 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.06  11:21:15
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
   VRHFIN =Mn: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2025.2664 eV,  148.8529 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   54.938; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  569.085                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.798    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8287   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -50.4666628     23  2.000                                             
     1     -1.3605826     23  2.000                                             
     2     -3.3744729     23  2.300                                             
     2     -4.7350555     23  2.300                                             
     0     -4.1331431     23  2.300                                             
     0      7.6656591     23  2.300                                             
     3      9.5240782     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Mn_pv 02Aug2007               :
 energy of atom  1       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  5       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mn  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.252  0.281  0.217- 114 1.67  72 2.08  66 2.08  80 2.26 102 2.30 104 2.31
   2  0.250  0.710  0.790-  81 2.15  73 2.18  67 2.18 105 2.44 103 2.44
   3  0.395  0.289  0.073-  82 2.13  68 2.16  76 2.19 112 2.41 104 2.45
   4  0.108  0.713  0.926-  83 2.16  77 2.18  69 2.19 105 2.44 107 2.44
   5  0.107  0.426  0.211-  78 2.13  74 2.15  70 2.18 106 2.42 102 2.47
   6  0.393  0.574  0.787-  79 2.17  71 2.19  75 2.20 103 2.44 113 2.44
   7  0.750  0.289  0.211-  98 2.15  90 2.20  84 2.20 108 2.44 110 2.44
   8  0.750  0.712  0.788-  99 2.15  91 2.25  85 2.25 111 2.41 109 2.41
   9  0.897  0.289  0.078- 100 2.15  94 2.20  86 2.21 110 2.43 106 2.44
  10  0.604  0.708  0.918- 101 2.16  87 2.18  95 2.18 113 2.43 111 2.46
  11  0.605  0.423  0.210-  96 2.15  88 2.19  92 2.19 108 2.44 112 2.45
  12  0.896  0.581  0.791-  97 2.15  93 2.18  89 2.18 107 2.43 109 2.46
  13  0.157  0.005  0.087-  41 1.09
  14  0.349  0.998  0.917-  42 1.09
  15  0.144  0.585  0.088-  43 1.09
  16  0.356  0.412  0.915-  44 1.09
  17  0.152  0.582  0.502-  45 1.09
  18  0.345  0.413  0.493-  46 1.09
  19  0.650  0.999  0.081-  59 1.09
  20  0.855  0.006  0.925-  60 1.09
  21  0.641  0.583  0.082-  61 1.09
  22  0.859  0.418  0.917-  62 1.09
  23  0.647  0.576  0.495-  63 1.09
  24  0.850  0.418  0.500-  64 1.09
  25  0.151  0.200  0.353-  65 1.10
  26  0.038  0.142  0.323-  65 1.10
  27  0.091  0.275  0.429-  65 1.10
  28  0.112  0.167  0.442-  65 1.10
  29  0.073  0.097  0.072-  66 1.38  41 1.40  57 1.44
  30  0.434  0.907  0.930-  67 1.38  42 1.40  58 1.44
  31  0.279  0.427  0.023-  68 1.38  44 1.40  37 1.44
  32  0.221  0.569  0.980-  69 1.38  43 1.40  38 1.44
  33  0.021  0.477  0.409-  70 1.38  45 1.39  54 1.44
  34  0.477  0.517  0.587-  71 1.38  46 1.40  53 1.44
  35  0.066  0.570  0.593-  73 1.37  45 1.40  52 1.44
  36  0.429  0.430  0.401-  72 1.38  46 1.40  51 1.44
  37  0.221  0.477  0.073-  74 1.38  43 1.40  31 1.44
  38  0.279  0.520  0.931-  75 1.38  44 1.40  32 1.44
  39  0.480  0.091  0.022-  76 1.38  42 1.40  47 1.44
  40  0.024  0.912  0.983-  77 1.38  41 1.40  48 1.44
  41  0.093  0.005  0.052-  13 1.09  29 1.40  40 1.40
  42  0.413  0.999  0.951-  14 1.09  39 1.40  30 1.40
  43  0.190  0.549  0.053-  15 1.09  37 1.40  32 1.40
  44  0.310  0.448  0.951-  16 1.09  31 1.40  38 1.40
  45  0.088  0.548  0.501-  17 1.09  33 1.39  35 1.40
  46  0.409  0.448  0.494-  18 1.09  36 1.40  34 1.40
  47  0.564  0.091  0.069-  84 1.38  59 1.40  39 1.44
  48  0.940  0.912  0.937-  85 1.38  60 1.39  40 1.44
  49  0.781  0.431  0.022-  86 1.38  62 1.40  55 1.44
  50  0.720  0.570  0.977-  87 1.38  61 1.40  56 1.44
  51  0.514  0.475  0.403-  88 1.38  63 1.39  36 1.44
  52  0.982  0.523  0.593-  89 1.38  64 1.40  35 1.44
  53  0.561  0.564  0.587-  91 1.38  63 1.39  34 1.44
  54  0.936  0.430  0.408-  90 1.38  64 1.40  33 1.44
  55  0.720  0.478  0.069-  92 1.38  61 1.40  49 1.44
  56  0.780  0.523  0.929-  93 1.38  62 1.40  50 1.44
  57  0.988  0.097  0.026-  94 1.37  60 1.39  29 1.44
  58  0.519  0.907  0.977-  95 1.38  59 1.40  30 1.44
  59  0.586  0.999  0.048-  19 1.09  58 1.40  47 1.40
  60  0.919  0.005  0.958-  20 1.09  48 1.39  57 1.39
  61  0.688  0.549  0.048-  21 1.09  50 1.40  55 1.40
  62  0.812  0.452  0.951-  22 1.09  56 1.40  49 1.40
  63  0.582  0.543  0.495-  23 1.09  53 1.39  51 1.39
  64  0.915  0.452  0.500-  24 1.09  52 1.40  54 1.40
  65  0.098  0.196  0.386-  28 1.10  27 1.10  26 1.10  25 1.10
  66  0.122  0.202  0.132-  78 1.33  29 1.38   1 2.08
  67  0.386  0.803  0.864-  79 1.33  30 1.38   2 2.18
  68  0.295  0.362  0.061-  80 1.33  31 1.38   3 2.16
  69  0.205  0.635  0.942-  81 1.33  32 1.38   4 2.19
  70  0.018  0.438  0.305- 100 1.33  33 1.38   5 2.18
  71  0.480  0.555  0.691- 101 1.33  34 1.38   6 2.19
  72  0.380  0.370  0.296-  82 1.33  36 1.38   1 2.08
  73  0.115  0.635  0.697-  83 1.33  35 1.37   2 2.18
  74  0.206  0.439  0.139-  80 1.33  37 1.38   5 2.15
  75  0.295  0.558  0.865-  81 1.33  38 1.38   6 2.20
  76  0.483  0.195  0.061-  96 1.33  39 1.38   3 2.19
  77  0.020  0.808  0.945-  97 1.33  40 1.38   4 2.18
  78  0.070  0.259  0.124-  94 1.33  66 1.33   5 2.13
  79  0.436  0.745  0.872-  67 1.33  95 1.33   6 2.17
  80  0.250  0.371  0.129-  68 1.33  74 1.33   1 2.26
  81  0.250  0.625  0.875-  75 1.33  69 1.33   2 2.15
  82  0.432  0.378  0.240-  72 1.33  88 1.33   3 2.13
  83  0.064  0.628  0.755-  73 1.33  89 1.33   4 2.16
  84  0.613  0.196  0.134-  96 1.33  47 1.38   7 2.20
  85  0.890  0.809  0.872-  97 1.33  48 1.38   8 2.25
  86  0.797  0.366  0.061-  98 1.33  49 1.38   9 2.21
  87  0.704  0.636  0.938-  99 1.33  50 1.38  10 2.18
  88  0.512  0.440  0.299-  82 1.33  51 1.38  11 2.19
  89  0.985  0.562  0.697-  83 1.33  52 1.38  12 2.18
  90  0.888  0.366  0.304- 100 1.33  54 1.38   7 2.20
  91  0.611  0.628  0.691- 101 1.33  53 1.38   8 2.25
  92  0.704  0.439  0.134-  98 1.33  55 1.38  11 2.19
  93  0.796  0.562  0.864-  99 1.33  56 1.38  12 2.18
  94  0.990  0.200  0.063-  78 1.33  57 1.37   9 2.20
  95  0.516  0.803  0.938-  79 1.33  58 1.38  10 2.18
  96  0.563  0.253  0.126-  84 1.33  76 1.33  11 2.15
  97  0.940  0.751  0.880-  85 1.33  77 1.33  12 2.15
  98  0.751  0.374  0.126-  86 1.33  92 1.33   7 2.15
  99  0.750  0.627  0.872-  93 1.33  87 1.33   8 2.15
 100  0.939  0.373  0.247-  90 1.33  70 1.33   9 2.15
 101  0.560  0.620  0.749-  91 1.33  71 1.33  10 2.16
 102  0.215  0.415  0.341-   1 2.30   5 2.47
 103  0.286  0.574  0.650-   6 2.44   2 2.44
 104  0.286  0.159  0.080-   1 2.31   3 2.45
 105  0.214  0.850  0.926-   2 2.44   4 2.44
 106  0.001  0.428  0.077-   5 2.42   9 2.44
 107  0.001  0.576  0.926-  12 2.43   4 2.44
 108  0.711  0.424  0.348-  11 2.44   7 2.44
 109  0.792  0.583  0.652-   8 2.41  12 2.46
 110  0.790  0.152  0.075-   9 2.43   7 2.44
 111  0.708  0.848  0.917-   8 2.41  10 2.46
 112  0.501  0.423  0.071-   3 2.41  11 2.45
 113  0.499  0.574  0.924-  10 2.43   6 2.44
 114  0.255  0.214  0.282-   1 1.67
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.034148  0.019715      1.000000
  0.000000  0.000000  0.039431      1.000000
  0.000000  0.034148  0.059146      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    360
   number of dos      NEDOS =    301   number of ions     NIONS =    114
   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=  15785
   dimension x,y,z NGX =   126 NGY =  112 NGZ =  112
   dimension x,y,z NGXF=   252 NGYF=  224 NGZF=  224
   support grid    NGXF=   252 NGYF=  224 NGZF=  224
   ions per type =              12  16  37  36  12   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.64, 12.50, 12.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.28, 24.99, 24.99 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   123 NGY =  111 NGZ =  111
 SYSTEM =  unknown system                          
 POSCAR =  Mn  H  C  N Cl  O                       

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  30.81 27.70 27.70*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000
 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=  -0.628E-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 =  54.94  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  13.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     590.0000    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 =  0.69E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.99       182.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.944054  1.784003 12.126019  0.891237
  Thomas-Fermi vector in A             =   2.071821
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           65
 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 :     3076.71
      direct lattice vectors                 reciprocal lattice vectors
    16.571300000  0.000000000  0.000000000     0.060345296  0.011386000  0.019720994
    -2.762655111 14.641949216  0.000000000     0.000000000  0.068296918  0.039430695
    -2.762655111 -7.320898245 12.680344069     0.000000000  0.000000000  0.078862213

  length of vectors
    16.571300000 14.900300001 14.900300000     0.064498941  0.078862213  0.078862213


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3076.71
      direct lattice vectors                 reciprocal lattice vectors
    16.571300000  0.000000000  0.000000000     0.060345296  0.011386000  0.019720994
    -2.762655111 14.641949216  0.000000000     0.000000000  0.068296918  0.039430695
    -2.762655111 -7.320898245 12.680344069     0.000000000  0.000000000  0.078862213

