 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2018 02:54:26) complex          
  
 executed on             LinuxIFC date 2018.09.01  03:56:56
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Co 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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 Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE 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:          For very  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 Co 02Aug2007                  :
 energy of atom  2       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (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 O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Co  H  C  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 Co  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.291  0.125  0.292-  84 1.95  81 1.95  87 1.97  93 1.97
   2  0.291  0.296  0.121-  91 1.96  81 1.96  85 1.96  88 1.97
   3  0.291  0.296  0.292-  90 1.96  81 1.96  86 1.97  94 1.98
   4  0.707  0.883  0.705-  96 1.96 105 1.97  99 1.97  82 1.98
   5  0.707  0.708  0.705- 103 1.96 100 1.97  97 1.97  82 1.98
   6  0.708  0.708  0.879- 102 1.96 106 1.97  98 1.97  82 1.98
   7  0.108  0.314  0.288- 107 1.63  83 1.96  89 1.98  92 1.98  81 2.03
   8  0.882  0.710  0.704-  82 1.94 101 1.96 104 1.96  95 1.96
   9  0.925  0.174  0.451-  33 1.09
  10  0.162  0.944  0.447-  34 1.09
  11  0.453  0.451  0.931-  35 1.09
  12  0.453  0.451  0.164-  36 1.09
  13  0.451  0.933  0.165-  37 1.09
  14  0.450  0.167  0.931-  38 1.09
  15  0.932  0.437  0.465-  39 1.09
  16  0.165  0.444  0.460-  40 1.09
  17  0.166  0.443  0.930-  41 1.09
  18  0.933  0.436  0.164-  42 1.09
  19  0.450  0.934  0.451-  43 1.09
  20  0.450  0.167  0.451-  44 1.09
  21  0.069  0.844  0.543-  45 1.09
  22  0.832  0.074  0.547-  46 1.09
  23  0.549  0.549  0.834-  47 1.09
  24  0.549  0.549  0.068-  48 1.09
  25  0.547  0.070  0.547-  49 1.09
  26  0.547  0.837  0.547-  50 1.09
  27  0.069  0.548  0.834-  51 1.09
  28  0.837  0.544  0.069-  52 1.09
  29  0.836  0.544  0.551-  53 1.09
  30  0.069  0.548  0.548-  54 1.09
  31  0.547  0.070  0.835-  55 1.09
  32  0.547  0.837  0.069-  56 1.09
  33  0.956  0.102  0.471-   9 1.09  46 1.39  58 1.40
  34  0.089  0.972  0.469-  10 1.09  45 1.39  58 1.41
  35  0.475  0.473  0.960-  11 1.09  47 1.39  60 1.40
  36  0.475  0.473  0.092-  12 1.09  48 1.39  60 1.40
  37  0.472  0.962  0.093-  13 1.09  56 1.39  62 1.40
  38  0.472  0.094  0.961-  14 1.09  55 1.39  62 1.40
  39  0.962  0.461  0.484-  15 1.09  53 1.39  64 1.40
  40  0.093  0.465  0.482-  16 1.09  54 1.39  64 1.41
  41  0.094  0.465  0.959-  17 1.09  51 1.39  66 1.41
  42  0.963  0.461  0.092-  18 1.09  52 1.39  66 1.40
  43  0.472  0.963  0.473-  19 1.09  50 1.39  68 1.40
  44  0.472  0.095  0.473-  20 1.09  49 1.39  68 1.40
  45  0.038  0.916  0.523-  21 1.09  34 1.39  70 1.40
  46  0.905  0.046  0.525-  22 1.09  33 1.39  70 1.41
  47  0.528  0.527  0.907-  23 1.09  35 1.39  72 1.40
  48  0.528  0.527  0.039-  24 1.09  36 1.39  72 1.40
  49  0.525  0.041  0.526-  25 1.09  44 1.39  74 1.40
  50  0.525  0.909  0.526-  26 1.09  43 1.39  74 1.40
  51  0.040  0.523  0.906-  27 1.09  41 1.39  76 1.40
  52  0.909  0.520  0.039-  28 1.09  42 1.39  76 1.41
  53  0.908  0.521  0.532-  29 1.09  39 1.39  78 1.41
  54  0.040  0.523  0.530-  30 1.09  40 1.39  78 1.40
  55  0.526  0.041  0.907-  31 1.09  38 1.39  80 1.40
  56  0.526  0.909  0.039-  32 1.09  37 1.39  80 1.40
  57  0.108  0.122  0.385-  84 1.27  83 1.28  58 1.50
  58  0.049  0.065  0.443-  33 1.40  34 1.41  57 1.50
  59  0.391  0.388  0.111-  85 1.28  86 1.28  60 1.50
  60  0.448  0.446  0.053-  36 1.40  35 1.40  59 1.50
  61  0.387  0.113  0.111-  88 1.28  87 1.28  62 1.50
  62  0.445  0.056  0.054-  38 1.40  37 1.40  61 1.50
  63  0.114  0.372  0.405-  90 1.27  89 1.29  64 1.50
  64  0.054  0.433  0.459-  39 1.40  40 1.41  63 1.50
  65  0.115  0.372  0.108-  91 1.27  92 1.29  66 1.50
  66  0.055  0.432  0.052-  42 1.40  41 1.41  65 1.50
  67  0.387  0.114  0.388-  94 1.28  93 1.28  68 1.50
  68  0.445  0.056  0.446-  44 1.40  43 1.40  67 1.50
  69  0.889  0.894  0.609-  96 1.28  95 1.28  70 1.50
  70  0.945  0.953  0.551-  45 1.40  46 1.41  69 1.50
  71  0.612  0.612  0.888-  98 1.28  97 1.28  72 1.50
  72  0.555  0.554  0.945-  47 1.40  48 1.40  71 1.50
  73  0.610  0.890  0.610- 100 1.28  99 1.28  74 1.50
  74  0.553  0.948  0.553-  49 1.40  50 1.40  73 1.50
  75  0.889  0.613  0.888- 102 1.28 101 1.28  76 1.50
  76  0.947  0.551  0.945-  51 1.40  52 1.41  75 1.50
  77  0.889  0.613  0.610- 103 1.28 104 1.28  78 1.50
  78  0.947  0.551  0.556-  54 1.40  53 1.41  77 1.50
  79  0.610  0.890  0.889- 106 1.28 105 1.28  80 1.50
  80  0.553  0.948  0.946-  55 1.40  56 1.40  79 1.50
  81  0.242  0.255  0.251-   1 1.95   2 1.96   3 1.96   7 2.03
  82  0.753  0.751  0.748-   8 1.94   4 1.98   5 1.98   6 1.98
  83  0.072  0.207  0.360-  57 1.28   7 1.96
  84  0.191  0.080  0.365-  57 1.27   1 1.95
  85  0.368  0.366  0.071-  59 1.28   2 1.96
  86  0.368  0.366  0.195-  59 1.28   3 1.97
  87  0.365  0.074  0.195-  61 1.28   1 1.97
  88  0.365  0.197  0.071-  61 1.28   2 1.97
  89  0.080  0.329  0.400-  63 1.29   7 1.98
  90  0.194  0.369  0.366-  63 1.27   3 1.96
  91  0.195  0.369  0.069-  65 1.27   2 1.96
  92  0.081  0.327  0.190-  65 1.29   7 1.98
  93  0.365  0.074  0.365-  67 1.28   1 1.97
  94  0.364  0.198  0.367-  67 1.28   3 1.98
  95  0.928  0.809  0.631-  69 1.28   8 1.96
  96  0.804  0.933  0.632-  69 1.28   4 1.96
  97  0.634  0.635  0.804-  71 1.28   5 1.97
  98  0.634  0.635  0.928-  71 1.28   6 1.97
  99  0.633  0.930  0.633-  73 1.28   4 1.97
 100  0.633  0.806  0.633-  73 1.28   5 1.97
 101  0.928  0.637  0.804-  75 1.28   8 1.96
 102  0.805  0.635  0.929-  75 1.28   6 1.96
 103  0.805  0.635  0.631-  77 1.28   5 1.96
 104  0.928  0.637  0.631-  77 1.28   8 1.96
 105  0.633  0.930  0.804-  79 1.28   4 1.97
 106  0.633  0.806  0.928-  79 1.28   6 1.97
 107  0.111  0.415  0.236-   7 1.63
 

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      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.013583  0.007874  0.005563      2.000000
 -0.013583  0.023526  0.016623      2.000000
  0.013583 -0.023526  0.016690      2.000000
 -0.013583 -0.007874  0.027749      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    292
   number of dos      NEDOS =    301   number of ions     NIONS =    107
   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=  24798
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               6   2  24  48  27
   NGX,Y,Z   is equivalent  to a cutoff of  12.65, 12.66, 12.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.29, 25.33, 25.33 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Zn Co  H  C  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.  34.22 34.17 34.17*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 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=  -0.774E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  65.39 58.93  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  9.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     468.0000    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 =  0.86E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.11       277.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.775719  1.465896  8.187168  0.601740
  Thomas-Fermi vector in A             =   1.878045
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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), +10 PAW based schemes


 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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced 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           58
 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 :     4399.03
      direct lattice vectors                 reciprocal lattice vectors
    18.405800000  0.000000000  0.000000000     0.054330700 -0.031304154 -0.022118545
     9.174896317 15.923718486  0.000000000     0.000000000  0.062799402 -0.022253626
     9.174896317  5.318672524 15.009214936     0.000000000  0.000000000  0.066625737

  length of vectors
    18.405800000 18.377800000 18.377800000     0.066490639  0.066625737  0.066625737


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4399.03
      direct lattice vectors                 reciprocal lattice vectors
    18.405800000  0.000000000  0.000000000     0.054330700 -0.031304154 -0.022118545
     9.174896317 15.923718486  0.000000000     0.000000000  0.062799402 -0.022253626
     9.174896317  5.318672524 15.009214936     0.000000000  0.000000000  0.066625737

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01358268  0.00787381  0.00556339       0.250
  -0.01358268  0.02352589  0.01662266       0.250
   0.01358268 -0.02352589  0.01669020       0.250
  -0.01358268 -0.00787381  0.02774948       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.29055418  0.12487166  0.29209522
   0.29114711  0.29592312  0.12061723
   0.29079257  0.29602596  0.29204392
   0.70698170  0.88267149  0.70502888
   0.70738568  0.70806467  0.70482767
   0.70762191  0.70796245  0.87942907
   0.10813504  0.31391863  0.28838550
   0.88204777  0.70983367  0.70384827
   0.92490930  0.17386025  0.45057453
   0.16168586  0.94361864  0.44726057
   0.45343082  0.45136424  0.93076287
   0.45343374  0.45136625  0.16445097
   0.45056096  0.93326494  0.16521450
   0.45046669  0.16682927  0.93140115
   0.93218083  0.43742477  0.46533813
   0.16515055  0.44356769  0.46012666
   0.16580446  0.44344863  0.92963023
   0.93340804  0.43637801  0.16407654
   0.45021374  0.93354649  0.45082838
   0.45018125  0.16704086  0.45124012
   0.06905940  0.84417645  0.54338218
   0.83220649  0.07403224  0.54695066
   0.54886312  0.54901589  0.83418287
   0.54889284  0.54899676  0.06793427
   0.54709309  0.07035810  0.54742370
   0.54697217  0.83678410  0.54714321
   0.06914140  0.54843697  0.83406228
   0.83675858  0.54355851  0.06854856
   0.83602659  0.54406655  0.55093021
   0.06898607  0.54807339  0.54790807
   0.54721602  0.07019617  0.83492375
   0.54722401  0.83655247  0.06883371
   0.95616149  0.10168273  0.47102597
   0.08943015  0.97183538  0.46928570
   0.47483748  0.47305358  0.96002490
   0.47484091  0.47305360  0.09209209
   0.47208936  0.96244834  0.09283963
   0.47200230  0.09446689  0.96069382
   0.96156776  0.46135131  0.48432980
   0.09296913  0.46491367  0.48153285
   0.09364387  0.46466777  0.95931666
   0.96253925  0.46063313  0.09176496
   0.47175522  0.96270462  0.47250373
   0.47172586  0.09468346  0.47271893
   0.03789699  0.91638660  0.52283681
   0.90450571  0.04611967  0.52470299
   0.52770541  0.52713794  0.90653709
   0.52772004  0.52713162  0.03861761
   0.52540480  0.04112336  0.52599087
   0.52538890  0.90912770  0.52584296
   0.04003754  0.52337187  0.90630390
   0.90886227  0.52029532  0.03866824
   0.90815691  0.52072911  0.53176732
   0.03963083  0.52335255  0.52974523
   0.52558563  0.04093655  0.90727863
   0.52564743  0.90890012  0.03941778
   0.10782967  0.12223324  0.38473365
   0.04923384  0.06512782  0.44269937
   0.39059630  0.38805544  0.11066002
   0.44807135  0.44568924  0.05312603
   0.38733994  0.11329112  0.11114505
   0.44492013  0.05554285  0.05379562
   0.11366623  0.37229349  0.40463542
   0.05441835  0.43275130  0.45913527
   0.11474261  0.37154734  0.10796767
   0.05536064  0.43212651  0.05242646
   0.38691042  0.11354722  0.38819952
   0.44455188  0.05579931  0.44567088
   0.88853884  0.89379903  0.60876202
   0.94475377  0.95298474  0.55112609
   0.61166679  0.61238653  0.88795450
   0.55453237  0.55447164  0.94549715
   0.61030658  0.89047208  0.61029574
   0.55254839  0.94800663  0.55295364
   0.88921038  0.61267483  0.88827964
   0.94711658  0.55138437  0.94547850
   0.88898147  0.61257091  0.60969411
   0.94668336  0.55146169  0.55568929
   0.61042208  0.89031326  0.88870338
   0.55272816  0.94781927  0.94627801
   0.24232917  0.25476268  0.25118502
   0.75332024  0.75098542  0.74769400
   0.07195547  0.20738639  0.35987692
   0.19102285  0.07959574  0.36457403
   0.36847284  0.36574879  0.07093109
   0.36837431  0.36573629  0.19483964
   0.36549050  0.07381422  0.19540462
   0.36473226  0.19738818  0.07136483
   0.07950240  0.32852279  0.40049197
   0.19434665  0.36932673  0.36578395
   0.19534372  0.36885947  0.06913486
   0.08073457  0.32747393  0.18996796
   0.36532593  0.07405582  0.36502642
   0.36400940  0.19765669  0.36673071
   0.92844528  0.80940162  0.63091241
   0.80425783  0.93254311  0.63155535
   0.63373422  0.63491754  0.80372158
   0.63401253  0.63469926  0.92753552
   0.63270172  0.93006629  0.63255940
   0.63267952  0.80626107  0.63250477
   0.92777460  0.63689677  0.80371092
   0.80521987  0.63546637  0.92858554
   0.80496387  0.63536727  0.63076650
   0.92770550  0.63667788  0.63141144
   0.63276796  0.92993558  0.80445780
   0.63280533  0.80610195  0.92831238
   0.11074653  0.41540006  0.23612028
 
