 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.31  09:50:44
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     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 Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  2       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  6       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  7       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Cu  H  C  N Cl  O                    
  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: Zn Cu  H  C  N Cl  O                    
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.817  0.551  0.185- 107 2.03 129 2.04 127 2.04 143 2.18
   2  0.182  0.450  0.815- 130 2.03 108 2.03 128 2.04 144 2.18
   3  0.817  0.815  0.449- 125 2.03 113 2.04 115 2.04 145 2.18
   4  0.182  0.185  0.550- 114 2.03 126 2.03 116 2.04 146 2.18
   5  0.750  0.749  0.251- 133 2.20 141 2.20 139 2.22 135 2.23 131 2.24 137 2.24
   6  0.249  0.250  0.750- 136 2.23 132 2.24 138 2.24 134 2.26 142 2.26 140 2.29
   7  0.818  0.816  0.184- 159 1.75 123 2.03 121 2.05 109 2.05
   8  0.189  0.192  0.808- 124 1.94 122 1.95 110 1.95
   9  0.573  0.808  0.192- 117 1.93 111 1.94 119 1.94
  10  0.427  0.191  0.809- 120 1.93 112 1.94 118 1.94
  11  0.689  0.458  0.074-  59 1.09
  12  0.310  0.542  0.926-  60 1.09
  13  0.924  0.923  0.310-  61 1.09
  14  0.073  0.074  0.686-  62 1.09
  15  0.463  0.687  0.075-  63 1.09
  16  0.537  0.313  0.924-  64 1.09
  17  0.925  0.924  0.539-  65 1.09
  18  0.073  0.073  0.457-  66 1.09
  19  0.926  0.688  0.540-  67 1.09
  20  0.075  0.311  0.460-  68 1.09
  21  0.463  0.925  0.313-  69 1.09
  22  0.537  0.076  0.687-  70 1.09
  23  0.463  0.924  0.076-  71 1.09
  24  0.541  0.073  0.927-  72 1.09
  25  0.924  0.690  0.077-  73 1.09
  26  0.073  0.314  0.926-  74 1.09
  27  0.691  0.925  0.075-  75 1.09
  28  0.314  0.073  0.927-  76 1.09
  29  0.689  0.926  0.542-  77 1.09
  30  0.310  0.074  0.458-  78 1.09
  31  0.926  0.460  0.312-  79 1.09
  32  0.075  0.540  0.689-  80 1.09
  33  0.925  0.461  0.076-  81 1.09
  34  0.073  0.543  0.927-  82 1.09
  35  0.647  0.578  0.113- 107 1.36  59 1.41  39 1.42
  36  0.353  0.421  0.886- 108 1.36  60 1.41  40 1.42
  37  0.886  0.885  0.354- 109 1.37  61 1.41  41 1.42
  38  0.112  0.113  0.642- 110 1.36  62 1.41  42 1.42
  39  0.584  0.642  0.114- 111 1.36  63 1.40  35 1.42
  40  0.416  0.357  0.886- 112 1.36  64 1.40  36 1.42
  41  0.886  0.885  0.418- 113 1.37  65 1.41  37 1.42
  42  0.111  0.113  0.578- 114 1.37  66 1.41  38 1.42
  43  0.887  0.645  0.419- 115 1.36  67 1.41  55 1.42
  44  0.113  0.355  0.581- 116 1.37  68 1.41  56 1.42
  45  0.584  0.886  0.358- 117 1.36  69 1.40  53 1.42
  46  0.416  0.114  0.643- 118 1.36  70 1.40  54 1.42
  47  0.584  0.886  0.114- 119 1.36  71 1.41  51 1.42
  48  0.420  0.112  0.888- 120 1.36  72 1.41  52 1.42
  49  0.886  0.646  0.115- 121 1.37  73 1.41  57 1.42
  50  0.112  0.358  0.887- 122 1.36  74 1.41  58 1.42
  51  0.649  0.885  0.115- 123 1.37  75 1.41  47 1.42
  52  0.356  0.112  0.888- 124 1.36  76 1.41  48 1.42
  53  0.647  0.887  0.422- 125 1.36  77 1.41  45 1.42
  54  0.353  0.114  0.579- 126 1.36  78 1.41  46 1.42
  55  0.887  0.581  0.355- 127 1.36  79 1.41  43 1.42
  56  0.113  0.419  0.645- 128 1.37  80 1.41  44 1.42
  57  0.886  0.582  0.115- 129 1.37  81 1.41  49 1.42
  58  0.111  0.422  0.887- 130 1.37  82 1.41  50 1.42
  59  0.641  0.508  0.075-  11 1.09  83 1.38  35 1.41
  60  0.359  0.492  0.925-  12 1.09  84 1.38  36 1.41
  61  0.924  0.923  0.358-  13 1.09  85 1.38  37 1.41
  62  0.074  0.075  0.637-  14 1.09  86 1.38  38 1.41
  63  0.512  0.639  0.075-  15 1.09  87 1.38  39 1.40
  64  0.488  0.361  0.924-  16 1.09  88 1.38  40 1.40
  65  0.924  0.924  0.489-  17 1.09  89 1.38  41 1.41
  66  0.073  0.074  0.507-  18 1.09  90 1.38  42 1.41
  67  0.925  0.640  0.490-  19 1.09  91 1.38  43 1.41
  68  0.075  0.360  0.510-  20 1.09  92 1.38  44 1.41
  69  0.512  0.925  0.361-  21 1.09  93 1.38  45 1.40
  70  0.488  0.076  0.639-  22 1.09  94 1.38  46 1.40
  71  0.513  0.924  0.076-  23 1.09  95 1.38  47 1.41
  72  0.491  0.074  0.926-  24 1.09  96 1.38  48 1.41
  73  0.924  0.642  0.077-  25 1.09  97 1.38  49 1.41
  74  0.074  0.363  0.925-  26 1.09  98 1.38  50 1.41
  75  0.643  0.924  0.076-  27 1.09  99 1.38  51 1.41
  76  0.362  0.074  0.926-  28 1.09 100 1.38  52 1.41
  77  0.641  0.925  0.492-  29 1.09 101 1.38  53 1.41
  78  0.358  0.075  0.508-  30 1.09 102 1.38  54 1.41
  79  0.925  0.510  0.360-  31 1.09 103 1.38  55 1.41
  80  0.075  0.490  0.640-  32 1.09 104 1.38  56 1.41
  81  0.924  0.511  0.076-  33 1.09 105 1.38  57 1.41
  82  0.073  0.493  0.926-  34 1.09 106 1.38  58 1.41
  83  0.570  0.504  0.037- 148 1.38  59 1.38  87 1.43
  84  0.429  0.495  0.962- 147 1.38  60 1.38  88 1.43
  85  0.961  0.961  0.428- 149 1.38  61 1.38  89 1.43
  86  0.037  0.037  0.567- 150 1.38  62 1.38  90 1.43
  87  0.507  0.569  0.038- 147 1.38  63 1.38  83 1.43
  88  0.493  0.431  0.962- 148 1.38  64 1.38  84 1.43
  89  0.961  0.961  0.493- 150 1.38  65 1.38  85 1.43
  90  0.036  0.037  0.503- 149 1.38  66 1.38  86 1.43
  91  0.962  0.570  0.495- 152 1.38  67 1.38 103 1.43
  92  0.038  0.430  0.506- 151 1.38  68 1.38 104 1.43
  93  0.507  0.962  0.431- 154 1.38  69 1.38 101 1.43
  94  0.493  0.038  0.569- 153 1.38  70 1.38 102 1.43
  95  0.508  0.961  0.039-  71 1.38 156 1.38  99 1.43
  96  0.496  0.037  0.963- 155 1.38  72 1.38 100 1.43
  97  0.961  0.572  0.039- 157 1.38  73 1.38 105 1.43
  98  0.037  0.433  0.963- 158 1.38  74 1.38 106 1.43
  99  0.572  0.961  0.039- 155 1.38  75 1.38  95 1.43
 100  0.432  0.036  0.964- 156 1.38  76 1.38  96 1.43
 101  0.570  0.963  0.496- 153 1.38  77 1.38  93 1.43
 102  0.429  0.038  0.505- 154 1.38  78 1.38  94 1.43
 103  0.962  0.505  0.430- 151 1.38  79 1.38  91 1.43
 104  0.038  0.494  0.570- 152 1.38  80 1.38  92 1.43
 105  0.961  0.507  0.039- 158 1.38  81 1.38  97 1.43
 106  0.036  0.497  0.963- 157 1.38  82 1.38  98 1.43
 107  0.707  0.602  0.155- 131 1.34  35 1.36   1 2.03
 108  0.293  0.398  0.845- 132 1.34  36 1.36   2 2.03
 109  0.844  0.843  0.295- 133 1.33  37 1.37   7 2.05
 110  0.153  0.155  0.701- 134 1.34  38 1.36   8 1.95
 111  0.608  0.701  0.155- 131 1.34  39 1.36   9 1.94
 112  0.392  0.298  0.844- 132 1.34  40 1.36  10 1.94
 113  0.845  0.843  0.395- 133 1.34  41 1.37   3 2.04
 114  0.153  0.155  0.601- 134 1.34  42 1.37   4 2.03
 115  0.845  0.704  0.395- 135 1.34  43 1.36   3 2.04
 116  0.154  0.296  0.605- 136 1.34  44 1.37   4 2.04
 117  0.608  0.845  0.299- 137 1.34  45 1.36   9 1.93
 118  0.392  0.156  0.702- 138 1.34  46 1.36  10 1.94
 119  0.608  0.844  0.156- 139 1.34  47 1.36   9 1.94
 120  0.396  0.153  0.847- 140 1.34  48 1.36  10 1.93
 121  0.844  0.705  0.157- 141 1.33  49 1.37   7 2.05
 122  0.153  0.299  0.845- 142 1.34  50 1.36   8 1.95
 123  0.708  0.844  0.156- 139 1.34  51 1.37   7 2.03
 124  0.297  0.153  0.847- 140 1.34  52 1.36   8 1.94
 125  0.707  0.845  0.398- 137 1.34  53 1.36   3 2.03
 126  0.293  0.155  0.602- 138 1.34  54 1.36   4 2.03
 127  0.845  0.605  0.296- 135 1.34  55 1.36   1 2.04
 128  0.155  0.395  0.704- 136 1.34  56 1.37   2 2.04
 129  0.845  0.605  0.157- 141 1.34  57 1.37   1 2.04
 130  0.153  0.399  0.845- 142 1.34  58 1.37   2 2.03
 131  0.681  0.676  0.180- 111 1.34 107 1.34   5 2.24
 132  0.318  0.324  0.820- 112 1.34 108 1.34   6 2.24
 133  0.821  0.819  0.321- 109 1.33 113 1.34   5 2.20
 134  0.177  0.179  0.675- 110 1.34 114 1.34   6 2.26
 135  0.821  0.678  0.322- 115 1.34 127 1.34   5 2.23
 136  0.178  0.321  0.679- 128 1.34 116 1.34   6 2.23
 137  0.681  0.820  0.324- 117 1.34 125 1.34   5 2.24
 138  0.318  0.180  0.676- 118 1.34 126 1.34   6 2.24
 139  0.682  0.820  0.180- 123 1.34 119 1.34   5 2.22
 140  0.322  0.178  0.822- 120 1.34 124 1.34   6 2.29
 141  0.821  0.679  0.181- 121 1.33 129 1.34   5 2.20
 142  0.177  0.325  0.821- 122 1.34 130 1.34   6 2.26
 143  0.858  0.431  0.147-   1 2.18
 144  0.142  0.570  0.853-   2 2.18
 145  0.858  0.853  0.569-   3 2.18
 146  0.142  0.147  0.430-   4 2.18
 147  0.436  0.564  0.000-  87 1.38  84 1.38
 148  0.563  0.435  0.999-  83 1.38  88 1.38
 149  0.999  0.999  0.434-  90 1.38  85 1.38
 150  0.999  0.999  0.562-  86 1.38  89 1.38
 151  0.000  0.436  0.436- 103 1.38  92 1.38
 152  0.000  0.564  0.564-  91 1.38 104 1.38
 153  0.563  0.001  0.565- 101 1.38  94 1.38
 154  0.436  1.000  0.436-  93 1.38 102 1.38
 155  0.566  0.999  0.001-  99 1.38  96 1.38
 156  0.438  0.999  0.001- 100 1.38  95 1.38
 157  0.999  0.566  0.001- 106 1.38  97 1.38
 158  0.999  0.438  0.001-  98 1.38 105 1.38
 159  0.853  0.846  0.154-   7 1.75
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    440
   number of dos      NEDOS =    301   number of ions     NIONS =    159
   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=  18415
   dimension x,y,z NGX =   168 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   336 NGYF=  336 NGZF=  336
   support grid    NGXF=   336 NGYF=  336 NGZF=  336
   ions per type =               6   4  24  72  36   4  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.59, 12.57, 12.57 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.19, 25.13, 25.13 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   165 NGY =  165 NGZ =  165
 SYSTEM =  unknown system                          
 POSCAR =  Zn Cu  H  C  N Cl  O                    

 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.  41.24 41.32 41.32*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   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=  -0.112E-25a.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 =  65.39 63.55  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  12.00 11.00  1.00  4.00  5.00  7.00  6.00
  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 =     714.0000    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 =  0.57E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      48.79       329.27
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.739135  1.396763  7.433148  0.546321
  Thomas-Fermi vector in A             =   1.833225
 
 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           83
 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 :     7758.02
      direct lattice vectors                 reciprocal lattice vectors
    22.177900000  0.000000000  0.000000000     0.045089932 -0.025959600  0.018366057
    11.088877831 19.260571996  0.000000000     0.000000000  0.051919538  0.018329127
   -11.089113143 -6.411686736 18.161902105     0.000000000  0.000000000  0.055060312

  length of vectors
    22.177900000 22.224600000 22.224600000     0.055175310  0.055059925  0.055060312


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7758.02
      direct lattice vectors                 reciprocal lattice vectors
    22.177900000  0.000000000  0.000000000     0.045089932 -0.025959600  0.018366057
    11.088877831 19.260571996  0.000000000     0.000000000  0.051919538  0.018329127
   -11.089113143 -6.411686736 18.161902105     0.000000000  0.000000000  0.055060312