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.03414846  0.01971535       0.250
   0.00000000  0.00000000  0.03943111       0.250
   0.00000000  0.03414846  0.05914645       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.00000000  0.00000000  0.50000000       0.250
   0.00000000  0.50000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.25150420  0.28107229  0.21745230
   0.25016255  0.71026505  0.78966469
   0.39497950  0.28949915  0.07257059
   0.10751300  0.71262031  0.92559003
   0.10668834  0.42625251  0.21143275
   0.39263965  0.57417431  0.78671919
   0.75048895  0.28881320  0.21102030
   0.75026046  0.71249385  0.78763951
   0.89656700  0.28947122  0.07769032
   0.60395233  0.70825141  0.91841751
   0.60498551  0.42262061  0.21012442
   0.89615987  0.58102628  0.79127821
   0.15654016  0.00477093  0.08719637
   0.34867362  0.99840544  0.91714861
   0.14426125  0.58483546  0.08812458
   0.35582334  0.41193257  0.91503195
   0.15224662  0.58216553  0.50192723
   0.34461985  0.41304990  0.49290066
   0.65014830  0.99947984  0.08146309
   0.85518270  0.00590703  0.92545754
   0.64118756  0.58309029  0.08197333
   0.85932191  0.41804034  0.91668333
   0.64687890  0.57602190  0.49517742
   0.85032003  0.41820497  0.50004873
   0.15143804  0.20049938  0.35288317
   0.03806990  0.14222002  0.32305985
   0.09119520  0.27510552  0.42850493
   0.11199341  0.16717409  0.44167729
   0.07268011  0.09744040  0.07178591
   0.43445877  0.90665569  0.92971058
   0.27928184  0.42747892  0.02307430
   0.22069541  0.56919328  0.98013508
   0.02080158  0.47715192  0.40882881
   0.47675769  0.51718720  0.58661500
   0.06611664  0.56976814  0.59336245
   0.42925660  0.42955916  0.40144573
   0.22106536  0.47697995  0.07279929
   0.27938182  0.51994608  0.93076339
   0.48017639  0.09127557  0.02212874
   0.02412101  0.91236144  0.98323042
   0.09282028  0.00465885  0.05226199
   0.41281721  0.99884694  0.95121473
   0.18992668  0.54909091  0.05255930
   0.31022928  0.44757654  0.95082909
   0.08803275  0.54809082  0.50131526
   0.40850570  0.44839886  0.49378550
   0.56443712  0.09146017  0.06905097
   0.93980879  0.91249786  0.93673168
   0.78060665  0.43082987  0.02197259
   0.71999652  0.57030770  0.97685914
   0.51431435  0.47540289  0.40268623
   0.98184773  0.52284192  0.59306041
   0.56129670  0.56387272  0.58720331
   0.93639469  0.43040599  0.40840926
   0.72014533  0.47801696  0.06919371
   0.78033219  0.52298556  0.92948267
   0.98774644  0.09691106  0.02645670
   0.51862292  0.90675962  0.97671324
   0.58600946  0.99924340  0.04768009
   0.91925672  0.00506965  0.95792748
   0.68816069  0.54908660  0.04798293
   0.81236055  0.45198164  0.95074155
   0.58246766  0.54344301  0.49508199
   0.91455914  0.45188423  0.50048721
   0.09818243  0.19624659  0.38646112
   0.12190983  0.20239199  0.13187497
   0.38586221  0.80265474  0.86420131
   0.29496717  0.36166919  0.06129329
   0.20486641  0.63495594  0.94185063
   0.01802564  0.43846415  0.30498305
   0.48049561  0.55478982  0.69088031
   0.38048548  0.36959517  0.29628928
   0.11452513  0.63539413  0.69737461
   0.20582673  0.43860159  0.13870050
   0.29521405  0.55827502  0.86506249
   0.48321442  0.19522451  0.06079409
   0.01985433  0.80794367  0.94501931
   0.07045166  0.25883788  0.12409285
   0.43632826  0.74498217  0.87189590
   0.25049029  0.37073616  0.12918498
   0.25005204  0.62545737  0.87465292
   0.43208824  0.37799960  0.24033812
   0.06389625  0.62778887  0.75490775
   0.61322996  0.19553483  0.13399873
   0.89002137  0.80877497  0.87228942
   0.79702691  0.36573252  0.06086507
   0.70378086  0.63559184  0.93810940
   0.51209174  0.43965883  0.29935702
   0.98471223  0.56205586  0.69703787
   0.88774846  0.36558087  0.30429143
   0.61071704  0.62776021  0.69112872
   0.70398596  0.43923223  0.13442695
   0.79643060  0.56172713  0.86416583
   0.99036730  0.20036252  0.06276249
   0.51555231  0.80271711  0.93760942
   0.56264606  0.25302347  0.12616850
   0.94005417  0.75083420  0.88007864
   0.75057060  0.37370289  0.12646108
   0.75009481  0.62747974  0.87232964
   0.93853890  0.37328007  0.24700355
   0.56027018  0.61953660  0.74851518
   0.21508641  0.41527856  0.34080621
   0.28600536  0.57353905  0.64968663
   0.28618412  0.15870776  0.07962560
   0.21406271  0.84991281  0.92583450
   0.00085214  0.42792272  0.07692536
   0.00071239  0.57558401  0.92564760
   0.71130342  0.42420154  0.34815775
   0.79187693  0.58331754  0.65171181
   0.78960835  0.15171957  0.07515884
   0.70846766  0.84817955  0.91669516
   0.50051412  0.42309820  0.07055723
   0.49921170  0.57384366  0.92358062
   0.25458964  0.21427668  0.28189140
 
 position of ions in cartesian coordinates  (Angst):
   2.79050000  2.52350000  2.75737000
   0.00173000  4.61861000 10.01322000
   5.54505000  3.70755000  0.92022000
  -2.74418000  3.65800000 11.73680000
   0.00626000  4.69329000  2.68104000
   2.74687000  2.64754000  9.97587000
  11.05571000  2.68393000  2.67581000
   8.28844000  4.66607000  9.98754000
  13.84294000  3.66966000  0.98514000
   5.51435000  3.64654000 11.64585000
   8.27734000  4.64969000  2.66445000
  11.05933000  2.71449000 10.03368000
   2.34000000 -0.56850000  1.10568000
   0.48596000  7.90425000 11.62976000
   0.53144000  7.91798000  1.11745000
   2.23051000 -0.66736000 11.60292000
  -0.47205000  4.84948000  6.36461000
   3.20797000  2.43938000  6.25015000
   7.78753000 14.03795000  1.03298000
  11.59845000 -6.68869000 11.73512000
   8.78797000  7.93746000  1.03945000
  10.55270000 -0.59002000 11.62386000
   7.76027000  4.80894000  6.27902000
  11.55409000  2.46253000  6.34079000
   0.98072000  0.35228000  4.47468000
  -0.65454000 -0.28271000  4.09651000
  -0.43261000  0.89104000  5.43359000
   0.17383000 -0.78572000  5.60062000
   0.73689000  0.90118000  0.91027000
   2.12630000  6.46889000 11.78905000
   3.38334000  6.09020000  0.29259000
  -0.62305000  1.15863000 12.42845000
  -2.10295000  3.99344000  5.18409000
   4.85107000  3.27808000  7.43848000
  -2.11769000  3.99857000  7.52404000
   4.81756000  3.35064000  5.09047000
   2.14449000  6.45096000  0.92312000
   0.62191000  0.79900000 11.80240000
   7.64385000  1.17445000  0.28060000
  -4.83715000  6.16062000 12.46770000
   1.38090000 -0.31439000  0.66270000
   1.45357000  7.66132000 12.06173000
   1.48518000  7.65498000  0.66647000
   1.27759000 -0.40753000 12.05684000
  -1.44033000  4.35504000  6.35685000
   4.16654000  2.95048000  6.26137000
   8.91002000  0.83364000  0.87559000
  10.46507000  6.50303000 11.87808000
  11.68473000  6.14733000  0.27862000
   7.65699000  1.19893000 12.38691000
   6.09700000  4.01280000  5.10620000
  13.18764000  3.31369000  7.52021000
   6.12139000  3.95734000  7.44594000
  13.19992000  3.31206000  5.17877000
  10.42199000  6.49254000  0.87740000
   8.91845000  0.85288000 11.78616000
  16.02742000  1.22528000  0.33548000
   3.39087000  6.12631000 12.38506000
   6.81865000 14.28181000  0.60460000
  12.57285000 -6.93866000 12.14685000
   9.75422000  7.68842000  0.60844000
   9.58663000 -0.34239000 12.05573000
   6.78316000  4.33262000  6.27781000
  12.52436000  2.95245000  6.34635000
   0.01719000  0.04419000  4.90046000
   1.09674000  1.99797000  1.67222000
   1.78929000  5.42570000 10.95837000
   3.71949000  4.84682000  0.77722000
  -0.96127000  2.40180000 11.94299000
  -1.75518000  4.18722000  3.86729000
   4.52108000  3.06534000  8.76060000
   4.46553000  3.24249000  3.75705000
  -1.78415000  4.19800000  8.84295000
   1.81593000  5.40657000  1.75877000
   0.95989000  1.84120000 10.96929000
   7.30020000  2.41340000  0.77089000
  -4.51382000  4.91148000 11.98317000
   0.10957000  2.88142000  1.57354000
   2.76365000  4.52493000 11.05594000
   2.76984000  4.48255000  1.63811000
  -0.00060000  2.75467000 11.09090000
   5.45201000  3.77516000  3.04757000
  -2.76107000  3.66545000  9.57249000
   9.25163000  1.88202000  1.69915000
  10.10461000  5.45610000 11.06093000
  12.02923000  4.90945000  0.77179000
   7.31497000  2.43850000 11.89555000
   6.44438000  4.24590000  3.79595000
  12.83952000  3.12665000  8.83868000
  12.86052000  3.12513000  3.85852000
   6.47674000  4.13195000  8.76375000
  10.08114000  5.44709000  1.70458000
   9.25864000  1.89831000 10.95792000
  15.68475000  2.47422000  0.79585000
   3.73545000  4.88920000 11.88921000
   8.27620000  2.78109000  1.59986000
  11.07227000  4.55071000 11.15970000
  11.05615000  4.54593000  1.60357000
   8.28659000  2.80129000 11.06144000
  13.83918000  3.65726000  3.13209000
   5.50495000  3.59142000  9.49143000
   1.47546000  3.58548000  4.32154000
   1.36013000  3.64144000  8.23825000
   4.08401000  1.74086000  1.00968000
  -1.35848000  5.66644000 11.73990000
  -1.38060000  5.70246000  0.97544000
  -4.13558000  1.65110000 11.73753000
   9.65346000  3.66231000  4.41476000
   9.71047000  3.76979000  8.26393000
  12.45805000  1.67124000  0.95304000
   6.86449000  5.70797000 11.62401000
   6.93037000  5.67844000  0.89469000
   4.13572000  1.64075000 11.71132000
   2.84814000  1.07373000  3.57448000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   82901
 k-point  2 :   0.0000 0.5000 0.0000  plane waves:   82866
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   82866
 k-point  4 :   0.0000 0.5000 0.5000  plane waves:   82786

 maximum and minimum number of plane-waves per node :      8378     8207

 maximum number of plane-waves:     82901
 maximum index in each direction: 
   IXMAX=   30   IYMAX=   27   IZMAX=   27
   IXMIN=  -30   IYMIN=  -28   IZMIN=  -28

