3.02137     14.13269        -0.001156      0.006695      0.009902
     14.11974      4.74950     15.82223         0.001468      0.006570     -0.007307
      4.67637     14.39316      2.84926        -0.001490      0.014232     -0.009921
      4.55204      4.67361      2.90829        -0.003728      0.001004     -0.000153
     14.04351     14.35191     15.92671         0.005495      0.001032     -0.001414
     14.06425     14.37548      2.85837        -0.009984     -0.003742     -0.005113
      4.59946      4.72147     15.86487        -0.006208      0.000355     -0.001409
      4.72263     14.34737     15.92674        -0.000349      0.001592      0.003222
     14.17540      4.70503      2.94473         0.008110     -0.008718     -0.000576
     15.83778     16.18857      6.29596        -0.001620     -0.013865      0.005090
      2.91636      2.95279     12.37874        -0.011033     -0.021676     -0.004246
      2.81827      2.84713      6.33849        -0.003199     -0.004542     -0.001785
     15.77521     16.12427     12.44377         0.011407      0.008224     -0.000592
      2.98930     16.12475     12.44314        -0.010355      0.012811     -0.001327
     15.95289      2.84020      6.33155        -0.001501     -0.006457     -0.003271
     15.83162      2.95601     12.36240         0.004838     -0.015797     -0.006946
      2.88281     16.23332      6.26630         0.007117      0.010295      0.007998
      6.41703     16.15931     16.07009         0.005159      0.012091      0.007087
     12.39285      2.97800      2.93119         0.004996     -0.006516      0.006918
      6.29215      2.90239      2.86120         0.004512     -0.000049     -0.012855
     12.29892     16.12091     16.01516        -0.001825      0.007555      0.003125
     12.35333      3.00919     15.84574        -0.001831     -0.002785      0.001345
      6.37425     16.20141      2.70326         0.010585      0.002780      0.001165
     12.31426     16.14012      2.77400        -0.004225      0.013487      0.011186
      6.32566      2.94236     15.92451         0.001155     -0.013416     -0.003446
     15.89926      6.46689     15.87103         0.004858      0.019101     -0.001546
      2.94057     12.61940      2.88817        -0.001389     -0.013106     -0.000844
      2.79829      6.42060      2.88674         0.006755      0.010440      0.003713
     15.79900     12.59439     15.90760         0.002377     -0.004299     -0.004253
     15.80595     12.60265      2.89040         0.006286     -0.009159     -0.002276
      2.83034      6.44825     15.90667         0.002363      0.008183      0.003022
      2.98114     12.57699     15.88994        -0.005894     -0.012166      0.008773
     15.96931      6.41272      2.88503         0.007050      0.007515      0.009069
     15.21157     15.57155      5.12163         0.007431     -0.002834      0.011341
      3.50494      3.59041     13.54898        -0.008063     -0.006792     -0.005595
      3.41593      3.49914      5.18034        -0.002804      0.000248      0.001573
     15.15641     15.51614     13.62588         0.003075     -0.002001      0.008286
      3.60317     15.52432     13.63307        -0.005117     -0.006113     -0.010727
     15.33402      3.50682      5.19133         0.016488     -0.005132      0.002701
     15.24026      3.59569     13.53063        -0.002782     -0.009067     -0.006663
      3.51485     15.61048      5.09701        -0.011741      0.004476      0.004481
      5.28079     15.51807     15.39673         0.002430      0.006312      0.009734
     13.58936      3.56894      3.51654        -0.004737      0.000644     -0.010545
      5.12548      3.52710      3.47088        -0.005100     -0.006377      0.000383
     13.46784     15.50536     15.37812        -0.008131     -0.000174      0.007397
     13.53081      3.61944     15.24305        -0.005732     -0.012526      0.004694
      5.22310     15.57532      3.36476         0.006638      0.010773     -0.014262
     13.49740     15.53818      3.39694        -0.012322     -0.006413     -0.011089
      5.18141      3.58502     15.29131         0.010717     -0.003252     -0.003389
     15.27199      5.30303     15.24817        -0.003080      0.007230      0.003331