  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) 
   0.81739588  0.55076791  0.18539193
   0.18212415  0.44992458  0.81505615
   0.81739515  0.81460468  0.44923158
   0.18211903  0.18494688  0.55007564
   0.75017085  0.74931870  0.25068079
   0.24909865  0.25041512  0.74958724
   0.81842970  0.81564368  0.18434523
   0.18945940  0.19173762  0.80826721
   0.57347081  0.80792869  0.19207404
   0.42697751  0.19141669  0.80858051
   0.68925263  0.45759991  0.07379899
   0.31046633  0.54205568  0.92591899
   0.92400069  0.92341950  0.30969664
   0.07337991  0.07417015  0.68569470
   0.46252085  0.68705551  0.07499930
   0.53715836  0.31260654  0.92446980
   0.92521194  0.92431169  0.53891932
   0.07269587  0.07335094  0.45699068
   0.92571014  0.68841397  0.53976230
   0.07458997  0.31133369  0.46049582
   0.46251921  0.92502232  0.31294244
   0.53715426  0.07551269  0.68739441
   0.46331091  0.92423422  0.07574757
   0.54113624  0.07326612  0.92675260
   0.92397246  0.69030455  0.07655090
   0.07341365  0.31430876  0.92586503
   0.69118419  0.92471877  0.07529883
   0.31358255  0.07262582  0.92735111
   0.68924996  0.92618909  0.54240354
   0.31046319  0.07409405  0.45793937
   0.92570063  0.46023621  0.31158300
   0.07460152  0.53950522  0.68866575
   0.92523574  0.46108094  0.07570903
   0.07267441  0.54301115  0.92662596
   0.64704259  0.57840198  0.11337469
   0.35257876  0.42120031  0.88624087
   0.88581722  0.88478521  0.35387868
   0.11161526  0.11307100  0.64178465
   0.58355044  0.64239661  0.11354207
   0.41604931  0.35717289  0.88588298
   0.88636000  0.88513811  0.41809222
   0.11149351  0.11283750  0.57784091
   0.88712256  0.64464726  0.41901999
   0.11308461  0.35504445  0.58128218
   0.58354843  0.88646545  0.35760351
   0.41604549  0.11410792  0.64282364
   0.58449307  0.88561150  0.11438394
   0.41997169  0.11202434  0.88797582
   0.88580843  0.64612137  0.11520324
   0.11162864  0.35821836  0.88694455
   0.64856521  0.88546015  0.11454692
   0.35611252  0.11192121  0.88806998
   0.64704004  0.88662532  0.42159901
   0.35257440  0.11375619  0.57879455
   0.88712065  0.58097837  0.35535045
   0.11308775  0.41872055  0.64495778
   0.88636197  0.58190802  0.11486077
   0.11149421  0.42216239  0.88716424
   0.64116988  0.50755907  0.07470858
   0.35850259  0.49204557  0.92488440
   0.92362262  0.92304695  0.35836004
   0.07390860  0.07475932  0.63725154
   0.51195175  0.63850061  0.07546952
   0.48766807  0.36110731  0.92390874
   0.92443521  0.92363537  0.48914205
   0.07344768  0.07416488  0.50680705
   0.92521929  0.63990774  0.49028895
   0.07512550  0.35981340  0.51000495
   0.51194991  0.92454619  0.36149903
   0.48766456  0.07608050  0.63889178
   0.51310380  0.92356067  0.07642867
   0.49130200  0.07399452  0.92601479
   0.92360546  0.64164091  0.07693467
   0.07392935  0.36275184  0.92526322
   0.64299043  0.92379587  0.07621503
   0.36167553  0.07363236  0.92635396
   0.64116772  0.92528834  0.49244181
   0.35849907  0.07512118  0.50795010
   0.92521383  0.50970921  0.36008949
   0.07513135  0.48999587  0.64018735
   0.92444679  0.51085937  0.07637361
   0.07343783  0.49319539  0.92582428
   0.57038879  0.50428580  0.03744927
   0.42927483  0.49531025  0.96206333
   0.96104799  0.96073928  0.42833784
   0.03661544  0.03698885  0.56740863
   0.50650725  0.56886570  0.03777303
   0.49313632  0.43073865  0.96168341
   0.96138984  0.96102673  0.49290377
   0.03640067  0.03673699  0.50295117
   0.96248066  0.56967978  0.49452640
   0.03791998  0.43003844  0.50576806
   0.50650462  0.96224045  0.43113326
   0.49313384  0.03831362  0.56926086
   0.50818034  0.96099215  0.03900197
   0.49623197  0.03653149  0.96347618
   0.96103662  0.57166438  0.03924754
   0.03662642  0.43259455  0.96302248
   0.57249050  0.96105066  0.03895627
   0.43202715  0.03640005  0.96359290
   0.57038691  0.96255380  0.49571460
   0.42927120  0.03794487  0.50468778
   0.96247820  0.50547113  0.43031781
   0.03792346  0.49423087  0.56996068
   0.96139659  0.50709795  0.03897830
   0.03639495  0.49705234  0.96325704
   0.70660205  0.60186551  0.15541214
   0.29295504  0.39781069  0.84453930
   0.84422860  0.84263538  0.29495038
   0.15275941  0.15506235  0.70104166
   0.60750352  0.70139832  0.15547435
   0.39203473  0.29817358  0.84408890
   0.84521352  0.84326909  0.39489531
   0.15272104  0.15477668  0.60145132
   0.84537409  0.70381478  0.39501700
   0.15449813  0.29584504  0.60526425
   0.60750115  0.84453338  0.29860253
   0.39203092  0.15589942  0.70182186
   0.60767250  0.84425663  0.15573369
   0.39645241  0.15342535  0.84657598
   0.84421718  0.70504811  0.15734861
   0.15277758  0.29896194  0.84495830
   0.70787750  0.84373656  0.15627383
   0.29650335  0.15330206  0.84668444
   0.70659912  0.84458522  0.39813616
   0.29295032  0.15546022  0.60218362
   0.84537249  0.60498153  0.29618263
   0.15450185  0.39473840  0.70415752
   0.84521799  0.60510469  0.15673138
   0.15272206  0.39855170  0.84522590
   0.68128665  0.67568005  0.17987378
   0.31823838  0.32395359  0.82005122
   0.82090020  0.81881255  0.32118662
   0.17668688  0.17925746  0.67532794
   0.82117204  0.67848631  0.32151203
   0.17848622  0.32120232  0.67880115
   0.68128406  0.82012689  0.32432231
   0.31823392  0.17994289  0.67604097
   0.68163728  0.81998917  0.18001198
   0.32227017  0.17752039  0.82247222
   0.82089512  0.67881271  0.18117871
   0.17669621  0.32467625  0.82075599
   0.85835782  0.43081119  0.14666966
   0.14186626  0.56985005  0.85302794
   0.85836052  0.85332826  0.56919038
   0.14185250  0.14698313  0.43014878
   0.43649015  0.56417336  0.00029347
   0.56318189  0.43544325  0.99926373
   0.99859422  0.99852953  0.43385929
   0.99920563  0.99916702  0.56202814
   0.00019385  0.43616669  0.43644052
   0.00020108  0.56355785  0.56383081
   0.56318009  0.00073240  0.56455761
   0.43648777  0.99972729  0.43582440
   0.56599639  0.99895659  0.00106762
   0.43838821  0.99853515  0.00144864
   0.99857336  0.56614475  0.00144919
   0.99922648  0.43797534  0.00085399
   0.85335505  0.84636821  0.15361882
 
 position of ions in cartesian coordinates  (Angst):
  22.17969000  9.41943000  3.36707000
  -0.00996000  3.43992000 14.80297000
  22.17958000 12.80942000  8.15890000
  -0.00998000  0.03527000  9.99042000
  22.16649000 12.82502000  4.55284000
  -0.01095000  0.01702000 13.61393000
  25.15140000 14.52780000  3.34806000
  -2.63500000 -1.48938000 14.67967000
  19.54747000 14.32965000  3.48843000
   2.62562000 -1.49757000 14.68536000
  19.54208000  8.34046000  1.34033000
   2.62866000  4.50360000 16.81645000
  27.29782000 15.79991000  5.62468000
  -5.15387000 -2.96790000 12.45352000
  17.04474000 12.75221000  1.36213000
   5.12795000  0.09357000 16.79013000
  24.79270000 14.34739000  9.78780000
  -2.64200000 -1.51730000  8.29982000
  22.17856000  9.79846000  9.80311000
   0.00010000  3.04391000  8.36348000
  17.04491000 15.80997000  5.68363000
   5.12771000 -2.95294000 12.48439000
  19.68401000 17.31561000  1.37572000
   2.53684000 -4.53090000 16.83159000
  27.29759000 12.80484000  1.39031000
  -5.15353000  0.11741000 16.81547000
  24.74811000 17.32782000  1.36757000
  -2.52356000 -4.54707000 16.84246000
  19.54174000 14.36121000  9.85108000
   2.62890000 -1.50907000  8.31705000
  22.17842000  6.86664000  5.65894000
   0.00032000  5.97567000 12.50748000
  24.79311000  8.39526000  1.37502000
  -2.64231000  4.51747000 16.82929000
  19.50665000 10.41343000  2.05910000
   2.66247000  2.43026000 16.09582000
  25.53264000 14.77251000  6.42711000
  -3.38760000 -1.93711000 11.65603000
  18.80630000 11.64493000  2.06214000
   3.36409000  1.19935000 16.08932000
  24.83652000 14.36759000  7.59335000
  -2.68381000 -1.53162000 10.49469000
  22.17637000  9.72965000  7.61020000
  -0.00088000  3.11136000 10.55719000
  18.80628000 14.78099000  6.49476000
   3.36400000 -1.92380000 11.67490000
  21.51485000 16.32399000  2.07743000
   0.70945000 -3.53577000 16.12733000
  25.53263000 11.70602000  2.09231000
  -3.38750000  1.21268000 16.10860000
  22.93235000 16.32003000  2.08039000
  -0.70900000 -3.53836000 16.12904000
  19.50651000 14.37375000  7.65704000
   2.66247000 -1.52004000 10.51201000
  22.17635000  8.91158000  6.45384000
  -0.00082000  3.92953000 11.71366000
  24.83665000 10.47143000  2.08609000
  -2.68385000  2.44287000 16.11259000
  19.01961000  9.29687000  1.35685000
   3.15092000  3.54701000 16.79766000
  26.74567000 15.48072000  6.50850000
  -4.59842000 -2.64595000 11.57370000
  17.59738000 11.81400000  1.37067000
   4.57440000  1.03132000 16.77994000
  25.31996000 14.65352000  8.88375000
  -3.16872000 -1.82103000  9.20458000
  22.17841000  9.18141000  8.90458000
   0.00055000  3.66022000  9.26266000
  17.59745000 15.48947000  6.56551000
   4.57428000 -2.63102000 11.60349000
  20.77329000 17.29827000  1.38809000
   1.44788000 -4.51214000 16.81819000
  26.74557000 11.86509000  1.39728000
  -4.59824000  1.05431000 16.80454000
  23.65888000 17.30417000  1.38421000
  -1.43474000 -4.52129000 16.82435000
  19.01942000 14.66420000  8.94368000
   3.15105000 -1.80994000  9.22534000
  22.17833000  7.50851000  6.53991000
   0.00065000  5.33292000 11.62702000
  25.32023000  9.34976000  1.38709000
  -3.16889000  3.56313000 16.81473000
  17.82671000  9.47272000  0.68015000
   4.34442000  3.37151000 17.47290000
  27.21766000 15.75802000  7.77943000
  -5.06984000 -2.92562000 10.30522000
  17.12248000 10.71449000  0.68603000
   5.04892000  2.13026000 17.46600000
  26.51245000 15.34958000  8.95207000
  -4.36262000 -2.51719000  9.13455000
  22.17905000  7.80161000  8.98154000
   0.00111000  5.03996000  9.18571000
  17.12249000 15.76901000  7.83020000
   5.04893000 -2.91198000 10.33886000
  21.49420000 18.25919000  0.70835000
   0.72638000 -5.47389000 17.49856000
  27.21767000 10.75894000  0.71281000
  -5.06978000  2.15742000 17.49032000
  22.92162000 18.26061000  0.70752000
  -0.70030000 -5.47717000 17.50068000
  17.82659000 15.36097000  9.00312000
   4.34456000 -2.50506000  9.16609000
  22.17901000  6.97660000  7.81539000
   0.00117000  5.86476000 10.35157000
  26.51267000  9.51708000  0.70792000
  -4.36275000  3.39741000 17.49458000
  20.62158000 10.59582000  2.82258000
   1.54321000  2.24714000 15.33844000
  24.79636000 14.33851000  5.35686000
  -2.66658000 -1.50827000 12.73225000
  19.52680000 12.51248000  2.82371000
   2.64072000  0.33096000 15.33026000
  23.71693000 13.70990000  7.17205000
  -1.56623000 -0.87523000 10.92350000
  22.17275000 11.02315000  7.17426000
  -0.00481000  1.81738000 10.99275000
  19.52679000 14.35165000  5.42319000
   2.64059000 -1.49715000 12.74642000
  21.11181000 15.26235000  2.82842000
   1.10602000 -2.47292000 15.37543000
  24.79630000 12.57076000  2.85775000
  -2.66640000  0.34057000 15.34605000
  23.32239000 15.24887000  2.83823000
  -1.11321000 -2.47599000 15.37740000
  20.62141000 13.71447000  7.23091000
   1.54322000 -0.86676000 10.93680000
  22.17275000  9.75326000  5.37924000
  -0.00475000  3.08805000 12.78884000
  23.71708000 10.64975000  2.84654000
  -1.56626000  2.25701000 15.35091000
  20.60740000 11.86069000  3.26685000
   1.55650000  0.98162000 14.89369000
  23.72388000 13.71145000  5.83336000
  -1.58248000 -0.87739000 12.26524000
  22.17024000 11.00660000  5.83927000
  -0.00708000  1.83428000 12.32832000
  20.60729000 13.71666000  5.89031000
   1.55643000 -0.86876000 12.27819000
  22.21387000 14.63928000  3.26936000
  -0.00471000 -1.85429000 14.93766000
  23.72389000 11.91266000  3.29055000
  -1.58241000  0.99102000 14.90649000
  22.18735000  7.35727000  2.66380000
   0.00597000  5.50629000 15.49261000
  22.18727000 12.78612000 10.33758000
   0.00590000  0.07300000  7.81232000
  15.93323000 10.86442000  0.00533000
   6.23782000  1.97992000 18.14853000
  28.40818000 16.45048000  7.87971000
  27.00753000 15.64098000 10.20750000
   0.00116000  5.60250000  7.92659000
   0.00130000  7.23934000 10.24024000
   6.23783000 -3.60566000 10.25344000
  15.93333000 16.46095000  7.91540000
  23.61808000 19.23363000  0.01939000
  20.77910000 19.22307000  0.02631000
  28.40810000 10.89498000  0.02632000
  27.00793000  8.43018000  0.01551000
  26.60740000 15.31658000  2.79001000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  104504

 maximum and minimum number of plane-waves per node :     10453    10449

 maximum number of plane-waves:    104504
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   41
   IXMIN=  -41   IYMIN=  -41   IZMIN=    0

 NGX is ok and might be reduce to 154
 NGY is ok and might be reduce to 154
 NGZ is ok and might be reduce to 166

 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   229430. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37153. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        248. kBytes
   wavefun   :      44478. kBytes
 
     INWAV:  cpu time    4.9012: real time    4.9054
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 83   NGY = 83   NGZ = 83
  (NGX  =336   NGY  =336   NGZ  =336)
  gives a total of 571787 points

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


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


 Maximum index for augmentation-charges          599 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.090
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0097: real time    0.0108


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


    POTLOK:  cpu time    1.3129: real time    1.3137
    SETDIJ:  cpu time    0.0359: real time    0.0478
    TRIAL :  cpu time    9.6649: real time    9.6942
    CORREC:  cpu time    4.8098: real time    4.8123
    CHARGE:  cpu time    1.3733: real time    1.3735
    --------------------------------------------
      LOOP:  cpu time   17.2147: real time   17.2594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143361E+04  (-0.8824748E-04)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3246042 magnetization      -0.9334228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110388.06852875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.48090705
  PAW double counting   =     71708.41942965   -73339.55913676
  entropy T*S    EENTRO =        -0.00014535
  eigenvalues    EBANDS =     -8453.25525921
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36088930 eV

  energy without entropy =    -1143.36074394  energy(sigma->0) =    -1143.36081662


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




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


    POTLOK:  cpu time    1.3521: real time    1.3529
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time    9.8046: real time    9.8069
    CORREC:  cpu time    4.8146: real time    4.8161
    CHARGE:  cpu time    1.3646: real time    1.3652
    --------------------------------------------
      LOOP:  cpu time   17.3699: real time   17.3753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1774788E-03  (-0.8520443E-04)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3245208 magnetization      -0.9334457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110388.04141379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.48051310
  PAW double counting   =     71708.40586587   -73339.54180282
  entropy T*S    EENTRO =        -0.00015045
  eigenvalues    EBANDS =     -8453.28592268
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36106678 eV

  energy without entropy =    -1143.36091633  energy(sigma->0) =    -1143.36099155


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




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


    POTLOK:  cpu time    1.3391: real time    1.3393
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time    9.7363: real time    9.7390
    CORREC:  cpu time    4.7443: real time    4.7457
    CHARGE:  cpu time    1.3559: real time    1.3561
    --------------------------------------------
      LOOP:  cpu time   17.2106: real time   17.2157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1713580E-03  (-0.8589587E-04)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3244379 magnetization      -0.9334695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110388.01520186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.48013671
  PAW double counting   =     71708.39277216   -73339.52512434
  entropy T*S    EENTRO =        -0.00015567
  eigenvalues    EBANDS =     -8453.31550926
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36123813 eV

  energy without entropy =    -1143.36108246  energy(sigma->0) =    -1143.36116030


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




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


    POTLOK:  cpu time    1.3308: real time    1.3316
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    9.7489: real time    9.7509
    CORREC:  cpu time    4.8083: real time    4.8096
    CHARGE:  cpu time    1.3699: real time    1.3700
    --------------------------------------------
      LOOP:  cpu time   17.2913: real time   17.2951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1727986E-03  (-0.9089978E-04)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3243514 magnetization      -0.9334956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.98873521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47976094
  PAW double counting   =     71708.37956871   -73339.50835685
  entropy T*S    EENTRO =        -0.00016130
  eigenvalues    EBANDS =     -8453.34533175
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36141093 eV

  energy without entropy =    -1143.36124963  energy(sigma->0) =    -1143.36133028


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    1.3414: real time    1.3419
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time    9.8526: real time    9.8548
    CORREC:  cpu time    4.8325: real time    4.8339
    CHARGE:  cpu time    1.3753: real time    1.3758
    --------------------------------------------
      LOOP:  cpu time   17.4358: real time   17.4404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1829776E-03  (-0.1001949E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3242572 magnetization      -0.9335252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.96066351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47936687
  PAW double counting   =     71708.36558181   -73339.49064590
  entropy T*S    EENTRO =        -0.00016763
  eigenvalues    EBANDS =     -8453.37691079
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36159391 eV

  energy without entropy =    -1143.36142628  energy(sigma->0) =    -1143.36151010


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    1.3209: real time    1.3211
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time    9.8430: real time    9.8455
    CORREC:  cpu time    4.7595: real time    4.7610
    CHARGE:  cpu time    1.3643: real time    1.3645
    --------------------------------------------
      LOOP:  cpu time   17.3217: real time   17.3261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2018740E-03  (-0.1127569E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3241523 magnetization      -0.9335596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.92962502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47893622
  PAW double counting   =     71708.35013479   -73339.47114253
  entropy T*S    EENTRO =        -0.00017489
  eigenvalues    EBANDS =     -8453.41177052
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36179578 eV

  energy without entropy =    -1143.36162089  energy(sigma->0) =    -1143.36170834


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    1.3570: real time    1.3574
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    9.7505: real time    9.7527
    CORREC:  cpu time    4.7999: real time    4.8010
    CHARGE:  cpu time    1.3630: real time    1.3632
    --------------------------------------------
      LOOP:  cpu time   17.3038: real time   17.3078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2274346E-03  (-0.1262562E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3240363 magnetization      -0.9335994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.89455315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47845565
  PAW double counting   =     71708.33270010   -73339.44919494
  entropy T*S    EENTRO =        -0.00018320
  eigenvalues    EBANDS =     -8453.45109489
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36202322 eV