 NGX is ok and might be reduce to 122
 NGY is ok and might be reduce to 112
 NGZ is ok and might be reduce to 112

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


 total amount of memory used by VASP on root node   231961. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      44246. kBytes
   fftplans  :       9758. kBytes
   grid      :      30080. kBytes
   one-center:        373. kBytes
   wavefun   :     117504. kBytes
 
     INWAV:  cpu time   14.6258: real time   14.6642
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 61   NGY = 55   NGZ = 55
  (NGX  =252   NGY  =224   NGZ  =224)
  gives a total of 184525 points

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


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


 Maximum index for augmentation-charges          730 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0056: real time    0.0056


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


    POTLOK:  cpu time    0.3996: real time    0.4011
    SETDIJ:  cpu time    0.0251: real time    0.0251
    TRIAL :  cpu time   19.8986: real time   20.0283
    CORREC:  cpu time    6.2703: real time    6.2730
    CHARGE:  cpu time    1.3888: real time    1.3903
    --------------------------------------------
      LOOP:  cpu time   28.0283: real time   28.1645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8391888E+03  (-0.7043687E-06)
 number of electron     589.9999975 magnetization       2.0000004
 augmentation part       88.7834245 magnetization       1.2926264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       589.27602152
  Ewald energy   TEWEN  =     23528.80782002
  -Hartree energ DENC   =    -63069.36458163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2387.97989198
  PAW double counting   =     62607.22425826   -63337.16787519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8365.71156129
  atomic energy  EATOM  =     44819.76721353
  ---------------------------------------------------
  free energy    TOTEN  =      -839.18881280 eV

  energy without entropy =     -839.18881280  energy(sigma->0) =     -839.18881280


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




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


    POTLOK:  cpu time    0.3912: real time    0.3913
    SETDIJ:  cpu time    0.0237: real time    0.0237
    TRIAL :  cpu time   19.9767: real time   19.9895
    CORREC:  cpu time    6.5359: real time    6.5394
    CHARGE:  cpu time    1.3970: real time    1.3971
    --------------------------------------------
      LOOP:  cpu time   28.3253: real time   28.3421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6909177E-06  (-0.4930975E-06)
 number of electron     589.9999975 magnetization       2.0000004
 augmentation part       88.7834383 magnetization       1.2926223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       589.27602152
  Ewald energy   TEWEN  =     23528.80782002
  -Hartree energ DENC   =    -63069.33606595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2387.97953986
  PAW double counting   =     62607.20687044   -63337.14951980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8365.74069311
  atomic energy  EATOM  =     44819.76721353
  ---------------------------------------------------
  free energy    TOTEN  =      -839.18881349 eV

  energy without entropy =     -839.18881349  energy(sigma->0) =     -839.18881349


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


  average scaling for gradient   0.9937


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -76.8812       2 -75.9068       3 -76.0510       4 -75.9129       5 -76.0571
       6 -75.9154       7 -75.9988       8 -75.9040       9 -76.0080      10 -75.9516
      11 -76.0140      12 -75.9472      13 -39.2869      14 -39.5991      15 -39.4966
      16 -39.5011      17 -39.6103      18 -39.2894      19 -39.5610      20 -39.4990
      21 -39.5446      22 -39.5431      23 -39.4938      24 -39.5607      25 -37.4093
      26 -37.7788      27 -37.7450      28 -37.7541      29 -57.0934      30 -57.0973
      31 -57.0069      32 -57.0171      33 -57.1305      34 -57.0102      35 -57.0992
      36 -57.0933      37 -57.0123      38 -57.0145      39 -57.1260      40 -57.0119
      41 -56.2453      42 -56.3756      43 -56.2854      44 -56.2827      45 -56.3794
      46 -56.2462      47 -57.1137      48 -57.0071      49 -57.0870      50 -57.0888
      51 -57.0638      52 -57.0963      53 -57.0056      54 -57.1146      55 -57.0895
      56 -57.0879      57 -57.0591      58 -57.0961      59 -56.3663      60 -56.2748
      61 -56.3445      62 -56.3440      63 -56.2737      64 -56.3672      65 -54.0612
      66 -72.0761      67 -71.7898      68 -71.7058      69 -71.7278      70 -71.8657
      71 -71.7060      72 -72.0802      73 -71.7892      74 -71.7119      75 -71.7248
      76 -71.8585      77 -71.7121      78 -72.7293      79 -72.6831      80 -72.5572
      81 -72.6236      82 -72.7299      83 -72.6827      84 -71.8319      85 -71.6775
      86 -71.7955      87 -71.8023      88 -71.8197      89 -71.7916      90 -71.8364
      91 -71.6751      92 -71.8036      93 -71.8025      94 -71.8188      95 -71.7916
      96 -72.7347      97 -72.6200      98 -72.7043      99 -72.6928     100 -72.7380
     101 -72.6189     102 -97.1046     103 -96.7108     104 -97.0844     105 -96.7027
     106 -96.8312     107 -96.7102     108 -96.7971     109 -96.7575     110 -96.8022
     111 -96.7582     112 -96.8315     113 -96.7188     114 -75.8282
 
 
 
 E-fermi :  -1.3067     XC(G=0):  -4.8847     alpha+bet : -3.9277


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.7018      1.00000
      2     -51.6939      1.00000
      3     -51.6600      1.00000
      4     -51.5805      1.00000
      5     -51.5796      1.00000
      6     -51.5752      1.00000
      7     -51.5603      1.00000
      8     -51.5500      1.00000
      9     -51.5241      1.00000
     10     -51.5156      1.00000
     11     -51.5146      1.00000
     12     -51.4810      1.00000
     13     -51.4337      1.00000
     14     -51.4291      1.00000
     15     -51.4272      1.00000
     16     -51.3906      1.00000
     17     -51.3873      1.00000
     18     -51.3836      1.00000
     19     -48.9366      1.00000
     20     -48.9175      1.00000
     21     -48.7166      1.00000
     22     -46.9982      1.00000
     23     -46.9944      1.00000
     24     -46.9307      1.00000
     25     -46.9274      1.00000
     26     -46.8965      1.00000
     27     -46.8628      1.00000
     28     -46.8544      1.00000
     29     -46.8437      1.00000
     30     -46.8351      1.00000
     31     -46.8039      1.00000
     32     -46.7997      1.00000
     33     -46.7783      1.00000
     34     -46.7743      1.00000
     35     -46.7627      1.00000
     36     -46.7371      1.00000
     37     -24.8289      1.00000
     38     -24.8170      1.00000
     39     -24.7770      1.00000
     40     -24.7644      1.00000
     41     -24.7363      1.00000
     42     -24.7291      1.00000
     43     -24.7161      1.00000
     44     -24.7056      1.00000
     45     -24.6488      1.00000
     46     -24.6233      1.00000
     47     -24.6179      1.00000
     48     -24.5988      1.00000
     49     -19.6351      1.00000
     50     -19.6164      1.00000
     51     -19.6065      1.00000
     52     -19.6007      1.00000
     53     -19.5663      1.00000
     54     -19.4996      1.00000
     55     -19.4951      1.00000
     56     -19.4867      1.00000
     57     -19.4664      1.00000
     58     -19.4290      1.00000
     59     -19.4122      1.00000
     60     -19.3714      1.00000
     61     -18.9458      1.00000
     62     -18.9408      1.00000
     63     -18.9215      1.00000
     64     -18.8602      1.00000
     65     -18.8549      1.00000
     66     -18.8469      1.00000
     67     -17.6068      1.00000
     68     -17.0372      1.00000
     69     -17.0320      1.00000
     70     -17.0018      1.00000
     71     -16.9836      1.00000
     72     -16.9706      1.00000
     73     -16.9286      1.00000
     74     -16.6786      1.00000
     75     -16.6274      1.00000
     76     -16.4579      1.00000
     77     -16.4381      1.00000
     78     -16.3988      1.00000
     79     -16.3789      1.00000
     80     -16.3724      1.00000
     81     -16.3322      1.00000
     82     -16.3118      1.00000
     83     -16.2866      1.00000
     84     -16.2681      1.00000
     85     -16.2576      1.00000
     86     -15.9771      1.00000
     87     -15.9544      1.00000
     88     -15.9401      1.00000
     89     -15.8775      1.00000
     90     -15.8654      1.00000
     91     -15.8535      1.00000
     92     -14.5775      1.00000
     93     -14.5651      1.00000
     94     -14.5422      1.00000
     95     -14.5023      1.00000
     96     -14.4972      1.00000
     97     -14.4558      1.00000
     98     -13.0759      1.00000
     99     -13.0687      1.00000
    100     -13.0440      1.00000
    101     -13.0394      1.00000
    102     -13.0088      1.00000
    103     -13.0035      1.00000
    104     -12.9379      1.00000
    105     -12.1474      1.00000
    106     -12.1211      1.00000
    107     -12.1004      1.00000
    108     -12.0572      1.00000
    109     -12.0369      1.00000
    110     -12.0170      1.00000
    111     -11.3507      1.00000
    112     -11.3239      1.00000
    113     -11.3214      1.00000
    114     -11.3086      1.00000
    115     -11.2895      1.00000
    116     -11.2707      1.00000
    117     -11.2703      1.00000
    118     -11.2482      1.00000
    119     -11.2467      1.00000
    120     -11.2327      1.00000
    121     -11.2171      1.00000
    122     -11.1667      1.00000
    123     -10.4115      1.00000
    124     -10.3206      1.00000
    125     -10.2368      1.00000
    126     -10.1872      1.00000
    127     -10.1324      1.00000
    128     -10.0790      1.00000
    129      -9.4094      1.00000
    130      -9.2077      1.00000
    131      -9.1869      1.00000
    132      -9.1799      1.00000
    133      -9.1728      1.00000
    134      -9.1119      1.00000
    135      -9.0757      1.00000
    136      -9.0587      1.00000
    137      -8.9984      1.00000
    138      -8.9921      1.00000
    139      -8.9079      1.00000
    140      -8.8891      1.00000
    141      -8.8123      1.00000
    142      -8.7918      1.00000
    143      -8.7482      1.00000
    144      -8.7090      1.00000
    145      -8.6668      1.00000
    146      -8.5318      1.00000
    147      -8.3722      1.00000
    148      -8.3627      1.00000
    149      -8.3382      1.00000
    150      -8.2703      1.00000
    151      -8.2103      1.00000
    152      -8.2068      1.00000
    153      -8.1179      1.00000
    154      -8.1155      1.00000
    155      -8.0870      1.00000
    156      -8.0506      1.00000
    157      -8.0371      1.00000
    158      -8.0068      1.00000
    159      -7.3621      1.00000
    160      -7.1798      1.00000
    161      -7.1789      1.00000
    162      -7.1224      1.00000
    163      -6.9756      1.00000
    164      -6.9637      1.00000
    165      -6.9110      1.00000
    166      -6.8787      1.00000
    167      -6.8305      1.00000
    168      -6.8147      1.00000
    169      -6.6832      1.00000
    170      -6.6115      1.00000
    171      -6.5641      1.00000
    172      -6.5558      1.00000
    173      -6.4434      1.00000
    174      -6.4343      1.00000
    175      -6.3513      1.00000
    176      -6.2584      1.00000
    177      -6.1853      1.00000
    178      -6.1791      1.00000
    179      -6.0899      1.00000
    180      -6.0825      1.00000
    181      -6.0643      1.00000
    182      -6.0554      1.00000
    183      -6.0426      1.00000
    184      -5.9886      1.00000
    185      -5.9693      1.00000
    186      -5.9573      1.00000
    187      -5.9208      1.00000
    188      -5.9077      1.00000
    189      -5.8890      1.00000
    190      -5.8266      1.00000
    191      -5.8146      1.00000
    192      -5.8002      1.00000
    193      -5.7833      1.00000
    194      -5.7531      1.00000
    195      -5.7324      1.00000
    196      -5.7192      1.00000
    197      -5.6940      1.00000
    198      -5.6370      1.00000
    199      -5.6168      1.00000
    200      -5.5775      1.00000
    201      -5.5714      1.00000
    202      -5.5582      1.00000
    203      -5.5478      1.00000
    204      -5.5355      1.00000
    205      -5.5163      1.00000
    206      -5.5000      1.00000
    207      -5.4887      1.00000
    208      -5.4765      1.00000
    209      -5.4294      1.00000
    210      -5.3964      1.00000
    211      -5.3868      1.00000
    212      -5.3600      1.00000
    213      -5.3050      1.00000
    214      -5.2863      1.00000
    215      -5.2785      1.00000
    216      -5.2688      1.00000
    217      -5.2615      1.00000
    218      -5.2279      1.00000
    219      -5.2188      1.00000
    220      -5.1595      1.00000
    221      -5.1424      1.00000
    222      -5.0949      1.00000
    223      -5.0883      1.00000
    224      -5.0653      1.00000
    225      -5.0282      1.00000
    226      -4.9946      1.00000
    227      -4.9754      1.00000
    228      -4.9588      1.00000
    229      -4.9322      1.00000
    230      -4.9201      1.00000
    231      -4.8924      1.00000
    232      -4.8365      1.00000
    233      -4.8022      1.00000
    234      -4.7735      1.00000
    235      -4.7690      1.00000
    236      -4.7459      1.00000
    237      -4.6767      1.00000
    238      -4.6382      1.00000
    239      -4.6358      1.00000
    240      -4.4647      1.00000
    241      -4.4313      1.00000
    242      -4.4294      1.00000
    243      -4.3969      1.00000
    244      -4.3649      1.00000
    245      -4.3083      1.00000
    246      -4.2784      1.00000
    247      -4.2775      1.00000
    248      -4.2431      1.00000
    249      -4.2009      1.00000
    250      -4.1367      1.00000
    251      -4.1002      1.00000
    252      -4.0359      1.00000
    253      -4.0040      1.00000
    254      -3.9819      1.00000
    255      -3.9500      1.00000
    256      -3.7853      1.00000
    257      -3.7842      1.00000
    258      -3.7077      1.00000
    259      -3.6054      1.00000
    260      -3.5551      1.00000
    261      -3.5194      1.00000
    262      -3.4502      1.00000
    263      -3.4425      1.00000
    264      -3.4311      1.00000
    265      -3.3986      1.00000
    266      -3.3890      1.00000
    267      -3.3830      1.00000
    268      -3.3647      1.00000
    269      -3.3401      1.00000
    270      -3.3280      1.00000
    271      -3.3118      1.00000
    272      -3.2837      1.00000
    273      -3.2718      1.00000
    274      -3.2601      1.00000
    275      -3.2268      1.00000
    276      -3.1937      1.00000
    277      -3.1565      1.00000
    278      -2.8433      1.00000
    279      -2.7792      1.00000
    280      -2.7272      1.00000
    281      -2.6846      1.00000
    282      -2.6832      1.00000
    283      -2.5900      1.00000
    284      -2.5617      1.00000
    285      -2.4940      1.00000
    286      -2.4574      1.00000
    287      -2.4512      1.00000
    288      -2.3800      1.00000
    289      -2.3519      1.00000
    290      -2.3032      1.00000
    291      -1.7254      1.00000
    292      -1.6296      1.00000
    293      -1.6044      1.00000
    294      -1.5204      1.00000
    295      -1.5130      1.00000
    296      -1.4898      1.00000
    297      -0.8814      0.00000
    298      -0.4020      0.00000
    299      -0.3383      0.00000
    300      -0.2517      0.00000
    301      -0.2438      0.00000
    302      -0.1806      0.00000
    303      -0.1708      0.00000
    304       0.2163      0.00000
    305       0.2463      0.00000
    306       0.2912      0.00000
    307       0.2971      0.00000
    308       0.3087      0.00000
    309       0.3551      0.00000
    310       0.3751      0.00000
    311       0.4132      0.00000
    312       0.4446      0.00000
    313       0.4567      0.00000
    314       0.4894      0.00000
    315       0.5070      0.00000
    316       0.5345      0.00000
    317       0.5536      0.00000
    318       0.6342      0.00000
    319       0.6569      0.00000
    320       0.6978      0.00000
    321       0.7915      0.00000
    322       0.8073      0.00000
    323       0.8667      0.00000
    324       0.8971      0.00000
    325       0.9057      0.00000
    326       0.9793      0.00000
    327       1.5048      0.00000
    328       1.5188      0.00000
    329       1.5633      0.00000
    330       1.5858      0.00000
    331       1.6385      0.00000
    332       1.7318      0.00000
    333       1.7699      0.00000
    334       1.7751      0.00000
    335       1.8145      0.00000
    336       1.8865      0.00000
    337       1.9319      0.00000
    338       1.9992      0.00000
    339       2.2039      0.00000
    340       2.2942      0.00000
    341       2.3585      0.00000
    342       2.3986      0.00000
    343       2.4036      0.00000
    344       2.4724      0.00000
    345       2.5051      0.00000
    346       2.5307      0.00000
    347       2.5942      0.00000
    348       2.6946      0.00000
    349       2.7017      0.00000
    350       2.7238      0.00000
    351       2.7376      0.00000
    352       2.7450      0.00000
    353       2.7733      0.00000
    354       2.7834      0.00000
    355       2.8468      0.00000
    356       2.9844      0.00000
    357       3.0830      0.00000
    358       3.1630      0.00000
    359       3.2711      0.00000
    360       3.4279      0.00000