      3.54265     13.82700      3.44888         0.004896     -0.011370      0.000287
      3.40594      5.23478      3.48854         0.002170      0.000186     -0.007173
     15.17406     13.78112     15.32494         0.000603     -0.005758      0.001111
     15.20207     13.81041      3.45138        -0.000964     -0.013939      0.001334
      3.46173      5.29015     15.27641         0.003469      0.001853      0.003381
      3.59778     13.77270     15.31749         0.007237     -0.006143      0.002778
     15.34217      5.24439      3.50291         0.009516      0.009839     -0.000638
     16.23863     17.51299      7.91262         0.005609     -0.010506     -0.000332
      2.55542      1.56503     10.82112        -0.007201      0.012119      0.005902
      2.45737      1.45647      7.89737        -0.002264      0.016084     -0.001461
     16.19116     17.45459     10.84322         0.007833     -0.008592      0.006273
      2.58152     17.44536     10.83270        -0.003887     -0.008914      0.004657
     16.38293      1.40541      7.83744         0.011090      0.011682     -0.006167
     16.17907      1.58849     10.78287         0.002616      0.012691      0.007563
      2.50198     17.54369      7.89608        -0.000961     -0.009951     -0.005534
      8.02259     16.55040     17.40049        -0.001762      0.000673     -0.011122
     10.76194      2.62060      1.63688         0.003180     -0.006704     -0.001003
      7.85936      2.46474      1.50628        -0.002543     -0.013528     -0.002210
     10.71389     16.53414     17.35680         0.001457     -0.003201     -0.011828
     10.75659      2.62242     17.17487         0.003452     -0.011067     -0.001349
      8.00607     16.56532      1.39937        -0.000669      0.000386      0.006776
     10.70872     16.53499      1.45312         0.000514     -0.000502      0.006069
      7.87078      2.49865     17.30323         0.008877     -0.007231     -0.004472
     17.24408      8.06575     16.26695         0.002651      0.004975     -0.000567
      1.60808     11.00408      2.56883        -0.007162     -0.008080     -0.001620
      1.50441      8.06430      2.53519        -0.001245      0.008019     -0.000533
     17.15408     10.99860     16.24635         0.005871     -0.001372      0.004339
     17.14126     10.98530      2.57999         0.005955     -0.003320     -0.003582
      1.46232      8.01213     16.35020        -0.006682      0.004513      0.010361
      1.64168     10.96658     16.21527        -0.003468     -0.007374      0.002333
     17.27359      8.05309      2.54517         0.000692      0.005963      0.003641
     17.12945     16.48246     10.84541         0.000799      0.010984      0.001198
      1.49560      2.39880      7.92604         0.002792     -0.003176      0.002740
      1.58395      2.49888     10.80390        -0.000035     -0.004314      0.004440
     17.21218     16.56895      7.88127         0.002309     -0.000465      0.001359
     17.29026      2.40120      7.91220        -0.001521      0.000629     -0.003568
      1.65251     16.46388     10.82629         0.004282      0.005644     -0.002394
      1.49491     16.64165      7.83101        -0.000795      0.008677      0.000461
     17.16517      2.50793     10.78484         0.000105     -0.007516      0.003083
     16.42221      7.95994      1.49988         0.005369      0.005108     -0.003859
      2.58288     10.94554     17.18280         0.000239     -0.001984      0.002381
      2.44536      8.02229     17.27762         0.004108      0.010200      0.000216
     16.16678     10.92550      1.64743         0.002351     -0.009407     -0.004550
      2.56722     10.96513      1.62034        -0.004718     -0.005710     -0.003272
     16.30927      8.03490     17.24670         0.000245      0.008972      0.000386
     16.20160     10.96465     17.20180         0.004533     -0.008789      0.006335
      2.42598      8.02600      1.55124        -0.000117      0.011636     -0.003198
      7.84585     17.65256      2.19019        -0.004798     -0.011123     -0.004888
     10.76611      1.66101     16.22777         0.015118      0.009987      0.006978
      7.84508      1.52814     16.36232         0.001238      0.014999      0.001246
     10.70921     17.48269      2.42002         0.014614     -0.013772     -0.002295