 position of ions in cartesian coordinates  (Angst):
   9.17351000  3.54198000  4.38412000
   9.18051000  5.35372000  1.81037000
  10.74775000  6.26712000  4.38335000
  27.57955000 17.80523000 10.58193000
  25.98314000 15.02377000 10.57891000
  27.58850000 15.95079000 13.19954000
   7.51639000  6.53258000  4.32844000
  29.20518000 15.04673000 10.56421000
  22.75282000  5.16496000  6.76277000
  15.73713000 17.40475000  6.71303000
  21.02663000 12.13782000 13.97002000
  13.99587000  8.06209000  2.46828000
  18.37137000 15.73977000  2.47974000
  18.36735000  7.61036000 13.97960000
  25.44029000  9.44041000  6.98436000
  11.33103000  9.51051000  6.90614000
  15.64962000 12.00575000 13.95302000
  22.68923000  7.82143000  2.46266000
  20.98804000 17.26334000  6.76658000
  13.95861000  5.05991000  6.77276000
  14.00180000 16.33250000  8.15574000
  21.01488000  4.08792000  8.20930000
  22.79297000 13.17912000 12.52043000
  15.76309000  9.10339000  1.01964000
  15.73777000  4.03193000  8.21640000
  22.76485000 16.23479000  8.21219000
  13.95689000 13.16926000 12.51862000
  21.01723000  9.02006000  1.02886000
  25.43422000 11.59378000  8.26903000
  11.32526000 11.64151000  8.22367000
  18.37633000  5.55847000 12.53155000
  18.37892000 13.68713000  1.03314000
  22.85346000  4.12440000  7.06973000
  14.86817000 17.97121000  7.04361000
  21.88811000 12.63883000 14.40922000
  13.92498000  8.02258000  1.38223000
  18.37134000 15.81954000  1.39345000
  18.36857000  6.61388000 14.41926000
  26.37495000  9.92242000  7.26941000
  10.39472000  9.96427000  7.22743000
  14.78850000 12.50153000 14.39859000
  22.78450000  7.82306000  1.37732000
  21.85092000 17.84293000  7.09191000
  13.88835000  4.02195000  7.09514000
  13.90225000 17.37308000  7.84737000
  21.88539000  3.52512000  7.87538000
  22.86666000 13.21557000 13.60641000
  14.90380000  8.59929000  0.57962000
  14.87371000  3.45241000  7.89471000
  22.83591000 17.27348000  7.89249000
  13.85405000 13.15436000 13.60291000
  21.85677000  8.49070000  0.58038000
  26.37190000 11.12024000  7.98141000
  10.39150000 11.15126000  7.95106000
  18.37360000  5.47738000 13.61754000
  18.37568000 14.68272000  0.59163000
   6.63606000  3.99268000  5.77455000
   5.56545000  3.39165000  6.64457000
  11.76490000  6.76785000  1.66092000
  12.82369000  7.37959000  0.79738000
   9.18848000  2.39516000  1.66820000
   9.19228000  1.17057000  0.80743000
   9.22036000  8.08042000  6.07326000
   9.18458000  9.33300000  6.89126000
   6.51143000  6.49066000  1.62051000
   5.46468000  7.15990000  0.78688000
  11.72487000  3.87280000  5.82657000
  12.78327000  3.25891000  6.68917000
  30.14011000 17.47041000  9.13704000
  31.18901000 18.10632000  8.27197000
  25.02369000 14.47421000 13.32750000
  23.96867000 13.85804000 14.19117000
  25.00257000 17.42559000  9.16006000
  23.94125000 18.03677000  8.29940000
  30.13773000 14.48053000 13.33238000
  31.16600000 13.80878000 14.19089000
  27.57657000 12.99717000  9.15103000
  27.58246000 11.73685000  8.34046000
  27.55760000 18.90382000 13.33874000
  27.55155000 20.12575000 14.20289000
   9.10228000  5.39274000  3.77009000
  27.61569000 15.93522000 11.22230000
   6.52898000  5.21643000  5.40147000
   7.59114000  3.20651000  5.47197000
  10.78853000  6.20134000  1.06462000
  11.92345000  6.86017000  2.92439000
   9.19720000  2.21469000  2.93287000
   9.17897000  3.52272000  1.07113000
   8.15194000  7.36139000  6.01107000
  10.32167000  7.82654000  5.49013000
   7.61401000  6.24132000  1.03766000
   6.23346000  6.22498000  2.85127000
  10.75265000  3.12070000  5.47876000
  11.87808000  5.09795000  5.50434000
  30.30351000 16.24430000  9.46950000
  29.15345000 18.20859000  9.47915000
  24.86375000 14.38498000 12.06323000
  26.00285000 15.04003000 13.92158000
  25.98231000 18.17449000  9.49422000
  24.84550000 16.20276000  9.49340000
  30.29386000 14.41644000 12.06307000
  29.17073000 15.05783000 13.93734000
  26.43265000 13.47225000  9.46731000
  28.70975000 13.49655000  9.47699000
  27.55948000 19.08668000 12.07428000
  27.56036000 17.77353000 13.93324000
   8.01601000  7.87056000  3.54398000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  118410
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  118458
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  118458
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  118458

 maximum and minimum number of plane-waves per node :      4971     4896

 maximum number of plane-waves:    118458
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   33
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34


 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 MPI-rank0   238789. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22776. kBytes
   fftplans  :      11433. kBytes
   grid      :      34043. kBytes
   one-center:        155. kBytes
   wavefun   :     140382. kBytes
 
     INWAV:  cpu time   10.4614: real time   10.6601
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

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


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


 Maximum index for augmentation-charges          679 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.108
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0031: real time    0.0031


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


    POTLOK:  cpu time    0.4728: real time    0.4739
    SETDIJ:  cpu time    0.0229: real time    0.0231
    TRIAL :  cpu time   16.1211: real time   16.1550
    CORREC:  cpu time    4.8223: real time    4.8331
    CHARGE:  cpu time    1.3976: real time    1.4005
    --------------------------------------------
      LOOP:  cpu time   22.8985: real time   22.9491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7333081E+03  (-0.5737498E-06)
 number of electron     467.9999997 magnetization       6.0000001
 augmentation part       81.2953226 magnetization       3.9775126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.82296982
  Ewald energy   TEWEN  =     32856.47064800
  -Hartree energ DENC   =    -60251.25606747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1865.55474128
  PAW double counting   =     44683.75267775   -45950.69256703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5365.17828179
  atomic energy  EATOM  =     31156.21775863
  ---------------------------------------------------
  free energy    TOTEN  =      -733.30812082 eV

  energy without entropy =     -733.30812082  energy(sigma->0) =     -733.30812082


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




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


    POTLOK:  cpu time    0.4603: real time    0.4613
    SETDIJ:  cpu time    0.0231: real time    0.0231
    TRIAL :  cpu time   15.9179: real time   15.9503
    CORREC:  cpu time    4.7377: real time    4.7499
    EDDIAG:  cpu time    4.9085: real time    4.9180
    CHARGE:  cpu time    1.3427: real time    1.3453
    --------------------------------------------
      LOOP:  cpu time   27.3936: real time   27.4649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5686597E-06  (-0.3185849E-06)
 number of electron     467.9999997 magnetization       6.0000001
 augmentation part       81.2953432 magnetization       3.9775107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.82296982
  Ewald energy   TEWEN  =     32856.47064800
  -Hartree energ DENC   =    -60251.24134327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1865.55461591
  PAW double counting   =     44683.74503852   -45950.68176145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5365.19604755
  atomic energy  EATOM  =     31156.21775863
  ---------------------------------------------------
  free energy    TOTEN  =      -733.30812139 eV

  energy without entropy =     -733.30812139  energy(sigma->0) =     -733.30812139


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


  average scaling for gradient   1.0144


 average (electrostatic) potential at core
  the test charge radii are     0.9521  1.0452  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.6533       2 -41.6131       3 -41.6156       4 -41.7894       5 -41.7708
       6 -41.7695       7 -93.5324       8 -92.2067       9 -40.9816      10 -40.8869
      11 -40.8558      12 -40.8568      13 -40.8825      14 -40.8809      15 -40.9751
      16 -40.9103      17 -40.9117      18 -40.9738      19 -40.8833      20 -40.8827
      21 -40.9323      22 -40.9194      23 -40.8764      24 -40.8767      25 -40.8968
      26 -40.8945      27 -40.9299      28 -40.9201      29 -40.9194      30 -40.9310
      31 -40.8956      32 -40.8933      33 -57.8606      34 -57.8052      35 -57.7470
      36 -57.7479      37 -57.7723      38 -57.7700      39 -57.8539      40 -57.8092
      41 -57.8096      42 -57.8529      43 -57.7734      44 -57.7719      45 -57.8212
      46 -57.8286      47 -57.7589      48 -57.7594      49 -57.7804      50 -57.7821
      51 -57.8134      52 -57.8227      53 -57.8228      54 -57.8144      55 -57.7788
      56 -57.7807      57 -60.8365      58 -58.1762      59 -60.6534      60 -58.0570
      61 -60.6728      62 -58.0802      63 -60.7270      64 -58.1578      65 -60.7250
      66 -58.1566      67 -60.6739      68 -58.0820      69 -60.7370      70 -58.1619
      71 -60.7305      72 -58.0742      73 -60.7441      74 -58.0962      75 -60.7268
      76 -58.1508      77 -60.7273      78 -58.1509      79 -60.7420      80 -58.0942
      81 -78.7996      82 -79.0331      83 -79.6811      84 -79.5036      85 -79.3871
      86 -79.3871      87 -79.4139      88 -79.3928      89 -79.6058      90 -79.5002
      91 -79.5012      92 -79.5990      93 -79.4141      94 -79.3939      95 -79.5677
      96 -79.4750      97 -79.4666      98 -79.4664      99 -79.4776     100 -79.4774
     101 -79.5596     102 -79.4711     103 -79.4713     104 -79.5599     105 -79.4758
     106 -79.4755     107 -79.4955
 
 
 