 k-point     2 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.7018      1.00000
      2     -51.6939      1.00000
      3     -51.6600      1.00000
      4     -51.5805      1.00000
      5     -51.5796      1.00000
      6     -51.5752      1.00000
      7     -51.5603      1.00000
      8     -51.5500      1.00000
      9     -51.5241      1.00000
     10     -51.5156      1.00000
     11     -51.5146      1.00000
     12     -51.4810      1.00000
     13     -51.4337      1.00000
     14     -51.4291      1.00000
     15     -51.4272      1.00000
     16     -51.3906      1.00000
     17     -51.3873      1.00000
     18     -51.3836      1.00000
     19     -48.9366      1.00000
     20     -48.9175      1.00000
     21     -48.7166      1.00000
     22     -46.9982      1.00000
     23     -46.9944      1.00000
     24     -46.9307      1.00000
     25     -46.9274      1.00000
     26     -46.8965      1.00000
     27     -46.8628      1.00000
     28     -46.8544      1.00000
     29     -46.8437      1.00000
     30     -46.8351      1.00000
     31     -46.8039      1.00000
     32     -46.7997      1.00000
     33     -46.7783      1.00000
     34     -46.7743      1.00000
     35     -46.7627      1.00000
     36     -46.7371      1.00000
     37     -24.8287      1.00000
     38     -24.8169      1.00000
     39     -24.7770      1.00000
     40     -24.7656      1.00000
     41     -24.7381      1.00000
     42     -24.7251      1.00000
     43     -24.7167      1.00000
     44     -24.7061      1.00000
     45     -24.6487      1.00000
     46     -24.6234      1.00000
     47     -24.6179      1.00000
     48     -24.5989      1.00000
     49     -19.6339      1.00000
     50     -19.6151      1.00000
     51     -19.6073      1.00000
     52     -19.6008      1.00000
     53     -19.5708      1.00000
     54     -19.5005      1.00000
     55     -19.4963      1.00000
     56     -19.4796      1.00000
     57     -19.4688      1.00000
     58     -19.4263      1.00000
     59     -19.4115      1.00000
     60     -19.3742      1.00000
     61     -18.9451      1.00000
     62     -18.9403      1.00000
     63     -18.9218      1.00000
     64     -18.8613      1.00000
     65     -18.8552      1.00000
     66     -18.8468      1.00000
     67     -17.6069      1.00000
     68     -17.0328      1.00000
     69     -17.0266      1.00000
     70     -17.0061      1.00000
     71     -16.9859      1.00000
     72     -16.9772      1.00000
     73     -16.9252      1.00000
     74     -16.6781      1.00000
     75     -16.6269      1.00000
     76     -16.4507      1.00000
     77     -16.4355      1.00000
     78     -16.4041      1.00000
     79     -16.3943      1.00000
     80     -16.3598      1.00000
     81     -16.3239      1.00000
     82     -16.3198      1.00000
     83     -16.2898      1.00000
     84     -16.2670      1.00000
     85     -16.2578      1.00000
     86     -15.9679      1.00000
     87     -15.9656      1.00000
     88     -15.9402      1.00000
     89     -15.8759      1.00000
     90     -15.8651      1.00000
     91     -15.8552      1.00000
     92     -14.5698      1.00000
     93     -14.5621      1.00000
     94     -14.5441      1.00000
     95     -14.5087      1.00000
     96     -14.4978      1.00000
     97     -14.4550      1.00000
     98     -13.0732      1.00000
     99     -13.0620      1.00000
    100     -13.0414      1.00000
    101     -13.0374      1.00000
    102     -13.0159      1.00000
    103     -13.0051      1.00000
    104     -12.9472      1.00000
    105     -12.1408      1.00000
    106     -12.1323      1.00000
    107     -12.0967      1.00000
    108     -12.0547      1.00000
    109     -12.0331      1.00000
    110     -12.0234      1.00000
    111     -11.3360      1.00000
    112     -11.3169      1.00000
    113     -11.3082      1.00000
    114     -11.3037      1.00000
    115     -11.2898      1.00000
    116     -11.2809      1.00000
    117     -11.2686      1.00000
    118     -11.2573      1.00000
    119     -11.2488      1.00000
    120     -11.2334      1.00000
    121     -11.2153      1.00000
    122     -11.1811      1.00000
    123     -10.3452      1.00000
    124     -10.3033      1.00000
    125     -10.2565      1.00000
    126     -10.2545      1.00000
    127     -10.1741      1.00000
    128     -10.0850      1.00000
    129      -9.2309      1.00000
    130      -9.2201      1.00000
    131      -9.2032      1.00000
    132      -9.1801      1.00000
    133      -9.1684      1.00000
    134      -9.1291      1.00000
    135      -9.0815      1.00000
    136      -9.0550      1.00000
    137      -9.0355      1.00000
    138      -9.0143      1.00000
    139      -8.9072      1.00000
    140      -8.9057      1.00000
    141      -8.8483      1.00000
    142      -8.7769      1.00000
    143      -8.7290      1.00000
    144      -8.7196      1.00000
    145      -8.6392      1.00000
    146      -8.5846      1.00000
    147      -8.3702      1.00000
    148      -8.3634      1.00000
    149      -8.3390      1.00000
    150      -8.2704      1.00000
    151      -8.2096      1.00000
    152      -8.2079      1.00000
    153      -8.1151      1.00000
    154      -8.1105      1.00000
    155      -8.0818      1.00000
    156      -8.0545      1.00000
    157      -8.0359      1.00000
    158      -8.0135      1.00000
    159      -7.2221      1.00000
    160      -7.1844      1.00000
    161      -7.1722      1.00000
    162      -7.1218      1.00000
    163      -7.0953      1.00000
    164      -6.9962      1.00000
    165      -6.9070      1.00000
    166      -6.8598      1.00000
    167      -6.8368      1.00000
    168      -6.7604      1.00000
    169      -6.6960      1.00000
    170      -6.6474      1.00000
    171      -6.5888      1.00000
    172      -6.5495      1.00000
    173      -6.4508      1.00000
    174      -6.4124      1.00000
    175      -6.3524      1.00000
    176      -6.2632      1.00000
    177      -6.2130      1.00000
    178      -6.1631      1.00000
    179      -6.0893      1.00000
    180      -6.0744      1.00000
    181      -6.0456      1.00000
    182      -6.0310      1.00000
    183      -6.0137      1.00000
    184      -5.9977      1.00000
    185      -5.9784      1.00000
    186      -5.9651      1.00000
    187      -5.9403      1.00000
    188      -5.8981      1.00000
    189      -5.8737      1.00000
    190      -5.8628      1.00000
    191      -5.8144      1.00000
    192      -5.8093      1.00000
    193      -5.7723      1.00000
    194      -5.7533      1.00000
    195      -5.7397      1.00000
    196      -5.7028      1.00000
    197      -5.6778      1.00000
    198      -5.6558      1.00000
    199      -5.6209      1.00000
    200      -5.6134      1.00000
    201      -5.5790      1.00000
    202      -5.5571      1.00000
    203      -5.5355      1.00000
    204      -5.5266      1.00000
    205      -5.5235      1.00000
    206      -5.5187      1.00000
    207      -5.5012      1.00000
    208      -5.4752      1.00000
    209      -5.4552      1.00000
    210      -5.3741      1.00000
    211      -5.3582      1.00000
    212      -5.3387      1.00000
    213      -5.3000      1.00000
    214      -5.2931      1.00000
    215      -5.2713      1.00000
    216      -5.2563      1.00000
    217      -5.2336      1.00000
    218      -5.2229      1.00000
    219      -5.1760      1.00000
    220      -5.1635      1.00000
    221      -5.1494      1.00000
    222      -5.1029      1.00000
    223      -5.0759      1.00000
    224      -5.0685      1.00000
    225      -5.0543      1.00000
    226      -4.9986      1.00000
    227      -4.9871      1.00000
    228      -4.9604      1.00000
    229      -4.9377      1.00000
    230      -4.9034      1.00000
    231      -4.8792      1.00000
    232      -4.8572      1.00000
    233      -4.8197      1.00000
    234      -4.7918      1.00000
    235      -4.7678      1.00000
    236      -4.7589      1.00000
    237      -4.6867      1.00000
    238      -4.6622      1.00000
    239      -4.6021      1.00000
    240      -4.4798      1.00000
    241      -4.4336      1.00000
    242      -4.4256      1.00000
    243      -4.3962      1.00000
    244      -4.3718      1.00000
    245      -4.3245      1.00000
    246      -4.2865      1.00000
    247      -4.2856      1.00000
    248      -4.2358      1.00000
    249      -4.2157      1.00000
    250      -4.1420      1.00000
    251      -4.0600      1.00000
    252      -4.0358      1.00000
    253      -3.9978      1.00000
    254      -3.9154      1.00000
    255      -3.8739      1.00000
    256      -3.8263      1.00000
    257      -3.7790      1.00000
    258      -3.6880      1.00000
    259      -3.6084      1.00000
    260      -3.5728      1.00000
    261      -3.5420      1.00000
    262      -3.4641      1.00000
    263      -3.4573      1.00000
    264      -3.4239      1.00000
    265      -3.4203      1.00000
    266      -3.4107      1.00000
    267      -3.3904      1.00000
    268      -3.3638      1.00000
    269      -3.3360      1.00000
    270      -3.3310      1.00000
    271      -3.3115      1.00000
    272      -3.2851      1.00000
    273      -3.2673      1.00000
    274      -3.2552      1.00000
    275      -3.2258      1.00000
    276      -3.1975      1.00000
    277      -3.1538      1.00000
    278      -2.8446      1.00000
    279      -2.7666      1.00000
    280      -2.7184      1.00000
    281      -2.6756      1.00000
    282      -2.6556      1.00000
    283      -2.6162      1.00000
    284      -2.5758      1.00000
    285      -2.4969      1.00000
    286      -2.4633      1.00000
    287      -2.4323      1.00000
    288      -2.4120      1.00000
    289      -2.3433      1.00000
    290      -2.2924      1.00000
    291      -1.7157      1.00000
    292      -1.6313      1.00000
    293      -1.6148      1.00000
    294      -1.5259      1.00000
    295      -1.5144      1.00000
    296      -1.4792      1.00000
    297      -0.8840      0.00000
    298      -0.3914      0.00000
    299      -0.3285      0.00000
    300      -0.2621      0.00000
    301      -0.2515      0.00000
    302      -0.2151      0.00000
    303      -0.1415      0.00000
    304       0.2061      0.00000
    305       0.2852      0.00000
    306       0.2976      0.00000
    307       0.3093      0.00000
    308       0.3153      0.00000
    309       0.3531      0.00000
    310       0.3913      0.00000
    311       0.4076      0.00000
    312       0.4151      0.00000
    313       0.4534      0.00000
    314       0.4748      0.00000
    315       0.4882      0.00000
    316       0.5121      0.00000
    317       0.6176      0.00000
    318       0.6249      0.00000
    319       0.6463      0.00000
    320       0.6898      0.00000
    321       0.7627      0.00000
    322       0.8090      0.00000
    323       0.8811      0.00000
    324       0.9002      0.00000
    325       0.9084      0.00000
    326       0.9798      0.00000
    327       1.5031      0.00000
    328       1.5349      0.00000
    329       1.5608      0.00000
    330       1.5841      0.00000
    331       1.6374      0.00000
    332       1.7086      0.00000
    333       1.7604      0.00000
    334       1.7929      0.00000
    335       1.8108      0.00000
    336       1.8940      0.00000
    337       1.9421      0.00000
    338       2.0080      0.00000
    339       2.2768      0.00000
    340       2.3021      0.00000
    341       2.3548      0.00000
    342       2.3666      0.00000
    343       2.4240      0.00000
    344       2.4483      0.00000
    345       2.4905      0.00000
    346       2.5130      0.00000
    347       2.6737      0.00000
    348       2.6999      0.00000
    349       2.7028      0.00000
    350       2.7137      0.00000
    351       2.7237      0.00000
    352       2.7579      0.00000
    353       2.7680      0.00000
    354       2.7806      0.00000
    355       2.8731      0.00000
    356       2.9128      0.00000
    357       3.0520      0.00000
    358       3.1369      0.00000
    359       3.3214      0.00000