     10.71772     17.48664     16.39505         0.008340     -0.014315     -0.000716
      7.86975      1.53745      2.48752        -0.004789      0.017247     -0.000655
     10.79049      1.64326      2.56697         0.009299      0.010216     -0.006148
      7.85423     17.63775     16.61048        -0.009566     -0.008210      0.011486
     15.37593     17.29446      6.92979        -0.003981     -0.004555     -0.008537
      3.40185      1.82900     11.80185         0.005961     -0.003675      0.003570
      3.29681      1.71414      6.90480         0.002382     -0.001314      0.002752
     15.33633     17.24940     11.83289         0.003711     -0.001873      0.000120
      3.42500     17.25185     11.83414        -0.001597     -0.000261      0.000595
     15.53499      1.66017      6.84517         0.001806     -0.007331     -0.008049
     15.33232      1.84899     11.76503        -0.002683     -0.000547     -0.002728
      3.37436     17.30916      6.92939         0.003740      0.002389     -0.000214
      7.14072     15.61866     17.09039        -0.001778      0.016034      0.007176
     11.75532      3.46623      1.84605        -0.007608     -0.003421     -0.011807
      6.87566      3.32818      1.72013         0.008764     -0.018053     -0.016273
     11.68768     15.67027     17.14083        -0.005245      0.010622      0.010574
     11.74035      3.47597     16.95467        -0.010651     -0.007144      0.015215
      7.10083     15.64934      1.69321         0.003819      0.013707     -0.016551
     11.69811     15.68532      1.65386        -0.004130      0.003745     -0.012406
      6.92696      3.39150     17.04891        -0.000604     -0.014399      0.017762
     17.00777      7.08954     15.40122         0.002484      0.008496     -0.008268
      1.82245     12.03184      3.37284        -0.006545     -0.003642      0.002318
      1.71544      7.06564      3.38022        -0.007995      0.003580      0.001105
     16.92183     12.01023     15.42643         0.005600     -0.000925     -0.001619
     16.93460     12.02691      3.36742         0.004213     -0.006457      0.005758
      1.68377      7.02801     15.48409        -0.015144      0.005753      0.000956
      1.87148     11.97992     15.39646        -0.005218     -0.006974     -0.009046
     17.01233      7.09607      3.41850         0.007203      0.013659      0.005323
     16.88774     15.64110     11.83812         0.013091      0.006798     -0.006550
      1.69868      3.27829      6.95827        -0.016856     -0.010065      0.013636
      1.78958      3.37758     11.76879        -0.012105     -0.007375     -0.002765
     16.98003     15.73601      6.87216         0.009558      0.008460      0.012776
     17.04398      3.30585      6.98226         0.009861     -0.007710      0.006941
      1.88943     15.62826     11.82550        -0.005257      0.009732     -0.007127
      1.71490     15.81478      6.81107        -0.015005      0.009145      0.005924
     16.96772      3.37299     11.76325         0.015224     -0.005465     -0.007246
     15.59877      6.93232      1.69305        -0.004434      0.002558     -0.008170
      3.42960     11.94400     16.99799         0.008251     -0.002586      0.007392
      3.30753      7.05298     17.02174         0.007079      0.014140      0.014838
     15.32224     11.92863      1.82293        -0.007109     -0.007593     -0.002364
      3.41083     11.96696      1.80139         0.003555      0.003238     -0.005224
     15.46309      7.03923     17.01882        -0.009947      0.003915      0.005403
     15.34480     11.95350     17.00886        -0.007215      0.000251      0.009577
      3.24365      7.00194      1.74892         0.010016      0.010785     -0.008406
      6.82226     17.43760      3.01100        -0.004834      0.006361      0.003687
     11.75884      1.88439     15.38480         0.002667     -0.005928     -0.008647
      6.88053      1.78538     15.49128         0.002589     -0.000184     -0.008312
     11.70914     17.25008      3.25170        -0.007674      0.001509      0.001998
     11.70486     17.24295     15.55109        -0.012683      0.004974     -0.009838
      6.89515      1.78941      3.34469        -0.004855      0.003855      0.011723