 E-fermi :  -3.4199     XC(G=0):  -3.0247     alpha+bet : -1.9457


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9955      1.00000
      2     -25.9542      1.00000
      3     -25.9312      1.00000
      4     -25.9212      1.00000
      5     -25.9205      1.00000
      6     -25.9180      1.00000
      7     -25.9149      1.00000
      8     -25.8980      1.00000
      9     -25.8910      1.00000
     10     -25.8640      1.00000
     11     -25.8410      1.00000
     12     -25.8252      1.00000
     13     -23.8150      1.00000
     14     -23.7473      1.00000
     15     -23.7370      1.00000
     16     -23.7355      1.00000
     17     -23.7220      1.00000
     18     -23.7149      1.00000
     19     -23.6912      1.00000
     20     -23.6896      1.00000
     21     -23.6710      1.00000
     22     -23.6458      1.00000
     23     -23.6372      1.00000
     24     -23.6041      1.00000
     25     -22.2537      1.00000
     26     -22.1616      1.00000
     27     -21.8677      1.00000
     28     -20.3655      1.00000
     29     -20.3650      1.00000
     30     -20.3556      1.00000
     31     -20.3334      1.00000
     32     -20.3322      1.00000
     33     -20.3111      1.00000
     34     -18.0552      1.00000
     35     -18.0474      1.00000
     36     -18.0425      1.00000
     37     -18.0114      1.00000
     38     -18.0047      1.00000
     39     -17.9866      1.00000
     40     -17.4497      1.00000
     41     -17.4494      1.00000
     42     -17.4357      1.00000
     43     -17.4170      1.00000
     44     -17.4162      1.00000
     45     -17.3943      1.00000
     46     -15.3948      1.00000
     47     -15.3415      1.00000
     48     -15.3256      1.00000
     49     -15.3141      1.00000
     50     -15.2832      1.00000
     51     -15.2723      1.00000
     52     -13.9493      1.00000
     53     -13.9425      1.00000
     54     -13.9372      1.00000
     55     -13.9119      1.00000
     56     -13.9078      1.00000
     57     -13.8874      1.00000
     58     -13.5599      1.00000
     59     -13.4268      1.00000
     60     -13.3752      1.00000
     61     -13.3498      1.00000
     62     -13.2742      1.00000
     63     -13.2661      1.00000
     64     -12.7020      1.00000
     65     -12.6371      1.00000
     66     -12.6214      1.00000
     67     -12.6093      1.00000
     68     -12.5726      1.00000
     69     -12.5631      1.00000
     70     -11.8925      1.00000
     71     -11.8019      1.00000
     72     -11.7792      1.00000
     73     -11.7474      1.00000
     74     -11.7250      1.00000
     75     -11.7142      1.00000
     76     -11.6976      1.00000
     77     -11.6250      1.00000
     78     -11.6170      1.00000
     79     -11.5913      1.00000
     80     -11.5705      1.00000
     81     -11.5140      1.00000
     82     -11.4701      1.00000
     83     -11.4328      1.00000
     84     -11.4124      1.00000
     85     -11.2911      1.00000
     86     -11.2490      1.00000
     87     -11.1717      1.00000
     88     -10.8485      1.00000
     89     -10.7887      1.00000
     90     -10.7661      1.00000
     91     -10.7578      1.00000
     92     -10.7460      1.00000
     93     -10.7293      1.00000
     94     -10.3531      1.00000
     95     -10.1507      1.00000
     96     -10.1275      1.00000
     97     -10.1212      1.00000
     98     -10.1179      1.00000
     99     -10.0846      1.00000
    100     -10.0761      1.00000
    101     -10.0470      1.00000
    102     -10.0368      1.00000
    103     -10.0053      1.00000
    104      -9.9474      1.00000
    105      -9.9020      1.00000
    106      -9.8991      1.00000
    107      -9.8870      1.00000
    108      -9.8776      1.00000
    109      -9.8386      1.00000
    110      -9.8161      1.00000
    111      -9.8095      1.00000
    112      -9.7984      1.00000
    113      -9.7823      1.00000
    114      -9.7740      1.00000
    115      -9.7522      1.00000
    116      -9.7484      1.00000
    117      -9.7447      1.00000
    118      -9.7254      1.00000
    119      -9.7216      1.00000
    120      -9.7083      1.00000
    121      -9.6670      1.00000
    122      -9.6360      1.00000
    123      -9.5945      1.00000
    124      -9.3883      1.00000
    125      -9.3689      1.00000
    126      -9.2782      1.00000
    127      -9.2444      1.00000
    128      -9.2037      1.00000
    129      -9.1828      1.00000
    130      -9.1727      1.00000
    131      -9.1626      1.00000
    132      -9.1503      1.00000
    133      -9.1432      1.00000
    134      -9.1295      1.00000
    135      -9.1270      1.00000
    136      -9.1163      1.00000
    137      -9.0969      1.00000
    138      -9.0719      1.00000
    139      -9.0504      1.00000
    140      -9.0145      1.00000
    141      -8.9831      1.00000
    142      -8.9634      1.00000
    143      -8.8437      1.00000
    144      -8.7996      1.00000
    145      -8.7878      1.00000
    146      -8.7273      1.00000
    147      -8.6763      1.00000
    148      -8.6481      1.00000
    149      -8.6305      1.00000
    150      -8.5391      1.00000
    151      -8.4961      1.00000
    152      -8.4856      1.00000
    153      -8.4183      1.00000
    154      -8.3785      1.00000
    155      -8.3434      1.00000
    156      -8.3180      1.00000
    157      -8.2675      1.00000
    158      -8.2629      1.00000
    159      -8.2345      1.00000
    160      -8.2290      1.00000
    161      -8.1901      1.00000
    162      -8.1096      1.00000
    163      -7.9919      1.00000
    164      -7.9478      1.00000
    165      -7.9153      1.00000
    166      -7.8447      1.00000
    167      -7.8310      1.00000
    168      -7.8197      1.00000
    169      -7.7908      1.00000
    170      -7.7704      1.00000
    171      -7.6980      1.00000
    172      -7.6786      1.00000
    173      -7.5375      1.00000
    174      -7.3595      1.00000
    175      -7.2699      1.00000
    176      -7.1685      1.00000
    177      -7.1442      1.00000
    178      -7.1242      1.00000
    179      -7.0539      1.00000
    180      -7.0488      1.00000
    181      -7.0391      1.00000
    182      -7.0227      1.00000
    183      -6.9627      1.00000
    184      -6.9518      1.00000
    185      -6.6738      1.00000
    186      -6.6665      1.00000
    187      -6.6524      1.00000
    188      -6.6419      1.00000
    189      -6.5737      1.00000
    190      -6.5722      1.00000
    191      -6.5609      1.00000
    192      -6.3601      1.00000
    193      -6.3224      1.00000
    194      -6.3008      1.00000
    195      -6.2823      1.00000
    196      -6.2696      1.00000
    197      -6.1702      1.00000
    198      -6.1408      1.00000
    199      -6.0479      1.00000
    200      -5.9600      1.00000
    201      -5.9507      1.00000
    202      -5.9279      1.00000
    203      -5.8866      1.00000
    204      -5.8110      1.00000
    205      -5.7832      1.00000
    206      -5.7672      1.00000
    207      -5.7590      1.00000
    208      -5.7256      1.00000
    209      -5.7013      1.00000
    210      -5.6967      1.00000
    211      -5.6623      1.00000
    212      -5.6361      1.00000
    213      -5.5950      1.00000
    214      -5.5388      1.00000
    215      -5.4885      1.00000
    216      -5.4754      1.00000
    217      -5.4683      1.00000
    218      -5.4051      1.00000
    219      -5.3919      1.00000
    220      -5.3862      1.00000
    221      -5.3789      1.00000
    222      -5.3635      1.00000
    223      -5.3270      1.00000
    224      -5.3255      1.00000
    225      -5.3084      1.00000
    226      -5.3031      1.00000
    227      -5.3019      1.00000
    228      -5.2797      1.00000
    229      -5.2245      1.00000
    230      -5.1209      1.00000
    231      -4.9738      1.00000
    232      -4.8680      1.00000
    233      -4.8533      1.00000
    234      -4.7497      1.00000
    235      -4.7351      1.00000
    236      -4.4705      1.00000
    237      -4.3758      1.00000
    238      -3.2813      0.00000
    239      -1.6885      0.00000
    240      -1.6690      0.00000
    241      -1.6435      0.00000
    242      -1.6159      0.00000
    243      -1.5717      0.00000
    244      -1.5449      0.00000
    245      -0.2710      0.00000
    246      -0.1872      0.00000
    247      -0.1791      0.00000
    248      -0.1712      0.00000
    249      -0.1445      0.00000
    250      -0.1381      0.00000
    251      -0.1147      0.00000
    252       0.0376      0.00000
    253       0.0576      0.00000
    254       0.0615      0.00000
    255       0.1457      0.00000
    256       0.1780      0.00000
    257       0.2601      0.00000
    258       0.2913      0.00000
    259       0.7599      0.00000
    260       0.8889      0.00000
    261       0.9299      0.00000
    262       1.0063      0.00000
    263       1.0754      0.00000
    264       1.1053      0.00000
    265       1.2008      0.00000
    266       1.3922      0.00000
    267       1.4049      0.00000
    268       1.4252      0.00000
    269       1.5488      0.00000
    270       1.5935      0.00000
    271       1.6253      0.00000
    272       1.6541      0.00000
    273       1.7186      0.00000
    274       1.7414      0.00000
    275       1.7707      0.00000
    276       1.8030      0.00000
    277       1.8348      0.00000
    278       1.8643      0.00000
    279       1.9078      0.00000
    280       1.9574      0.00000
    281       2.0065      0.00000
    282       2.0148      0.00000
    283       2.0313      0.00000
    284       2.0906      0.00000
    285       2.1067      0.00000
    286       2.1983      0.00000
    287       2.2144      0.00000
    288       2.2209      0.00000
    289       2.2701      0.00000
    290       2.3557      0.00000
    291       2.3952      0.00000
    292       2.4284      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9955      1.00000
      2     -25.9542      1.00000
      3     -25.9312      1.00000
      4     -25.9212      1.00000
      5     -25.9206      1.00000
      6     -25.9180      1.00000
      7     -25.9149      1.00000
      8     -25.8980      1.00000
      9     -25.8911      1.00000
     10     -25.8640      1.00000
     11     -25.8410      1.00000
     12     -25.8252      1.00000
     13     -23.8150      1.00000
     14     -23.7473      1.00000
     15     -23.7370      1.00000
     16     -23.7355      1.00000
     17     -23.7220      1.00000
     18     -23.7149      1.00000
     19     -23.6912      1.00000
     20     -23.6896      1.00000
     21     -23.6710      1.00000
     22     -23.6458      1.00000
     23     -23.6372      1.00000
     24     -23.6042      1.00000
     25     -22.2537      1.00000
     26     -22.1616      1.00000
     27     -21.8677      1.00000
     28     -20.3655      1.00000
     29     -20.3650      1.00000
     30     -20.3556      1.00000
     31     -20.3334      1.00000
     32     -20.3322      1.00000
     33     -20.3111      1.00000
     34     -18.0542      1.00000
     35     -18.0469      1.00000
     36     -18.0425      1.00000
     37     -18.0124      1.00000
     38     -18.0052      1.00000
     39     -17.9868      1.00000
     40     -17.4497      1.00000
     41     -17.4494      1.00000
     42     -17.4357      1.00000
     43     -17.4170      1.00000
     44     -17.4162      1.00000
     45     -17.3943      1.00000
     46     -15.3765      1.00000
     47     -15.3387      1.00000
     48     -15.3265      1.00000
     49     -15.3240      1.00000
     50     -15.2944      1.00000
     51     -15.2733      1.00000
     52     -13.9504      1.00000
     53     -13.9419      1.00000
     54     -13.9360      1.00000
     55     -13.9141      1.00000
     56     -13.9090      1.00000
     57     -13.8875      1.00000
     58     -13.5142      1.00000
     59     -13.4417      1.00000
     60     -13.3637      1.00000
     61     -13.3429      1.00000
     62     -13.3232      1.00000
     63     -13.2724      1.00000
     64     -12.6823      1.00000
     65     -12.6307      1.00000
     66     -12.6217      1.00000
     67     -12.6132      1.00000
     68     -12.5836      1.00000
     69     -12.5638      1.00000
     70     -11.9002      1.00000
     71     -11.8057      1.00000
     72     -11.7937      1.00000
     73     -11.7529      1.00000
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     75     -11.6874      1.00000
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     77     -11.6321      1.00000
     78     -11.6211      1.00000
     79     -11.6019      1.00000
     80     -11.5816      1.00000
     81     -11.5440      1.00000
     82     -11.4980      1.00000
     83     -11.3973      1.00000
     84     -11.3803      1.00000
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     86     -11.2586      1.00000
     87     -11.1781      1.00000
     88     -10.8486      1.00000
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     91     -10.7562      1.00000
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     95     -10.1500      1.00000
     96     -10.1381      1.00000
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     98     -10.1092      1.00000
     99     -10.0862      1.00000
    100     -10.0797      1.00000
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    126      -9.2890      1.00000
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    134      -9.1277      1.00000
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    140      -9.0191      1.00000
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    144      -8.7923      1.00000
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    150      -8.5341      1.00000
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    160      -8.2264      1.00000
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    192      -6.3606      1.00000
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    196      -6.2698      1.00000
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    198      -6.1420      1.00000
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    200      -5.9605      1.00000
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    234      -4.7497      1.00000
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    238      -3.2813      0.00000
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    251      -0.1155      0.00000
    252       0.0380      0.00000
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    254       0.1105      0.00000
    255       0.1502      0.00000
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    261       0.8686      0.00000
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    263       1.1277      0.00000
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    268       1.5284      0.00000
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    270       1.6101      0.00000
    271       1.6394      0.00000
    272       1.7157      0.00000
    273       1.7451      0.00000
    274       1.7867      0.00000
    275       1.8153      0.00000
    276       1.8357      0.00000
    277       1.8657      0.00000
    278       1.8792      0.00000
    279       1.8915      0.00000
    280       1.9188      0.00000
    281       1.9531      0.00000
    282       1.9678      0.00000
    283       1.9996      0.00000
    284       2.0507      0.00000
    285       2.0773      0.00000
    286       2.0900      0.00000
    287       2.1372      0.00000
    288       2.1651      0.00000
    289       2.2043      0.00000
    290       2.2444      0.00000
    291       2.3976      0.00000
    292       2.4299      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9955      1.00000
      2     -25.9543      1.00000
      3     -25.9312      1.00000
      4     -25.9212      1.00000
      5     -25.9206      1.00000
      6     -25.9180      1.00000
      7     -25.9149      1.00000
      8     -25.8980      1.00000
      9     -25.8911      1.00000
     10     -25.8640      1.00000
     11     -25.8410      1.00000
     12     -25.8252      1.00000
     13     -23.8150      1.00000
     14     -23.7473      1.00000
     15     -23.7370      1.00000
     16     -23.7355      1.00000
     17     -23.7220      1.00000
     18     -23.7149      1.00000
     19     -23.6912      1.00000
     20     -23.6896      1.00000
     21     -23.6710      1.00000
     22     -23.6458      1.00000
     23     -23.6372      1.00000
     24     -23.6041      1.00000
     25     -22.2537      1.00000
     26     -22.1616      1.00000
     27     -21.8677      1.00000
     28     -20.3655      1.00000
     29     -20.3650      1.00000
     30     -20.3557      1.00000
     31     -20.3334      1.00000
     32     -20.3322      1.00000
     33     -20.3111      1.00000
     34     -18.0525      1.00000
     35     -18.0479      1.00000
     36     -18.0439      1.00000
     37     -18.0109      1.00000
     38     -18.0056      1.00000
     39     -17.9872      1.00000
     40     -17.4497      1.00000
     41     -17.4494      1.00000
     42     -17.4357      1.00000
     43     -17.4170      1.00000
     44     -17.4162      1.00000
     45     -17.3943      1.00000
     46     -15.3737      1.00000
     47     -15.3502      1.00000
     48     -15.3258      1.00000
     49     -15.3103      1.00000
     50     -15.2997      1.00000
     51     -15.2736      1.00000
     52     -13.9482      1.00000
     53     -13.9435      1.00000
     54     -13.9378      1.00000
     55     -13.9134      1.00000
     56     -13.9078      1.00000
     57     -13.8883      1.00000
     58     -13.5150      1.00000
     59     -13.4333      1.00000
     60     -13.3773      1.00000
     61     -13.3380      1.00000
     62     -13.3239      1.00000
     63     -13.2708      1.00000
     64     -12.6792      1.00000
     65     -12.6409      1.00000
     66     -12.6188      1.00000
     67     -12.6034      1.00000
     68     -12.5887      1.00000
     69     -12.5639      1.00000
     70     -11.9036      1.00000
     71     -11.7975      1.00000
     72     -11.7833      1.00000
     73     -11.7459      1.00000
     74     -11.7172      1.00000
     75     -11.6959      1.00000
     76     -11.6750      1.00000
     77     -11.6265      1.00000
     78     -11.6226      1.00000
     79     -11.6112      1.00000
     80     -11.6030      1.00000
     81     -11.5208      1.00000
     82     -11.4869      1.00000
     83     -11.3872      1.00000
     84     -11.3564      1.00000
     85     -11.3123      1.00000
     86     -11.2864      1.00000
     87     -11.1728      1.00000
     88     -10.8363      1.00000
     89     -10.7918      1.00000
     90     -10.7669      1.00000
     91     -10.7565      1.00000
     92     -10.7500      1.00000
     93     -10.7321      1.00000
     94     -10.3528      1.00000
     95     -10.1470      1.00000
     96     -10.1378      1.00000
     97     -10.1192      1.00000
     98     -10.1122      1.00000
     99     -10.0895      1.00000
    100     -10.0846      1.00000
    101     -10.0422      1.00000
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    103     -10.0040      1.00000
    104      -9.9502      1.00000
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    106      -9.8944      1.00000
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    113      -9.7830      1.00000
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    150      -8.5369      1.00000
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    192      -6.3604      1.00000
    193      -6.3227      1.00000
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    200      -5.9599      1.00000
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    222      -5.3624      1.00000
    223      -5.3270      1.00000
    224      -5.3233      1.00000
    225      -5.3078      1.00000
    226      -5.3021      1.00000
    227      -5.3011      1.00000
    228      -5.2792      1.00000
    229      -5.2258      1.00000
    230      -5.1210      1.00000
    231      -4.9737      1.00000
    232      -4.8681      1.00000
    233      -4.8535      1.00000
    234      -4.7493      1.00000
    235      -4.7349      1.00000
    236      -4.4697      1.00000
    237      -4.3763      1.00000
    238      -3.2816      0.00000
    239      -1.6841      0.00000
    240      -1.6543      0.00000
    241      -1.6383      0.00000
    242      -1.6093      0.00000
    243      -1.5913      0.00000
    244      -1.5618      0.00000
    245      -0.2656      0.00000
    246      -0.1867      0.00000
    247      -0.1776      0.00000
    248      -0.1714      0.00000
    249      -0.1455      0.00000
    250      -0.1374      0.00000
    251      -0.1164      0.00000
    252       0.0420      0.00000
    253       0.0817      0.00000
    254       0.1111      0.00000
    255       0.1431      0.00000
    256       0.1682      0.00000
    257       0.2132      0.00000
    258       0.2742      0.00000
    259       0.7332      0.00000
    260       0.8464      0.00000
    261       0.8887      0.00000
    262       0.9527      0.00000
    263       1.1328      0.00000
    264       1.2037      0.00000
    265       1.2645      0.00000
    266       1.3284      0.00000
    267       1.3941      0.00000
    268       1.5273      0.00000
    269       1.5577      0.00000
    270       1.6102      0.00000
    271       1.6302      0.00000
    272       1.7215      0.00000
    273       1.7446      0.00000
    274       1.7825      0.00000
    275       1.8023      0.00000
    276       1.8546      0.00000
    277       1.8648      0.00000
    278       1.8893      0.00000
    279       1.9068      0.00000
    280       1.9346      0.00000
    281       1.9614      0.00000
    282       1.9772      0.00000
    283       1.9965      0.00000
    284       2.0335      0.00000
    285       2.0668      0.00000
    286       2.0974      0.00000
    287       2.1185      0.00000
    288       2.1968      0.00000
    289       2.2109      0.00000
    290       2.2756      0.00000
    291       2.3552      0.00000
    292       2.3920      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9955      1.00000
      2     -25.9543      1.00000
      3     -25.9312      1.00000
      4     -25.9212      1.00000
      5     -25.9206      1.00000
      6     -25.9180      1.00000
      7     -25.9149      1.00000
      8     -25.8980      1.00000
      9     -25.8911      1.00000
     10     -25.8640      1.00000
     11     -25.8410      1.00000
     12     -25.8252      1.00000
     13     -23.8150      1.00000
     14     -23.7473      1.00000
     15     -23.7370      1.00000
     16     -23.7355      1.00000
     17     -23.7220      1.00000
     18     -23.7149      1.00000
     19     -23.6912      1.00000
     20     -23.6896      1.00000
     21     -23.6710      1.00000
     22     -23.6458      1.00000
     23     -23.6372      1.00000
     24     -23.6041      1.00000
     25     -22.2537      1.00000
     26     -22.1616      1.00000
     27     -21.8677      1.00000
     28     -20.3655      1.00000
     29     -20.3650      1.00000
     30     -20.3556      1.00000
     31     -20.3334      1.00000
     32     -20.3322      1.00000
     33     -20.3111      1.00000
     34     -18.0527      1.00000
     35     -18.0484      1.00000
     36     -18.0434      1.00000
     37     -18.0111      1.00000
     38     -18.0049      1.00000
     39     -17.9876      1.00000
     40     -17.4497      1.00000
     41     -17.4494      1.00000
     42     -17.4357      1.00000
     43     -17.4170      1.00000
     44     -17.4162      1.00000
     45     -17.3943      1.00000
     46     -15.3734      1.00000
     47     -15.3519      1.00000
     48     -15.3264      1.00000
     49     -15.3124      1.00000
     50     -15.2893      1.00000
     51     -15.2799      1.00000
     52     -13.9486      1.00000
     53     -13.9430      1.00000
     54     -13.9380      1.00000
     55     -13.9136      1.00000
     56     -13.9067      1.00000
     57     -13.8894      1.00000
     58     -13.5039      1.00000
     59     -13.4486      1.00000
     60     -13.3779      1.00000
     61     -13.3415      1.00000
     62     -13.3190      1.00000
     63     -13.2671      1.00000
     64     -12.6786      1.00000
     65     -12.6392      1.00000
     66     -12.6226      1.00000
     67     -12.6077      1.00000
     68     -12.5765      1.00000
     69     -12.5704      1.00000
     70     -11.8982      1.00000
     71     -11.8108      1.00000
     72     -11.7813      1.00000
     73     -11.7413      1.00000
     74     -11.7135      1.00000
     75     -11.6983      1.00000
     76     -11.6803      1.00000
     77     -11.6246      1.00000
     78     -11.6190      1.00000
     79     -11.6126      1.00000
     80     -11.6066      1.00000
     81     -11.5088      1.00000
     82     -11.4854      1.00000
     83     -11.3889      1.00000
     84     -11.3727      1.00000
     85     -11.3100      1.00000
     86     -11.2799      1.00000
     87     -11.1724      1.00000
     88     -10.8366      1.00000
     89     -10.7916      1.00000
     90     -10.7649      1.00000
     91     -10.7603      1.00000
     92     -10.7448      1.00000
     93     -10.7348      1.00000
     94     -10.3531      1.00000
     95     -10.1516      1.00000
     96     -10.1316      1.00000
     97     -10.1215      1.00000
     98     -10.1164      1.00000
     99     -10.0839      1.00000
    100     -10.0756      1.00000
    101     -10.0503      1.00000
    102     -10.0367      1.00000
    103     -10.0106      1.00000
    104      -9.9499      1.00000
    105      -9.9003      1.00000
    106      -9.8960      1.00000
    107      -9.8775      1.00000
    108      -9.8622      1.00000
    109      -9.8489      1.00000
    110      -9.8163      1.00000
    111      -9.8041      1.00000
    112      -9.8014      1.00000
    113      -9.7855      1.00000
    114      -9.7727      1.00000
    115      -9.7551      1.00000
    116      -9.7502      1.00000
    117      -9.7480      1.00000
    118      -9.7221      1.00000
    119      -9.7197      1.00000
    120      -9.7081      1.00000
    121      -9.6622      1.00000
    122      -9.6439      1.00000
    123      -9.5904      1.00000
    124      -9.3948      1.00000
    125      -9.3779      1.00000
    126      -9.2876      1.00000
    127      -9.2441      1.00000
    128      -9.2120      1.00000
    129      -9.1779      1.00000
    130      -9.1685      1.00000
    131      -9.1663      1.00000
    132      -9.1485      1.00000
    133      -9.1405      1.00000
    134      -9.1300      1.00000
    135      -9.1202      1.00000
    136      -9.1066      1.00000
    137      -9.0963      1.00000
    138      -9.0751      1.00000
    139      -9.0440      1.00000
    140      -9.0123      1.00000
    141      -8.9811      1.00000
    142      -8.9592      1.00000
    143      -8.8370      1.00000
    144      -8.8011      1.00000
    145      -8.7854      1.00000
    146      -8.7362      1.00000
    147      -8.6769      1.00000
    148      -8.6486      1.00000
    149      -8.6327      1.00000
    150      -8.5376      1.00000
    151      -8.4950      1.00000
    152      -8.4860      1.00000
    153      -8.4189      1.00000
    154      -8.3859      1.00000
    155      -8.3491      1.00000
    156      -8.3201      1.00000
    157      -8.2783      1.00000
    158      -8.2633      1.00000
    159      -8.2421      1.00000
    160      -8.2315      1.00000
    161      -8.1765      1.00000
    162      -8.1123      1.00000
    163      -7.9660      1.00000
    164      -7.9342      1.00000
    165      -7.9064      1.00000
    166      -7.8659      1.00000
    167      -7.8448      1.00000
    168      -7.8034      1.00000
    169      -7.7950      1.00000
    170      -7.7682      1.00000
    171      -7.7083      1.00000
    172      -7.6829      1.00000
    173      -7.5312      1.00000
    174      -7.3674      1.00000
    175      -7.2640      1.00000
    176      -7.1593      1.00000
    177      -7.1487      1.00000
    178      -7.1318      1.00000
    179      -7.0547      1.00000
    180      -7.0467      1.00000
    181      -7.0345      1.00000
    182      -7.0258      1.00000
    183      -6.9614      1.00000
    184      -6.9518      1.00000
    185      -6.6726      1.00000
    186      -6.6705      1.00000
    187      -6.6482      1.00000
    188      -6.6437      1.00000
    189      -6.5744      1.00000
    190      -6.5714      1.00000
    191      -6.5607      1.00000
    192      -6.3602      1.00000
    193      -6.3227      1.00000
    194      -6.3008      1.00000
    195      -6.2811      1.00000
    196      -6.2708      1.00000
    197      -6.1686      1.00000
    198      -6.1428      1.00000
    199      -6.0469      1.00000
    200      -5.9612      1.00000
    201      -5.9504      1.00000
    202      -5.9292      1.00000
    203      -5.8651      1.00000
    204      -5.8316      1.00000
    205      -5.7787      1.00000
    206      -5.7701      1.00000
    207      -5.7485      1.00000
    208      -5.7344      1.00000
    209      -5.7066      1.00000
    210      -5.6812      1.00000
    211      -5.6707      1.00000
    212      -5.6417      1.00000
    213      -5.5952      1.00000
    214      -5.5502      1.00000
    215      -5.4921      1.00000
    216      -5.4720      1.00000
    217      -5.4687      1.00000
    218      -5.4019      1.00000
    219      -5.3891      1.00000
    220      -5.3851      1.00000
    221      -5.3778      1.00000
    222      -5.3610      1.00000
    223      -5.3272      1.00000
    224      -5.3246      1.00000
    225      -5.3075      1.00000
    226      -5.3028      1.00000
    227      -5.3017      1.00000
    228      -5.2790      1.00000
    229      -5.2257      1.00000
    230      -5.1207      1.00000
    231      -4.9742      1.00000
    232      -4.8680      1.00000
    233      -4.8534      1.00000
    234      -4.7493      1.00000
    235      -4.7348      1.00000
    236      -4.4698      1.00000
    237      -4.3762      1.00000
    238      -3.2816      0.00000
    239      -1.6816      0.00000
    240      -1.6568      0.00000
    241      -1.6378      0.00000
    242      -1.6210      0.00000
    243      -1.5818      0.00000
    244      -1.5595      0.00000
    245      -0.2651      0.00000
    246      -0.1860      0.00000
    247      -0.1788      0.00000
    248      -0.1720      0.00000
    249      -0.1444      0.00000
    250      -0.1372      0.00000
    251      -0.1166      0.00000
    252       0.0421      0.00000
    253       0.0923      0.00000
    254       0.1123      0.00000
    255       0.1439      0.00000
    256       0.1548      0.00000
    257       0.2080      0.00000
    258       0.2771      0.00000
    259       0.7327      0.00000
    260       0.8487      0.00000
    261       0.8939      0.00000
    262       0.9477      0.00000
    263       1.1284      0.00000
    264       1.1999      0.00000
    265       1.2787      0.00000
    266       1.3138      0.00000
    267       1.3989      0.00000
    268       1.5372      0.00000
    269       1.5629      0.00000
    270       1.5997      0.00000
    271       1.6273      0.00000
    272       1.7200      0.00000
    273       1.7699      0.00000
    274       1.7919      0.00000
    275       1.7995      0.00000
    276       1.8423      0.00000
    277       1.8738      0.00000
    278       1.8949      0.00000
    279       1.9075      0.00000
    280       1.9300      0.00000
    281       1.9392      0.00000
    282       1.9586      0.00000
    283       1.9969      0.00000
    284       2.0308      0.00000
    285       2.0637      0.00000
    286       2.0816      0.00000
    287       2.1226      0.00000
    288       2.2024      0.00000
    289       2.2246      0.00000
    290       2.2966      0.00000
    291       2.3548      0.00000
    292       2.4211      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9781      1.00000
      2     -25.9341      1.00000
      3     -25.9157      1.00000
      4     -25.9058      1.00000
      5     -25.9034      1.00000
      6     -25.8963      1.00000
      7     -25.8849      1.00000
      8     -25.8676      1.00000
      9     -25.8674      1.00000
     10     -25.8602      1.00000
     11     -25.8377      1.00000
     12     -25.8214      1.00000
     13     -23.7911      1.00000
     14     -23.7216      1.00000
     15     -23.7162      1.00000
     16     -23.7023      1.00000
     17     -23.6975      1.00000
     18     -23.6879      1.00000
     19     -23.6700      1.00000
     20     -23.6462      1.00000
     21     -23.6448      1.00000
     22     -23.6399      1.00000
     23     -23.6313      1.00000
     24     -23.5996      1.00000
     25     -21.9752      1.00000
     26     -21.7336      1.00000
     27     -21.0113      1.00000
     28     -20.3628      1.00000
     29     -20.3621      1.00000
     30     -20.3530      1.00000
     31     -20.3330      1.00000
     32     -20.3319      1.00000
     33     -20.3107      1.00000
     34     -18.0479      1.00000