    360       3.4572      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -51.7018      1.00000
      2     -51.6939      1.00000
      3     -51.6600      1.00000
      4     -51.5805      1.00000
      5     -51.5796      1.00000
      6     -51.5752      1.00000
      7     -51.5603      1.00000
      8     -51.5500      1.00000
      9     -51.5241      1.00000
     10     -51.5156      1.00000
     11     -51.5146      1.00000
     12     -51.4810      1.00000
     13     -51.4337      1.00000
     14     -51.4291      1.00000
     15     -51.4272      1.00000
     16     -51.3906      1.00000
     17     -51.3873      1.00000
     18     -51.3836      1.00000
     19     -48.9366      1.00000
     20     -48.9175      1.00000
     21     -48.7166      1.00000
     22     -46.9982      1.00000
     23     -46.9944      1.00000
     24     -46.9307      1.00000
     25     -46.9274      1.00000
     26     -46.8965      1.00000
     27     -46.8628      1.00000
     28     -46.8544      1.00000
     29     -46.8437      1.00000
     30     -46.8351      1.00000
     31     -46.8039      1.00000
     32     -46.7997      1.00000
     33     -46.7783      1.00000
     34     -46.7743      1.00000
     35     -46.7627      1.00000
     36     -46.7371      1.00000
     37     -24.8287      1.00000
     38     -24.8169      1.00000
     39     -24.7769      1.00000
     40     -24.7659      1.00000
     41     -24.7380      1.00000
     42     -24.7243      1.00000
     43     -24.7178      1.00000
     44     -24.7058      1.00000
     45     -24.6487      1.00000
     46     -24.6234      1.00000
     47     -24.6179      1.00000
     48     -24.5989      1.00000
     49     -19.6339      1.00000
     50     -19.6146      1.00000
     51     -19.6076      1.00000
     52     -19.6012      1.00000
     53     -19.5707      1.00000
     54     -19.5016      1.00000
     55     -19.4938      1.00000
     56     -19.4814      1.00000
     57     -19.4684      1.00000
     58     -19.4272      1.00000
     59     -19.4105      1.00000
     60     -19.3744      1.00000
     61     -18.9451      1.00000
     62     -18.9404      1.00000
     63     -18.9218      1.00000
     64     -18.8613      1.00000
     65     -18.8552      1.00000
     66     -18.8468      1.00000
     67     -17.6068      1.00000
     68     -17.0335      1.00000
     69     -17.0258      1.00000
     70     -17.0062      1.00000
     71     -16.9851      1.00000
     72     -16.9778      1.00000
     73     -16.9254      1.00000
     74     -16.6775      1.00000
     75     -16.6275      1.00000
     76     -16.4510      1.00000
     77     -16.4353      1.00000
     78     -16.4038      1.00000
     79     -16.3944      1.00000
     80     -16.3590      1.00000
     81     -16.3263      1.00000
     82     -16.3180      1.00000
     83     -16.2892      1.00000
     84     -16.2700      1.00000
     85     -16.2555      1.00000
     86     -15.9710      1.00000
     87     -15.9623      1.00000
     88     -15.9404      1.00000
     89     -15.8746      1.00000
     90     -15.8671      1.00000
     91     -15.8545      1.00000
     92     -14.5694      1.00000
     93     -14.5626      1.00000
     94     -14.5440      1.00000
     95     -14.5086      1.00000
     96     -14.4978      1.00000
     97     -14.4550      1.00000
     98     -13.0702      1.00000
     99     -13.0657      1.00000
    100     -13.0417      1.00000
    101     -13.0364      1.00000
    102     -13.0157      1.00000
    103     -13.0051      1.00000
    104     -12.9473      1.00000
    105     -12.1420      1.00000
    106     -12.1306      1.00000
    107     -12.0971      1.00000
    108     -12.0547      1.00000
    109     -12.0333      1.00000
    110     -12.0232      1.00000
    111     -11.3378      1.00000
    112     -11.3155      1.00000
    113     -11.3075      1.00000
    114     -11.3039      1.00000
    115     -11.2898      1.00000
    116     -11.2814      1.00000
    117     -11.2689      1.00000
    118     -11.2567      1.00000
    119     -11.2478      1.00000
    120     -11.2336      1.00000
    121     -11.2154      1.00000
    122     -11.1816      1.00000
    123     -10.3442      1.00000
    124     -10.3042      1.00000
    125     -10.2574      1.00000
    126     -10.2538      1.00000
    127     -10.1740      1.00000
    128     -10.0851      1.00000
    129      -9.2305      1.00000
    130      -9.2178      1.00000
    131      -9.2043      1.00000
    132      -9.1819      1.00000
    133      -9.1678      1.00000
    134      -9.1272      1.00000
    135      -9.0822      1.00000
    136      -9.0552      1.00000
    137      -9.0368      1.00000
    138      -9.0149      1.00000
    139      -8.9068      1.00000
    140      -8.9049      1.00000
    141      -8.8484      1.00000
    142      -8.7766      1.00000
    143      -8.7299      1.00000
    144      -8.7208      1.00000
    145      -8.6374      1.00000
    146      -8.5853      1.00000
    147      -8.3697      1.00000
    148      -8.3639      1.00000
    149      -8.3389      1.00000
    150      -8.2705      1.00000
    151      -8.2094      1.00000
    152      -8.2081      1.00000
    153      -8.1146      1.00000
    154      -8.1109      1.00000
    155      -8.0818      1.00000
    156      -8.0544      1.00000
    157      -8.0359      1.00000
    158      -8.0136      1.00000
    159      -7.2217      1.00000
    160      -7.1840      1.00000
    161      -7.1723      1.00000
    162      -7.1215      1.00000
    163      -7.0945      1.00000
    164      -6.9965      1.00000
    165      -6.9083      1.00000
    166      -6.8587      1.00000
    167      -6.8373      1.00000
    168      -6.7605      1.00000
    169      -6.6943      1.00000
    170      -6.6463      1.00000
    171      -6.5898      1.00000
    172      -6.5520      1.00000
    173      -6.4501      1.00000
    174      -6.4145      1.00000
    175      -6.3533      1.00000
    176      -6.2607      1.00000
    177      -6.2138      1.00000
    178      -6.1639      1.00000
    179      -6.0907      1.00000
    180      -6.0747      1.00000
    181      -6.0487      1.00000
    182      -6.0280      1.00000
    183      -6.0141      1.00000
    184      -5.9946      1.00000
    185      -5.9772      1.00000
    186      -5.9684      1.00000
    187      -5.9390      1.00000
    188      -5.8960      1.00000
    189      -5.8728      1.00000
    190      -5.8637      1.00000
    191      -5.8166      1.00000
    192      -5.8058      1.00000
    193      -5.7731      1.00000
    194      -5.7541      1.00000
    195      -5.7318      1.00000
    196      -5.7057      1.00000
    197      -5.6808      1.00000
    198      -5.6582      1.00000
    199      -5.6206      1.00000
    200      -5.6125      1.00000
    201      -5.5673      1.00000
    202      -5.5527      1.00000
    203      -5.5435      1.00000
    204      -5.5364      1.00000
    205      -5.5217      1.00000
    206      -5.5153      1.00000
    207      -5.4912      1.00000
    208      -5.4793      1.00000
    209      -5.4600      1.00000
    210      -5.3987      1.00000
    211      -5.3638      1.00000
    212      -5.3351      1.00000
    213      -5.2983      1.00000
    214      -5.2756      1.00000
    215      -5.2719      1.00000
    216      -5.2501      1.00000
    217      -5.2337      1.00000
    218      -5.2225      1.00000
    219      -5.1775      1.00000
    220      -5.1646      1.00000
    221      -5.1478      1.00000
    222      -5.1034      1.00000
    223      -5.0753      1.00000
    224      -5.0692      1.00000
    225      -5.0545      1.00000
    226      -5.0025      1.00000
    227      -4.9874      1.00000
    228      -4.9590      1.00000
    229      -4.9366      1.00000
    230      -4.8984      1.00000
    231      -4.8838      1.00000
    232      -4.8584      1.00000
    233      -4.8179      1.00000
    234      -4.7928      1.00000
    235      -4.7675      1.00000
    236      -4.7577      1.00000
    237      -4.6923      1.00000
    238      -4.6592      1.00000
    239      -4.6024      1.00000
    240      -4.4750      1.00000
    241      -4.4366      1.00000
    242      -4.4234      1.00000
    243      -4.3972      1.00000
    244      -4.3734      1.00000
    245      -4.3252      1.00000
    246      -4.2853      1.00000
    247      -4.2839      1.00000
    248      -4.2356      1.00000
    249      -4.2179      1.00000
    250      -4.1413      1.00000
    251      -4.0633      1.00000
    252      -4.0313      1.00000
    253      -4.0010      1.00000
    254      -3.9141      1.00000
    255      -3.8710      1.00000
    256      -3.8285      1.00000
    257      -3.7775      1.00000
    258      -3.6897      1.00000
    259      -3.6084      1.00000
    260      -3.5764      1.00000
    261      -3.5392      1.00000
    262      -3.4676      1.00000
    263      -3.4572      1.00000
    264      -3.4234      1.00000
    265      -3.4194      1.00000
    266      -3.4070      1.00000
    267      -3.3885      1.00000
    268      -3.3606      1.00000
    269      -3.3421      1.00000
    270      -3.3317      1.00000
    271      -3.3129      1.00000
    272      -3.2844      1.00000
    273      -3.2655      1.00000
    274      -3.2556      1.00000
    275      -3.2269      1.00000
    276      -3.1967      1.00000
    277      -3.1537      1.00000
    278      -2.8442      1.00000
    279      -2.7671      1.00000
    280      -2.7194      1.00000
    281      -2.6746      1.00000
    282      -2.6544      1.00000
    283      -2.6163      1.00000
    284      -2.5768      1.00000
    285      -2.4960      1.00000
    286      -2.4635      1.00000
    287      -2.4329      1.00000
    288      -2.4109      1.00000
    289      -2.3453      1.00000
    290      -2.2917      1.00000
    291      -1.7159      1.00000
    292      -1.6315      1.00000
    293      -1.6146      1.00000
    294      -1.5229      1.00000
    295      -1.5143      1.00000
    296      -1.4819      1.00000
    297      -0.8841      0.00000
    298      -0.3912      0.00000
    299      -0.3288      0.00000
    300      -0.2616      0.00000
    301      -0.2525      0.00000
    302      -0.2134      0.00000
    303      -0.1409      0.00000
    304       0.2045      0.00000
    305       0.2839      0.00000
    306       0.2994      0.00000
    307       0.3067      0.00000
    308       0.3157      0.00000
    309       0.3532      0.00000
    310       0.3918      0.00000
    311       0.4064      0.00000
    312       0.4152      0.00000
    313       0.4550      0.00000
    314       0.4760      0.00000
    315       0.4882      0.00000
    316       0.5121      0.00000
    317       0.6169      0.00000
    318       0.6259      0.00000
    319       0.6430      0.00000
    320       0.6916      0.00000
    321       0.7626      0.00000
    322       0.8102      0.00000
    323       0.8806      0.00000
    324       0.9004      0.00000
    325       0.9080      0.00000
    326       0.9798      0.00000
    327       1.5082      0.00000
    328       1.5270      0.00000
    329       1.5635      0.00000
    330       1.5840      0.00000
    331       1.6375      0.00000
    332       1.7084      0.00000
    333       1.7590      0.00000
    334       1.7975      0.00000
    335       1.8072      0.00000
    336       1.8941      0.00000
    337       1.9353      0.00000
    338       2.0036      0.00000
    339       2.2702      0.00000
    340       2.3015      0.00000
    341       2.3418      0.00000
    342       2.3640      0.00000
    343       2.4200      0.00000
    344       2.4419      0.00000
    345       2.4916      0.00000
    346       2.4933      0.00000
    347       2.6695      0.00000
    348       2.6973      0.00000
    349       2.7018      0.00000
    350       2.7100      0.00000
    351       2.7249      0.00000
    352       2.7505      0.00000
    353       2.7604      0.00000
    354       2.7735      0.00000
    355       2.8708      0.00000
    356       2.8984      0.00000
    357       3.0349      0.00000
    358       3.1082      0.00000
    359       3.2266      0.00000