  energy without entropy =    -1143.36184002  energy(sigma->0) =    -1143.36193162


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    1.3525: real time    1.3529
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    9.7510: real time    9.7535
    CORREC:  cpu time    4.8116: real time    4.8128
    CHARGE:  cpu time    1.3611: real time    1.3616
    --------------------------------------------
      LOOP:  cpu time   17.3098: real time   17.3144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2549375E-03  (-0.1375539E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3239114 magnetization      -0.9336441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.85508750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47792210
  PAW double counting   =     71708.31310258   -73339.42460108
  entropy T*S    EENTRO =        -0.00019247
  eigenvalues    EBANDS =     -8453.49526995
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36227816 eV

  energy without entropy =    -1143.36208569  energy(sigma->0) =    -1143.36218192


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




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    1.3200: real time    1.3205
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time    9.7444: real time    9.7469
    CORREC:  cpu time    4.7207: real time    4.7219
    CHARGE:  cpu time    1.3666: real time    1.3670
    --------------------------------------------
      LOOP:  cpu time   17.1860: real time   17.1902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2779716E-03  (-0.1441864E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3237820 magnetization      -0.9336924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.81184774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47734584
  PAW double counting   =     71708.29165346   -73339.39776978
  entropy T*S    EENTRO =        -0.00020241
  eigenvalues    EBANDS =     -8453.54358435
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36255613 eV

  energy without entropy =    -1143.36235372  energy(sigma->0) =    -1143.36245492


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




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    1.2750: real time    1.2756
    SETDIJ:  cpu time    0.0327: real time    0.0326
    TRIAL :  cpu time    9.7489: real time    9.7510
    CORREC:  cpu time    4.7575: real time    4.7589
    CHARGE:  cpu time    1.3623: real time    1.3625
    --------------------------------------------
      LOOP:  cpu time   17.1774: real time   17.1812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2914771E-03  (-0.1456233E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3236526 magnetization      -0.9337427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.76624604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47674700
  PAW double counting   =     71708.26905481   -73339.36959164
  entropy T*S    EENTRO =        -0.00021267
  eigenvalues    EBANDS =     -8453.59444823
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36284761 eV

  energy without entropy =    -1143.36263494  energy(sigma->0) =    -1143.36274127


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




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    1.3223: real time    1.3227
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time    9.7838: real time    9.7860
    CORREC:  cpu time    4.8253: real time    4.8263
    CHARGE:  cpu time    1.3680: real time    1.3682
    --------------------------------------------
      LOOP:  cpu time   17.3330: real time   17.3368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2943511E-03  (-0.1430742E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3235267 magnetization      -0.9337935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.71989672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47614718
  PAW double counting   =     71708.24610603   -73339.34106701
  entropy T*S    EENTRO =        -0.00022296
  eigenvalues    EBANDS =     -8453.64605768
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36314196 eV

  energy without entropy =    -1143.36291900  energy(sigma->0) =    -1143.36303048


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




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    1.3099: real time    1.3105
    SETDIJ:  cpu time    0.0328: real time    0.0328
    TRIAL :  cpu time    9.8574: real time    9.8598
    CORREC:  cpu time    4.8157: real time    4.8168
    CHARGE:  cpu time    1.3586: real time    1.3591
    --------------------------------------------
      LOOP:  cpu time   17.3752: real time   17.3797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2890748E-03  (-0.1387078E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3234057 magnetization      -0.9338440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.67406089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47556226
  PAW double counting   =     71708.22342928   -73339.31296461
  entropy T*S    EENTRO =        -0.00023314
  eigenvalues    EBANDS =     -8453.69701301
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36343103 eV

  energy without entropy =    -1143.36319789  energy(sigma->0) =    -1143.36331446


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




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    1.3490: real time    1.3495
    SETDIJ:  cpu time    0.0331: real time    0.0330
    TRIAL :  cpu time    9.9352: real time    9.9374
    CORREC:  cpu time    4.8735: real time    4.8748
    CHARGE:  cpu time    1.3694: real time    1.3695
    --------------------------------------------
      LOOP:  cpu time   17.5613: real time   17.5650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2800960E-03  (-0.1347026E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3232891 magnetization      -0.9338942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.62932487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47499886
  PAW double counting   =     71708.20131162   -73339.28563120
  entropy T*S    EENTRO =        -0.00024320
  eigenvalues    EBANDS =     -8453.74667129
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36371113 eV

  energy without entropy =    -1143.36346792  energy(sigma->0) =    -1143.36358952


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




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    1.3437: real time    1.3444
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    9.7999: real time    9.8022
    CORREC:  cpu time    4.7934: real time    4.7944
    CHARGE:  cpu time    1.3618: real time    1.3622
    --------------------------------------------
      LOOP:  cpu time   17.3321: real time   17.3363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2718652E-03  (-0.1322604E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3231753 magnetization      -0.9339446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.58557690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47445463
  PAW double counting   =     71708.17969560   -73339.25898632
  entropy T*S    EENTRO =        -0.00025326
  eigenvalues    EBANDS =     -8453.79516570
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36398299 eV

  energy without entropy =    -1143.36372973  energy(sigma->0) =    -1143.36385636


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




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    1.3630: real time    1.3632
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time    9.7692: real time    9.7718
    CORREC:  cpu time    4.7324: real time    4.7335
    CHARGE:  cpu time    1.3617: real time    1.3622
    --------------------------------------------
      LOOP:  cpu time   17.2603: real time   17.2648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2668268E-03  (-0.1319448E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3230623 magnetization      -0.9339961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.54231528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47392279
  PAW double counting   =     71708.15833327   -73339.23271735
  entropy T*S    EENTRO =        -0.00026347
  eigenvalues    EBANDS =     -8453.84305889
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36424982 eV

  energy without entropy =    -1143.36398635  energy(sigma->0) =    -1143.36411808


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    1.2959: real time    1.2964
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time    9.8072: real time    9.8099
    CORREC:  cpu time    4.7448: real time    4.7460
    CHARGE:  cpu time    1.4100: real time    1.4102
    --------------------------------------------
      LOOP:  cpu time   17.2925: real time   17.2970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2661182E-03  (-0.1342143E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3229477 magnetization      -0.9340495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.49880860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47339361
  PAW double counting   =     71708.13687257   -73339.20638405
  entropy T*S    EENTRO =        -0.00027403
  eigenvalues    EBANDS =     -8453.89116490
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36451594 eV

  energy without entropy =    -1143.36424190  energy(sigma->0) =    -1143.36437892


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    1.2853: real time    1.2861
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time    9.8192: real time    9.8216
    CORREC:  cpu time    4.7742: real time    4.7754
    CHARGE:  cpu time    1.3678: real time    1.3682
    --------------------------------------------
      LOOP:  cpu time   17.2806: real time   17.2851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2706648E-03  (-0.1394645E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3228290 magnetization      -0.9341063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.45417503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47285644
  PAW double counting   =     71708.11485607   -73339.17942917
  entropy T*S    EENTRO =        -0.00028520
  eigenvalues    EBANDS =     -8453.94045977
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36478660 eV

  energy without entropy =    -1143.36450140  energy(sigma->0) =    -1143.36464400


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    1.2838: real time    1.2844
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    9.7830: real time    9.7855
    CORREC:  cpu time    4.7210: real time    4.7222
    CHARGE:  cpu time    1.3867: real time    1.3872
    --------------------------------------------
      LOOP:  cpu time   17.2079: real time   17.2123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2812627E-03  (-0.1481277E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3227031 magnetization      -0.9341680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.40736409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47229909
  PAW double counting   =     71708.09177722   -73339.15123255
  entropy T*S    EENTRO =        -0.00029728
  eigenvalues    EBANDS =     -8453.99210124
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36506786 eV

  energy without entropy =    -1143.36477059  energy(sigma->0) =    -1143.36491923


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    1.2920: real time    1.2924
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time    9.8026: real time    9.8047
    CORREC:  cpu time    4.7518: real time    4.7531
    CHARGE:  cpu time    1.3717: real time    1.3721
    --------------------------------------------
      LOOP:  cpu time   17.2513: real time   17.2555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2987904E-03  (-0.1607525E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3225665 magnetization      -0.9342365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.35713253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47170762
  PAW double counting   =     71708.06700665   -73339.12103547
  entropy T*S    EENTRO =        -0.00031064
  eigenvalues    EBANDS =     -8454.04745456
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36536666 eV

  energy without entropy =    -1143.36505601  energy(sigma->0) =    -1143.36521133


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    1.2843: real time    1.2848
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time    9.8649: real time    9.8673
    CORREC:  cpu time    4.7167: real time    4.7180
    CHARGE:  cpu time    1.3592: real time    1.3594
    --------------------------------------------
      LOOP:  cpu time   17.2591: real time   17.2633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3243644E-03  (-0.1780725E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3224151 magnetization      -0.9343144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.30197770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47106561
  PAW double counting   =     71708.03980625   -73339.08794961
  entropy T*S    EENTRO =        -0.00032576
  eigenvalues    EBANDS =     -8454.10816383
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36569102 eV

  energy without entropy =    -1143.36536526  energy(sigma->0) =    -1143.36552814


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    1.2949: real time    1.2954
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    9.7364: real time    9.7390
    CORREC:  cpu time    4.7615: real time    4.7625
    CHARGE:  cpu time    1.3564: real time    1.3566
    --------------------------------------------
      LOOP:  cpu time   17.1828: real time   17.1871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3594795E-03  (-0.2010673E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3222436 magnetization      -0.9344049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.24004267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.47035337
  PAW double counting   =     71708.00926263   -73339.05088217
  entropy T*S    EENTRO =        -0.00034324
  eigenvalues    EBANDS =     -8454.17625481
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36605050 eV

  energy without entropy =    -1143.36570726  energy(sigma->0) =    -1143.36587888


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    1.2852: real time    1.2857
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    9.7715: real time    9.7741
    CORREC:  cpu time    4.7589: real time    4.7600
    CHARGE:  cpu time    1.3695: real time    1.3699
    --------------------------------------------
      LOOP:  cpu time   17.2187: real time   17.2233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4061303E-03  (-0.2310211E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3220458 magnetization      -0.9345124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.16897285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.46954674
  PAW double counting   =     71707.97421791   -73339.00845481
  entropy T*S    EENTRO =        -0.00036387
  eigenvalues    EBANDS =     -8454.25428929
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36645663 eV

  energy without entropy =    -1143.36609276  energy(sigma->0) =    -1143.36627470


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    1.3100: real time    1.3104
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time    9.8455: real time    9.8478
    CORREC:  cpu time    4.7238: real time    4.7248
    CHARGE:  cpu time    1.3678: real time    1.3682
    --------------------------------------------
      LOOP:  cpu time   17.2813: real time   17.2854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4669200E-03  (-0.2695819E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3218131 magnetization      -0.9346430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110387.08570907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.46861519
  PAW double counting   =     71707.93316836   -73338.95888593
  entropy T*S    EENTRO =        -0.00038870
  eigenvalues    EBANDS =     -8454.34558713
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36692355 eV

  energy without entropy =    -1143.36653485  energy(sigma->0) =    -1143.36672920


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    1.2858: real time    1.2861
    SETDIJ:  cpu time    0.0328: real time    0.0328
    TRIAL :  cpu time    9.8080: real time    9.8105
    CORREC:  cpu time    4.7526: real time    4.7539
    CHARGE:  cpu time    1.3636: real time    1.3638
    --------------------------------------------
      LOOP:  cpu time   17.2435: real time   17.2477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5451520E-03  (-0.3186846E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3215349 magnetization      -0.9348046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110386.98617739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.46751903
  PAW double counting   =     71707.88410986   -73338.89981053
  entropy T*S    EENTRO =        -0.00041918
  eigenvalues    EBANDS =     -8454.45455987
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36746870 eV

  energy without entropy =    -1143.36704952  energy(sigma->0) =    -1143.36725911


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    1.3729: real time    1.3733
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time    9.8264: real time    9.8286
    CORREC:  cpu time    4.7234: real time    4.7245
    CHARGE:  cpu time    1.3743: real time    1.3745
    --------------------------------------------
      LOOP:  cpu time   17.3309: real time   17.3349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6446111E-03  (-0.3805207E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3211970 magnetization      -0.9350087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110386.86493009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.46620804
  PAW double counting   =     71707.82437942   -73338.82810753
  entropy T*S    EENTRO =        -0.00045725
  eigenvalues    EBANDS =     -8454.58708288
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36811331 eV

  energy without entropy =    -1143.36765606  energy(sigma->0) =    -1143.36788469


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    1.3681: real time    1.3685
    SETDIJ:  cpu time    0.0342: real time    0.0342
    TRIAL :  cpu time    9.8299: real time    9.8324
    CORREC:  cpu time    4.7490: real time    4.7500
    CHARGE:  cpu time    1.3820: real time    1.3825
    --------------------------------------------
      LOOP:  cpu time   17.3638: real time   17.3683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7693123E-03  (-0.4568537E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3207805 magnetization      -0.9352715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110386.71446483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.46461504
  PAW double counting   =     71707.75030799   -73338.73949524
  entropy T*S    EENTRO =        -0.00050562
  eigenvalues    EBANDS =     -8454.75122723
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36888262 eV

  energy without entropy =    -1143.36837701  energy(sigma->0) =    -1143.36862982


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    1.3343: real time    1.3346
    SETDIJ:  cpu time    0.0328: real time    0.0328
    TRIAL :  cpu time    9.7498: real time    9.7522
    CORREC:  cpu time    4.7980: real time    4.7996
    CHARGE:  cpu time    1.3677: real time    1.3679
    --------------------------------------------
      LOOP:  cpu time   17.2834: real time   17.2878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9216938E-03  (-0.5473222E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3202610 magnetization      -0.9356160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110386.52441698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.46265138
  PAW double counting   =     71707.65683875   -73338.62810687
  entropy T*S    EENTRO =        -0.00056792
  eigenvalues    EBANDS =     -8454.95810388
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.36980432 eV

  energy without entropy =    -1143.36923640  energy(sigma->0) =    -1143.36952036


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    1.3507: real time    1.3511
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time    9.7513: real time    9.7537
    CORREC:  cpu time    4.8366: real time    4.8377
    CHARGE:  cpu time    1.3699: real time    1.3701
    --------------------------------------------
      LOOP:  cpu time   17.3421: real time   17.3462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098167E-02  (-0.6449498E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3196090 magnetization      -0.9360733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110386.28057252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.46020249
  PAW double counting   =     71707.53705668   -73338.48597612
  entropy T*S    EENTRO =        -0.00064882
  eigenvalues    EBANDS =     -8455.22288400
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37090249 eV

  energy without entropy =    -1143.37025366  energy(sigma->0) =    -1143.37057807


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    1.3105: real time    1.3110
    SETDIJ:  cpu time    0.0327: real time    0.0327
    TRIAL :  cpu time    9.8837: real time    9.8861
    CORREC:  cpu time    4.7487: real time    4.7497
    CHARGE:  cpu time    1.3635: real time    1.3640
    --------------------------------------------
      LOOP:  cpu time   17.3398: real time   17.3442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277988E-02  (-0.7256459E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3187987 magnetization      -0.9366799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110385.96436001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.45713192
  PAW double counting   =     71707.38196648   -73338.30284340
  entropy T*S    EENTRO =        -0.00075321
  eigenvalues    EBANDS =     -8455.56526554
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37218047 eV

  energy without entropy =    -1143.37142726  energy(sigma->0) =    -1143.37180387


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    1.3203: real time    1.3208
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    9.7936: real time    9.7958
    CORREC:  cpu time    4.7367: real time    4.7380
    CHARGE:  cpu time    1.3673: real time    1.3676
    --------------------------------------------
      LOOP:  cpu time   17.2519: real time   17.2558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1399523E-02  (-0.7300477E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3178416 magnetization      -0.9374556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110385.55556417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.45332250
  PAW double counting   =     71707.18186883   -73338.06788591
  entropy T*S    EENTRO =        -0.00088234
  eigenvalues    EBANDS =     -8456.00640694
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37358000 eV

  energy without entropy =    -1143.37269765  energy(sigma->0) =    -1143.37313882


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    1.2932: real time    1.2934
    SETDIJ:  cpu time    0.0325: real time    0.0328
    TRIAL :  cpu time    9.7660: real time    9.7683
    CORREC:  cpu time    4.7551: real time    4.7565
    CHARGE:  cpu time    1.3615: real time    1.3617
    --------------------------------------------
      LOOP:  cpu time   17.2090: real time   17.2134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329854E-02  (-0.5659031E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3168830 magnetization      -0.9383309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110385.04752785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44884012
  PAW double counting   =     71706.93386088   -73337.77867224
  entropy T*S    EENTRO =        -0.00102299
  eigenvalues    EBANDS =     -8456.55236732
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37490985 eV