     35     -18.0403      1.00000
     36     -18.0360      1.00000
     37     -18.0104      1.00000
     38     -18.0039      1.00000
     39     -17.9857      1.00000
     40     -17.4495      1.00000
     41     -17.4493      1.00000
     42     -17.4351      1.00000
     43     -17.4169      1.00000
     44     -17.4162      1.00000
     45     -17.3942      1.00000
     46     -15.3827      1.00000
     47     -15.3302      1.00000
     48     -15.3128      1.00000
     49     -15.3060      1.00000
     50     -15.2777      1.00000
     51     -15.2686      1.00000
     52     -13.9446      1.00000
     53     -13.9383      1.00000
     54     -13.9326      1.00000
     55     -13.9113      1.00000
     56     -13.9074      1.00000
     57     -13.8870      1.00000
     58     -13.5381      1.00000
     59     -13.4086      1.00000
     60     -13.3598      1.00000
     61     -13.3318      1.00000
     62     -13.2567      1.00000
     63     -13.2465      1.00000
     64     -12.6874      1.00000
     65     -12.6278      1.00000
     66     -12.6119      1.00000
     67     -12.6009      1.00000
     68     -12.5680      1.00000
     69     -12.5593      1.00000
     70     -11.8486      1.00000
     71     -11.7862      1.00000
     72     -11.7636      1.00000
     73     -11.7386      1.00000
     74     -11.7155      1.00000
     75     -11.6957      1.00000
     76     -11.6616      1.00000
     77     -11.6139      1.00000
     78     -11.6043      1.00000
     79     -11.5823      1.00000
     80     -11.5226      1.00000
     81     -11.4509      1.00000
     82     -11.4346      1.00000
     83     -11.4003      1.00000
     84     -11.3315      1.00000
     85     -11.2865      1.00000
     86     -11.1185      1.00000
     87     -11.0931      1.00000
     88     -10.8135      1.00000
     89     -10.7638      1.00000
     90     -10.7533      1.00000
     91     -10.7411      1.00000
     92     -10.7319      1.00000
     93     -10.6961      1.00000
     94     -10.2116      1.00000
     95     -10.1458      1.00000
     96     -10.1091      1.00000
     97     -10.0912      1.00000
     98     -10.0788      1.00000
     99     -10.0508      1.00000
    100     -10.0473      1.00000
    101     -10.0338      1.00000
    102      -9.9886      1.00000
    103      -9.9574      1.00000
    104      -9.9191      1.00000
    105      -9.8883      1.00000
    106      -9.8855      1.00000
    107      -9.8644      1.00000
    108      -9.8482      1.00000
    109      -9.8245      1.00000
    110      -9.8107      1.00000
    111      -9.7851      1.00000
    112      -9.7679      1.00000
    113      -9.7618      1.00000
    114      -9.7465      1.00000
    115      -9.7401      1.00000
    116      -9.7352      1.00000
    117      -9.7250      1.00000
    118      -9.7196      1.00000
    119      -9.7092      1.00000
    120      -9.6735      1.00000
    121      -9.6062      1.00000
    122      -9.5847      1.00000
    123      -9.4718      1.00000
    124      -9.3729      1.00000
    125      -9.3566      1.00000
    126      -9.2674      1.00000
    127      -9.2254      1.00000
    128      -9.1947      1.00000
    129      -9.1674      1.00000
    130      -9.1642      1.00000
    131      -9.1511      1.00000
    132      -9.1440      1.00000
    133      -9.1338      1.00000
    134      -9.1261      1.00000
    135      -9.1203      1.00000
    136      -9.1135      1.00000
    137      -9.0917      1.00000
    138      -9.0392      1.00000
    139      -9.0284      1.00000
    140      -8.9899      1.00000
    141      -8.9704      1.00000
    142      -8.8055      1.00000
    143      -8.7873      1.00000
    144      -8.7781      1.00000
    145      -8.7058      1.00000
    146      -8.6687      1.00000
    147      -8.6340      1.00000
    148      -8.4819      1.00000
    149      -8.4713      1.00000
    150      -8.4445      1.00000
    151      -8.4281      1.00000
    152      -8.4150      1.00000
    153      -8.3346      1.00000
    154      -8.3230      1.00000
    155      -8.2616      1.00000
    156      -8.2388      1.00000
    157      -8.2289      1.00000
    158      -8.2208      1.00000
    159      -8.1052      1.00000
    160      -8.0792      1.00000
    161      -7.9752      1.00000
    162      -7.9213      1.00000
    163      -7.8829      1.00000
    164      -7.8664      1.00000
    165      -7.8277      1.00000
    166      -7.8079      1.00000
    167      -7.6725      1.00000
    168      -7.6566      1.00000
    169      -7.6356      1.00000
    170      -7.5510      1.00000
    171      -7.5114      1.00000
    172      -7.4971      1.00000
    173      -7.1147      1.00000
    174      -7.1101      1.00000
    175      -7.0841      1.00000
    176      -7.0811      1.00000
    177      -7.0724      1.00000
    178      -7.0480      1.00000
    179      -7.0194      1.00000
    180      -6.9856      1.00000
    181      -6.8593      1.00000
    182      -6.8280      1.00000
    183      -6.6251      1.00000
    184      -6.6238      1.00000
    185      -6.5632      1.00000
    186      -6.5021      1.00000
    187      -6.4930      1.00000
    188      -6.4558      1.00000
    189      -6.2975      1.00000
    190      -6.2862      1.00000
    191      -6.2577      1.00000
    192      -6.1559      1.00000
    193      -6.1439      1.00000
    194      -6.1339      1.00000
    195      -6.1190      1.00000
    196      -6.0994      1.00000
    197      -6.0768      1.00000
    198      -6.0693      1.00000
    199      -5.8771      1.00000
    200      -5.8609      1.00000
    201      -5.8323      1.00000
    202      -5.8135      1.00000
    203      -5.7888      1.00000
    204      -5.7673      1.00000
    205      -5.7285      1.00000
    206      -5.7023      1.00000
    207      -5.6829      1.00000
    208      -5.6477      1.00000
    209      -5.6379      1.00000
    210      -5.6146      1.00000
    211      -5.5788      1.00000
    212      -5.5360      1.00000
    213      -5.5259      1.00000
    214      -5.5033      1.00000
    215      -5.4507      1.00000
    216      -5.4375      1.00000
    217      -5.3893      1.00000
    218      -5.3834      1.00000
    219      -5.3792      1.00000
    220      -5.3623      1.00000
    221      -5.3387      1.00000
    222      -5.3235      1.00000
    223      -5.3202      1.00000
    224      -5.3045      1.00000
    225      -5.3024      1.00000
    226      -5.2968      1.00000
    227      -5.2785      1.00000
    228      -5.1431      1.00000
    229      -4.1853      1.00000
    230      -3.4725      1.00000
    231      -3.4695      1.00000
    232      -3.3718      0.00000
    233      -3.3693      0.00000
    234      -2.7611      0.00000
    235      -2.3727      0.00000
    236      -2.3051      0.00000
    237      -2.2443      0.00000
    238      -2.0201      0.00000
    239      -1.6634      0.00000
    240      -1.6284      0.00000
    241      -1.5981      0.00000
    242      -1.5893      0.00000
    243      -1.5277      0.00000
    244      -1.4398      0.00000
    245      -0.2093      0.00000
    246      -0.1859      0.00000
    247      -0.1789      0.00000
    248      -0.1721      0.00000
    249      -0.1446      0.00000
    250      -0.1381      0.00000
    251      -0.1147      0.00000
    252       0.0623      0.00000
    253       0.0800      0.00000
    254       0.0936      0.00000
    255       0.1880      0.00000
    256       0.2082      0.00000
    257       0.2737      0.00000
    258       0.3040      0.00000
    259       0.7762      0.00000
    260       0.8970      0.00000
    261       0.9351      0.00000
    262       1.0327      0.00000
    263       1.0807      0.00000
    264       1.1266      0.00000
    265       1.2131      0.00000
    266       1.3977      0.00000
    267       1.4094      0.00000
    268       1.4316      0.00000
    269       1.5654      0.00000
    270       1.5987      0.00000
    271       1.6340      0.00000
    272       1.6672      0.00000
    273       1.7274      0.00000
    274       1.7484      0.00000
    275       1.7898      0.00000
    276       1.8162      0.00000
    277       1.8535      0.00000
    278       1.8704      0.00000
    279       1.9153      0.00000
    280       1.9666      0.00000
    281       2.0111      0.00000
    282       2.0261      0.00000
    283       2.0365      0.00000
    284       2.1022      0.00000
    285       2.1176      0.00000
    286       2.1974      0.00000
    287       2.2225      0.00000
    288       2.2283      0.00000
    289       2.3244      0.00000
    290       2.3844      0.00000
    291       2.4114      0.00000
    292       2.5135      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9781      1.00000
      2     -25.9341      1.00000
      3     -25.9157      1.00000
      4     -25.9058      1.00000
      5     -25.9034      1.00000
      6     -25.8963      1.00000
      7     -25.8849      1.00000
      8     -25.8676      1.00000
      9     -25.8674      1.00000
     10     -25.8603      1.00000
     11     -25.8377      1.00000
     12     -25.8214      1.00000
     13     -23.7911      1.00000
     14     -23.7216      1.00000
     15     -23.7162      1.00000
     16     -23.7023      1.00000
     17     -23.6975      1.00000
     18     -23.6879      1.00000
     19     -23.6701      1.00000
     20     -23.6462      1.00000
     21     -23.6448      1.00000
     22     -23.6399      1.00000
     23     -23.6313      1.00000
     24     -23.5996      1.00000
     25     -21.9752      1.00000
     26     -21.7336      1.00000
     27     -21.0113      1.00000
     28     -20.3628      1.00000
     29     -20.3621      1.00000
     30     -20.3530      1.00000
     31     -20.3331      1.00000
     32     -20.3319      1.00000
     33     -20.3107      1.00000
     34     -18.0466      1.00000
     35     -18.0397      1.00000
     36     -18.0360      1.00000
     37     -18.0116      1.00000
     38     -18.0044      1.00000
     39     -17.9859      1.00000
     40     -17.4495      1.00000
     41     -17.4493      1.00000
     42     -17.4351      1.00000
     43     -17.4169      1.00000
     44     -17.4162      1.00000
     45     -17.3943      1.00000
     46     -15.3612      1.00000
     47     -15.3341      1.00000
     48     -15.3131      1.00000
     49     -15.3096      1.00000
     50     -15.2922      1.00000
     51     -15.2698      1.00000
     52     -13.9457      1.00000
     53     -13.9375      1.00000
     54     -13.9311      1.00000
     55     -13.9138      1.00000
     56     -13.9087      1.00000
     57     -13.8872      1.00000
     58     -13.4848      1.00000
     59     -13.4308      1.00000
     60     -13.3437      1.00000
     61     -13.3322      1.00000
     62     -13.3027      1.00000
     63     -13.2544      1.00000
     64     -12.6629      1.00000
     65     -12.6272      1.00000
     66     -12.6095      1.00000
     67     -12.6023      1.00000
     68     -12.5815      1.00000
     69     -12.5604      1.00000
     70     -11.8582      1.00000
     71     -11.7992      1.00000
     72     -11.7814      1.00000
     73     -11.7295      1.00000
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    274       1.7963      0.00000
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    276       1.8465      0.00000
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    278       1.8862      0.00000
    279       1.9039      0.00000
    280       1.9266      0.00000
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    289       2.2106      0.00000
    290       2.2457      0.00000
    291       2.4000      0.00000
    292       2.4731      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9781      1.00000
      2     -25.9341      1.00000
      3     -25.9157      1.00000
      4     -25.9058      1.00000
      5     -25.9034      1.00000
      6     -25.8963      1.00000
      7     -25.8849      1.00000
      8     -25.8676      1.00000
      9     -25.8674      1.00000
     10     -25.8602      1.00000
     11     -25.8377      1.00000
     12     -25.8214      1.00000
     13     -23.7911      1.00000
     14     -23.7216      1.00000
     15     -23.7162      1.00000
     16     -23.7023      1.00000
     17     -23.6975      1.00000
     18     -23.6879      1.00000
     19     -23.6700      1.00000
     20     -23.6462      1.00000
     21     -23.6448      1.00000
     22     -23.6399      1.00000
     23     -23.6313      1.00000
     24     -23.5996      1.00000
     25     -21.9752      1.00000
     26     -21.7336      1.00000
     27     -21.0113      1.00000
     28     -20.3628      1.00000
     29     -20.3621      1.00000
     30     -20.3530      1.00000
     31     -20.3330      1.00000
     32     -20.3319      1.00000
     33     -20.3107      1.00000
     34     -18.0449      1.00000
     35     -18.0409      1.00000
     36     -18.0374      1.00000
     37     -18.0099      1.00000
     38     -18.0048      1.00000
     39     -17.9862      1.00000
     40     -17.4495      1.00000
     41     -17.4493      1.00000
     42     -17.4351      1.00000
     43     -17.4169      1.00000
     44     -17.4162      1.00000
     45     -17.3943      1.00000
     46     -15.3613      1.00000
     47     -15.3370      1.00000
     48     -15.3131      1.00000
     49     -15.3022      1.00000
     50     -15.2970      1.00000
     51     -15.2694      1.00000
     52     -13.9435      1.00000
     53     -13.9391      1.00000
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     55     -13.9130      1.00000
     56     -13.9076      1.00000
     57     -13.8880      1.00000
     58     -13.4907      1.00000
     59     -13.4156      1.00000
     60     -13.3617      1.00000
     61     -13.3290      1.00000
     62     -13.2988      1.00000
     63     -13.2524      1.00000
     64     -12.6626      1.00000
     65     -12.6293      1.00000
     66     -12.6115      1.00000
     67     -12.5954      1.00000
     68     -12.5859      1.00000
     69     -12.5596      1.00000
     70     -11.8645      1.00000
     71     -11.7861      1.00000
     72     -11.7682      1.00000
     73     -11.7340      1.00000
     74     -11.6922      1.00000
     75     -11.6685      1.00000
     76     -11.6599      1.00000
     77     -11.6188      1.00000
     78     -11.5996      1.00000
     79     -11.5926      1.00000
     80     -11.5665      1.00000
     81     -11.4715      1.00000
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     83     -11.3633      1.00000
     84     -11.3043      1.00000
     85     -11.2620      1.00000
     86     -11.1750      1.00000
     87     -11.0917      1.00000
     88     -10.7928      1.00000
     89     -10.7632      1.00000
     90     -10.7530      1.00000
     91     -10.7440      1.00000
     92     -10.7358      1.00000
     93     -10.7037      1.00000
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     95     -10.1435      1.00000
     96     -10.1127      1.00000
     97     -10.0872      1.00000
     98     -10.0830      1.00000
     99     -10.0578      1.00000
    100     -10.0494      1.00000
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    230      -3.4724      1.00000
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    232      -3.3717      0.00000
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    239      -1.6508      0.00000
    240      -1.6326      0.00000
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    252       0.0711      0.00000
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    263       1.1538      0.00000
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    266       1.3355      0.00000
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    268       1.5337      0.00000
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    270       1.6171      0.00000
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    272       1.7341      0.00000
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    280       1.9433      0.00000
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    282       1.9841      0.00000
    283       2.0063      0.00000
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    286       2.1074      0.00000
    287       2.1400      0.00000
    288       2.2015      0.00000
    289       2.2264      0.00000
    290       2.3109      0.00000
    291       2.3858      0.00000
    292       2.4527      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9781      1.00000
      2     -25.9341      1.00000
      3     -25.9157      1.00000
      4     -25.9058      1.00000
      5     -25.9034      1.00000
      6     -25.8963      1.00000
      7     -25.8849      1.00000
      8     -25.8676      1.00000
      9     -25.8674      1.00000
     10     -25.8602      1.00000
     11     -25.8377      1.00000
     12     -25.8214      1.00000
     13     -23.7911      1.00000
     14     -23.7216      1.00000
     15     -23.7162      1.00000
     16     -23.7023      1.00000
     17     -23.6975      1.00000
     18     -23.6879      1.00000
     19     -23.6700      1.00000
     20     -23.6462      1.00000
     21     -23.6448      1.00000
     22     -23.6399      1.00000
     23     -23.6313      1.00000
     24     -23.5996      1.00000
     25     -21.9752      1.00000
     26     -21.7336      1.00000
     27     -21.0113      1.00000
     28     -20.3628      1.00000
     29     -20.3621      1.00000
     30     -20.3530      1.00000
     31     -20.3330      1.00000
     32     -20.3319      1.00000
     33     -20.3107      1.00000
     34     -18.0451      1.00000
     35     -18.0414      1.00000
     36     -18.0369      1.00000
     37     -18.0101      1.00000
     38     -18.0040      1.00000
     39     -17.9866      1.00000
     40     -17.4495      1.00000
     41     -17.4493      1.00000
     42     -17.4351      1.00000
     43     -17.4169      1.00000
     44     -17.4162      1.00000
     45     -17.3943      1.00000
     46     -15.3602      1.00000
     47     -15.3407      1.00000
     48     -15.3136      1.00000
     49     -15.3045      1.00000
     50     -15.2843      1.00000
     51     -15.2767      1.00000
     52     -13.9440      1.00000
     53     -13.9386      1.00000
     54     -13.9333      1.00000
     55     -13.9132      1.00000
     56     -13.9063      1.00000
     57     -13.8890      1.00000
     58     -13.4780      1.00000
     59     -13.4338      1.00000
     60     -13.3627      1.00000
     61     -13.3189      1.00000
     62     -13.3066      1.00000
     63     -13.2480      1.00000
     64     -12.6616      1.00000
     65     -12.6312      1.00000
     66     -12.6124      1.00000
     67     -12.5999      1.00000
     68     -12.5719      1.00000
     69     -12.5674      1.00000
     70     -11.8585      1.00000
     71     -11.7916      1.00000
     72     -11.7710      1.00000
     73     -11.7313      1.00000
     74     -11.6906      1.00000
     75     -11.6785      1.00000
     76     -11.6568      1.00000
     77     -11.6189      1.00000
     78     -11.5988      1.00000
     79     -11.5918      1.00000
     80     -11.5668      1.00000
     81     -11.4624      1.00000
     82     -11.4380      1.00000
     83     -11.3642      1.00000
     84     -11.3042      1.00000
     85     -11.2696      1.00000
     86     -11.1710      1.00000
     87     -11.0916      1.00000
     88     -10.7935      1.00000
     89     -10.7629      1.00000
     90     -10.7530      1.00000
     91     -10.7434      1.00000
     92     -10.7349      1.00000
     93     -10.7043      1.00000
     94     -10.2117      1.00000
     95     -10.1447      1.00000
     96     -10.1143      1.00000
     97     -10.0910      1.00000
     98     -10.0752      1.00000
     99     -10.0521      1.00000
    100     -10.0460      1.00000
    101     -10.0363      1.00000
    102      -9.9958      1.00000
    103      -9.9566      1.00000
    104      -9.9227      1.00000
    105      -9.8877      1.00000
    106      -9.8759      1.00000
    107      -9.8513      1.00000
    108      -9.8445      1.00000
    109      -9.8310      1.00000
    110      -9.8038      1.00000
    111      -9.7950      1.00000
    112      -9.7692      1.00000
    113      -9.7592      1.00000
    114      -9.7460      1.00000
    115      -9.7439      1.00000
    116      -9.7365      1.00000
    117      -9.7251      1.00000
    118      -9.7164      1.00000
    119      -9.7086      1.00000
    120      -9.6766      1.00000
    121      -9.6151      1.00000
    122      -9.5565      1.00000
    123      -9.4914      1.00000
    124      -9.3803      1.00000
    125      -9.3627      1.00000
    126      -9.2777      1.00000
    127      -9.2268      1.00000
    128      -9.1986      1.00000
    129      -9.1654      1.00000
    130      -9.1627      1.00000
    131      -9.1525      1.00000
    132      -9.1417      1.00000
    133      -9.1332      1.00000
    134      -9.1255      1.00000
    135      -9.1171      1.00000
    136      -9.0959      1.00000
    137      -9.0898      1.00000
    138      -9.0442      1.00000
    139      -9.0189      1.00000
    140      -8.9864      1.00000
    141      -8.9695      1.00000
    142      -8.7965      1.00000
    143      -8.7869      1.00000
    144      -8.7753      1.00000
    145      -8.7165      1.00000
    146      -8.6698      1.00000
    147      -8.6370      1.00000
    148      -8.4792      1.00000
    149      -8.4689      1.00000
    150      -8.4447      1.00000
    151      -8.4306      1.00000
    152      -8.4114      1.00000
    153      -8.3476      1.00000
    154      -8.3375      1.00000
    155      -8.2569      1.00000
    156      -8.2506      1.00000
    157      -8.2268      1.00000
    158      -8.2232      1.00000
    159      -8.1074      1.00000
    160      -8.0705      1.00000
    161      -7.9677      1.00000
    162      -7.9130      1.00000
    163      -7.8812      1.00000
    164      -7.8412      1.00000
    165      -7.8354      1.00000
    166      -7.8025      1.00000
    167      -7.6940      1.00000
    168      -7.6602      1.00000
    169      -7.6412      1.00000
    170      -7.5549      1.00000
    171      -7.5145      1.00000
    172      -7.4858      1.00000
    173      -7.1135      1.00000
    174      -7.1099      1.00000
    175      -7.0856      1.00000
    176      -7.0809      1.00000
    177      -7.0724      1.00000
    178      -7.0446      1.00000
    179      -7.0213      1.00000
    180      -6.9866      1.00000
    181      -6.8592      1.00000
    182      -6.8272      1.00000
    183      -6.6266      1.00000
    184      -6.6234      1.00000
    185      -6.5616      1.00000
    186      -6.5030      1.00000
    187      -6.4931      1.00000
    188      -6.4546      1.00000
    189      -6.2970      1.00000
    190      -6.2873      1.00000
    191      -6.2582      1.00000
    192      -6.1543      1.00000
    193      -6.1451      1.00000
    194      -6.1356      1.00000
    195      -6.1162      1.00000
    196      -6.0951      1.00000
    197      -6.0807      1.00000
    198      -6.0720      1.00000
    199      -5.8648      1.00000
    200      -5.8587      1.00000
    201      -5.8170      1.00000
    202      -5.8106      1.00000
    203      -5.8032      1.00000
    204      -5.7881      1.00000
    205      -5.7288      1.00000
    206      -5.6997      1.00000
    207      -5.6660      1.00000
    208      -5.6528      1.00000
    209      -5.6413      1.00000
    210      -5.6208      1.00000
    211      -5.5784      1.00000
    212      -5.5524      1.00000
    213      -5.5228      1.00000
    214      -5.5053      1.00000
    215      -5.4472      1.00000
    216      -5.4407      1.00000
    217      -5.3881      1.00000
    218      -5.3814      1.00000
    219      -5.3771      1.00000
    220      -5.3597      1.00000
    221      -5.3387      1.00000
    222      -5.3225      1.00000
    223      -5.3191      1.00000
    224      -5.3035      1.00000
    225      -5.3021      1.00000
    226      -5.2961      1.00000
    227      -5.2773      1.00000
    228      -5.1429      1.00000
    229      -4.1854      1.00000
    230      -3.4724      1.00000
    231      -3.4686      1.00000
    232      -3.3717      0.00000
    233      -3.3702      0.00000
    234      -2.7611      0.00000
    235      -2.3710      0.00000
    236      -2.3051      0.00000
    237      -2.2467      0.00000
    238      -2.0199      0.00000
    239      -1.6524      0.00000
    240      -1.6252      0.00000
    241      -1.6043      0.00000
    242      -1.5886      0.00000
    243      -1.5360      0.00000
    244      -1.4445      0.00000
    245      -0.2027      0.00000
    246      -0.1847      0.00000
    247      -0.1786      0.00000
    248      -0.1731      0.00000
    249      -0.1444      0.00000
    250      -0.1373      0.00000
    251      -0.1166      0.00000
    252       0.0703      0.00000
    253       0.1240      0.00000
    254       0.1299      0.00000
    255       0.1685      0.00000
    256       0.1946      0.00000
    257       0.2367      0.00000
    258       0.2848      0.00000
    259       0.7409      0.00000
    260       0.8564      0.00000
    261       0.9092      0.00000
    262       0.9605      0.00000
    263       1.1461      0.00000
    264       1.2231      0.00000
    265       1.2896      0.00000
    266       1.3213      0.00000
    267       1.4141      0.00000
    268       1.5435      0.00000
    269       1.5714      0.00000
    270       1.6054      0.00000
    271       1.6346      0.00000
    272       1.7316      0.00000
    273       1.7812      0.00000
    274       1.8022      0.00000
    275       1.8093      0.00000
    276       1.8551      0.00000
    277       1.8892      0.00000
    278       1.9021      0.00000
    279       1.9174      0.00000
    280       1.9369      0.00000
    281       1.9499      0.00000
    282       1.9701      0.00000
    283       2.0017      0.00000
    284       2.0373      0.00000
    285       2.0658      0.00000
    286       2.0972      0.00000
    287       2.1492      0.00000
    288       2.2015      0.00000
    289       2.2326      0.00000
    290       2.3183      0.00000
    291       2.3820      0.00000
    292       2.4109      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
-14.133   0.004   0.014   0.003   0.001 -14.257   0.004   0.013
  0.004 -14.134   0.005  -0.014  -0.005   0.004 -14.259   0.004
  0.014   0.005 -14.143   0.001   0.005   0.013   0.004 -14.267
  0.003  -0.014   0.001 -14.139   0.002   0.002  -0.013   0.001
  0.001  -0.005   0.005   0.002 -14.125   0.001  -0.005   0.004
-14.257   0.004   0.013   0.002   0.001 -14.321   0.004   0.013
  0.004 -14.259   0.004  -0.013  -0.005   0.004 -14.322   0.004
  0.013   0.004 -14.267   0.001   0.004   0.013   0.004 -14.329
  0.002  -0.013   0.001 -14.263   0.002   0.002  -0.012   0.001
  0.001  -0.005   0.004   0.002 -14.250   0.001  -0.005   0.004
  0.001  -0.000   0.001  -0.001   0.001   0.001  -0.000   0.000
  0.002  -0.000   0.001  -0.001   0.001   0.002  -0.000   0.001
  0.003   0.003   0.005  -0.000   0.009   0.003   0.002   0.005
 -0.000  -0.005   0.002   0.003  -0.003  -0.000  -0.005   0.001
 -0.006  -0.000  -0.002  -0.002   0.003  -0.006  -0.000  -0.001
  0.003   0.003   0.006  -0.000   0.009   0.003   0.002   0.005
 -0.000  -0.006   0.002   0.003  -0.002  -0.000  -0.006   0.001
 -0.007  -0.000  -0.002  -0.002   0.003  -0.006  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-14.127   0.002   0.013   0.001  -0.000 -14.252   0.002   0.013
  0.002 -14.127   0.005  -0.012  -0.003   0.002 -14.252   0.005
  0.013   0.005 -14.139   0.001   0.005   0.013   0.005 -14.263
  0.001  -0.012   0.001 -14.135   0.002   0.001  -0.011   0.001
 -0.000  -0.003   0.005   0.002 -14.119  -0.000  -0.003   0.005
-14.252   0.002   0.013   0.001  -0.000 -14.315   0.002   0.012
  0.002 -14.252   0.005  -0.011  -0.003   0.002 -14.315   0.004
  0.013   0.005 -14.263   0.001   0.005   0.012   0.004 -14.326
  0.001  -0.011   0.001 -14.259   0.002   0.001  -0.011   0.001
 -0.000  -0.003   0.005   0.002 -14.245  -0.000  -0.003   0.004
  0.001   0.000   0.001  -0.000   0.001   0.001   0.000   0.001
  0.001   0.001   0.001  -0.000   0.002   0.001   0.001   0.001
  0.002   0.004   0.006   0.000   0.009   0.002   0.003   0.005
  0.000  -0.006   0.002   0.003  -0.003   0.000  -0.006   0.002
 -0.006   0.000  -0.001  -0.002   0.003  -0.006   0.000  -0.001
  0.003   0.003   0.006   0.000   0.010   0.002   0.003   0.005
  0.000  -0.007   0.002   0.003  -0.003   0.000  -0.006   0.001
 -0.007   0.000  -0.002  -0.002   0.003  -0.007   0.000  -0.002
 total augmentation occupancy for first ion, spin component:           1
  3.186   0.114   0.057  -0.726   0.079  -1.194  -0.104  -0.052   0.706  -0.077   0.096  -0.018   0.034  -0.011   0.256  -0.003
  0.114   4.957   0.926  -0.173  -0.157  -0.104  -2.922  -0.908   0.160   0.144   0.014  -0.025   0.732   0.454  -0.001  -0.151
  0.057   0.926   3.409  -0.052   0.247  -0.052  -0.908  -1.417   0.049  -0.237   0.078  -0.030   0.426   0.164  -0.009  -0.080
 -0.726  -0.173  -0.052   5.234  -0.137   0.707   0.160   0.049  -3.203   0.137   0.047  -0.022  -0.022   0.025  -0.949   0.002
  0.079  -0.157   0.247  -0.137   5.639  -0.077   0.144  -0.237   0.137  -3.591   0.040  -0.029   0.545  -0.852   0.026  -0.100
 -1.194  -0.104  -0.052   0.707  -0.077   1.205   0.095   0.047  -0.687   0.074  -0.089   0.023  -0.031   0.010  -0.240   0.004
 -0.104  -2.922  -0.908   0.160   0.144   0.095   2.888   0.888  -0.147  -0.132  -0.016   0.023  -0.708  -0.429   0.002   0.167
 -0.052  -0.908  -1.417   0.049  -0.237   0.047   0.888   1.428  -0.047   0.229  -0.075   0.032  -0.413  -0.159   0.009   0.092
  0.706   0.160   0.049  -3.203   0.137  -0.687  -0.147  -0.047   3.171  -0.137  -0.049   0.023   0.020  -0.025   0.909  -0.002
 -0.077   0.144  -0.237   0.137  -3.591   0.074  -0.132   0.229  -0.137   3.542  -0.037   0.028  -0.532   0.819  -0.026   0.116
  0.096   0.014   0.078   0.047   0.040  -0.089  -0.016  -0.075  -0.049  -0.037   2.810  -0.859   0.033   0.001  -0.021  -0.001
 -0.018  -0.025  -0.030  -0.022  -0.029   0.023   0.023   0.032   0.023   0.028  -0.859   0.293   0.010  -0.009   0.008  -0.002
  0.034   0.732   0.426  -0.022   0.545  -0.031  -0.708  -0.413   0.020  -0.532   0.033   0.010   0.441  -0.001  -0.011  -0.106
 -0.011   0.454   0.164   0.025  -0.852   0.010  -0.429  -0.159  -0.025   0.819   0.001  -0.009  -0.001   0.422  -0.007   0.001
  0.256  -0.001  -0.009  -0.949   0.026  -0.240   0.002   0.009   0.909  -0.026  -0.021   0.008  -0.011  -0.007   0.436   0.003
 -0.003  -0.151  -0.080   0.002  -0.100   0.004   0.167   0.092  -0.002   0.116  -0.001  -0.002  -0.106   0.001   0.003   0.030
  0.002  -0.109  -0.027  -0.006   0.178  -0.002   0.113   0.032   0.006  -0.195  -0.004   0.003   0.001  -0.099   0.002  -0.001
 -0.070   0.001   0.002   0.205  -0.006   0.071  -0.002  -0.002  -0.221   0.007   0.008  -0.003   0.003   0.002  -0.103  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.039  -0.051  -0.007  -0.021  -0.028  -0.033   0.044   0.006   0.018   0.024  -0.012  -0.001  -0.014   0.007  -0.004   0.001
 -0.051   0.060   0.009   0.027   0.040   0.044  -0.051  -0.008  -0.023  -0.034   0.013   0.000   0.016  -0.009   0.006  -0.002
 -0.007   0.009   0.003   0.001   0.004   0.006  -0.008  -0.002  -0.001  -0.003   0.001  -0.000   0.001  -0.001   0.001  -0.000
 -0.021   0.027   0.001   0.014   0.013   0.018  -0.023  -0.001  -0.012  -0.011   0.007   0.001   0.007  -0.004   0.002  -0.000
 -0.028   0.040   0.004   0.013   0.027   0.024  -0.034  -0.003  -0.011  -0.022   0.006  -0.001   0.008  -0.005   0.004  -0.001
 -0.033   0.044   0.006   0.018   0.024   0.027  -0.038  -0.006  -0.016  -0.021   0.011   0.000   0.012  -0.007   0.003  -0.001
  0.044  -0.051  -0.008  -0.023  -0.034  -0.038   0.043   0.007   0.020   0.029  -0.012   0.001  -0.014   0.008  -0.005   0.002
  0.006  -0.008  -0.002  -0.001  -0.003  -0.006   0.007   0.001   0.001   0.002  -0.001   0.000  -0.001   0.001  -0.001   0.000
  0.018  -0.023  -0.001  -0.012  -0.011  -0.016   0.020   0.001   0.010   0.009  -0.006  -0.000  -0.007   0.004  -0.002   0.001
  0.024  -0.034  -0.003  -0.011  -0.022  -0.021   0.029   0.002   0.009   0.018  -0.006   0.001  -0.007   0.005  -0.003   0.001
 -0.012   0.013   0.001   0.007   0.006   0.011  -0.012  -0.001  -0.006  -0.006   0.002  -0.001   0.003  -0.002   0.002  -0.001
 -0.001   0.000  -0.000   0.001  -0.001   0.000   0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000
 -0.014   0.016   0.001   0.007   0.008   0.012  -0.014  -0.001  -0.007  -0.007   0.003  -0.000   0.003  -0.002   0.002  -0.001
  0.007  -0.009  -0.001  -0.004  -0.005  -0.007   0.008   0.001   0.004   0.005  -0.002   0.000  -0.002   0.001  -0.001   0.000
 -0.004   0.006   0.001   0.002   0.004   0.003  -0.005  -0.001  -0.002  -0.003   0.002  -0.000   0.002  -0.001   0.000  -0.000
  0.001  -0.002  -0.000  -0.000  -0.001  -0.001   0.002   0.000   0.001   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000
 -0.001   0.001   0.000   0.000   0.001   0.001  -0.001  -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