    360       3.4025      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.7018      1.00000
      2     -51.6939      1.00000
      3     -51.6600      1.00000
      4     -51.5805      1.00000
      5     -51.5796      1.00000
      6     -51.5752      1.00000
      7     -51.5603      1.00000
      8     -51.5500      1.00000
      9     -51.5241      1.00000
     10     -51.5156      1.00000
     11     -51.5146      1.00000
     12     -51.4810      1.00000
     13     -51.4337      1.00000
     14     -51.4291      1.00000
     15     -51.4272      1.00000
     16     -51.3906      1.00000
     17     -51.3873      1.00000
     18     -51.3836      1.00000
     19     -48.9366      1.00000
     20     -48.9175      1.00000
     21     -48.7166      1.00000
     22     -46.9982      1.00000
     23     -46.9944      1.00000
     24     -46.9307      1.00000
     25     -46.9273      1.00000
     26     -46.8965      1.00000
     27     -46.8628      1.00000
     28     -46.8544      1.00000
     29     -46.8437      1.00000
     30     -46.8351      1.00000
     31     -46.8039      1.00000
     32     -46.7997      1.00000
     33     -46.7783      1.00000
     34     -46.7743      1.00000
     35     -46.7627      1.00000
     36     -46.7371      1.00000
     37     -24.8288      1.00000
     38     -24.8170      1.00000
     39     -24.7769      1.00000
     40     -24.7644      1.00000
     41     -24.7410      1.00000
     42     -24.7223      1.00000
     43     -24.7159      1.00000
     44     -24.7081      1.00000
     45     -24.6486      1.00000
     46     -24.6233      1.00000
     47     -24.6179      1.00000
     48     -24.5989      1.00000
     49     -19.6352      1.00000
     50     -19.6160      1.00000
     51     -19.6065      1.00000
     52     -19.5957      1.00000
     53     -19.5732      1.00000
     54     -19.5018      1.00000
     55     -19.4991      1.00000
     56     -19.4753      1.00000
     57     -19.4705      1.00000
     58     -19.4290      1.00000
     59     -19.4063      1.00000
     60     -19.3766      1.00000
     61     -18.9454      1.00000
     62     -18.9405      1.00000
     63     -18.9221      1.00000
     64     -18.8610      1.00000
     65     -18.8550      1.00000
     66     -18.8459      1.00000
     67     -17.6069      1.00000
     68     -17.0349      1.00000
     69     -17.0322      1.00000
     70     -17.0116      1.00000
     71     -16.9835      1.00000
     72     -16.9784      1.00000
     73     -16.9134      1.00000
     74     -16.6768      1.00000
     75     -16.6279      1.00000
     76     -16.4485      1.00000
     77     -16.4335      1.00000
     78     -16.4050      1.00000
     79     -16.3777      1.00000
     80     -16.3752      1.00000
     81     -16.3380      1.00000
     82     -16.3232      1.00000
     83     -16.2756      1.00000
     84     -16.2651      1.00000
     85     -16.2591      1.00000
     86     -15.9773      1.00000
     87     -15.9603      1.00000
     88     -15.9391      1.00000
     89     -15.8771      1.00000
     90     -15.8704      1.00000
     91     -15.8470      1.00000
     92     -14.5712      1.00000
     93     -14.5654      1.00000
     94     -14.5493      1.00000
     95     -14.5038      1.00000
     96     -14.4968      1.00000
     97     -14.4531      1.00000
     98     -13.0768      1.00000
     99     -13.0662      1.00000
    100     -13.0410      1.00000
    101     -13.0345      1.00000
    102     -13.0075      1.00000
    103     -13.0007      1.00000
    104     -12.9514      1.00000
    105     -12.1507      1.00000
    106     -12.1210      1.00000
    107     -12.0955      1.00000
    108     -12.0549      1.00000
    109     -12.0364      1.00000
    110     -12.0169      1.00000
    111     -11.3884      1.00000
    112     -11.3312      1.00000
    113     -11.3163      1.00000
    114     -11.2898      1.00000
    115     -11.2867      1.00000
    116     -11.2633      1.00000
    117     -11.2620      1.00000
    118     -11.2496      1.00000
    119     -11.2460      1.00000
    120     -11.2155      1.00000
    121     -11.2132      1.00000
    122     -11.1881      1.00000
    123     -10.3484      1.00000
    124     -10.3173      1.00000
    125     -10.3070      1.00000
    126     -10.2182      1.00000
    127     -10.1347      1.00000
    128     -10.0777      1.00000
    129      -9.2409      1.00000
    130      -9.2335      1.00000
    131      -9.2177      1.00000
    132      -9.1608      1.00000
    133      -9.1385      1.00000
    134      -9.1233      1.00000
    135      -9.0771      1.00000
    136      -9.0398      1.00000
    137      -8.9955      1.00000
    138      -8.9901      1.00000
    139      -8.9767      1.00000
    140      -8.9469      1.00000
    141      -8.8953      1.00000
    142      -8.8610      1.00000
    143      -8.7018      1.00000
    144      -8.6370      1.00000
    145      -8.6337      1.00000
    146      -8.5708      1.00000
    147      -8.3721      1.00000
    148      -8.3618      1.00000
    149      -8.3393      1.00000
    150      -8.2703      1.00000
    151      -8.2110      1.00000
    152      -8.2062      1.00000
    153      -8.1237      1.00000
    154      -8.1135      1.00000
    155      -8.0784      1.00000
    156      -8.0456      1.00000
    157      -8.0353      1.00000
    158      -8.0119      1.00000
    159      -7.2330      1.00000
    160      -7.2039      1.00000
    161      -7.1900      1.00000
    162      -7.0744      1.00000
    163      -6.9914      1.00000
    164      -6.9698      1.00000
    165      -6.9600      1.00000
    166      -6.8761      1.00000
    167      -6.8382      1.00000
    168      -6.8112      1.00000
    169      -6.7451      1.00000
    170      -6.6747      1.00000
    171      -6.5738      1.00000
    172      -6.5653      1.00000
    173      -6.4262      1.00000
    174      -6.4146      1.00000
    175      -6.3186      1.00000
    176      -6.2729      1.00000
    177      -6.1790      1.00000
    178      -6.1407      1.00000
    179      -6.1389      1.00000
    180      -6.0801      1.00000
    181      -6.0750      1.00000
    182      -6.0293      1.00000
    183      -6.0255      1.00000
    184      -5.9771      1.00000
    185      -5.9684      1.00000
    186      -5.9489      1.00000
    187      -5.9053      1.00000
    188      -5.8946      1.00000
    189      -5.8726      1.00000
    190      -5.8359      1.00000
    191      -5.8282      1.00000
    192      -5.8226      1.00000
    193      -5.7988      1.00000
    194      -5.7601      1.00000
    195      -5.7319      1.00000
    196      -5.6932      1.00000
    197      -5.6850      1.00000
    198      -5.6670      1.00000
    199      -5.6257      1.00000
    200      -5.5795      1.00000
    201      -5.5700      1.00000
    202      -5.5627      1.00000
    203      -5.5511      1.00000
    204      -5.5353      1.00000
    205      -5.5233      1.00000
    206      -5.5036      1.00000
    207      -5.4972      1.00000
    208      -5.4752      1.00000
    209      -5.4529      1.00000
    210      -5.4327      1.00000
    211      -5.3726      1.00000
    212      -5.3455      1.00000
    213      -5.3001      1.00000
    214      -5.2769      1.00000
    215      -5.2595      1.00000
    216      -5.2409      1.00000
    217      -5.2245      1.00000
    218      -5.2149      1.00000
    219      -5.1709      1.00000
    220      -5.1586      1.00000
    221      -5.1421      1.00000
    222      -5.1184      1.00000
    223      -5.0812      1.00000
    224      -5.0601      1.00000
    225      -5.0439      1.00000
    226      -5.0088      1.00000
    227      -4.9810      1.00000
    228      -4.9741      1.00000
    229      -4.9345      1.00000
    230      -4.9118      1.00000
    231      -4.9061      1.00000
    232      -4.8517      1.00000
    233      -4.8230      1.00000
    234      -4.8016      1.00000
    235      -4.7564      1.00000
    236      -4.7351      1.00000
    237      -4.6737      1.00000
    238      -4.6358      1.00000
    239      -4.5926      1.00000
    240      -4.4840      1.00000
    241      -4.4354      1.00000
    242      -4.4238      1.00000
    243      -4.3697      1.00000
    244      -4.3588      1.00000
    245      -4.3404      1.00000
    246      -4.2879      1.00000
    247      -4.2816      1.00000
    248      -4.2513      1.00000
    249      -4.2287      1.00000
    250      -4.2231      1.00000
    251      -4.0055      1.00000
    252      -4.0026      1.00000
    253      -3.9799      1.00000
    254      -3.9520      1.00000
    255      -3.9144      1.00000
    256      -3.9051      1.00000
    257      -3.7645      1.00000
    258      -3.6530      1.00000
    259      -3.6087      1.00000
    260      -3.5652      1.00000
    261      -3.5536      1.00000
    262      -3.4657      1.00000
    263      -3.4414      1.00000
    264      -3.4132      1.00000
    265      -3.4047      1.00000
    266      -3.3924      1.00000
    267      -3.3853      1.00000
    268      -3.3696      1.00000
    269      -3.3397      1.00000
    270      -3.3328      1.00000
    271      -3.3071      1.00000
    272      -3.2964      1.00000
    273      -3.2638      1.00000
    274      -3.2600      1.00000
    275      -3.2269      1.00000
    276      -3.1955      1.00000
    277      -3.1407      1.00000
    278      -2.8429      1.00000
    279      -2.7642      1.00000
    280      -2.7112      1.00000
    281      -2.6829      1.00000
    282      -2.6790      1.00000
    283      -2.6156      1.00000
    284      -2.5688      1.00000
    285      -2.5058      1.00000
    286      -2.4558      1.00000
    287      -2.4306      1.00000
    288      -2.3771      1.00000
    289      -2.3752      1.00000
    290      -2.2927      1.00000
    291      -1.7297      1.00000
    292      -1.6229      1.00000
    293      -1.6074      1.00000
    294      -1.5324      1.00000
    295      -1.5137      1.00000
    296      -1.4730      1.00000
    297      -0.8827      0.00000
    298      -0.3867      0.00000
    299      -0.3431      0.00000
    300      -0.3110      0.00000
    301      -0.2644      0.00000
    302      -0.1567      0.00000
    303      -0.0791      0.00000
    304       0.2073      0.00000
    305       0.2174      0.00000
    306       0.2900      0.00000
    307       0.2967      0.00000
    308       0.3143      0.00000
    309       0.3443      0.00000
    310       0.3813      0.00000
    311       0.3981      0.00000
    312       0.4174      0.00000
    313       0.4374      0.00000
    314       0.4606      0.00000
    315       0.4933      0.00000
    316       0.5107      0.00000
    317       0.6196      0.00000
    318       0.6378      0.00000
    319       0.6911      0.00000
    320       0.6991      0.00000
    321       0.7566      0.00000
    322       0.8608      0.00000
    323       0.8735      0.00000
    324       0.8843      0.00000
    325       0.9147      0.00000
    326       0.9792      0.00000
    327       1.5131      0.00000
    328       1.5351      0.00000
    329       1.5584      0.00000
    330       1.5834      0.00000
    331       1.6351      0.00000
    332       1.6821      0.00000
    333       1.7577      0.00000
    334       1.7705      0.00000
    335       1.8339      0.00000
    336       1.8876      0.00000
    337       1.9322      0.00000
    338       2.0240      0.00000
    339       2.2871      0.00000
    340       2.2977      0.00000
    341       2.3566      0.00000
    342       2.3771      0.00000
    343       2.3955      0.00000
    344       2.4341      0.00000
    345       2.4902      0.00000
    346       2.5090      0.00000
    347       2.6790      0.00000
    348       2.6912      0.00000
    349       2.7087      0.00000
    350       2.7257      0.00000
    351       2.7371      0.00000
    352       2.7586      0.00000
    353       2.7745      0.00000
    354       2.7849      0.00000
    355       2.8441      0.00000
    356       2.9580      0.00000
    357       3.0982      0.00000
    358       3.1400      0.00000
    359       3.2277      0.00000