  energy without entropy =    -1143.37388686  energy(sigma->0) =    -1143.37439836


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    1.2879: real time    1.2884
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time    9.7632: real time    9.7655
    CORREC:  cpu time    4.7441: real time    4.7451
    CHARGE:  cpu time    1.3740: real time    1.3742
    --------------------------------------------
      LOOP:  cpu time   17.2034: real time   17.2074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9195488E-03  (-0.2496232E-03)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3163085 magnetization      -0.9390630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.49432273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44438309
  PAW double counting   =     71706.66481969   -73337.46824527
  entropy T*S    EENTRO =        -0.00113679
  eigenvalues    EBANDS =     -8457.14328010
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37582940 eV

  energy without entropy =    -1143.37469261  energy(sigma->0) =    -1143.37526100


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    1.2850: real time    1.2854
    SETDIJ:  cpu time    0.0333: real time    0.0332
    TRIAL :  cpu time    9.7705: real time    9.7729
    CORREC:  cpu time    4.7691: real time    4.7701
    CHARGE:  cpu time    1.3610: real time    1.3615
    --------------------------------------------
      LOOP:  cpu time   17.2196: real time   17.2239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3344571E-03  (-0.5201343E-04)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3163513 magnetization      -0.9394615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.06615234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44180234
  PAW double counting   =     71706.46025673   -73337.23839721
  entropy T*S    EENTRO =        -0.00119711
  eigenvalues    EBANDS =     -8457.59437549
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37616386 eV

  energy without entropy =    -1143.37496675  energy(sigma->0) =    -1143.37556530


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    1.3262: real time    1.3264
    SETDIJ:  cpu time    0.0335: real time    0.0334
    TRIAL :  cpu time    9.8160: real time    9.8183
    CORREC:  cpu time    4.8226: real time    4.8238
    CHARGE:  cpu time    1.3699: real time    1.3701
    --------------------------------------------
      LOOP:  cpu time   17.3690: real time   17.3729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5846464E-04  (-0.7855033E-04)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3178603 magnetization      -0.9399002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110383.88484735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44219678
  PAW double counting   =     71706.37979461   -73337.15856783
  entropy T*S    EENTRO =        -0.00126225
  eigenvalues    EBANDS =     -8457.77544033
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37622232 eV

  energy without entropy =    -1143.37496007  energy(sigma->0) =    -1143.37559120


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    1.3890: real time    1.3894
    SETDIJ:  cpu time    0.0328: real time    0.0328
    TRIAL :  cpu time    9.8540: real time    9.8563
    CORREC:  cpu time    4.8771: real time    4.8782
    CHARGE:  cpu time    1.3771: real time    1.3774
    --------------------------------------------
      LOOP:  cpu time   17.5307: real time   17.5348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7886037E-04  (-0.3629695E-04)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3190246 magnetization      -0.9398475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110383.89708802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44997282
  PAW double counting   =     71706.41674097   -73337.25537431
  entropy T*S    EENTRO =        -0.00125588
  eigenvalues    EBANDS =     -8457.71112929
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37630118 eV

  energy without entropy =    -1143.37504530  energy(sigma->0) =    -1143.37567324


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    1.3968: real time    1.3971
    SETDIJ:  cpu time    0.0327: real time    0.0327
    TRIAL :  cpu time   10.0154: real time   10.0309
    CORREC:  cpu time    5.0365: real time    5.0708
    CHARGE:  cpu time    1.4096: real time    1.4226
    --------------------------------------------
      LOOP:  cpu time   17.8918: real time   17.9549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3624882E-04  (-0.5871793E-05)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3191912 magnetization      -0.9397337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.09364197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.45572780
  PAW double counting   =     71706.52763579   -73337.41374514
  entropy T*S    EENTRO =        -0.00124187
  eigenvalues    EBANDS =     -8457.47289693
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37633743 eV

  energy without entropy =    -1143.37509556  energy(sigma->0) =    -1143.37571650


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    1.4028: real time    1.4031
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   10.0017: real time   10.0040
    CORREC:  cpu time    5.0238: real time    5.0250
    CHARGE:  cpu time    1.3678: real time    1.3682
    --------------------------------------------
      LOOP:  cpu time   17.8297: real time   17.8340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5723305E-05  (-0.1023185E-04)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3188604 magnetization      -0.9395434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.17759475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.45639805
  PAW double counting   =     71706.56602594   -73337.45951817
  entropy T*S    EENTRO =        -0.00122962
  eigenvalues    EBANDS =     -8457.38225126
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37634315 eV

  energy without entropy =    -1143.37511354  energy(sigma->0) =    -1143.37572834


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time    1.3969: real time    1.3971
    SETDIJ:  cpu time    0.0314: real time    0.0314
    TRIAL :  cpu time   10.0029: real time   10.0052
    CORREC:  cpu time    4.9296: real time    4.9310
    CHARGE:  cpu time    1.4001: real time    1.4003
    --------------------------------------------
      LOOP:  cpu time   17.7616: real time   17.7659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1022862E-04  (-0.1979129E-04)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3177004 magnetization      -0.9394501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.25271882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.45405044
  PAW double counting   =     71706.57844570   -73337.46077284
  entropy T*S    EENTRO =        -0.00125050
  eigenvalues    EBANDS =     -8457.31596714
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37635338 eV

  energy without entropy =    -1143.37510288  energy(sigma->0) =    -1143.37572813


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------


    POTLOK:  cpu time    1.4233: real time    1.4241
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time   10.0327: real time   10.0351
    CORREC:  cpu time    4.9637: real time    4.9650
    CHARGE:  cpu time    1.3921: real time    1.3924
    --------------------------------------------
      LOOP:  cpu time   17.8454: real time   17.8498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1979874E-04  (-0.3211604E-05)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3174671 magnetization      -0.9395165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.19958040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44688348
  PAW double counting   =     71706.50052275   -73337.33988313
  entropy T*S    EENTRO =        -0.00126555
  eigenvalues    EBANDS =     -8457.40490428
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37637318 eV

  energy without entropy =    -1143.37510763  energy(sigma->0) =    -1143.37574040


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------


    POTLOK:  cpu time    1.4496: real time    1.4500
    SETDIJ:  cpu time    0.0327: real time    0.0327
    TRIAL :  cpu time    9.9883: real time    9.9906
    CORREC:  cpu time    5.0162: real time    5.0175
    CHARGE:  cpu time    1.3691: real time    1.3693
    --------------------------------------------
      LOOP:  cpu time   17.8564: real time   17.8607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3344445E-05  (-0.1369988E-05)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3174887 magnetization      -0.9395885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.14498180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44554183
  PAW double counting   =     71706.46801260   -73337.29835892
  entropy T*S    EENTRO =        -0.00127627
  eigenvalues    EBANDS =     -8457.46716359
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37637652 eV

  energy without entropy =    -1143.37510026  energy(sigma->0) =    -1143.37573839


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------


    POTLOK:  cpu time    1.6752: real time    1.6756
    SETDIJ:  cpu time    0.0320: real time    0.0319
    TRIAL :  cpu time   10.0451: real time   10.0475
    CORREC:  cpu time    5.0020: real time    5.0033
    CHARGE:  cpu time    1.3853: real time    1.3856
    --------------------------------------------
      LOOP:  cpu time   18.1403: real time   18.1447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387496E-05  (-0.4468253E-05)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3179878 magnetization      -0.9397252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.11491105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44566168
  PAW double counting   =     71706.45864987   -73337.28983464
  entropy T*S    EENTRO =        -0.00129222
  eigenvalues    EBANDS =     -8457.49650641
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37637791 eV

  energy without entropy =    -1143.37508569  energy(sigma->0) =    -1143.37573180


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------


    POTLOK:  cpu time    1.4211: real time    1.4216
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time    9.9064: real time    9.9088
    CORREC:  cpu time    4.8052: real time    4.8063
    CHARGE:  cpu time    1.4004: real time    1.4008
    --------------------------------------------
      LOOP:  cpu time   17.5664: real time   17.5708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4461457E-05  (-0.2627245E-05)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3183757 magnetization      -0.9397355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.11888846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44829257
  PAW double counting   =     71706.49266928   -73337.34397174
  entropy T*S    EENTRO =        -0.00129038
  eigenvalues    EBANDS =     -8457.47503070
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37638237 eV

  energy without entropy =    -1143.37509199  energy(sigma->0) =    -1143.37573718


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------


    POTLOK:  cpu time    1.4191: real time    1.4200
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time   10.0097: real time   10.0122
    CORREC:  cpu time    4.9507: real time    4.9517
    CHARGE:  cpu time    1.3695: real time    1.3700
    --------------------------------------------
      LOOP:  cpu time   17.7849: real time   17.7894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2639397E-05  (-0.7398332E-06)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3184487 magnetization      -0.9397162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.16773586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.45030573
  PAW double counting   =     71706.53710252   -73337.40417936
  entropy T*S    EENTRO =        -0.00128607
  eigenvalues    EBANDS =     -8457.41242656
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37638501 eV

  energy without entropy =    -1143.37509894  energy(sigma->0) =    -1143.37574198


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




----------------------------------------- Iteration    1(  44)  ---------------------------------------


    POTLOK:  cpu time    1.5071: real time    1.5102
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    9.8810: real time    9.8833
    CORREC:  cpu time    4.8266: real time    4.8376
    CHARGE:  cpu time    1.3898: real time    1.3902
    --------------------------------------------
      LOOP:  cpu time   17.6380: real time   17.6548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7362032E-06  (-0.1822600E-05)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3183484 magnetization      -0.9397361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.18851713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.45068732
  PAW double counting   =     71706.55256476   -73337.42262741
  entropy T*S    EENTRO =        -0.00128478
  eigenvalues    EBANDS =     -8457.38904612
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37638575 eV

  energy without entropy =    -1143.37510097  energy(sigma->0) =    -1143.37574336


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




----------------------------------------- Iteration    1(  45)  ---------------------------------------


    POTLOK:  cpu time    1.4820: real time    1.4822
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    9.9067: real time    9.9089
    CORREC:  cpu time    4.8548: real time    4.8562
    CHARGE:  cpu time    1.3728: real time    1.3731
    --------------------------------------------
      LOOP:  cpu time   17.6499: real time   17.6584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820146E-05  (-0.1696683E-05)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3181275 magnetization      -0.9398208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.17350783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.45024601
  PAW double counting   =     71706.55588888   -73337.42169646
  entropy T*S    EENTRO =        -0.00129371
  eigenvalues    EBANDS =     -8457.40787229
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37638757 eV

  energy without entropy =    -1143.37509386  energy(sigma->0) =    -1143.37574071


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




----------------------------------------- Iteration    1(  46)  ---------------------------------------


    POTLOK:  cpu time    1.4411: real time    1.4415
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time    9.9220: real time    9.9244
    CORREC:  cpu time    4.9835: real time    4.9850
    CHARGE:  cpu time    1.3691: real time    1.3693
    --------------------------------------------
      LOOP:  cpu time   17.7494: real time   17.7539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1704277E-05  (-0.3266443E-06)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3180571 magnetization      -0.9398544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.11286763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44921230
  PAW double counting   =     71706.53514401   -73337.39167100
  entropy T*S    EENTRO =        -0.00129852
  eigenvalues    EBANDS =     -8457.47675215
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37638927 eV

  energy without entropy =    -1143.37509075  energy(sigma->0) =    -1143.37574001


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




----------------------------------------- Iteration    1(  47)  ---------------------------------------


    POTLOK:  cpu time    1.4732: real time    1.4736
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time    9.8366: real time    9.8390
    CORREC:  cpu time    4.8408: real time    4.8418
    CHARGE:  cpu time    1.3711: real time    1.3716
    --------------------------------------------
      LOOP:  cpu time   17.5558: real time   17.5601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3304012E-06  (-0.5858737E-06)
 number of electron     713.9999992 magnetization      -2.0000000
 augmentation part       96.3179702 magnetization      -0.9398841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       348.98822505
  Ewald energy   TEWEN  =     72485.48164129
  -Hartree energ DENC   =   -110384.09131476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2760.44887223
  PAW double counting   =     71706.52588629   -73337.37949168
  entropy T*S    EENTRO =        -0.00130461
  eigenvalues    EBANDS =     -8457.50088206
  atomic energy  EATOM  =     43734.15197257
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37638960 eV

  energy without entropy =    -1143.37508499  energy(sigma->0) =    -1143.37573730


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


  average scaling for gradient   0.6757


 average (electrostatic) potential at core
  the test charge radii are     0.9521  0.9430  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.8491       2 -41.8043       3 -41.8491       4 -41.8042       5 -41.9009
       6 -41.9996       7 -75.1270       8 -73.1546       9 -73.2385      10 -73.1864
      11 -41.3344      12 -41.3141      13 -41.3500      14 -41.5858      15 -41.6301
      16 -41.6144      17 -41.3109      18 -41.2755      19 -41.2735      20 -41.2535
      21 -41.6299      22 -41.6144      23 -41.6401      24 -41.5907      25 -41.3499
      26 -41.5859      27 -41.4052      28 -41.6108      29 -41.3343      30 -41.3142
      31 -41.2735      32 -41.2537      33 -41.3108      34 -41.2755      35 -58.8542
      36 -58.8364      37 -58.8281      38 -58.7895      39 -58.8180      40 -58.8010
      41 -58.8515      42 -58.8218      43 -58.8565      44 -58.8400      45 -58.8180
      46 -58.8010      47 -58.8065      48 -58.7683      49 -58.8282      50 -58.7895
      51 -58.8244      52 -58.7718      53 -58.8542      54 -58.8364      55 -58.8565
      56 -58.8400      57 -58.8515      58 -58.8218      59 -58.1228      60 -58.1088
      61 -58.1130      62 -58.1801      63 -58.2070      64 -58.1962      65 -58.0960
      66 -58.0841      67 -58.0724      68 -58.0595      69 -58.2069      70 -58.1962
      71 -58.2157      72 -58.1942      73 -58.1130      74 -58.1802      75 -58.1527
      76 -58.2067      77 -58.1228      78 -58.1088      79 -58.0725      80 -58.0595
      81 -58.0960      82 -58.0841      83 -59.7601      84 -59.7484      85 -59.7247
      86 -59.7371      87 -59.7680      88 -59.7573      89 -59.7320      90 -59.7193
      91 -59.7123      92 -59.7017      93 -59.7679      94 -59.7573      95 -59.7757
      96 -59.7570      97 -59.7247      98 -59.7371      99 -59.7614     100 -59.7669
     101 -59.7601     102 -59.7484     103 -59.7123     104 -59.7017     105 -59.7321
     106 -59.7193     107 -73.6203     108 -73.5933     109 -73.6824     110 -73.6669
     111 -73.7107     112 -73.6831     113 -73.6666     114 -73.5846     115 -73.7189
     116 -73.6952     117 -73.7107     118 -73.6829     119 -73.6554     120 -73.5694
     121 -73.6827     122 -73.6669     123 -73.6028     124 -73.5606     125 -73.6203
     126 -73.5933     127 -73.7189     128 -73.6952     129 -73.6666     130 -73.5847
     131 -74.1881     132 -74.1749     133 -74.2740     134 -74.1606     135 -74.3044
     136 -74.2951     137 -74.1880     138 -74.1748     139 -74.1540     140 -74.0275
     141 -74.2740     142 -74.1607     143 -97.8434     144 -97.7954     145 -97.8433
     146 -97.7953     147 -81.2169     148 -81.2172     149 -81.1468     150 -81.1841
     151 -81.1448     152 -81.1448     153 -81.2171     154 -81.2168     155 -81.2062
     156 -81.2415     157 -81.1468     158 -81.1842     159 -78.6940
 
 
 