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.431   0.477   9.900  10.808
    2        0.428   0.469   9.899  10.796
    3        0.428   0.468   9.899  10.796
    4        0.423   0.461   9.898  10.783
    5        0.425   0.464   9.899  10.787
    6        0.425   0.464   9.899  10.787
    7        0.411   0.610   7.181   8.202
    8        0.330   0.418   7.138   7.886
    9        0.642   0.047   0.000   0.689
   10        0.642   0.048   0.000   0.689
   11        0.641   0.047   0.000   0.689
   12        0.641   0.047   0.000   0.689
   13        0.641   0.047   0.000   0.688
   14        0.641   0.047   0.000   0.689
   15        0.642   0.047   0.000   0.689
   16        0.642   0.047   0.000   0.689
   17        0.642   0.047   0.000   0.689
   18        0.642   0.047   0.000   0.689
   19        0.641   0.047   0.000   0.689
   20        0.641   0.047   0.000   0.689
   21        0.641   0.047   0.000   0.688
   22        0.642   0.047   0.000   0.689
   23        0.642   0.047   0.000   0.689
   24        0.642   0.047   0.000   0.689
   25        0.642   0.047   0.000   0.689
   26        0.642   0.047   0.000   0.689
   27        0.641   0.047   0.000   0.689
   28        0.641   0.047   0.000   0.689
   29        0.641   0.047   0.000   0.689
   30        0.641   0.047   0.000   0.688
   31        0.642   0.047   0.000   0.689
   32        0.642   0.047   0.000   0.689
   33        0.870   1.766   0.000   2.636
   34        0.871   1.766   0.000   2.637
   35        0.872   1.770   0.000   2.641
   36        0.872   1.769   0.000   2.641
   37        0.872   1.769   0.000   2.641
   38        0.872   1.770   0.000   2.641
   39        0.871   1.766   0.000   2.637
   40        0.872   1.768   0.000   2.640
   41        0.872   1.768   0.000   2.640
   42        0.871   1.766   0.000   2.637
   43        0.872   1.769   0.000   2.641
   44        0.872   1.770   0.000   2.641
   45        0.871   1.768   0.000   2.639
   46        0.870   1.765   0.000   2.635
   47        0.872   1.769   0.000   2.641
   48        0.872   1.769   0.000   2.641
   49        0.872   1.769   0.000   2.641
   50        0.871   1.769   0.000   2.640
   51        0.872   1.769   0.000   2.641
   52        0.871   1.766   0.000   2.637
   53        0.871   1.766   0.000   2.637
   54        0.871   1.769   0.000   2.641
   55        0.872   1.769   0.000   2.641
   56        0.871   1.769   0.000   2.640
   57        0.859   1.683   0.000   2.542
   58        0.865   1.762   0.000   2.627
   59        0.862   1.692   0.000   2.554
   60        0.867   1.770   0.000   2.637
   61        0.862   1.692   0.000   2.555
   62        0.867   1.770   0.000   2.637
   63        0.863   1.688   0.000   2.551
   64        0.866   1.767   0.000   2.634
   65        0.863   1.688   0.000   2.551
   66        0.866   1.767   0.000   2.634
   67        0.862   1.692   0.000   2.554
   68        0.867   1.770   0.000   2.637
   69        0.860   1.687   0.000   2.547
   70        0.865   1.765   0.000   2.630
   71        0.862   1.690   0.000   2.552
   72        0.867   1.771   0.000   2.638
   73        0.862   1.690   0.000   2.552
   74        0.867   1.770   0.000   2.637
   75        0.860   1.689   0.000   2.549
   76        0.866   1.766   0.000   2.632
   77        0.860   1.689   0.000   2.549
   78        0.866   1.766   0.000   2.632
   79        0.862   1.690   0.000   2.552
   80        0.867   1.771   0.000   2.637
   81        1.552   3.452   0.000   5.003
   82        1.547   3.467   0.000   5.014
   83        1.567   3.563   0.000   5.129
   84        1.567   3.581   0.000   5.149
   85        1.567   3.575   0.000   5.142
   86        1.567   3.575   0.000   5.141
   87        1.567   3.573   0.000   5.140
   88        1.567   3.574   0.000   5.141
   89        1.574   3.532   0.000   5.106
   90        1.569   3.574   0.000   5.143
   91        1.569   3.574   0.000   5.143
   92        1.574   3.532   0.000   5.106
   93        1.567   3.574   0.000   5.141
   94        1.567   3.574   0.000   5.141
   95        1.567   3.564   0.000   5.131
   96        1.566   3.574   0.000   5.140
   97        1.566   3.575   0.000   5.142
   98        1.566   3.575   0.000   5.141
   99        1.566   3.575   0.000   5.141
  100        1.567   3.575   0.000   5.142
  101        1.567   3.566   0.000   5.133
  102        1.566   3.574   0.000   5.141
  103        1.566   3.574   0.000   5.141
  104        1.567   3.566   0.000   5.133
  105        1.566   3.575   0.000   5.141
  106        1.567   3.575   0.000   5.142
  107        1.607   3.247   0.000   4.853
--------------------------------------------------
tot        102.670 184.719  73.714 361.103
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.002   0.005   0.008
    2        0.000   0.000   0.004   0.004
    3        0.000   0.000   0.004   0.004
    4        0.000   0.001   0.004   0.005
    5        0.000   0.001   0.004   0.006
    6        0.000   0.001   0.004   0.005
    7        0.012   0.017   1.825   1.854
    8        0.010   0.050   2.487   2.546
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -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   0.001   0.000   0.001
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.001   0.000  -0.001
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.001   0.003   0.000   0.004
   58       -0.000  -0.002   0.000  -0.002
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.001   0.000   0.001
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.001
   63       -0.000  -0.002   0.000  -0.003
   64        0.000   0.001   0.000   0.001
   65       -0.000  -0.002   0.000  -0.003
   66        0.000   0.001   0.000   0.001
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.001
   69        0.000  -0.001   0.000  -0.001
   70        0.001   0.005   0.000   0.006
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.001   0.000  -0.000
   76        0.001   0.003   0.000   0.004
   77        0.000  -0.001   0.000  -0.000
   78        0.001   0.003   0.000   0.004
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.010   0.110   0.000   0.119
   82        0.005   0.095   0.000   0.100
   83        0.002   0.009   0.000   0.011
   84        0.000   0.008   0.000   0.008
   85        0.000   0.003   0.000   0.003
   86        0.000   0.003   0.000   0.003
   87        0.000   0.003   0.000   0.003
   88        0.000   0.002   0.000   0.002
   89        0.002   0.016   0.000   0.018
   90       -0.000   0.004   0.000   0.004
   91       -0.000   0.004   0.000   0.004
   92        0.002   0.016   0.000   0.018
   93        0.000   0.003   0.000   0.003
   94        0.000   0.002   0.000   0.002
   95        0.005   0.060   0.000   0.065
   96        0.000   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   98        0.000   0.001   0.000   0.001
   99        0.000   0.001   0.000   0.001
  100        0.000   0.001   0.000   0.001
  101        0.005   0.060   0.000   0.065
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.005   0.060   0.000   0.065
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.008   0.633   0.000   0.640
--------------------------------------------------
tot          0.071   1.183   4.336   5.590
 