     11.80471      1.84832      3.38839         0.000604     -0.010764      0.006552
      6.84624     17.40497     15.77283        -0.008507      0.009631      0.002597
      0.00923     19.00309      9.52251         0.000521      0.005507     -0.001354
      9.59281      0.07841      0.03695         0.005115     -0.001323     -0.001346
      0.01014      9.66364      0.03791        -0.000533      0.002467      0.000154
 -----------------------------------------------------------------------------------
    total drift:                                0.002564      0.001116      0.001238


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1583.32911034 eV

  energy  without entropy=    -1583.32911034  energy(sigma->0) =    -1583.32911034
 


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


    POTLOK:  cpu time    0.9028: real time    0.9037


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


 stress matrix after NEB project (eV)
     -0.06998      0.05822     -0.04876
      0.05822      0.02988      0.00672
     -0.04876      0.00672     -0.09025
  FORCES: max atom, RMS     0.028486    0.012515
  FORCE total and by dimension    0.181356    0.026970
  Stress total and by dimension    0.159866    0.090246
 writing wavefunctions
     LOOP+:  cpu time  123.3185: real time  123.6948
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.964   0.000   5.990
  3        0.024   5.963   0.000   5.987
  4        0.142   0.146   0.052   0.340
  5        0.142   0.147   0.052   0.342
  6        0.147   0.156   0.057   0.360
  7        0.141   0.145   0.051   0.338
  8        0.142   0.147   0.052   0.341
  9        0.137   0.138   0.048   0.322
 10        0.149   0.159   0.058   0.365
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.143   0.152   0.055   0.351
 14        0.143   0.151   0.055   0.348
 15        0.396   0.529   7.322   8.247
 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        0.638   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   0.686
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.686
 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        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.642
 41        0.869   1.771   0.000   2.640
 42        0.869   1.771   0.000   2.640
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.641
 45        0.869   1.771   0.000   2.639
 46        0.869   1.772   0.000   2.641
 47        0.870   1.771   0.000   2.641
 48        0.867   1.765   0.000   2.632
 49        0.871   1.776   0.000   2.648
 50        0.872   1.778   0.000   2.650
 51        0.868   1.766   0.000   2.634
 52        0.872   1.776   0.000   2.648
 53        0.867   1.766   0.000   2.633
 54        0.868   1.767   0.000   2.634
 55        0.872   1.776   0.000   2.648
 56        0.869   1.772   0.000   2.642
 57        0.869   1.770   0.000   2.639
 58        0.869   1.772   0.000   2.641
 59        0.869   1.770   0.000   2.639
 60        0.869   1.769   0.000   2.638
 61        0.869   1.773   0.000   2.642
 62        0.869   1.770   0.000   2.639
 63        0.870   1.771   0.000   2.641
 64        0.874   1.761   0.000   2.635
 65        0.875   1.780   0.000   2.655
 66        0.876   1.777   0.000   2.653
 67        0.873   1.767   0.000   2.639
 68        0.872   1.768   0.000   2.640
 69        0.876   1.773   0.000   2.649
 70        0.875   1.778   0.000   2.653
 71        0.873   1.764   0.000   2.637
 72        0.872   1.760   0.000   2.631
 73        0.875   1.779   0.000   2.655
 74        0.876   1.775   0.000   2.652
 75        0.871   1.766   0.000   2.637
 76        0.875   1.779   0.000   2.654
 77        0.872   1.763   0.000   2.634
 78        0.871   1.769   0.000   2.639
 79        0.876   1.774   0.000   2.650
 80        0.875   1.766   0.000   2.642
 81        0.874   1.776   0.000   2.650
 82        0.874   1.773   0.000   2.647
 83        0.874   1.771   0.000   2.645
 84        0.874   1.773   0.000   2.647
 85        0.875   1.770   0.000   2.645
 86        0.874   1.773   0.000   2.647
 87        0.875   1.769   0.000   2.643
 88        0.860   1.784   0.000   2.644
 89        0.864   1.791   0.000   2.655
 90        0.864   1.792   0.000   2.656
 91        0.860   1.781   0.000   2.642