    360       3.3817      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6702      1.00000
      2     -51.6671      1.00000
      3     -51.6068      1.00000
      4     -51.6025      1.00000
      5     -51.5635      1.00000
      6     -51.5242      1.00000
      7     -51.5191      1.00000
      8     -51.4924      1.00000
      9     -51.4874      1.00000
     10     -51.4702      1.00000
     11     -51.4655      1.00000
     12     -51.4290      1.00000
     13     -51.4241      1.00000
     14     -51.4191      1.00000
     15     -51.4103      1.00000
     16     -51.3856      1.00000
     17     -51.3774      1.00000
     18     -50.9450      1.00000
     19     -47.0450      1.00000
     20     -47.0389      1.00000
     21     -46.9824      1.00000
     22     -46.9206      1.00000
     23     -46.9197      1.00000
     24     -46.8985      1.00000
     25     -46.8967      1.00000
     26     -46.8966      1.00000
     27     -46.8946      1.00000
     28     -46.8907      1.00000
     29     -46.8423      1.00000
     30     -46.8231      1.00000
     31     -46.7634      1.00000
     32     -46.7621      1.00000
     33     -46.7452      1.00000
     34     -46.7373      1.00000
     35     -46.7371      1.00000
     36     -46.7104      1.00000
     37     -24.8194      1.00000
     38     -24.8080      1.00000
     39     -24.7728      1.00000
     40     -24.7588      1.00000
     41     -24.7423      1.00000
     42     -24.7386      1.00000
     43     -24.7253      1.00000
     44     -24.7106      1.00000
     45     -24.6414      1.00000
     46     -24.6151      1.00000
     47     -24.6098      1.00000
     48     -24.5650      1.00000
     49     -19.6348      1.00000
     50     -19.6113      1.00000
     51     -19.6065      1.00000
     52     -19.6009      1.00000
     53     -19.5747      1.00000
     54     -19.5098      1.00000
     55     -19.5054      1.00000
     56     -19.4794      1.00000
     57     -19.4689      1.00000
     58     -19.4107      1.00000
     59     -19.3937      1.00000
     60     -19.3391      1.00000
     61     -18.9465      1.00000
     62     -18.9415      1.00000
     63     -18.9208      1.00000
     64     -18.8566      1.00000
     65     -18.8520      1.00000
     66     -18.8441      1.00000
     67     -18.4627      1.00000
     68     -17.0369      1.00000
     69     -17.0330      1.00000
     70     -16.9983      1.00000
     71     -16.9744      1.00000
     72     -16.9627      1.00000
     73     -16.9256      1.00000
     74     -16.6498      1.00000
     75     -16.5759      1.00000
     76     -16.4577      1.00000
     77     -16.4351      1.00000
     78     -16.3891      1.00000
     79     -16.3770      1.00000
     80     -16.3748      1.00000
     81     -16.3290      1.00000
     82     -16.3133      1.00000
     83     -16.2853      1.00000
     84     -16.2670      1.00000
     85     -16.2623      1.00000
     86     -15.9772      1.00000
     87     -15.9548      1.00000
     88     -15.9412      1.00000
     89     -15.8765      1.00000
     90     -15.8607      1.00000
     91     -15.8515      1.00000
     92     -14.5764      1.00000
     93     -14.5665      1.00000
     94     -14.5334      1.00000
     95     -14.4962      1.00000
     96     -14.4913      1.00000
     97     -14.4499      1.00000
     98     -13.0767      1.00000
     99     -13.0717      1.00000
    100     -13.0483      1.00000
    101     -13.0435      1.00000
    102     -13.0030      1.00000
    103     -12.9961      1.00000
    104     -12.9257      1.00000
    105     -12.1465      1.00000
    106     -12.1226      1.00000
    107     -12.1202      1.00000
    108     -12.0410      1.00000
    109     -12.0272      1.00000
    110     -12.0147      1.00000
    111     -11.3505      1.00000
    112     -11.3286      1.00000
    113     -11.3260      1.00000
    114     -11.3067      1.00000
    115     -11.3025      1.00000
    116     -11.2748      1.00000
    117     -11.2723      1.00000
    118     -11.2406      1.00000
    119     -11.2309      1.00000
    120     -11.2066      1.00000
    121     -11.1978      1.00000
    122     -11.1529      1.00000
    123     -10.4063      1.00000
    124     -10.3181      1.00000
    125     -10.2146      1.00000
    126     -10.1830      1.00000
    127     -10.1260      1.00000
    128     -10.0761      1.00000
    129      -9.4030      1.00000
    130      -9.2099      1.00000
    131      -9.1906      1.00000
    132      -9.1851      1.00000
    133      -9.1494      1.00000
    134      -9.1088      1.00000
    135      -9.0804      1.00000
    136      -9.0493      1.00000
    137      -9.0067      1.00000
    138      -8.9962      1.00000
    139      -8.8911      1.00000
    140      -8.8778      1.00000
    141      -8.8189      1.00000
    142      -8.7692      1.00000
    143      -8.7462      1.00000
    144      -8.6883      1.00000
    145      -8.6609      1.00000
    146      -8.5182      1.00000
    147      -8.3704      1.00000
    148      -8.3613      1.00000
    149      -8.3376      1.00000
    150      -8.2694      1.00000
    151      -8.2105      1.00000
    152      -8.2087      1.00000
    153      -8.1196      1.00000
    154      -8.1162      1.00000
    155      -8.0901      1.00000
    156      -8.0435      1.00000
    157      -8.0334      1.00000
    158      -7.9999      1.00000
    159      -7.3518      1.00000
    160      -7.1853      1.00000
    161      -7.1697      1.00000
    162      -7.1183      1.00000
    163      -6.9572      1.00000
    164      -6.8975      1.00000
    165      -6.8814      1.00000
    166      -6.8558      1.00000
    167      -6.8156      1.00000
    168      -6.7988      1.00000
    169      -6.6596      1.00000
    170      -6.6155      1.00000
    171      -6.6066      1.00000
    172      -6.5799      1.00000
    173      -6.4882      1.00000
    174      -6.4785      1.00000
    175      -6.3396      1.00000
    176      -6.1956      1.00000
    177      -6.1845      1.00000
    178      -6.1792      1.00000
    179      -6.0680      1.00000
    180      -6.0476      1.00000
    181      -6.0418      1.00000
    182      -6.0302      1.00000
    183      -6.0207      1.00000
    184      -5.9836      1.00000
    185      -5.9718      1.00000
    186      -5.9618      1.00000
    187      -5.9304      1.00000
    188      -5.8899      1.00000
    189      -5.8732      1.00000
    190      -5.8389      1.00000
    191      -5.8357      1.00000
    192      -5.8040      1.00000
    193      -5.7797      1.00000
    194      -5.7624      1.00000
    195      -5.7363      1.00000
    196      -5.7111      1.00000
    197      -5.6665      1.00000
    198      -5.6520      1.00000
    199      -5.6262      1.00000
    200      -5.6202      1.00000
    201      -5.6098      1.00000
    202      -5.5373      1.00000
    203      -5.5145      1.00000
    204      -5.5047      1.00000
    205      -5.4908      1.00000
    206      -5.4847      1.00000
    207      -5.4520      1.00000
    208      -5.4455      1.00000
    209      -5.4073      1.00000
    210      -5.3806      1.00000
    211      -5.3498      1.00000
    212      -5.3322      1.00000
    213      -5.3177      1.00000
    214      -5.2985      1.00000
    215      -5.2763      1.00000
    216      -5.2646      1.00000
    217      -5.2495      1.00000
    218      -5.1974      1.00000
    219      -5.1692      1.00000
    220      -5.1601      1.00000
    221      -5.1429      1.00000
    222      -5.0790      1.00000
    223      -5.0721      1.00000
    224      -5.0658      1.00000
    225      -5.0289      1.00000
    226      -4.9910      1.00000
    227      -4.9782      1.00000
    228      -4.9652      1.00000
    229      -4.9445      1.00000
    230      -4.9328      1.00000
    231      -4.8762      1.00000
    232      -4.8345      1.00000
    233      -4.8039      1.00000
    234      -4.7734      1.00000
    235      -4.7691      1.00000
    236      -4.7419      1.00000
    237      -4.6990      1.00000
    238      -4.6721      1.00000
    239      -4.6174      1.00000
    240      -4.5417      1.00000
    241      -4.4664      1.00000
    242      -4.4296      1.00000
    243      -4.3842      1.00000
    244      -4.3543      1.00000
    245      -4.3149      1.00000
    246      -4.2987      1.00000
    247      -4.2779      1.00000
    248      -4.2690      1.00000
    249      -4.2442      1.00000
    250      -4.2140      1.00000
    251      -4.1575      1.00000
    252      -4.1073      1.00000
    253      -4.0897      1.00000
    254      -3.9785      1.00000
    255      -3.9558      1.00000
    256      -3.8939      1.00000
    257      -3.7900      1.00000
    258      -3.7838      1.00000
    259      -3.6973      1.00000
    260      -3.5424      1.00000
    261      -3.5134      1.00000
    262      -3.4520      1.00000
    263      -3.4391      1.00000
    264      -3.4249      1.00000
    265      -3.4197      1.00000
    266      -3.3915      1.00000
    267      -3.3823      1.00000
    268      -3.3367      1.00000
    269      -3.3352      1.00000
    270      -3.3310      1.00000
    271      -3.3090      1.00000
    272      -3.3071      1.00000
    273      -3.2858      1.00000
    274      -3.2738      1.00000
    275      -3.2330      1.00000
    276      -3.2311      1.00000
    277      -2.7979      1.00000
    278      -2.7111      1.00000
    279      -2.7032      1.00000
    280      -2.6065      1.00000
    281      -2.6033      1.00000
    282      -2.5240      1.00000
    283      -2.4606      1.00000
    284      -2.4506      1.00000
    285      -2.4424      1.00000
    286      -2.3701      1.00000
    287      -2.3263      1.00000
    288      -1.6963      1.00000
    289      -1.6232      1.00000
    290      -1.6159      1.00000
    291      -1.5674      1.00000
    292      -1.4889      1.00000
    293      -1.4608      1.00000
    294      -1.4173      1.00000
    295      -0.9067      0.00000
    296      -0.4678      0.00000
    297      -0.3718      0.00000
    298      -0.2969      0.00000
    299      -0.2720      0.00000
    300      -0.2205      0.00000
    301      -0.1428      0.00000
    302       0.1593      0.00000
    303       0.1654      0.00000
    304       0.2606      0.00000
    305       0.2828      0.00000
    306       0.3250      0.00000
    307       0.3706      0.00000
    308       0.3828      0.00000
    309       0.4035      0.00000
    310       0.4059      0.00000
    311       0.4340      0.00000
    312       0.4728      0.00000
    313       0.5195      0.00000
    314       0.5333      0.00000
    315       0.5702      0.00000
    316       0.6505      0.00000
    317       0.6679      0.00000
    318       0.7051      0.00000
    319       0.7841      0.00000
    320       0.8021      0.00000
    321       0.8230      0.00000
    322       0.8545      0.00000
    323       0.9217      0.00000
    324       0.9370      0.00000
    325       0.9783      0.00000
    326       1.0204      0.00000
    327       1.5018      0.00000
    328       1.5342      0.00000
    329       1.5447      0.00000
    330       1.6107      0.00000
    331       1.6306      0.00000
    332       1.6657      0.00000
    333       1.7193      0.00000
    334       1.7635      0.00000
    335       1.8365      0.00000
    336       1.8554      0.00000
    337       1.9235      0.00000
    338       2.0829      0.00000
    339       2.2013      0.00000
    340       2.2694      0.00000
    341       2.3656      0.00000
    342       2.3874      0.00000
    343       2.4966      0.00000
    344       2.5028      0.00000
    345       2.5443      0.00000
    346       2.5713      0.00000
    347       2.6597      0.00000
    348       2.6927      0.00000
    349       2.6973      0.00000
    350       2.7435      0.00000
    351       2.7557      0.00000
    352       2.7743      0.00000
    353       2.8138      0.00000
    354       2.8371      0.00000
    355       2.8433      0.00000
    356       3.0497      0.00000
    357       3.1248      0.00000
    358       3.1971      0.00000
    359       3.3424      0.00000
    360       3.4091      0.00000