    FORLOC:  cpu time    0.0990: real time    0.0992
    FORNL :  cpu time   11.9066: real time   11.9328
    STRESS:  cpu time   17.8999: real time   17.9382
    FORCOR:  cpu time    0.5124: real time    0.5138
    OFIELD:  cpu time    0.0022: real time    0.0022

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.49496

 E6    (eV) :    -3.7376
 E8    (eV) :    -1.7574
 % E8        : 31.98
    FORVDW:  cpu time    0.6204: real time    0.6299

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.82297   271.82297   271.82297
  Ewald   10805.79845 10985.71535 11064.86179   220.58216  -109.34670    89.41718
  Hartree 19992.71095 20056.84444 20201.68679    79.80806    38.22180   172.89104
  E(xc)   -2129.07246 -2128.43927 -2128.91489     0.73930    -0.85699    -0.56982
  Local  -35905.89210-36134.99656-36369.27843  -280.31548    49.10108  -276.97492
  n-local -1091.80758 -1089.96146 -1091.14873    -0.24544    -0.12845     0.72449
  augment   716.30585   709.43593   712.60830    -5.80842     5.77061     1.75437
  Kinetic  7340.28127  7327.75076  7337.11539   -16.31585    18.61237    12.73239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.16645    -3.17480    -3.16747     0.01131    -0.00687    -0.00997
  -------------------------------------------------------------------------------------
  Total      -3.01910    -5.00264    -4.41427    -1.54435     1.36687    -0.03525
  in kB      -1.09959    -1.82202    -1.60773    -0.56247     0.49783    -0.01284
  external pressure =       -1.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4399.03
      direct lattice vectors                 reciprocal lattice vectors
    18.405800000  0.000000000  0.000000000     0.054330700 -0.031304154 -0.022118545
     9.174896317 15.923718486  0.000000000     0.000000000  0.062799402 -0.022253626
     9.174896317  5.318672524 15.009214936     0.000000000  0.000000000  0.066625737

  length of vectors
    18.405800000 18.377800000 18.377800000     0.066490639  0.066625737  0.066625737