 E-fermi :  -3.3610     XC(G=0):  -2.6404     alpha+bet : -1.8106


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1711      1.00000
      2     -27.1708      1.00000
      3     -27.1547      1.00000
      4     -27.0953      1.00000
      5     -27.0935      1.00000
      6     -27.0935      1.00000
      7     -26.5407      1.00000
      8     -26.5016      1.00000
      9     -26.4695      1.00000
     10     -26.4446      1.00000
     11     -26.4204      1.00000
     12     -26.3944      1.00000
     13     -26.3932      1.00000
     14     -26.3711      1.00000
     15     -26.3498      1.00000
     16     -26.3365      1.00000
     17     -26.3245      1.00000
     18     -26.2967      1.00000
     19     -26.2965      1.00000
     20     -26.2815      1.00000
     21     -26.2155      1.00000
     22     -26.2148      1.00000
     23     -26.2147      1.00000
     24     -26.2113      1.00000
     25     -21.3764      1.00000
     26     -21.3475      1.00000
     27     -21.3398      1.00000
     28     -21.3069      1.00000
     29     -21.3064      1.00000
     30     -21.2585      1.00000
     31     -21.2504      1.00000
     32     -21.2191      1.00000
     33     -21.2106      1.00000
     34     -21.1855      1.00000
     35     -21.1777      1.00000
     36     -21.1493      1.00000
     37     -21.0924      1.00000
     38     -21.0840      1.00000
     39     -21.0670      1.00000
     40     -21.0426      1.00000
     41     -21.0320      1.00000
     42     -21.0307      1.00000
     43     -20.4842      1.00000
     44     -20.4567      1.00000
     45     -20.4421      1.00000
     46     -20.4307      1.00000
     47     -20.4154      1.00000
     48     -20.4120      1.00000
     49     -19.6566      1.00000
     50     -18.9415      1.00000
     51     -18.8531      1.00000
     52     -18.8529      1.00000
     53     -18.8405      1.00000
     54     -18.8121      1.00000
     55     -18.7981      1.00000
     56     -18.5690      1.00000
     57     -18.5640      1.00000
     58     -18.5576      1.00000
     59     -18.4981      1.00000
     60     -18.4957      1.00000
     61     -18.4863      1.00000
     62     -17.9661      1.00000
     63     -17.8609      1.00000
     64     -17.8557      1.00000
     65     -17.8476      1.00000
     66     -17.8157      1.00000
     67     -17.8088      1.00000
     68     -17.5853      1.00000
     69     -17.5742      1.00000
     70     -17.5674      1.00000
     71     -17.5238      1.00000
     72     -17.5237      1.00000
     73     -17.5043      1.00000
     74     -17.4425      1.00000
     75     -17.4380      1.00000
     76     -17.3961      1.00000
     77     -17.3918      1.00000
     78     -15.7336      1.00000
     79     -15.7160      1.00000
     80     -15.7089      1.00000
     81     -15.6833      1.00000
     82     -15.6498      1.00000
     83     -15.6331      1.00000
     84     -15.6192      1.00000
     85     -15.6145      1.00000
     86     -15.6065      1.00000
     87     -15.6007      1.00000
     88     -15.5714      1.00000
     89     -15.5682      1.00000
     90     -15.4397      1.00000
     91     -15.4072      1.00000
     92     -15.4066      1.00000
     93     -15.3625      1.00000
     94     -15.3453      1.00000
     95     -15.3328      1.00000
     96     -14.2397      1.00000
     97     -14.2255      1.00000
     98     -14.1942      1.00000
     99     -14.1147      1.00000
    100     -14.0895      1.00000
    101     -14.0722      1.00000
    102     -14.0653      1.00000
    103     -14.0563      1.00000
    104     -14.0509      1.00000
    105     -14.0328      1.00000
    106     -14.0063      1.00000
    107     -14.0035      1.00000
    108     -13.9190      1.00000
    109     -13.7996      1.00000
    110     -13.7946      1.00000
    111     -13.7773      1.00000
    112     -13.7309      1.00000
    113     -13.7067      1.00000
    114     -13.2440      1.00000
    115     -13.2310      1.00000
    116     -13.2008      1.00000
    117     -13.1546      1.00000
    118     -13.1016      1.00000
    119     -13.0771      1.00000
    120     -13.0734      1.00000
    121     -13.0334      1.00000
    122     -13.0290      1.00000
    123     -13.0083      1.00000
    124     -12.9531      1.00000
    125     -12.9297      1.00000
    126     -12.6505      1.00000
    127     -12.2928      1.00000
    128     -12.2769      1.00000
    129     -12.2707      1.00000
    130     -12.2200      1.00000
    131     -12.2174      1.00000
    132     -11.7723      1.00000
    133     -11.2969      1.00000
    134     -11.2929      1.00000
    135     -11.2871      1.00000
    136     -11.2109      1.00000
    137     -11.1875      1.00000
    138     -11.1633      1.00000
    139     -11.0427      1.00000
    140     -11.0243      1.00000
    141     -11.0205      1.00000
    142     -11.0111      1.00000
    143     -10.9876      1.00000
    144     -10.9855      1.00000
    145     -10.9343      1.00000
    146     -10.9098      1.00000
    147     -10.9073      1.00000
    148     -10.8998      1.00000
    149     -10.8675      1.00000
    150     -10.8435      1.00000
    151     -10.7866      1.00000
    152     -10.7700      1.00000
    153     -10.7392      1.00000
    154     -10.7390      1.00000
    155     -10.7291      1.00000
    156     -10.6713      1.00000
    157     -10.6700      1.00000
    158     -10.6541      1.00000
    159     -10.5652      1.00000
    160     -10.5628      1.00000
    161     -10.5535      1.00000
    162     -10.5405      1.00000
    163     -10.5282      1.00000
    164     -10.5106      1.00000
    165     -10.3472      1.00000
    166     -10.3437      1.00000
    167     -10.3133      1.00000
    168     -10.1921      1.00000
    169     -10.1871      1.00000
    170     -10.1854      1.00000
    171     -10.1288      1.00000
    172     -10.1178      1.00000
    173     -10.1142      1.00000
    174     -10.0899      1.00000
    175     -10.0827      1.00000
    176     -10.0800      1.00000
    177     -10.0598      1.00000
    178     -10.0540      1.00000
    179     -10.0491      1.00000
    180     -10.0291      1.00000
    181     -10.0184      1.00000
    182      -9.9724      1.00000
    183      -9.9696      1.00000
    184      -9.9573      1.00000
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    188      -9.8299      1.00000
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    192      -9.6229      1.00000
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    356      -3.3739      0.95649
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    375      -0.0569      0.00000
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    389       0.4708      0.00000
    390       0.4980      0.00000
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    392       0.5691      0.00000
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    394       0.8016      0.00000
    395       0.8260      0.00000
    396       0.8741      0.00000
    397       0.9108      0.00000
    398       0.9298      0.00000
    399       0.9583      0.00000
    400       1.0912      0.00000
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    402       1.1801      0.00000
    403       1.1802      0.00000
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    437       2.1950      0.00000
    438       2.2399      0.00000
    439       2.2657      0.00000
    440       2.2739      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1711      1.00000
      2     -27.1709      1.00000
      3     -27.1547      1.00000
      4     -27.0953      1.00000
      5     -27.0935      1.00000
      6     -27.0935      1.00000
      7     -26.5442      1.00000
      8     -26.5016      1.00000
      9     -26.4809      1.00000
     10     -26.4587      1.00000
     11     -26.4227      1.00000
     12     -26.3952      1.00000
     13     -26.3947      1.00000
     14     -26.3715      1.00000
     15     -26.3535      1.00000
     16     -26.3502      1.00000
     17     -26.3249      1.00000
     18     -26.2968      1.00000
     19     -26.2966      1.00000
     20     -26.2816      1.00000
     21     -26.2155      1.00000
     22     -26.2147      1.00000
     23     -26.2147      1.00000
     24     -26.2122      1.00000
     25     -21.4625      1.00000
     26     -21.3802      1.00000
     27     -21.3477      1.00000
     28     -21.3423      1.00000
     29     -21.3070      1.00000
     30     -21.3050      1.00000
     31     -21.2594      1.00000
     32     -21.2527      1.00000
     33     -21.2317      1.00000
     34     -21.2196      1.00000
     35     -21.2039      1.00000
     36     -21.1862      1.00000
     37     -21.1511      1.00000
     38     -21.0926      1.00000
     39     -21.0840      1.00000
     40     -21.0678      1.00000
     41     -21.0429      1.00000
     42     -21.0324      1.00000
     43     -21.0316      1.00000
     44     -20.4845      1.00000
     45     -20.4569      1.00000
     46     -20.4423      1.00000
     47     -20.4319      1.00000
     48     -20.4169      1.00000
     49     -20.4136      1.00000
     50     -18.9425      1.00000
     51     -18.8536      1.00000
     52     -18.8533      1.00000
     53     -18.8427      1.00000
     54     -18.8144      1.00000
     55     -18.8008      1.00000
     56     -18.5692      1.00000
     57     -18.5641      1.00000
     58     -18.5586      1.00000
     59     -18.4990      1.00000
     60     -18.4964      1.00000
     61     -18.4865      1.00000
     62     -17.9672      1.00000
     63     -17.8616      1.00000
     64     -17.8562      1.00000
     65     -17.8496      1.00000
     66     -17.8180      1.00000
     67     -17.8115      1.00000
     68     -17.5858      1.00000
     69     -17.5744      1.00000
     70     -17.5690      1.00000
     71     -17.5255      1.00000
     72     -17.5245      1.00000
     73     -17.5052      1.00000
     74     -17.4428      1.00000
     75     -17.4382      1.00000
     76     -17.3961      1.00000
     77     -17.3918      1.00000
     78     -15.7350      1.00000
     79     -15.7164      1.00000
     80     -15.7093      1.00000
     81     -15.6861      1.00000
     82     -15.6500      1.00000
     83     -15.6355      1.00000
     84     -15.6214      1.00000
     85     -15.6152      1.00000
     86     -15.6073      1.00000
     87     -15.6027      1.00000
     88     -15.5740      1.00000
     89     -15.5712      1.00000
     90     -15.4401      1.00000
     91     -15.4073      1.00000
     92     -15.4073      1.00000
     93     -15.3633      1.00000
     94     -15.3463      1.00000
     95     -15.3330      1.00000
     96     -14.2409      1.00000
     97     -14.2271      1.00000
     98     -14.1998      1.00000
     99     -14.1171      1.00000
    100     -14.0898      1.00000
    101     -14.0726      1.00000
    102     -14.0687      1.00000
    103     -14.0611      1.00000
    104     -14.0562      1.00000
    105     -14.0356      1.00000
    106     -14.0103      1.00000
    107     -14.0051      1.00000
    108     -13.9230      1.00000
    109     -13.8011      1.00000
    110     -13.7983      1.00000
    111     -13.7862      1.00000
    112     -13.7399      1.00000
    113     -13.7185      1.00000
    114     -13.2450      1.00000
    115     -13.2324      1.00000
    116     -13.2060      1.00000
    117     -13.1578      1.00000
    118     -13.1018      1.00000
    119     -13.0815      1.00000
    120     -13.0783      1.00000
    121     -13.0362      1.00000
    122     -13.0305      1.00000
    123     -13.0160      1.00000
    124     -12.9611      1.00000
    125     -12.9407      1.00000
    126     -12.6536      1.00000
    127     -12.2943      1.00000
    128     -12.2793      1.00000
    129     -12.2738      1.00000
    130     -12.2239      1.00000
    131     -12.2211      1.00000
    132     -11.7749      1.00000
    133     -11.3002      1.00000
    134     -11.2962      1.00000
    135     -11.2904      1.00000
    136     -11.2154      1.00000
    137     -11.1953      1.00000
    138     -11.1655      1.00000
    139     -11.0460      1.00000
    140     -11.0277      1.00000
    141     -11.0238      1.00000
    142     -11.0126      1.00000
    143     -10.9892      1.00000
    144     -10.9867      1.00000
    145     -10.9356      1.00000
    146     -10.9179      1.00000
    147     -10.9085      1.00000
    148     -10.9010      1.00000
    149     -10.8773      1.00000
    150     -10.8462      1.00000
    151     -10.7938      1.00000
    152     -10.7738      1.00000
    153     -10.7401      1.00000
    154     -10.7399      1.00000
    155     -10.7319      1.00000
    156     -10.6739      1.00000
    157     -10.6708      1.00000
    158     -10.6558      1.00000
    159     -10.5680      1.00000
    160     -10.5636      1.00000
    161     -10.5568      1.00000
    162     -10.5409      1.00000
    163     -10.5310      1.00000
    164     -10.5139      1.00000
    165     -10.3487      1.00000
    166     -10.3454      1.00000
    167     -10.3163      1.00000
    168     -10.1929      1.00000
    169     -10.1873      1.00000
    170     -10.1855      1.00000
    171     -10.1295      1.00000
    172     -10.1200      1.00000
    173     -10.1151      1.00000
    174     -10.0919      1.00000
    175     -10.0831      1.00000
    176     -10.0805      1.00000
    177     -10.0600      1.00000
    178     -10.0541      1.00000
    179     -10.0491      1.00000
    180     -10.0308      1.00000
    181     -10.0209      1.00000
    182      -9.9751      1.00000
    183      -9.9727      1.00000
    184      -9.9575      1.00000
    185      -9.8976      1.00000
    186      -9.8468      1.00000
    187      -9.8328      1.00000
    188      -9.8308      1.00000
    189      -9.7786      1.00000
    190      -9.7340      1.00000
    191      -9.7235      1.00000
    192      -9.6318      1.00000
    193      -9.6217      1.00000
    194      -9.6121      1.00000
    195      -9.5276      1.00000
    196      -9.5181      1.00000
    197      -9.5057      1.00000
    198      -9.4857      1.00000
    199      -9.4702      1.00000
    200      -9.4667      1.00000
    201      -9.4592      1.00000
    202      -9.4502      1.00000
    203      -9.4346      1.00000
    204      -9.4340      1.00000
    205      -9.3907      1.00000
    206      -9.3850      1.00000
    207      -9.3781      1.00000
    208      -9.3707      1.00000
    209      -9.3680      1.00000
    210      -9.3387      1.00000
    211      -9.3319      1.00000
    212      -9.3262      1.00000
    213      -9.3209      1.00000
    214      -9.3056      1.00000
    215      -9.2724      1.00000
    216      -9.2533      1.00000
    217      -9.2505      1.00000
    218      -9.2414      1.00000
    219      -9.2326      1.00000
    220      -9.2247      1.00000
    221      -9.2201      1.00000
    222      -9.2194      1.00000
    223      -9.2156      1.00000
    224      -9.2129      1.00000
    225      -9.2060      1.00000
    226      -9.1647      1.00000
    227      -9.1525      1.00000
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    229      -9.1413      1.00000
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    235      -8.9552      1.00000
    236      -8.9188      1.00000
    237      -8.7635      1.00000
    238      -8.7015      1.00000
    239      -8.5609      1.00000
    240      -8.4502      1.00000
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    242      -8.3679      1.00000
    243      -8.3334      1.00000
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    246      -8.2254      1.00000
    247      -8.2095      1.00000
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    250      -8.1696      1.00000
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    254      -7.9958      1.00000
    255      -7.9308      1.00000
    256      -7.9269      1.00000
    257      -7.8346      1.00000
    258      -7.8266      1.00000
    259      -7.8174      1.00000
    260      -7.7086      1.00000
    261      -7.6679      1.00000
    262      -7.5938      1.00000
    263      -7.5596      1.00000
    264      -7.4922      1.00000
    265      -7.3699      1.00000
    266      -7.3342      1.00000
    267      -7.3003      1.00000
    268      -7.2953      1.00000
    269      -7.2913      1.00000
    270      -7.2803      1.00000
    271      -7.1828      1.00000
    272      -7.1789      1.00000
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    274      -7.1621      1.00000
    275      -7.1243      1.00000
    276      -7.0902      1.00000
    277      -7.0863      1.00000
    278      -7.0725      1.00000
    279      -7.0453      1.00000
    280      -7.0362      1.00000
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    282      -6.9922      1.00000
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    286      -6.8809      1.00000
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    288      -6.8726      1.00000
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    290      -6.7528      1.00000
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    292      -6.6837      1.00000
    293      -6.6510      1.00000
    294      -6.6271      1.00000
    295      -6.5726      1.00000
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    297      -6.5307      1.00000
    298      -6.4582      1.00000
    299      -6.1021      1.00000
    300      -6.0456      1.00000
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    302      -5.9897      1.00000
    303      -5.9539      1.00000
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    315      -5.3752      1.00000
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    320      -5.0811      1.00000
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    326      -5.0264      1.00000
    327      -5.0204      1.00000
    328      -5.0177      1.00000
    329      -4.8602      1.00000
    330      -4.8469      1.00000
    331      -4.8086      1.00000
    332      -4.7937      1.00000
    333      -4.7451      1.00000
    334      -4.6099      1.00000
    335      -4.5875      1.00000
    336      -4.5672      1.00000
    337      -4.5177      1.00000
    338      -4.5006      1.00000
    339      -4.4848      1.00000
    340      -4.4744      1.00000
    341      -4.4641      1.00000
    342      -4.3997      1.00000
    343      -4.3823      1.00000
    344      -4.3803      1.00000
    345      -4.3606      1.00000
    346      -4.3387      1.00000
    347      -4.1361      1.00000
    348      -4.1320      1.00000
    349      -4.1109      1.00000
    350      -4.0571      1.00000
    351      -4.0377      1.00000
    352      -4.0284      1.00000
    353      -3.7020      1.00000
    354      -3.6217      1.00000
    355      -3.5979      1.00000
    356      -3.5970      1.00000
    357      -3.5176      1.00000
    358      -3.4023      1.00000
    359      -1.4518      0.00000
    360      -1.4205      0.00000
    361      -1.3989      0.00000
    362      -1.2827      0.00000
    363      -1.2594      0.00000
    364      -1.2440      0.00000
    365      -1.2121      0.00000
    366      -1.1855      0.00000
    367      -1.1749      0.00000
    368      -1.0925      0.00000
    369      -1.0599      0.00000
    370      -1.0478      0.00000
    371      -0.2924      0.00000
    372      -0.2818      0.00000
    373      -0.1135      0.00000
    374      -0.0684      0.00000
    375      -0.0577      0.00000
    376      -0.0371      0.00000
    377      -0.0197      0.00000
    378      -0.0143      0.00000
    379       0.0553      0.00000
    380       0.1105      0.00000
    381       0.1296      0.00000
    382       0.1486      0.00000
    383       0.2004      0.00000
    384       0.2154      0.00000
    385       0.2394      0.00000
    386       0.3761      0.00000
    387       0.4076      0.00000
    388       0.4192      0.00000
    389       0.4666      0.00000
    390       0.4917      0.00000
    391       0.5111      0.00000
    392       0.5682      0.00000
    393       0.7932      0.00000
    394       0.8014      0.00000
    395       0.8247      0.00000
    396       0.8722      0.00000
    397       0.9108      0.00000
    398       0.9297      0.00000
    399       0.9581      0.00000
    400       1.0910      0.00000
    401       1.1562      0.00000
    402       1.1783      0.00000
    403       1.1792      0.00000
    404       1.1894      0.00000
    405       1.2235      0.00000
    406       1.2394      0.00000
    407       1.2414      0.00000
    408       1.2684      0.00000
    409       1.2692      0.00000
    410       1.2905      0.00000
    411       1.2944      0.00000
    412       1.3026      0.00000
    413       1.3280      0.00000
    414       1.3611      0.00000
    415       1.3681      0.00000
    416       1.5229      0.00000
    417       1.5783      0.00000
    418       1.6245      0.00000
    419       1.6562      0.00000
    420       1.6678      0.00000
    421       1.7068      0.00000
    422       1.7305      0.00000
    423       1.7416      0.00000
    424       1.7770      0.00000
    425       1.8072      0.00000
    426       1.8364      0.00000
    427       1.8900      0.00000
    428       1.9449      0.00000
    429       1.9493      0.00000
    430       1.9805      0.00000
    431       1.9852      0.00000
    432       2.0160      0.00000
    433       2.0346      0.00000
    434       2.0815      0.00000
    435       2.1476      0.00000
    436       2.1642      0.00000
    437       2.1949      0.00000
    438       2.2275      0.00000
    439       2.2664      0.00000
    440       2.2858      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
-14.325   0.001  -0.001   0.001  -0.000 -14.437   0.001  -0.001
  0.001 -14.337   0.009   0.000  -0.002   0.001 -14.448   0.009
 -0.001   0.009 -14.337   0.001   0.004  -0.001   0.009 -14.448
  0.001   0.000   0.001 -14.349   0.002   0.001   0.000   0.001
 -0.000  -0.002   0.004   0.002 -14.342  -0.000  -0.001   0.004
-14.437   0.001  -0.001   0.001  -0.000 -14.488   0.001  -0.001
  0.001 -14.448   0.009   0.000  -0.001   0.001 -14.499   0.008
 -0.001   0.009 -14.448   0.001   0.004  -0.001   0.008 -14.498
  0.001   0.000   0.001 -14.459   0.002   0.001   0.000   0.001
 -0.000  -0.001   0.004   0.002 -14.452  -0.000  -0.001   0.003
 -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   0.001  -0.000
  0.001   0.002   0.001  -0.000  -0.001   0.001   0.002   0.001
 -0.000  -0.002  -0.003   0.001  -0.000  -0.000  -0.002  -0.002
 -0.005  -0.000  -0.001   0.002   0.001  -0.004  -0.000  -0.001
  0.001   0.002   0.002  -0.000   0.000   0.001   0.001   0.002
 -0.000  -0.003  -0.003   0.001  -0.000  -0.000  -0.003  -0.002
 -0.006  -0.000  -0.001   0.001   0.001  -0.005  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
-14.326   0.001  -0.001   0.001  -0.000 -14.437   0.001  -0.001
  0.001 -14.337   0.009   0.000  -0.001   0.001 -14.448   0.009
 -0.001   0.009 -14.337   0.001   0.004  -0.001   0.009 -14.448
  0.001   0.000   0.001 -14.349   0.002   0.001   0.000   0.001
 -0.000  -0.001   0.004   0.002 -14.342  -0.000  -0.001   0.004
-14.437   0.001  -0.001   0.001  -0.000 -14.488   0.001  -0.001
  0.001 -14.448   0.009   0.000  -0.001   0.001 -14.499   0.008
 -0.001   0.009 -14.448   0.001   0.004  -0.001   0.008 -14.498
  0.001   0.000   0.001 -14.459   0.002   0.001   0.000   0.001
 -0.000  -0.001   0.004   0.002 -14.452  -0.000  -0.001   0.003
 -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   0.001  -0.000
  0.001   0.002   0.001  -0.000  -0.001   0.001   0.002   0.001
 -0.000  -0.002  -0.003   0.001  -0.000  -0.000  -0.002  -0.002
 -0.005  -0.000  -0.001   0.002   0.001  -0.004  -0.000  -0.001
  0.001   0.002   0.002  -0.000   0.000   0.001   0.001   0.002
 -0.000  -0.003  -0.003   0.001  -0.000  -0.000  -0.003  -0.002
 -0.006  -0.000  -0.001   0.001   0.001  -0.005  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  5.325   0.009  -0.025  -1.017  -0.081  -3.268  -0.010   0.021   0.979   0.078   0.013  -0.004  -0.015  -0.009  -0.884   0.003
  0.009   3.516   0.911  -0.036  -0.685  -0.010  -1.548  -0.865   0.035   0.715  -0.294   0.049   0.584  -0.173  -0.012  -0.102
 -0.025   0.911   5.242  -0.022   0.023   0.021  -0.864  -3.188   0.022  -0.063   0.218  -0.038  -0.014  -0.930   0.001  -0.003
 -1.017  -0.036  -0.022   2.984   0.054   0.979   0.035   0.022  -0.986  -0.052  -0.024   0.006  -0.011   0.016   0.404   0.002
 -0.081  -0.685   0.023   0.054   3.465   0.078   0.714  -0.063  -0.053  -1.532   0.441  -0.075  -0.735  -0.090   0.041   0.124
 -3.268  -0.010   0.021   0.979   0.078   3.209   0.010  -0.018  -0.940  -0.075  -0.014   0.004   0.014   0.009   0.846  -0.003
 -0.010  -1.548  -0.864   0.035   0.714   0.010   1.577   0.820  -0.035  -0.742   0.298  -0.061  -0.565   0.161   0.012   0.114
  0.021  -0.865  -3.188   0.022  -0.063  -0.018   0.820   3.131  -0.021   0.102  -0.221   0.047   0.018   0.890   0.000   0.001
  0.979   0.035   0.022  -0.986  -0.053  -0.940  -0.035  -0.021   0.983   0.051   0.024  -0.007   0.011  -0.016  -0.388  -0.002
  0.078   0.715  -0.063  -0.052  -1.532  -0.075  -0.742   0.102   0.051   1.594  -0.446   0.093   0.714   0.089  -0.039  -0.141
  0.013  -0.294   0.218  -0.024   0.441  -0.014   0.298  -0.221   0.024  -0.446   2.821  -0.788   0.058   0.013  -0.011  -0.028
 -0.004   0.049  -0.038   0.006  -0.075   0.004  -0.061   0.047  -0.007   0.093  -0.788   0.243  -0.044  -0.013   0.004   0.011
 -0.015   0.584  -0.014  -0.011  -0.735   0.014  -0.565   0.018   0.011   0.714   0.058  -0.044   0.505   0.035  -0.002  -0.104
 -0.009  -0.173  -0.930   0.016  -0.090   0.009   0.161   0.890  -0.016   0.089   0.013  -0.013   0.035   0.405   0.004  -0.007
 -0.884  -0.012   0.001   0.404   0.041   0.846   0.012   0.000  -0.388  -0.039  -0.011   0.004  -0.002   0.004   0.399   0.000
  0.003  -0.102  -0.003   0.002   0.124  -0.003   0.114   0.001  -0.002  -0.141  -0.028   0.011  -0.104  -0.007   0.000   0.025
  0.002   0.039   0.174  -0.003   0.015  -0.002  -0.039  -0.189   0.003  -0.017  -0.007   0.003  -0.007  -0.084  -0.001   0.002
  0.170   0.002   0.000  -0.072  -0.006  -0.182  -0.002  -0.000   0.080   0.007   0.004  -0.001   0.000  -0.001  -0.083  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000   0.001   0.001  -0.001   0.001  -0.000  -0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000  -0.001  -0.001   0.002  -0.001   0.000   0.001   0.001  -0.002  -0.000  -0.000  -0.000   0.000  -0.001   0.000
 -0.001   0.001   0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.002   0.001   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.001  -0.000  -0.000  -0.001   0.001  -0.001   0.000   0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.001   0.001  -0.002   0.001  -0.000  -0.001  -0.001   0.002   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.001  -0.001  -0.000  -0.002   0.001  -0.001   0.001   0.000   0.002  -0.001  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000   0.000   0.001  -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        0.479   0.521   9.853  10.853
  2        0.478   0.520   9.854  10.852
  3        0.479   0.521   9.853  10.853
  4        0.478   0.520   9.854  10.852
  5        0.376   0.376   9.868  10.620
  6        0.367   0.352   9.860  10.578
  7        0.421   0.519   9.022   9.963
  8        0.368   0.367   9.294  10.029
  9        0.373   0.380   9.294  10.047
 10        0.373   0.378   9.293  10.044
 11        0.628   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.675
 13        0.629   0.047   0.000   0.676
 14        0.634   0.047   0.000   0.681
 15        0.634   0.047   0.000   0.681
 16        0.634   0.047   0.000   0.681
 17        0.627   0.048   0.000   0.675
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.634   0.047   0.000   0.681
 22        0.634   0.047   0.000   0.681
 23        0.634   0.047   0.000   0.681
 24        0.634   0.047   0.000   0.681
 25        0.629   0.047   0.000   0.676
 26        0.634   0.047   0.000   0.681
 27        0.630   0.047   0.000   0.677
 28        0.635   0.047   0.000   0.681
 29        0.628   0.048   0.000   0.676
 30        0.628   0.048   0.000   0.675
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.627   0.048   0.000   0.675
 34        0.628   0.048   0.000   0.676
 35        0.867   1.800   0.000   2.668
 36        0.867   1.800   0.000   2.667
 37        0.866   1.796   0.000   2.663
 38        0.867   1.803   0.000   2.671
 39        0.869   1.808   0.000   2.677
 40        0.869   1.807   0.000   2.676
 41        0.867   1.798   0.000   2.665
 42        0.866   1.797   0.000   2.663
 43        0.868   1.801   0.000   2.669
 44        0.868   1.800   0.000   2.668
 45        0.869   1.808   0.000   2.677
 46        0.869   1.807   0.000   2.676
 47        0.868   1.805   0.000   2.673
 48        0.867   1.804   0.000   2.671
 49        0.866   1.797   0.000   2.663
 50        0.867   1.803   0.000   2.670
 51        0.865   1.796   0.000   2.661
 52        0.867   1.803   0.000   2.669
 53        0.867   1.800   0.000   2.668
 54        0.867   1.800   0.000   2.667
 55        0.868   1.801   0.000   2.669
 56        0.868   1.800   0.000   2.668
 57        0.867   1.798   0.000   2.665
 58        0.866   1.797   0.000   2.663
 59        0.862   1.796   0.000   2.658
 60        0.862   1.796   0.000   2.658
 61        0.861   1.795   0.000   2.656
 62        0.861   1.798   0.000   2.660
 63        0.862   1.802   0.000   2.665
 64        0.862   1.801   0.000   2.664
 65        0.862   1.796   0.000   2.658
 66        0.861   1.794   0.000   2.655
 67        0.862   1.798   0.000   2.660
 68        0.862   1.798   0.000   2.660
 69        0.862   1.802   0.000   2.665
 70        0.862   1.801   0.000   2.664
 71        0.862   1.800   0.000   2.662
 72        0.862   1.798   0.000   2.659
 73        0.861   1.795   0.000   2.656
 74        0.861   1.798   0.000   2.660
 75        0.861   1.794   0.000   2.655
 76        0.861   1.797   0.000   2.658
 77        0.862   1.796   0.000   2.658
 78        0.862   1.796   0.000   2.658
 79        0.862   1.798   0.000   2.660
 80        0.862   1.798   0.000   2.660
 81        0.862   1.796   0.000   2.658
 82        0.861   1.794   0.000   2.655
 83        0.851   1.737   0.000   2.588
 84        0.851   1.737   0.000   2.588
 85        0.850   1.734   0.000   2.584
 86        0.851   1.737   0.000   2.587
 87        0.852   1.740   0.000   2.592
 88        0.852   1.740   0.000   2.591
 89        0.851   1.734   0.000   2.585
 90        0.851   1.734   0.000   2.584
 91        0.851   1.736   0.000   2.587
 92        0.851   1.736   0.000   2.587
 93        0.852   1.740   0.000   2.592
 94        0.852   1.740   0.000   2.591
 95        0.851   1.738   0.000   2.589
 96        0.851   1.738   0.000   2.589
 97        0.850   1.734   0.000   2.584
 98        0.851   1.737   0.000   2.587
 99        0.850   1.735   0.000   2.585
100        0.851   1.738   0.000   2.588
101        0.851   1.737   0.000   2.588
102        0.851   1.737   0.000   2.588
103        0.851   1.736   0.000   2.587
104        0.851   1.736   0.000   2.587
105        0.851   1.734   0.000   2.585
106        0.851   1.734   0.000   2.584
107        1.242   2.627   0.000   3.869
108        1.242   2.626   0.000   3.867
109        1.244   2.610   0.000   3.855
110        1.244   2.614   0.000   3.857
111        1.244   2.620   0.000   3.864
112        1.244   2.619   0.000   3.863
113        1.242   2.625   0.000   3.867
114        1.241   2.624   0.000   3.865
115        1.243   2.626   0.000   3.869
116        1.243   2.624   0.000   3.867
117        1.244   2.620   0.000   3.864
118        1.244   2.619   0.000   3.863
119        1.244   2.617   0.000   3.861
120        1.242   2.616   0.000   3.858
121        1.244   2.610   0.000   3.855
122        1.244   2.614   0.000   3.857
123        1.243   2.610   0.000   3.853
124        1.242   2.613   0.000   3.855
125        1.242   2.627   0.000   3.869
126        1.242   2.626   0.000   3.867
127        1.243   2.626   0.000   3.869
128        1.243   2.624   0.000   3.867
129        1.242   2.625   0.000   3.867
130        1.241   2.624   0.000   3.865
131        1.258   2.544   0.000   3.802
132        1.257   2.543   0.000   3.800
133        1.258   2.551   0.000   3.809
134        1.258   2.540   0.000   3.798
135        1.259   2.547   0.000   3.806
136        1.259   2.546   0.000   3.805
137        1.258   2.544   0.000   3.802
138        1.257   2.543   0.000   3.800
139        1.257   2.546   0.000   3.804
140        1.257   2.534   0.000   3.791
141        1.258   2.551   0.000   3.809
142        1.258   2.540   0.000   3.798
143        1.594   3.532   0.000   5.126
144        1.594   3.533   0.000   5.126
145        1.594   3.532   0.000   5.126
146        1.594   3.533   0.000   5.126
147        1.560   3.587   0.000   5.147
148        1.560   3.587   0.000   5.147
149        1.560   3.584   0.000   5.143
150        1.560   3.585   0.000   5.144
151        1.560   3.586   0.000   5.146
152        1.560   3.586   0.000   5.146
153        1.560   3.587   0.000   5.147
154        1.560   3.587   0.000   5.147
155        1.559   3.585   0.000   5.145
156        1.559   3.586   0.000   5.145
157        1.560   3.584   0.000   5.143
158        1.560   3.585   0.000   5.144
159        1.595   3.183   0.000   4.778
------------------------------------------------
tot      152.853 287.393  96.045 536.292
 