 92        0.861   1.780   0.000   2.640
 93        0.863   1.791   0.000   2.654
 94        0.864   1.791   0.000   2.655
 95        0.860   1.781   0.000   2.641
 96        0.859   1.780   0.000   2.639
 97        0.864   1.790   0.000   2.654
 98        0.864   1.793   0.000   2.657
 99        0.860   1.780   0.000   2.640
100        0.864   1.792   0.000   2.656
101        0.860   1.780   0.000   2.640
102        0.861   1.779   0.000   2.640
103        0.863   1.794   0.000   2.657
104        0.861   1.788   0.000   2.650
105        0.863   1.785   0.000   2.648
106        0.862   1.785   0.000   2.647
107        0.862   1.786   0.000   2.647
108        0.862   1.785   0.000   2.647
109        0.862   1.787   0.000   2.648
110        0.862   1.785   0.000   2.647
111        0.861   1.786   0.000   2.647
112        1.267   2.573   0.000   3.839
113        1.263   2.584   0.000   3.847
114        1.266   2.579   0.000   3.845
115        1.263   2.583   0.000   3.845
116        1.263   2.580   0.000   3.843
117        1.265   2.576   0.000   3.841
118        1.263   2.585   0.000   3.848
119        1.267   2.573   0.000   3.840
120        1.253   2.578   0.000   3.831
121        1.264   2.588   0.000   3.852
122        1.267   2.582   0.000   3.849
123        1.249   2.580   0.000   3.829
124        1.264   2.589   0.000   3.853
125        1.253   2.577   0.000   3.830
126        1.250   2.579   0.000   3.828
127        1.267   2.582   0.000   3.849
128        1.267   2.574   0.000   3.840
129        1.263   2.582   0.000   3.846
130        1.266   2.577   0.000   3.843
131        1.262   2.585   0.000   3.847
132        1.263   2.582   0.000   3.845
133        1.266   2.574   0.000   3.839
134        1.262   2.583   0.000   3.846
135        1.267   2.575   0.000   3.843
136        1.262   2.579   0.000   3.841
137        1.267   2.586   0.000   3.853
138        1.265   2.590   0.000   3.855
139        1.265   2.568   0.000   3.833
140        1.268   2.585   0.000   3.853
141        1.262   2.577   0.000   3.839
142        1.265   2.567   0.000   3.832
143        1.264   2.590   0.000   3.855
144        1.265   2.575   0.000   3.840
145        1.263   2.583   0.000   3.847
146        1.267   2.577   0.000   3.844
147        1.263   2.584   0.000   3.847
148        1.264   2.583   0.000   3.847
149        1.266   2.577   0.000   3.843
150        1.263   2.585   0.000   3.848
151        1.266   2.578   0.000   3.844
152        1.267   2.574   0.000   3.841
153        1.263   2.584   0.000   3.847
154        1.266   2.579   0.000   3.845
155        1.263   2.585   0.000   3.848
156        1.263   2.586   0.000   3.848
157        1.267   2.580   0.000   3.847
158        1.264   2.582   0.000   3.846
159        1.266   2.575   0.000   3.841
160        1.280   2.560   0.000   3.840
161        1.279   2.567   0.000   3.846
162        1.279   2.565   0.000   3.844
163        1.278   2.564   0.000   3.843
164        1.278   2.565   0.000   3.843
165        1.279   2.562   0.000   3.841
166        1.279   2.566   0.000   3.844
167        1.279   2.562   0.000   3.842
168        1.278   2.558   0.000   3.836
169        1.279   2.570   0.000   3.849
170        1.280   2.566   0.000   3.846
171        1.277   2.563   0.000   3.840
172        1.279   2.570   0.000   3.850
173        1.278   2.559   0.000   3.837
174        1.277   2.564   0.000   3.841
175        1.280   2.566   0.000   3.846
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.845
178        1.279   2.565   0.000   3.843
179        1.279   2.565   0.000   3.844
180        1.279   2.566   0.000   3.845
181        1.279   2.562   0.000   3.841
182        1.279   2.565   0.000   3.844
183        1.280   2.563   0.000   3.843
184        1.278   2.563   0.000   3.842
185        1.280   2.569   0.000   3.849
186        1.279   2.570   0.000   3.850
187        1.280   2.558   0.000   3.837
188        1.280   2.568   0.000   3.848
189        1.278   2.563   0.000   3.841
190        1.279   2.559   0.000   3.837
191        1.279   2.570   0.000   3.850
192        1.279   2.562   0.000   3.841
193        1.279   2.567   0.000   3.846
194        1.280   2.565   0.000   3.845
195        1.279   2.566   0.000   3.845
196        1.279   2.567   0.000   3.846