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.864E-01 0.697E+03 -.248E+03   -.443E+00 -.695E+03 0.247E+03   0.539E+00 -.267E+01 0.625E+00
   -.345E+02 0.225E+02 0.738E+03   0.340E+02 -.223E+02 -.736E+03   0.433E+00 -.162E+00 -.255E+01
   -.624E+03 -.322E+03 -.232E+03   0.622E+03 0.321E+03 0.232E+03   0.237E+01 0.956E+00 0.608E+00
   -.227E+02 -.636E+03 0.240E+03   0.228E+02 0.635E+03 -.240E+03   -.123E+00 0.203E+01 -.661E+00
   0.536E+03 0.335E+03 0.241E+03   -.534E+03 -.334E+03 -.241E+03   -.168E+01 -.811E+00 -.529E+00
   -.258E+02 0.108E+02 -.675E+03   0.260E+02 -.109E+02 0.674E+03   -.170E+00 0.399E-01 0.191E+01
   0.518E+03 -.244E+03 -.229E+03   -.516E+03 0.241E+03 0.229E+03   -.266E+01 0.189E+01 0.934E+00
   -.459E+03 0.250E+03 0.193E+03   0.458E+03 -.250E+03 -.193E+03   0.115E+01 -.587E+00 -.506E+00
   0.485E+02 -.788E+02 -.184E+01   -.490E+02 0.844E+02 0.155E+00   0.496E+00 -.561E+01 0.168E+01
   -.429E+02 0.820E+02 -.285E+01   0.477E+02 -.850E+02 0.101E+01   -.475E+01 0.302E+01 0.184E+01
   0.444E+02 0.264E+02 0.771E+02   -.491E+02 -.291E+02 -.794E+02   0.470E+01 0.273E+01 0.231E+01
   -.482E+02 -.273E+02 -.745E+02   0.485E+02 0.274E+02 0.804E+02   -.317E+00 -.177E+00 -.589E+01
   -.173E+00 0.551E+02 -.750E+02   0.174E+00 -.555E+02 0.809E+02   -.121E-02 0.356E+00 -.589E+01
   -.440E+00 -.511E+02 0.769E+02   0.432E+00 0.565E+02 -.792E+02   0.590E-02 -.543E+01 0.231E+01
   0.928E+02 0.118E+00 -.647E+01   -.979E+02 -.277E+01 0.494E+01   0.502E+01 0.265E+01 0.156E+01
   -.941E+02 -.227E+01 -.411E+01   0.992E+02 -.237E+00 0.232E+01   -.504E+01 0.250E+01 0.180E+01
   -.433E+02 0.273E+02 0.794E+02   0.480E+02 -.300E+02 -.817E+02   -.471E+01 0.268E+01 0.235E+01
   0.520E+02 -.233E+02 -.734E+02   -.525E+02 0.233E+02 0.793E+02   0.474E+00 0.471E-01 -.586E+01
   0.451E+02 0.813E+02 -.956E+00   -.498E+02 -.844E+02 -.841E+00   0.470E+01 0.308E+01 0.180E+01
   -.481E+02 -.788E+02 -.121E+01   0.484E+02 0.844E+02 -.574E+00   -.314E+00 -.562E+01 0.179E+01
   -.450E+02 0.805E+02 -.111E+01   0.455E+02 -.861E+02 0.281E+01   -.481E+00 0.562E+01 -.170E+01
   0.470E+02 -.781E+02 -.120E+01   -.517E+02 0.811E+02 0.305E+01   0.475E+01 -.299E+01 -.185E+01
   0.465E+02 0.264E+02 0.751E+02   -.468E+02 -.266E+02 -.810E+02   0.338E+00 0.160E+00 0.589E+01
   -.456E+02 -.270E+02 -.755E+02   0.503E+02 0.297E+02 0.779E+02   -.468E+01 -.275E+01 -.232E+01
   -.459E+02 -.795E+02 0.267E+00   0.506E+02 0.826E+02 0.151E+01   -.471E+01 -.308E+01 -.178E+01
   0.462E+02 0.801E+02 0.410E+00   -.465E+02 -.857E+02 0.136E+01   0.324E+00 0.562E+01 -.177E+01
   -.467E+02 0.216E+02 0.768E+02   0.472E+02 -.215E+02 -.827E+02   -.499E+00 -.117E+00 0.588E+01
   0.458E+02 -.282E+02 -.746E+02   -.504E+02 0.311E+02 0.770E+02   0.457E+01 -.289E+01 -.236E+01
   0.919E+02 -.154E+01 0.866E+00   -.970E+02 0.415E+01 0.743E+00   0.505E+01 -.262E+01 -.159E+01
   -.923E+02 -.454E+01 0.204E+01   0.974E+02 0.723E+01 -.523E+00   -.502E+01 -.270E+01 -.151E+01
   -.210E+00 -.531E+02 0.749E+02   0.223E+00 0.535E+02 -.808E+02   -.155E-01 -.367E+00 0.589E+01
   -.298E+00 0.531E+02 -.757E+02   0.316E+00 -.585E+02 0.780E+02   -.178E-01 0.542E+01 -.233E+01
   0.124E+03 -.164E+03 -.179E+02   -.124E+03 0.165E+03 0.176E+02   0.462E+00 -.171E+01 0.326E+00
   -.755E+02 0.186E+03 -.199E+02   0.770E+02 -.187E+03 0.194E+02   -.153E+01 0.127E+01 0.484E+00
   0.823E+02 0.503E+02 0.181E+03   -.838E+02 -.512E+02 -.182E+03   0.146E+01 0.835E+00 0.104E+01
   -.121E+03 -.674E+02 -.152E+03   0.121E+03 0.676E+02 0.154E+03   -.357E+00 -.221E+00 -.193E+01
   -.878E+00 0.139E+03 -.154E+03   0.885E+00 -.139E+03 0.156E+03   -.834E-02 0.433E+00 -.192E+01
   -.103E+01 -.946E+02 0.180E+03   0.102E+01 0.963E+02 -.181E+03   0.701E-02 -.168E+01 0.105E+01
   0.204E+03 -.174E+02 -.341E+02   -.205E+03 0.168E+02 0.339E+02   0.175E+01 0.617E+00 0.231E+00
   -.206E+03 -.236E+02 -.280E+02   0.208E+03 0.231E+02 0.274E+02   -.184E+01 0.496E+00 0.609E+00
   -.739E+02 0.536E+02 0.189E+03   0.755E+02 -.543E+02 -.191E+03   -.156E+01 0.650E+00 0.107E+01
   0.135E+03 -.563E+02 -.146E+03   -.136E+03 0.564E+02 0.147E+03   0.506E+00 -.935E-01 -.179E+01
   0.847E+02 0.188E+03 -.139E+02   -.862E+02 -.189E+03 0.134E+02   0.144E+01 0.127E+01 0.447E+00
   -.119E+03 -.164E+03 -.145E+02   0.120E+03 0.165E+03 0.141E+02   -.363E+00 -.189E+01 0.438E+00
   -.108E+03 0.173E+03 0.448E+01   0.108E+03 -.174E+03 -.410E+01   -.451E+00 0.183E+01 -.374E+00
   0.927E+02 -.176E+03 0.514E+01   -.941E+02 0.177E+03 -.467E+01   0.147E+01 -.121E+01 -.471E+00
   0.113E+03 0.655E+02 0.156E+03   -.114E+03 -.657E+02 -.158E+03   0.409E+00 0.227E+00 0.189E+01
   -.893E+02 -.519E+02 -.175E+03   0.907E+02 0.527E+02 0.176E+03   -.140E+01 -.821E+00 -.107E+01
   -.893E+02 -.180E+03 0.984E+01   0.907E+02 0.182E+03 -.942E+01   -.141E+01 -.127E+01 -.411E+00
   0.113E+03 0.170E+03 0.102E+02   -.114E+03 -.172E+03 -.980E+01   0.394E+00 0.187E+01 -.413E+00
   -.110E+03 0.563E+02 0.164E+03   0.111E+03 -.565E+02 -.165E+03   -.440E+00 0.148E+00 0.188E+01
   0.937E+02 -.526E+02 -.169E+03   -.952E+02 0.535E+02 0.170E+03   0.142E+01 -.879E+00 -.106E+01
   0.200E+03 0.897E+01 0.507E+01   -.202E+03 -.832E+01 -.465E+01   0.183E+01 -.648E+00 -.398E+00
   -.205E+03 0.181E+01 0.849E+01   0.207E+03 -.118E+01 -.814E+01   -.180E+01 -.636E+00 -.338E+00
   -.601E+00 -.129E+03 0.155E+03   0.605E+00 0.129E+03 -.157E+03   -.242E-02 -.458E+00 0.189E+01
   -.811E+00 0.104E+03 -.176E+03   0.816E+00 -.106E+03 0.177E+03   -.598E-02 0.164E+01 -.107E+01
   0.207E+03 0.103E+03 -.164E+03   -.212E+03 -.106E+03 0.167E+03   0.420E+01 0.225E+01 -.338E+01
   0.754E+02 0.339E+02 -.583E+02   -.760E+02 -.342E+02 0.587E+02   0.614E+00 0.325E+00 -.494E+00
   -.205E+03 -.107E+03 0.162E+03   0.209E+03 0.109E+03 -.166E+03   -.394E+01 -.234E+01 0.323E+01
   -.706E+02 -.352E+02 0.553E+02   0.711E+02 0.355E+02 -.557E+02   -.529E+00 -.296E+00 0.428E+00
   -.317E+01 0.231E+03 0.157E+03   0.316E+01 -.236E+03 -.161E+03   0.614E-02 0.458E+01 0.323E+01
   -.131E+01 0.800E+02 0.526E+02   0.131E+01 -.806E+02 -.530E+02   -.213E-02 0.617E+00 0.427E+00
   -.419E+01 -.203E+03 -.215E+03   0.363E+01 0.208E+03 0.218E+03   0.561E+00 -.467E+01 -.299E+01
   -.411E+00 -.710E+02 -.867E+02   0.382E+00 0.717E+02 0.872E+02   0.313E-01 -.728E+00 -.455E+00
   0.232E+03 -.644E+02 0.173E+03   -.236E+03 0.670E+02 -.176E+03   0.407E+01 -.264E+01 0.274E+01
   0.913E+02 -.168E+02 0.640E+02   -.919E+02 0.171E+02 -.645E+02   0.596E+00 -.393E+00 0.471E+00
   -.197E+03 0.118E+03 -.160E+03   0.201E+03 -.121E+03 0.163E+03   -.396E+01 0.228E+01 -.325E+01
   -.665E+02 0.415E+02 -.547E+02   0.670E+02 -.418E+02 0.551E+02   -.526E+00 0.312E+00 -.434E+00
   -.187E+03 -.942E+02 0.148E+03   0.191E+03 0.966E+02 -.151E+03   -.398E+01 -.234E+01 0.326E+01
   -.561E+02 -.271E+02 0.435E+02   0.566E+02 0.274E+02 -.440E+02   -.576E+00 -.328E+00 0.466E+00
   0.187E+03 0.109E+03 -.153E+03   -.191E+03 -.111E+03 0.157E+03   0.406E+01 0.236E+01 -.332E+01
   0.608E+02 0.347E+02 -.496E+02   -.614E+02 -.351E+02 0.501E+02   0.608E+00 0.343E+00 -.494E+00
   0.188E+03 -.107E+03 0.154E+03   -.192E+03 0.109E+03 -.157E+03   0.406E+01 -.233E+01 0.330E+01
   0.608E+02 -.331E+02 0.496E+02   -.614E+02 0.334E+02 -.501E+02   0.595E+00 -.335E+00 0.474E+00
   -.189E+03 0.102E+03 -.137E+03   0.193E+03 -.105E+03 0.140E+03   -.392E+01 0.248E+01 -.326E+01
   -.584E+02 0.277E+02 -.409E+02   0.590E+02 -.280E+02 0.414E+02   -.575E+00 0.340E+00 -.482E+00
   -.130E+02 0.205E+03 0.151E+03   0.131E+02 -.209E+03 -.154E+03   -.208E-01 0.473E+01 0.313E+01
   -.392E+01 0.596E+02 0.480E+02   0.391E+01 -.602E+02 -.485E+02   0.502E-02 0.678E+00 0.466E+00
   -.417E+00 -.216E+03 -.154E+03   0.400E+00 0.221E+03 0.157E+03   0.176E-01 -.467E+01 -.332E+01
   -.426E+00 -.686E+02 -.507E+02   0.419E+00 0.693E+02 0.512E+02   0.655E-02 -.676E+00 -.485E+00
   0.533E+02 0.351E+01 -.344E+02   -.570E+02 -.192E+01 0.361E+02   0.364E+01 -.159E+01 -.166E+01
   -.577E+02 0.326E+02 0.240E+02   0.580E+02 -.329E+02 -.241E+02   -.239E+00 0.328E+00 0.290E-01
   0.422E+03 -.114E+03 -.216E+03   -.435E+03 0.151E+03 0.211E+03   0.130E+02 -.369E+02 0.533E+01
   0.123E+03 0.442E+03 -.233E+03   -.992E+02 -.476E+03 0.231E+03   -.242E+02 0.342E+02 0.255E+01
   -.130E+03 -.482E+02 0.500E+03   0.105E+03 0.334E+02 -.530E+03   0.247E+02 0.149E+02 0.301E+02
   -.459E+03 -.239E+03 -.400E+02   0.475E+03 0.248E+03 0.773E+02   -.164E+02 -.897E+01 -.373E+02
   -.824E+01 0.514E+03 -.480E+02   0.877E+01 -.533E+03 0.854E+02   -.539E+00 0.186E+02 -.373E+02
   -.463E+01 0.139E+03 0.491E+03   0.429E+01 -.110E+03 -.521E+03   0.351E+00 -.292E+02 0.299E+02
   0.286E+03 -.122E+03 -.438E+03   -.323E+03 0.103E+03 0.448E+03   0.368E+02 0.188E+02 -.105E+02
   -.349E+03 -.365E+03 -.184E+03   0.389E+03 0.368E+03 0.171E+03   -.401E+02 -.316E+01 0.139E+02
   0.794E+02 -.114E+03 0.521E+03   -.488E+02 0.111E+03 -.551E+03   -.306E+02 0.230E+01 0.296E+02
   0.536E+03 0.289E+02 -.271E+02   -.557E+03 -.392E+02 0.624E+02   0.215E+02 0.103E+02 -.353E+02
   -.114E+03 0.452E+03 -.220E+03   0.897E+02 -.486E+03 0.216E+03   0.247E+02 0.333E+02 0.427E+01
   -.441E+03 -.118E+03 -.229E+03   0.457E+03 0.156E+03 0.226E+03   -.156E+02 -.387E+02 0.336E+01
   -.399E+03 0.158E+03 0.189E+03   0.415E+03 -.195E+03 -.185E+03   -.157E+02 0.379E+02 -.378E+01
   -.107E+03 -.414E+03 0.212E+03   0.818E+02 0.447E+03 -.208E+03   0.250E+02 -.326E+02 -.376E+01
   0.423E+03 0.245E+03 0.448E+02   -.439E+03 -.254E+03 -.818E+02   0.162E+02 0.916E+01 0.370E+02
   0.103E+03 0.617E+02 -.476E+03   -.787E+02 -.473E+02 0.506E+03   -.248E+02 -.144E+02 -.299E+02
   0.105E+03 -.425E+03 0.216E+03   -.804E+02 0.458E+03 -.213E+03   -.247E+02 -.329E+02 -.366E+01
   0.424E+03 0.126E+03 0.217E+03   -.441E+03 -.164E+03 -.213E+03   0.162E+02 0.381E+02 -.365E+01
   -.402E+03 0.214E+03 0.885E+02   0.417E+03 -.222E+03 -.126E+03   -.154E+02 0.808E+01 0.371E+02
   -.117E+03 0.496E+02 -.465E+03   0.930E+02 -.349E+02 0.496E+03   0.242E+02 -.147E+02 -.303E+02
   0.306E+03 0.295E+03 0.226E+03   -.347E+03 -.290E+03 -.223E+03   0.411E+02 -.495E+01 -.280E+01
   -.335E+03 0.253E+03 0.197E+03   0.376E+03 -.247E+03 -.193E+03   -.403E+02 -.628E+01 -.366E+01
   -.533E+00 -.487E+03 0.429E+02   0.439E+00 0.505E+03 -.798E+02   0.965E-01 -.185E+02 0.369E+02
   -.280E+00 -.120E+03 -.478E+03   0.178E+00 0.914E+02 0.508E+03   0.103E+00 0.288E+02 -.300E+02
   0.866E+02 -.676E+03 0.188E+03   -.790E+02 0.697E+03 -.200E+03   -.761E+01 -.212E+02 0.122E+02
 -----------------------------------------------------------------------------------------------
   0.750E+01 0.101E+02 -.818E+01   0.981E-12 -.341E-12 -.284E-12   -.750E+01 -.101E+02 0.818E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.17351      3.54198      4.38412         0.003131     -0.003365     -0.001791
      9.18051      5.35372      1.81037        -0.003160      0.002611      0.000605
     10.74775      6.26712      4.38335         0.001076      0.002802     -0.000363
     27.57955     17.80523     10.58193         0.001680      0.001528     -0.001432
     25.98314     15.02377     10.57891         0.004558      0.001317      0.000833
     27.58850     15.95079     13.19954         0.002590      0.001172     -0.002745
      7.51639      6.53258      4.32844         0.001557      0.011612     -0.004821
     29.20518     15.04673     10.56421         0.007374      0.005754     -0.007246
     22.75282      5.16496      6.76277        -0.004872      0.012527     -0.002363
     15.73713     17.40475      6.71303         0.001278      0.014565     -0.007257
     21.02663     12.13782     13.97002        -0.002268      0.000753     -0.001134
     13.99587      8.06209      2.46828        -0.000128      0.001954      0.001811
     18.37137     15.73977      2.47974        -0.000199     -0.004348     -0.002570
     18.36735      7.61036     13.97960        -0.002077     -0.002019     -0.001099
     25.44029      9.44041      6.98436        -0.000412     -0.007492      0.024126
     11.33103      9.51051      6.90614         0.000045     -0.008528      0.011483
     15.64962     12.00575     13.95302        -0.006577     -0.013130      0.002382
     22.68923      7.82143      2.46266        -0.018677     -0.015743     -0.002764
     20.98804     17.26334      6.76658         0.002058     -0.003251      0.004227
     13.95861      5.05991      6.77276         0.000135      0.000491      0.001732
     14.00180     16.33250      8.15574         0.000685      0.014464     -0.006303
     21.01488      4.08792      8.20930        -0.000910      0.010662     -0.004077
     22.79297     13.17912     12.52043         0.001722     -0.004329     -0.001759
     15.76309      9.10339      1.01964         0.003827     -0.003064      0.000911
     15.73777      4.03193      8.21640         0.002791      0.004734      0.002559
     22.76485     16.23479      8.21219         0.004157     -0.000825      0.004148
     13.95689     13.16926     12.51862        -0.002116     -0.011675     -0.001756
     21.01723      9.02006      1.02886        -0.014560     -0.016708     -0.005415
     25.43422     11.59378      8.26903         0.002021     -0.007703      0.020235
     11.32526     11.64151      8.22367         0.001550     -0.006358      0.006793
     18.37633      5.55847     12.53155        -0.002400      0.000566     -0.004707
     18.37892     13.68713      1.03314        -0.000606     -0.003196     -0.003655
     22.85346      4.12440      7.06973        -0.002227      0.016036     -0.003260
     14.86817     17.97121      7.04361        -0.000602      0.013328     -0.002102
     21.88811     12.63883     14.40922        -0.002354      0.001355     -0.003473
     13.92498      8.02258      1.38223         0.001023      0.003287      0.001787
     18.37134     15.81954      1.39345        -0.001908      0.000492      0.000811
     18.36857      6.61388     14.41926         0.002520     -0.002672     -0.004291
     26.37495      9.92242      7.26941         0.000274     -0.004323      0.014576
     10.39472      9.96427      7.22743         0.001515     -0.009038      0.007410
     14.78850     12.50153     14.39859        -0.002278     -0.010500     -0.000442
     22.78450      7.82306      1.37732        -0.009953     -0.012072     -0.000873
     21.85092     17.84293      7.09191         0.001170      0.001401      0.000662
     13.88835      4.02195      7.09514         0.004015      0.001406      0.002673
     13.90225     17.37308      7.84737         0.000095      0.009538     -0.004565
     21.88539      3.52512      7.87538         0.000431      0.008287     -0.003755
     22.86666     13.21557     13.60641         0.000513     -0.000177     -0.004060
     14.90380      8.59929      0.57962         0.003522      0.000069      0.001627
     14.87371      3.45241      7.89471         0.006466      0.000754      0.004063
     22.83591     17.27348      7.89249         0.002288     -0.001854      0.002522
     13.85405     13.15436     13.60291        -0.004974     -0.011789     -0.004120
     21.85677      8.49070      0.58038        -0.010718     -0.010159     -0.007123
     26.37190     11.12024      7.98141         0.000952     -0.002302      0.014604
     10.39150     11.15126      7.95106         0.003044     -0.009672      0.010637
     18.37360      5.47738     13.61754         0.001508     -0.003543     -0.007570
     18.37568     14.68272      0.59163        -0.000713     -0.002025     -0.001880
      6.63606      3.99268      5.77455        -0.001298      0.016009     -0.006023
      5.56545      3.39165      6.64457        -0.003319      0.013182     -0.004734
     11.76490      6.76785      1.66092        -0.005108      0.007149      0.001473
     12.82369      7.37959      0.79738         0.000233      0.004789     -0.000593
      9.18848      2.39516      1.66820         0.001059      0.000896     -0.001735
      9.19228      1.17057      0.80743        -0.000543      0.001160      0.000667
      9.22036      8.08042      6.07326         0.000344     -0.006847      0.010686
      9.18458      9.33300      6.89126         0.000742     -0.009883      0.013491
      6.51143      6.49066      1.62051        -0.005048     -0.004626      0.002580
      5.46468      7.15990      0.78688        -0.009899     -0.012124      0.000659
     11.72487      3.87280      5.82657         0.002507      0.003520     -0.003984
     12.78327      3.25891      6.68917        -0.000901      0.000810     -0.001017
     30.14011     17.47041      9.13704         0.000259      0.012096     -0.003113
     31.18901     18.10632      8.27197        -0.002012      0.008922     -0.002857
     25.02369     14.47421     13.32750         0.004844     -0.000746     -0.002226
     23.96867     13.85804     14.19117         0.005819      0.000764     -0.004347
     25.00257     17.42559      9.16006         0.001836      0.003010     -0.000630
     23.94125     18.03677      8.29940         0.005099      0.000458      0.001194
     30.13773     14.48053     13.33238        -0.002539     -0.006632     -0.004537
     31.16600     13.80878     14.19089        -0.009902     -0.013777     -0.007497
     27.57657     12.99717      9.15103         0.004505      0.000585      0.009387
     27.58246     11.73685      8.34046         0.002999     -0.005246      0.013974
     27.55760     18.90382     13.33874         0.000517      0.000021     -0.005354
     27.55155     20.12575     14.20289        -0.000187     -0.001475     -0.004543
      9.10228      5.39274      3.77009         0.002958     -0.001417      0.002948
     27.61569     15.93522     11.22230         0.005182      0.004467     -0.003196
      6.52898      5.21643      5.40147         0.002337      0.014095     -0.003144
      7.59114      3.20651      5.47197         0.003485      0.009924     -0.004046
     10.78853      6.20134      1.06462        -0.005579      0.007168     -0.002189
     11.92345      6.86017      2.92439        -0.005198      0.009994     -0.001390
      9.19720      2.21469      2.93287        -0.004089     -0.001892      0.000972
      9.17897      3.52272      1.07113         0.008184     -0.002730      0.002019
      8.15194      7.36139      6.01107        -0.003680      0.000836     -0.000841
     10.32167      7.82654      5.49013         0.004048     -0.008084      0.016436
      7.61401      6.24132      1.03766        -0.009511     -0.019398     -0.002156
      6.23346      6.22498      2.85127        -0.001670      0.004143      0.006090
     10.75265      3.12070      5.47876        -0.004070     -0.006015      0.002611
     11.87808      5.09795      5.50434         0.002064     -0.004483     -0.006479
     30.30351     16.24430      9.46950         0.000654      0.013771     -0.006807
     29.15345     18.20859      9.47915        -0.004453      0.006887     -0.002839
     24.86375     14.38498     12.06323         0.003876     -0.001493     -0.004280
     26.00285     15.04003     13.92158         0.003260     -0.000493     -0.002272
     25.98231     18.17449      9.49422         0.004195      0.004674     -0.002296
     24.84550     16.20276      9.49340         0.003142      0.003530      0.002277
     30.29386     14.41644     12.06307         0.001356     -0.000470     -0.002424
     29.17073     15.05783     13.93734        -0.004342     -0.006272     -0.006750
     26.43265     13.47225      9.46731         0.003782      0.002607      0.005218
     28.70975     13.49655      9.47699         0.000458      0.004805     -0.001237
     27.55948     19.08668     12.07428         0.002622      0.003809     -0.004898
     27.56036     17.77353     13.93324         0.000201      0.002949     -0.002850
      8.01601      7.87056      3.54398         0.023901     -0.004532     -0.011849
 -----------------------------------------------------------------------------------
    total drift:                                0.004609     -0.008378      0.004748