 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   0.000  -0.000  -0.000
  7        0.011   0.017  -0.655  -0.628
  8        0.000  -0.000  -0.016  -0.016
  9       -0.000  -0.001  -0.016  -0.017
 10        0.000  -0.000  -0.016  -0.017
 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        0.000  -0.000   0.000   0.000
 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       -0.001  -0.002   0.000  -0.002
 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       -0.001  -0.002   0.000  -0.002
 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       -0.001  -0.002   0.000  -0.002
 48        0.000  -0.000   0.000  -0.000
 49       -0.001  -0.002   0.000  -0.002
 50       -0.000  -0.000   0.000  -0.000
 51       -0.001  -0.002   0.000  -0.003
 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       -0.001  -0.002   0.000  -0.002
 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  -0.001   0.000  -0.001
 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  -0.001   0.000  -0.001
 74       -0.000  -0.000   0.000  -0.000
 75        0.000  -0.001   0.000  -0.001
 76       -0.000  -0.000   0.000  -0.000
 77       -0.000  -0.000   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  -0.001   0.000  -0.001
108       -0.000  -0.000   0.000  -0.000
109       -0.010  -0.035   0.000  -0.044
110       -0.000  -0.001   0.000  -0.001
111       -0.000  -0.000   0.000  -0.001
112       -0.000  -0.001   0.000  -0.001
113       -0.000  -0.001   0.000  -0.001
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  -0.001
118       -0.000  -0.001   0.000  -0.001
119        0.000  -0.004   0.000  -0.004
120       -0.000  -0.001   0.000  -0.001
121       -0.010  -0.035   0.000  -0.044
122       -0.000  -0.001   0.000  -0.001
123       -0.010  -0.039   0.000  -0.048
124       -0.000  -0.001   0.000  -0.001
125       -0.000  -0.001   0.000  -0.001
126       -0.000  -0.000   0.000  -0.000
127        0.000  -0.000   0.000  -0.000
128        0.000  -0.000   0.000  -0.000
129       -0.000  -0.001   0.000  -0.001
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       -0.001   0.002   0.000   0.001
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       -0.001   0.002   0.000   0.001
140        0.000   0.001   0.000   0.001
141       -0.001   0.002   0.000   0.001
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  -0.000   0.000  -0.000
153        0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157        0.000   0.000   0.000   0.000
158        0.000  -0.000   0.000  -0.000
159       -0.012  -0.902   0.000  -0.914
------------------------------------------------
tot       -0.040  -1.017  -0.704  -1.761
 