197        1.280   2.562   0.000   3.842
198        1.279   2.566   0.000   3.845
199        1.279   2.566   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.280   2.563   0.000   3.843
203        1.279   2.570   0.000   3.849
204        1.279   2.570   0.000   3.848
205        1.280   2.565   0.000   3.845
206        1.279   2.568   0.000   3.846
207        1.279   2.564   0.000   3.843
208        1.591   3.626   0.000   5.216
209        1.594   3.620   0.000   5.214
210        1.591   3.627   0.000   5.217
------------------------------------------------
tot      206.682 406.918   7.908 621.508
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000  -0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000  -0.000   0.000   0.000
  6        0.000   0.001   0.000   0.002
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000  -0.000  -0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000  -0.000  -0.000  -0.000
 12        0.000  -0.000  -0.000  -0.000
 13        0.000  -0.000  -0.000  -0.000
 14        0.000  -0.000  -0.000  -0.000
 15        0.039   0.005   0.916   0.960
 16        0.000  -0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000  -0.000   0.000  -0.000
 20       -0.000  -0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27       -0.000  -0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30       -0.000  -0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000  -0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39       -0.000   0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59        0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71       -0.000  -0.000   0.000  -0.000
 72       -0.000   0.000   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   0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000   0.000
 78       -0.000   0.000   0.000  -0.000
 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       -0.002  -0.006   0.000  -0.007
121        0.000   0.000   0.000   0.001
122        0.000   0.000   0.000   0.000
123       -0.002  -0.006   0.000  -0.008
124        0.000   0.000   0.000   0.001
125       -0.002  -0.006   0.000  -0.007
126       -0.002  -0.006   0.000  -0.008
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       -0.000  -0.003   0.000  -0.003
153       -0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155       -0.000  -0.003   0.000  -0.003
156       -0.000  -0.003   0.000  -0.003
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.000   0.000   0.000
159       -0.000  -0.003   0.000  -0.003
160       -0.000   0.000   0.000   0.000
161       -0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000   0.000   0.000   0.000
168        0.000  -0.002   0.000  -0.001
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.000  -0.001   0.000  -0.001
172        0.000   0.000   0.000   0.000
173        0.000  -0.002   0.000  -0.002
174        0.000  -0.002   0.000  -0.001
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  -0.002   0.000  -0.003
201        0.000   0.000   0.000   0.000
202       -0.000   0.000   0.000  -0.000
203       -0.000  -0.002   0.000  -0.002
204       -0.000  -0.002   0.000  -0.002
205       -0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207       -0.000  -0.003   0.000  -0.003
208       -0.000  -0.000   0.000  -0.000
209        0.004   0.030   0.000   0.034
210       -0.000   0.000   0.000  -0.000
------------------------------------------------
tot        0.037  -0.013   0.916   0.940
 

 total amount of memory used by VASP on root node   182855. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39399. kBytes
   fftplans  :      14051. kBytes
   grid      :      51853. kBytes
   one-center:        326. kBytes
   wavefun   :      47226. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      246.264
                            User time (sec):      242.560
                          System time (sec):        3.704
                         Elapsed time (sec):      249.116
  
                   Maximum memory used (kb):      466400.
                   Average memory used (kb):           0.
  
                          Minor page faults:       113276
                          Major page faults:            8
                 Voluntary context switches:         7228