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -738.80307798 eV

  energy  without entropy=     -738.80307798  energy(sigma->0) =     -738.80307798
 


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


    POTLOK:  cpu time    0.4871: real time    0.4875


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


 stress matrix after NEB project (eV)
     -3.01910     -1.54435     -0.03525
     -1.54435     -5.00264      1.36687
     -0.03525      1.36687     -4.41427
  FORCES: max atom, RMS     0.027059    0.010883
  FORCE total and by dimension    0.112571    0.024126
  Stress total and by dimension    7.882658    5.002638
 writing wavefunctions
     LOOP+:  cpu time  168.2822: real time  174.8239
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.431   0.477   9.900  10.808
    2        0.428   0.469   9.899  10.796
    3        0.428   0.468   9.899  10.796
    4        0.423   0.461   9.898  10.783
    5        0.425   0.464   9.899  10.787
    6        0.425   0.464   9.899  10.787
    7        0.411   0.610   7.181   8.202
    8        0.330   0.418   7.138   7.886
    9        0.642   0.047   0.000   0.689
   10        0.642   0.048   0.000   0.689
   11        0.641   0.047   0.000   0.689
   12        0.641   0.047   0.000   0.689
   13        0.641   0.047   0.000   0.688
   14        0.641   0.047   0.000   0.689
   15        0.642   0.047   0.000   0.689
   16        0.642   0.047   0.000   0.689
   17        0.642   0.047   0.000   0.689
   18        0.642   0.047   0.000   0.689
   19        0.641   0.047   0.000   0.689
   20        0.641   0.047   0.000   0.689
   21        0.641   0.047   0.000   0.688
   22        0.642   0.047   0.000   0.689
   23        0.642   0.047   0.000   0.689
   24        0.642   0.047   0.000   0.689
   25        0.642   0.047   0.000   0.689
   26        0.642   0.047   0.000   0.689
   27        0.641   0.047   0.000   0.689
   28        0.641   0.047   0.000   0.689
   29        0.641   0.047   0.000   0.689
   30        0.641   0.047   0.000   0.688
   31        0.642   0.047   0.000   0.689
   32        0.642   0.047   0.000   0.689
   33        0.870   1.766   0.000   2.636
   34        0.871   1.766   0.000   2.637
   35        0.872   1.770   0.000   2.641
   36        0.872   1.769   0.000   2.641
   37        0.872   1.769   0.000   2.641
   38        0.872   1.770   0.000   2.641
   39        0.871   1.766   0.000   2.637
   40        0.872   1.768   0.000   2.640
   41        0.872   1.768   0.000   2.640
   42        0.871   1.766   0.000   2.637
   43        0.872   1.769   0.000   2.641
   44        0.872   1.770   0.000   2.641
   45        0.871   1.768   0.000   2.639
   46        0.870   1.765   0.000   2.635
   47        0.872   1.769   0.000   2.641
   48        0.872   1.769   0.000   2.641
   49        0.872   1.769   0.000   2.641
   50        0.871   1.769   0.000   2.640
   51        0.872   1.769   0.000   2.641
   52        0.871   1.766   0.000   2.637
   53        0.871   1.766   0.000   2.637
   54        0.871   1.769   0.000   2.641
   55        0.872   1.769   0.000   2.641
   56        0.871   1.769   0.000   2.640
   57        0.859   1.683   0.000   2.542
   58        0.865   1.762   0.000   2.627
   59        0.862   1.692   0.000   2.554
   60        0.867   1.770   0.000   2.637
   61        0.862   1.692   0.000   2.555
   62        0.867   1.770   0.000   2.637
   63        0.863   1.688   0.000   2.551
   64        0.866   1.767   0.000   2.634
   65        0.863   1.688   0.000   2.551
   66        0.866   1.767   0.000   2.634
   67        0.862   1.692   0.000   2.554
   68        0.867   1.770   0.000   2.637
   69        0.860   1.687   0.000   2.547
   70        0.865   1.765   0.000   2.630
   71        0.862   1.690   0.000   2.552
   72        0.867   1.771   0.000   2.638
   73        0.862   1.690   0.000   2.552
   74        0.867   1.770   0.000   2.637
   75        0.860   1.689   0.000   2.549
   76        0.866   1.766   0.000   2.632
   77        0.860   1.689   0.000   2.549
   78        0.866   1.766   0.000   2.632
   79        0.862   1.690   0.000   2.552
   80        0.867   1.771   0.000   2.637
   81        1.552   3.452   0.000   5.003
   82        1.547   3.467   0.000   5.014
   83        1.567   3.563   0.000   5.129
   84        1.567   3.581   0.000   5.149
   85        1.567   3.575   0.000   5.142
   86        1.567   3.575   0.000   5.141
   87        1.567   3.573   0.000   5.140
   88        1.567   3.574   0.000   5.141
   89        1.574   3.532   0.000   5.106
   90        1.569   3.574   0.000   5.143
   91        1.569   3.574   0.000   5.143
   92        1.574   3.532   0.000   5.106
   93        1.567   3.574   0.000   5.141
   94        1.567   3.574   0.000   5.141
   95        1.567   3.564   0.000   5.131
   96        1.566   3.574   0.000   5.140
   97        1.566   3.575   0.000   5.142
   98        1.566   3.575   0.000   5.141
   99        1.566   3.575   0.000   5.141
  100        1.567   3.575   0.000   5.142
  101        1.567   3.566   0.000   5.133
  102        1.566   3.574   0.000   5.141
  103        1.566   3.574   0.000   5.141
  104        1.567   3.566   0.000   5.133
  105        1.566   3.575   0.000   5.141
  106        1.567   3.575   0.000   5.142
  107        1.607   3.247   0.000   4.853
--------------------------------------------------
tot        102.670 184.719  73.714 361.103
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.002   0.005   0.008
    2        0.000   0.000   0.004   0.004
    3        0.000   0.000   0.004   0.004
    4        0.000   0.001   0.004   0.005
    5        0.000   0.001   0.004   0.006
    6        0.000   0.001   0.004   0.005
    7        0.012   0.017   1.825   1.854
    8        0.010   0.050   2.487   2.546
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -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   0.001   0.000   0.001
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.001   0.000  -0.001
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.001   0.003   0.000   0.004
   58       -0.000  -0.002   0.000  -0.002
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.001   0.000   0.001
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.001
   63       -0.000  -0.002   0.000  -0.003
   64        0.000   0.001   0.000   0.001
   65       -0.000  -0.002   0.000  -0.003
   66        0.000   0.001   0.000   0.001
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.001
   69        0.000  -0.001   0.000  -0.001
   70        0.001   0.005   0.000   0.006
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.001   0.000  -0.000
   76        0.001   0.003   0.000   0.004
   77        0.000  -0.001   0.000  -0.000
   78        0.001   0.003   0.000   0.004
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.010   0.110   0.000   0.119
   82        0.005   0.095   0.000   0.100
   83        0.002   0.009   0.000   0.011
   84        0.000   0.008   0.000   0.008
   85        0.000   0.003   0.000   0.003
   86        0.000   0.003   0.000   0.003
   87        0.000   0.003   0.000   0.003
   88        0.000   0.002   0.000   0.002
   89        0.002   0.016   0.000   0.018
   90       -0.000   0.004   0.000   0.004
   91       -0.000   0.004   0.000   0.004
   92        0.002   0.016   0.000   0.018
   93        0.000   0.003   0.000   0.003
   94        0.000   0.002   0.000   0.002
   95        0.005   0.060   0.000   0.065
   96        0.000   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   98        0.000   0.001   0.000   0.001
   99        0.000   0.001   0.000   0.001
  100        0.000   0.001   0.000   0.001
  101        0.005   0.060   0.000   0.065
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.005   0.060   0.000   0.065
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.008   0.633   0.000   0.640
--------------------------------------------------
tot          0.071   1.183   4.336   5.590
 

 total amount of memory used by VASP MPI-rank0   238789. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22776. kBytes
   fftplans  :      11433. kBytes
   grid      :      34043. kBytes
   one-center:        155. kBytes
   wavefun   :     140382. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      450.437
                            User time (sec):      233.815
                          System time (sec):      216.622
                         Elapsed time (sec):      466.440
  
                   Maximum memory used (kb):      435488.
                   Average memory used (kb):           0.
  
                          Minor page faults:        80957
                          Major page faults:            0
                 Voluntary context switches:        13482