    FORLOC:  cpu time    0.3144: real time    0.3149
    FORNL :  cpu time    9.3799: real time    9.3851
    STRESS:  cpu time   12.8443: real time   12.8484
    FORCOR:  cpu time    1.6176: real time    1.6185
    OFIELD:  cpu time    0.0031: real time    0.0039

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

         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)   -9.91689

 E6    (eV) :    -6.7519
 E8    (eV) :    -3.1650
 % E8        : 31.91
    FORVDW:  cpu time    0.8352: real time    1.0640

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   348.98823   348.98823   348.98823
  Ewald   21942.38790 24953.17927 25589.72890   635.72241   903.33587  -450.09077
  Hartree 34864.61618 37483.92495 38035.53914   551.86561   782.77270  -390.58268
  E(xc)   -3114.56437 -3113.10594 -3112.79771     0.45324     0.43723    -0.32144
  Local  -64887.22330-70495.32607-71679.01678 -1187.14724 -1679.74631   840.34289
  n-local -1039.65983 -1039.10815 -1038.91964    -0.17158     0.27206     0.12195
  augment   632.76286   632.92393   633.03943    -1.69542     0.15888     1.19986
  Kinetic 11252.11733 11228.52422 11223.55178     2.47144    -7.07558    -1.72876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.34723    -4.45974    -4.48042    -0.00864    -0.02934     0.00615
  -------------------------------------------------------------------------------------
  Total      -4.92224    -4.45931    -4.36707     1.48983     0.12550    -1.05279
  in kB      -1.01654    -0.92093    -0.90188     0.30768     0.02592    -0.21742
  external pressure =       -0.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7758.02
      direct lattice vectors                 reciprocal lattice vectors
    22.177900000  0.000000000  0.000000000     0.045089932 -0.025959600  0.018366057
    11.088877831 19.260571996  0.000000000     0.000000000  0.051919538  0.018329127
   -11.089113143 -6.411686736 18.161902105     0.000000000  0.000000000  0.055060312

  length of vectors
    22.177900000 22.224600000 22.224600000     0.055175310  0.055059925  0.055060312


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.176E+01 0.899E+03 0.327E+03   -.196E+01 -.900E+03 -.328E+03   0.209E+00 0.131E+01 0.667E+00
   0.822E-01 -.877E+03 -.321E+03   -.597E-01 0.878E+03 0.322E+03   -.285E-01 -.134E+01 -.809E+00
   0.180E+01 -.925E+01 -.956E+03   -.200E+01 0.945E+01 0.958E+03   0.209E+00 -.195E+00 -.145E+01
   0.806E-01 0.109E+02 0.934E+03   -.580E-01 -.112E+02 -.936E+03   -.286E-01 0.316E+00 0.153E+01
   0.275E+02 -.224E+02 0.158E+02   -.267E+02 0.224E+02 -.158E+02   -.743E+00 0.821E-02 -.571E-02
   0.893E+01 0.455E+02 -.322E+02   -.874E+01 -.448E+02 0.317E+02   -.203E+00 -.648E+00 0.459E+00
   -.642E+03 -.385E+03 0.272E+03   0.646E+03 0.388E+03 -.274E+03   -.445E+01 -.271E+01 0.192E+01
   0.883E+03 0.522E+03 -.369E+03   -.880E+03 -.520E+03 0.368E+03   -.220E+01 -.111E+01 0.785E+00
   0.907E+03 -.529E+03 0.374E+03   -.904E+03 0.528E+03 -.373E+03   -.256E+01 0.137E+01 -.971E+00
   -.883E+03 0.522E+03 -.369E+03   0.881E+03 -.521E+03 0.368E+03   0.250E+01 -.121E+01 0.853E+00
   -.203E+02 0.103E+03 0.248E+02   0.231E+02 -.109E+03 -.248E+02   -.286E+01 0.517E+01 0.673E-01
   0.200E+02 -.103E+03 -.246E+02   -.229E+02 0.108E+03 0.247E+02   0.286E+01 -.517E+01 -.793E-01
   -.789E+02 -.465E+02 0.590E+02   0.818E+02 0.482E+02 -.638E+02   -.297E+01 -.171E+01 0.478E+01
   0.746E+02 0.437E+02 -.722E+02   -.776E+02 -.454E+02 0.768E+02   0.298E+01 0.173E+01 -.469E+01
   0.752E+02 -.821E+02 0.178E+02   -.782E+02 0.871E+02 -.179E+02   0.297E+01 -.501E+01 0.582E-01
   -.750E+02 0.818E+02 -.174E+02   0.780E+02 -.868E+02 0.175E+02   -.298E+01 0.501E+01 -.687E-01
   0.198E+02 0.108E+02 -.107E+03   -.227E+02 -.125E+02 0.112E+03   0.287E+01 0.167E+01 -.487E+01
   -.218E+02 -.118E+02 0.104E+03   0.247E+02 0.134E+02 -.109E+03   -.288E+01 -.166E+01 0.489E+01
   0.423E-01 -.249E+02 -.105E+03   -.419E-01 0.282E+02 0.110E+03   -.103E-02 -.337E+01 -.486E+01
   -.293E+00 0.247E+02 0.105E+03   0.290E+00 -.280E+02 -.110E+03   0.260E-02 0.337E+01 0.486E+01
   0.752E+02 -.442E+02 0.715E+02   -.782E+02 0.459E+02 -.762E+02   0.297E+01 -.172E+01 0.471E+01
   -.750E+02 0.437E+02 -.713E+02   0.780E+02 -.454E+02 0.760E+02   -.298E+01 0.173E+01 -.470E+01
   0.108E+03 -.268E+02 0.189E+02   -.114E+03 0.269E+02 -.190E+02   0.581E+01 -.108E+00 0.770E-01
   -.107E+03 0.238E+02 -.169E+02   0.112E+03 -.239E+02 0.170E+02   -.582E+01 0.114E+00 -.811E-01
   -.789E+02 -.711E+02 0.243E+02   0.818E+02 0.762E+02 -.243E+02   -.297E+01 -.508E+01 0.246E-01
   0.745E+02 0.826E+02 -.172E+02   -.775E+02 -.876E+02 0.173E+02   0.298E+01 0.500E+01 -.688E-01
   -.100E+03 -.343E+02 0.242E+02   0.106E+03 0.344E+02 -.243E+02   -.588E+01 -.108E+00 0.757E-01
   0.107E+03 0.251E+02 -.177E+02   -.113E+03 -.253E+02 0.179E+02   0.581E+01 0.143E+00 -.100E+00
   -.202E+02 0.111E+02 -.106E+03   0.231E+02 -.127E+02 0.111E+03   -.286E+01 0.166E+01 -.490E+01
   0.200E+02 -.111E+02 0.105E+03   -.228E+02 0.127E+02 -.110E+03   0.286E+01 -.165E+01 0.490E+01
   0.497E-01 0.911E+02 0.585E+02   -.496E-01 -.946E+02 -.633E+02   -.717E-03 0.346E+01 0.480E+01
   -.305E+00 -.906E+02 -.581E+02   0.303E+00 0.941E+02 0.629E+02   0.194E-02 -.347E+01 -.480E+01
   0.198E+02 0.104E+03 0.254E+02   -.227E+02 -.110E+03 -.254E+02   0.287E+01 0.515E+01 0.474E-01
   -.218E+02 -.102E+03 -.234E+02   0.247E+02 0.107E+03 0.235E+02   -.287E+01 -.516E+01 -.605E-01
   0.137E+03 0.191E+03 0.154E+03   -.140E+03 -.192E+03 -.156E+03   0.301E+01 0.101E+01 0.225E+01
   -.135E+03 -.188E+03 -.152E+03   0.138E+03 0.189E+03 0.154E+03   -.301E+01 -.993E+00 -.222E+01
   -.237E+03 -.142E+03 -.602E+02   0.239E+03 0.143E+03 0.629E+02   -.236E+01 -.139E+01 -.268E+01
   0.244E+03 0.145E+03 0.302E+02   -.246E+03 -.146E+03 -.330E+02   0.215E+01 0.128E+01 0.274E+01
   0.248E+03 -.142E+02 0.151E+03   -.250E+03 0.120E+02 -.153E+03   0.219E+01 0.218E+01 0.216E+01
   -.246E+03 0.147E+02 -.148E+03   0.248E+03 -.126E+02 0.150E+03   -.218E+01 -.217E+01 -.214E+01
   -.132E+03 -.806E+02 -.239E+03   0.135E+03 0.824E+02 0.241E+03   -.312E+01 -.183E+01 -.167E+01
   0.132E+03 0.805E+02 0.224E+03   -.135E+03 -.823E+02 -.226E+03   0.303E+01 0.178E+01 0.168E+01
   0.117E+01 0.148E+03 -.237E+03   -.115E+01 -.152E+03 0.239E+03   -.126E-01 0.363E+01 -.178E+01
   -.140E+01 -.146E+03 0.234E+03   0.140E+01 0.150E+03 -.236E+03   -.948E-02 -.362E+01 0.177E+01
   0.248E+03 -.147E+03 -.368E+02   -.250E+03 0.148E+03 0.396E+02   0.219E+01 -.131E+01 -.277E+01
   -.246E+03 0.144E+03 0.353E+02   0.248E+03 -.145E+03 -.380E+02   -.218E+01 0.129E+01 0.276E+01
   0.134E+03 -.214E+03 0.152E+03   -.133E+03 0.217E+03 -.154E+03   -.832E+00 -.297E+01 0.210E+01
   -.122E+03 0.206E+03 -.146E+03   0.121E+03 -.209E+03 0.148E+03   0.790E+00 0.289E+01 -.205E+01
   -.237E+03 0.952E+01 0.154E+03   0.239E+03 -.116E+02 -.156E+03   -.236E+01 0.206E+01 0.220E+01
   0.244E+03 0.197E+02 -.147E+03   -.246E+03 -.176E+02 0.149E+03   0.215E+01 -.216E+01 -.212E+01
   -.997E+02 -.217E+03 0.153E+03   0.991E+02 0.220E+03 -.155E+03   0.604E+00 -.299E+01 0.212E+01
   0.127E+03 0.206E+03 -.146E+03   -.127E+03 -.209E+03 0.148E+03   -.792E+00 0.284E+01 -.201E+01
   0.137E+03 -.818E+02 -.231E+03   -.140E+03 0.835E+02 0.233E+03   0.301E+01 -.178E+01 -.170E+01
   -.135E+03 0.808E+02 0.228E+03   0.138E+03 -.825E+02 -.230E+03   -.301E+01 0.176E+01 0.168E+01
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 -----------------------------------------------------------------------------------------------
   0.249E+02 0.143E+02 -.101E+02   -.796E-12 -.341E-12 0.159E-11   -.249E+02 -.143E+02 0.101E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     22.17969      9.41943      3.36707         0.003662      0.016584      0.000412
     -0.00996      3.43992     14.80297        -0.005559     -0.016808     -0.001032
     22.17958     12.80942      8.15890         0.003424      0.005177     -0.015626
     -0.00998      0.03527      9.99042        -0.005561     -0.004581      0.016015
     22.16649     12.82502      4.55284         0.005748      0.005055     -0.003617
     -0.01095      0.01702     13.61393        -0.009254     -0.003283      0.002258
     25.15140     14.52780      3.34806        -0.001022     -0.004339      0.003438
     -2.63500     -1.48938     14.67967        -0.001862     -0.002403      0.001493
     19.54747     14.32965      3.48843         0.008096     -0.001948      0.000953
      2.62562     -1.49757     14.68536        -0.010767     -0.002055      0.001288
     19.54208      8.34046      1.34033        -0.005788      0.001833      0.001351
      2.62866      4.50360     16.81645        -0.000369     -0.005784     -0.004576
     27.29782     15.79991      5.62468         0.002201     -0.000253     -0.007951
     -5.15387     -2.96790     12.45352        -0.010197     -0.002990     -0.014896
     17.04474     12.75221      1.36213        -0.003480     -0.004122     -0.001569
      5.12795      0.09357     16.79013        -0.002864      0.002145     -0.004383
     24.79270     14.34739      9.78780         0.003817     -0.000882     -0.017381
     -2.64200     -1.51730      8.29982        -0.001967      0.001733      0.004443
     22.17856      9.79846      9.80311        -0.000653     -0.004022     -0.002401
      0.00010      3.04391      8.36348        -0.000227     -0.000049      0.006839
     17.04491     15.80997      5.68363        -0.003441      0.000113      0.004570
      5.12771     -2.95294     12.48439        -0.002858      0.004923     -0.000614
     19.68401     17.31561      1.37572         0.015197     -0.008743      0.006125
      2.53684     -4.53090     16.83159        -0.004327     -0.000802      0.000599
     27.29759     12.80484      1.39031         0.002081      0.007277      0.002967
     -5.15353      0.11741     16.81547        -0.010368      0.012959      0.007853
     24.74811     17.32782      1.36757         0.010459     -0.003081      0.002265
     -2.52356     -4.54707     16.84246         0.007140     -0.015533      0.010991
     19.54174     14.36121      9.85108        -0.005789     -0.000500     -0.002638
      2.62890     -1.50907      8.31705        -0.000458      0.002419      0.006686
     22.17842      6.86664      5.65894        -0.000654      0.000990      0.004527
      0.00032      5.97567     12.50748        -0.000319     -0.006244     -0.001923
     24.79311      8.39526      1.37502         0.004120      0.016750      0.006603
     -2.64231      4.51747     16.82929        -0.001812     -0.003426     -0.003093
     19.50665     10.41343      2.05910         0.001573     -0.007456      0.001901
      2.66247      2.43026     16.09582        -0.009289      0.004508     -0.004115
     25.53264     14.77251      6.42711         0.007252      0.001663     -0.020659
     -3.38760     -1.93711     11.65603        -0.011923     -0.003703      0.007339
     18.80630     11.64493      2.06214        -0.006065      0.008040      0.002728
      3.36409      1.19935     16.08932        -0.000354     -0.011315     -0.004798
     24.83652     14.36759      7.59335        -0.004082     -0.003794     -0.008310
     -2.68381     -1.53162     10.49469         0.001689      0.003642     -0.006490
     22.17637      9.72965      7.61020        -0.001387      0.003954      0.002105
     -0.00088      3.11136     10.55719        -0.002835     -0.008241      0.003708
     18.80628     14.78099      6.49476        -0.006676      0.000635     -0.008196
      3.36400     -1.92380     11.67490        -0.000830      0.000808      0.011833
     21.51485     16.32399      2.07743         0.010436     -0.006899      0.004886
      0.70945     -3.53577     16.12733         0.005160      0.000527     -0.000179
     25.53263     11.70602      2.09231         0.007183      0.020016      0.004930
     -3.38750      1.21268     16.10860        -0.011256     -0.007441      0.001088
     22.93235     16.32003      2.08039         0.018687     -0.008405      0.005765
     -0.70900     -3.53836     16.12904        -0.012545     -0.004357      0.003101
     19.50651     14.37375      7.65704         0.002080     -0.003989      0.006640
      2.66247     -1.52004     10.51201        -0.009460      0.005775     -0.002083
     22.17635      8.91158      6.45384        -0.001418     -0.000973     -0.004470
     -0.00082      3.92953     11.71366        -0.003259     -0.007367      0.006450
     24.83665     10.47143      2.08609        -0.004048      0.006606      0.006600
     -2.68385      2.44287     16.11259         0.001413      0.006581     -0.001165
     19.01961      9.29687      1.35685         0.003325      0.002444      0.007002
      3.15092      3.54701     16.79766        -0.010317     -0.001980     -0.009516
     26.74567     15.48072      6.50850         0.001914     -0.000410     -0.021950
     -4.59842     -2.64595     11.57370        -0.003254      0.001363      0.006076
     17.59738     11.81400      1.37067         0.007192      0.005163      0.008667
      4.57440      1.03132     16.77994        -0.007956     -0.008681     -0.010056
     25.31996     14.65352      8.88375        -0.012002     -0.009385     -0.016430
     -3.16872     -1.82103      9.20458         0.006301      0.006724     -0.002562
     22.17841      9.18141      8.90458        -0.001323      0.011199     -0.001254
      0.00055      3.66022      9.26266        -0.000824     -0.014824      0.000405
     17.59745     15.48947      6.56551         0.007224     -0.006570     -0.008256
      4.57428     -2.63102     11.60349        -0.007657      0.006431      0.011433
     20.77329     17.29827      1.38809         0.007082     -0.016830      0.011902
      1.44788     -4.51214     16.81819         0.006743      0.001259     -0.000824
     26.74557     11.86509      1.39728         0.002690      0.020841      0.007005
     -4.59824      1.05431     16.80454        -0.003129     -0.005015     -0.003533
     23.65888     17.30417      1.38421         0.018654     -0.011367      0.008118
     -1.43474     -4.52129     16.82435        -0.007597     -0.001294      0.000982
     19.01942     14.66420      8.94368         0.002992     -0.005808     -0.003771
      3.15105     -1.80994      9.22534        -0.010438      0.008450      0.005012
     22.17833      7.50851      6.53991        -0.001076      0.005004     -0.009983
      0.00065      5.33292     11.62702        -0.000537     -0.004711      0.013072
     25.32023      9.34976      1.38709        -0.012737      0.011471      0.014400
     -3.16889      3.56313     16.81473         0.005660      0.004937     -0.004918
     17.82671      9.47272      0.68015         0.014872     -0.008308      0.008084
      4.34442      3.37151     17.47290        -0.014371      0.004470     -0.009432
     27.21766     15.75802      7.77943        -0.001758     -0.002474     -0.027698
     -5.06984     -2.92562     10.30522        -0.002449     -0.000092      0.001972
     17.12248     10.71449      0.68603        -0.005159      0.012924      0.002831
      5.04892      2.13026     17.46600        -0.000853     -0.015645     -0.007987
     26.51245     15.34958      8.95207        -0.007849     -0.005788     -0.009540
     -4.36262     -2.51719      9.13455         0.010443      0.006917     -0.007736
     22.17905      7.80161      8.98154        -0.000376      0.010318      0.004513
      0.00111      5.03996      9.18571         0.000540     -0.015108     -0.003205
     17.12249     15.76901      7.83020        -0.004849      0.001527     -0.012326
      5.04893     -2.91198     10.33886        -0.000842      0.002541      0.017011
     21.49420     18.25919      0.70835         0.008249     -0.013531      0.009525
      0.72638     -5.47389     17.49856         0.014260      0.004602     -0.003285
     27.21767     10.75894      0.71281        -0.002099      0.024900      0.012313
     -5.06978      2.15742     17.49032        -0.002096     -0.001347     -0.000324
     22.92162     18.26061      0.70752         0.015638     -0.014558      0.010579
     -0.70030     -5.47717     17.50068        -0.002532     -0.005770      0.004014
     17.82659     15.36097      9.00312         0.014499     -0.010300      0.004879
      4.34456     -2.50506      9.16609        -0.013186      0.009512     -0.001372
     22.17901      6.97660      7.81539        -0.000675     -0.000767     -0.011464
      0.00117      5.86476     10.35157         0.000448     -0.001624      0.015489
     26.51267      9.51708      0.70792        -0.007513      0.008008      0.008775
     -4.36275      3.39741     17.49458         0.010032      0.009216     -0.004166
     20.62158     10.59582      2.82258        -0.000486      0.009771      0.003892
      1.54321      2.24714     15.33844        -0.005983     -0.015362     -0.003139
     24.79636     14.33851      5.35686         0.001202     -0.000829     -0.014301
     -2.66658     -1.50827     12.73225         0.001458      0.001710     -0.006429
     19.52680     12.51248      2.82371         0.005728     -0.003256      0.001648
      2.64072      0.33096     15.33026        -0.016836      0.004164     -0.002143
     23.71693     13.70990      7.17205         0.004016      0.001826     -0.023815
     -1.56623     -0.87523     10.92350        -0.006516     -0.001965      0.013784
     22.17275     11.02315      7.17426        -0.000094      0.002458     -0.009301
     -0.00481      1.81738     10.99275        -0.007673     -0.002762      0.013332
     19.52679     14.35165      5.42319         0.005346     -0.002804      0.002348
      2.64059     -1.49715     12.74642        -0.017503      0.004069     -0.002405
     21.11181     15.26235      2.82842         0.022147     -0.011078      0.008037
      1.10602     -2.47292     15.37543        -0.018239     -0.000209      0.000208
     24.79630     12.57076      2.85775         0.000569      0.013316      0.005975
     -2.66640      0.34057     15.34605         0.000627      0.006908      0.000681
     23.32239     15.24887      2.83823         0.014730     -0.007025      0.004874
     -1.11321     -2.47599     15.37740         0.005036     -0.003907      0.002925
     20.62141     13.71447      7.23091        -0.000442     -0.000954     -0.009410
      1.54322     -0.86676     10.93680        -0.005401     -0.002526      0.015455
     22.17275      9.75326      5.37924         0.000023      0.009379      0.001064
     -0.00475      3.08805     12.78884        -0.007534     -0.013392     -0.001258
     23.71708     10.64975      2.84654         0.003626      0.022438      0.005774
     -1.56626      2.25701     15.35091        -0.006746     -0.013454     -0.003009
     20.60740     11.86069      3.26685        -0.006401     -0.003487     -0.006724
      1.55650      0.98162     14.89369        -0.000717     -0.000499      0.008493
     23.72388     13.71145      5.83336         0.010524      0.004611     -0.010857
     -1.58248     -0.87739     12.26524        -0.016674     -0.007500     -0.003995
     22.17024     11.00660      5.83927         0.000944     -0.006436      0.004208
     -0.00708      1.83428     12.32832        -0.010193      0.005254     -0.003757
     20.60729     13.71666      5.89031        -0.005664      0.005395      0.004746
      1.55643     -0.86876     12.27819        -0.000245     -0.008823     -0.002028
     22.21387     14.63928      3.26936         0.019972      0.000459     -0.000698
     -0.00471     -1.85429     14.93766        -0.006764     -0.016307      0.011611
     23.72389     11.91266      3.29055         0.010933      0.011648     -0.000617
     -1.58241      0.99102     14.90649        -0.015716      0.000646      0.007974
     22.18735      7.35727      2.66380         0.016650      0.011164     -0.000055
      0.00597      5.50629     15.49261         0.000732      0.000918     -0.006530
     22.18727     12.78612     10.33758         0.016608      0.003657     -0.010902
      0.00590      0.07300      7.81232         0.000728      0.006334      0.001402
     15.93323     10.86442      0.00533        -0.004902      0.007513     -0.002569
      6.23782      1.97992     18.14853         0.004249     -0.010082     -0.001942
     28.40818     16.45048      7.87971         0.006706      0.003992     -0.025506
     27.00753     15.64098     10.20750        -0.008896     -0.006496     -0.007328
      0.00116      5.60250      7.92659         0.002165     -0.005830     -0.007677
      0.00130      7.23934     10.24024         0.002103      0.004969      0.008802
      6.23783     -3.60566     10.25344         0.003472     -0.001152      0.010267
     15.93333     16.46095      7.91540        -0.005176      0.005131     -0.006113
     23.61808     19.23363      0.01939         0.025618     -0.008682      0.005564
     20.77910     19.22307      0.02631         0.000445     -0.013840      0.009912
     28.40810     10.89498      0.02632         0.007147      0.024628      0.004259
     27.00793      8.43018      0.01551        -0.008717      0.004156      0.007669
     26.60740     15.31658      2.79001         0.030319      0.019187     -0.013451
 -----------------------------------------------------------------------------------
    total drift:                                0.014290      0.007822     -0.006470


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1153.29328360 eV

  energy  without entropy=    -1153.29197899  energy(sigma->0) =    -1153.29263129
 


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


    POTLOK:  cpu time    1.4240: real time    1.4254


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


 stress matrix after NEB project (eV)
     -4.92224      1.48983     -1.05279
      1.48983     -4.45931      0.12550
     -1.05279      0.12550     -4.36707
  FORCES: max atom, RMS     0.038318    0.014617
  FORCE total and by dimension    0.184308    0.030319
  Stress total and by dimension    8.358989    4.922242
 writing wavefunctions
     LOOP+:  cpu time  920.2799: real time  921.1042
    4ORBIT:  cpu time    0.0010: real time    0.0002
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.479   0.521   9.853  10.853
  2        0.478   0.520   9.854  10.852
  3        0.479   0.521   9.853  10.853
  4        0.478   0.520   9.854  10.852
  5        0.376   0.376   9.868  10.620
  6        0.367   0.352   9.860  10.578
  7        0.421   0.519   9.022   9.963
  8        0.368   0.367   9.294  10.029
  9        0.373   0.380   9.294  10.047
 10        0.373   0.378   9.293  10.044
 11        0.628   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.675
 13        0.629   0.047   0.000   0.676
 14        0.634   0.047   0.000   0.681
 15        0.634   0.047   0.000   0.681
 16        0.634   0.047   0.000   0.681
 17        0.627   0.048   0.000   0.675
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.634   0.047   0.000   0.681
 22        0.634   0.047   0.000   0.681
 23        0.634   0.047   0.000   0.681
 24        0.634   0.047   0.000   0.681
 25        0.629   0.047   0.000   0.676
 26        0.634   0.047   0.000   0.681
 27        0.630   0.047   0.000   0.677
 28        0.635   0.047   0.000   0.681
 29        0.628   0.048   0.000   0.676
 30        0.628   0.048   0.000   0.675
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.627   0.048   0.000   0.675
 34        0.628   0.048   0.000   0.676
 35        0.867   1.800   0.000   2.668
 36        0.867   1.800   0.000   2.667
 37        0.866   1.796   0.000   2.663
 38        0.867   1.803   0.000   2.671
 39        0.869   1.808   0.000   2.677
 40        0.869   1.807   0.000   2.676
 41        0.867   1.798   0.000   2.665
 42        0.866   1.797   0.000   2.663
 43        0.868   1.801   0.000   2.669
 44        0.868   1.800   0.000   2.668
 45        0.869   1.808   0.000   2.677
 46        0.869   1.807   0.000   2.676
 47        0.868   1.805   0.000   2.673
 48        0.867   1.804   0.000   2.671
 49        0.866   1.797   0.000   2.663
 50        0.867   1.803   0.000   2.670
 51        0.865   1.796   0.000   2.661
 52        0.867   1.803   0.000   2.669
 53        0.867   1.800   0.000   2.668
 54        0.867   1.800   0.000   2.667
 55        0.868   1.801   0.000   2.669
 56        0.868   1.800   0.000   2.668
 57        0.867   1.798   0.000   2.665
 58        0.866   1.797   0.000   2.663
 59        0.862   1.796   0.000   2.658
 60        0.862   1.796   0.000   2.658
 61        0.861   1.795   0.000   2.656
 62        0.861   1.798   0.000   2.660
 63        0.862   1.802   0.000   2.665
 64        0.862   1.801   0.000   2.664
 65        0.862   1.796   0.000   2.658
 66        0.861   1.794   0.000   2.655
 67        0.862   1.798   0.000   2.660
 68        0.862   1.798   0.000   2.660
 69        0.862   1.802   0.000   2.665
 70        0.862   1.801   0.000   2.664
 71        0.862   1.800   0.000   2.662
 72        0.862   1.798   0.000   2.659
 73        0.861   1.795   0.000   2.656
 74        0.861   1.798   0.000   2.660
 75        0.861   1.794   0.000   2.655
 76        0.861   1.797   0.000   2.658
 77        0.862   1.796   0.000   2.658
 78        0.862   1.796   0.000   2.658
 79        0.862   1.798   0.000   2.660
 80        0.862   1.798   0.000   2.660
 81        0.862   1.796   0.000   2.658
 82        0.861   1.794   0.000   2.655
 83        0.851   1.737   0.000   2.588
 84        0.851   1.737   0.000   2.588
 85        0.850   1.734   0.000   2.584
 86        0.851   1.737   0.000   2.587
 87        0.852   1.740   0.000   2.592
 88        0.852   1.740   0.000   2.591
 89        0.851   1.734   0.000   2.585
 90        0.851   1.734   0.000   2.584
 91        0.851   1.736   0.000   2.587
 92        0.851   1.736   0.000   2.587
 93        0.852   1.740   0.000   2.592
 94        0.852   1.740   0.000   2.591
 95        0.851   1.738   0.000   2.589
 96        0.851   1.738   0.000   2.589
 97        0.850   1.734   0.000   2.584
 98        0.851   1.737   0.000   2.587
 99        0.850   1.735   0.000   2.585
100        0.851   1.738   0.000   2.588
101        0.851   1.737   0.000   2.588
102        0.851   1.737   0.000   2.588
103        0.851   1.736   0.000   2.587
104        0.851   1.736   0.000   2.587
105        0.851   1.734   0.000   2.585
106        0.851   1.734   0.000   2.584
107        1.242   2.627   0.000   3.869
108        1.242   2.626   0.000   3.867
109        1.244   2.610   0.000   3.855
110        1.244   2.614   0.000   3.857
111        1.244   2.620   0.000   3.864
112        1.244   2.619   0.000   3.863
113        1.242   2.625   0.000   3.867
114        1.241   2.624   0.000   3.865
115        1.243   2.626   0.000   3.869
116        1.243   2.624   0.000   3.867
117        1.244   2.620   0.000   3.864
118        1.244   2.619   0.000   3.863
119        1.244   2.617   0.000   3.861
120        1.242   2.616   0.000   3.858
121        1.244   2.610   0.000   3.855
122        1.244   2.614   0.000   3.857
123        1.243   2.610   0.000   3.853
124        1.242   2.613   0.000   3.855
125        1.242   2.627   0.000   3.869
126        1.242   2.626   0.000   3.867
127        1.243   2.626   0.000   3.869
128        1.243   2.624   0.000   3.867
129        1.242   2.625   0.000   3.867
130        1.241   2.624   0.000   3.865
131        1.258   2.544   0.000   3.802
132        1.257   2.543   0.000   3.800
133        1.258   2.551   0.000   3.809
134        1.258   2.540   0.000   3.798
135        1.259   2.547   0.000   3.806
136        1.259   2.546   0.000   3.805
137        1.258   2.544   0.000   3.802
138        1.257   2.543   0.000   3.800
139        1.257   2.546   0.000   3.804
140        1.257   2.534   0.000   3.791
141        1.258   2.551   0.000   3.809
142        1.258   2.540   0.000   3.798
143        1.594   3.532   0.000   5.126
144        1.594   3.533   0.000   5.126
145        1.594   3.532   0.000   5.126
146        1.594   3.533   0.000   5.126
147        1.560   3.587   0.000   5.147
148        1.560   3.587   0.000   5.147
149        1.560   3.584   0.000   5.143
150        1.560   3.585   0.000   5.144
151        1.560   3.586   0.000   5.146
152        1.560   3.586   0.000   5.146
153        1.560   3.587   0.000   5.147
154        1.560   3.587   0.000   5.147
155        1.559   3.585   0.000   5.145
156        1.559   3.586   0.000   5.145
157        1.560   3.584   0.000   5.143
158        1.560   3.585   0.000   5.144
159        1.595   3.183   0.000   4.778
------------------------------------------------
tot      152.853 287.393  96.045 536.292
 


 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   0.000  -0.000  -0.000
  7        0.011   0.017  -0.655  -0.628
  8        0.000  -0.000  -0.016  -0.016
  9       -0.000  -0.001  -0.016  -0.017
 10        0.000  -0.000  -0.016  -0.017
 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        0.000  -0.000   0.000   0.000
 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       -0.001  -0.002   0.000  -0.002
 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       -0.001  -0.002   0.000  -0.002
 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       -0.001  -0.002   0.000  -0.002
 48        0.000  -0.000   0.000  -0.000
 49       -0.001  -0.002   0.000  -0.002
 50       -0.000  -0.000   0.000  -0.000
 51       -0.001  -0.002   0.000  -0.003
 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       -0.001  -0.002   0.000  -0.002
 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  -0.001   0.000  -0.001
 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  -0.001   0.000  -0.001
 74       -0.000  -0.000   0.000  -0.000
 75        0.000  -0.001   0.000  -0.001
 76       -0.000  -0.000   0.000  -0.000
 77       -0.000  -0.000   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  -0.001   0.000  -0.001
108       -0.000  -0.000   0.000  -0.000
109       -0.010  -0.035   0.000  -0.044
110       -0.000  -0.001   0.000  -0.001
111       -0.000  -0.000   0.000  -0.001
112       -0.000  -0.001   0.000  -0.001
113       -0.000  -0.001   0.000  -0.001
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  -0.001
118       -0.000  -0.001   0.000  -0.001
119        0.000  -0.004   0.000  -0.004
120       -0.000  -0.001   0.000  -0.001
121       -0.010  -0.035   0.000  -0.044
122       -0.000  -0.001   0.000  -0.001
123       -0.010  -0.039   0.000  -0.048
124       -0.000  -0.001   0.000  -0.001
125       -0.000  -0.001   0.000  -0.001
126       -0.000  -0.000   0.000  -0.000
127        0.000  -0.000   0.000  -0.000
128        0.000  -0.000   0.000  -0.000
129       -0.000  -0.001   0.000  -0.001
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       -0.001   0.002   0.000   0.001
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       -0.001   0.002   0.000   0.001
140        0.000   0.001   0.000   0.001
141       -0.001   0.002   0.000   0.001
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  -0.000   0.000  -0.000
153        0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157        0.000   0.000   0.000   0.000
158        0.000  -0.000   0.000  -0.000
159       -0.012  -0.902   0.000  -0.914
------------------------------------------------
tot       -0.040  -1.017  -0.704  -1.761
 

 total amount of memory used by VASP on root node   229430. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37153. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        248. kBytes
   wavefun   :      44478. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1095.183
                            User time (sec):     1088.274
                          System time (sec):        6.909
                         Elapsed time (sec):     1098.124
  
                   Maximum memory used (kb):      406124.
                   Average memory used (kb):           0.
  
                          Minor page faults:       782779
                          Major page faults:            7
                 Voluntary context switches:        27987