 k-point     2 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6702      1.00000
      2     -51.6671      1.00000
      3     -51.6068      1.00000
      4     -51.6025      1.00000
      5     -51.5635      1.00000
      6     -51.5242      1.00000
      7     -51.5191      1.00000
      8     -51.4924      1.00000
      9     -51.4874      1.00000
     10     -51.4702      1.00000
     11     -51.4655      1.00000
     12     -51.4290      1.00000
     13     -51.4241      1.00000
     14     -51.4191      1.00000
     15     -51.4103      1.00000
     16     -51.3856      1.00000
     17     -51.3774      1.00000
     18     -50.9450      1.00000
     19     -47.0450      1.00000
     20     -47.0389      1.00000
     21     -46.9824      1.00000
     22     -46.9206      1.00000
     23     -46.9197      1.00000
     24     -46.8985      1.00000
     25     -46.8967      1.00000
     26     -46.8966      1.00000
     27     -46.8946      1.00000
     28     -46.8907      1.00000
     29     -46.8423      1.00000
     30     -46.8231      1.00000
     31     -46.7634      1.00000
     32     -46.7621      1.00000
     33     -46.7452      1.00000
     34     -46.7373      1.00000
     35     -46.7371      1.00000
     36     -46.7104      1.00000
     37     -24.8191      1.00000
     38     -24.8078      1.00000
     39     -24.7725      1.00000
     40     -24.7613      1.00000
     41     -24.7447      1.00000
     42     -24.7328      1.00000
     43     -24.7262      1.00000
     44     -24.7112      1.00000
     45     -24.6413      1.00000
     46     -24.6151      1.00000
     47     -24.6099      1.00000
     48     -24.5650      1.00000
     49     -19.6340      1.00000
     50     -19.6105      1.00000
     51     -19.6037      1.00000
     52     -19.6004      1.00000
     53     -19.5840      1.00000
     54     -19.5085      1.00000
     55     -19.4979      1.00000
     56     -19.4853      1.00000
     57     -19.4681      1.00000
     58     -19.4079      1.00000
     59     -19.3943      1.00000
     60     -19.3405      1.00000
     61     -18.9458      1.00000
     62     -18.9410      1.00000
     63     -18.9211      1.00000
     64     -18.8578      1.00000
     65     -18.8523      1.00000
     66     -18.8440      1.00000
     67     -18.4627      1.00000
     68     -17.0328      1.00000
     69     -17.0282      1.00000
     70     -17.0022      1.00000
     71     -16.9772      1.00000
     72     -16.9685      1.00000
     73     -16.9222      1.00000
     74     -16.6488      1.00000
     75     -16.5756      1.00000
     76     -16.4510      1.00000
     77     -16.4330      1.00000
     78     -16.3994      1.00000
     79     -16.3856      1.00000
     80     -16.3615      1.00000
     81     -16.3244      1.00000
     82     -16.3208      1.00000
     83     -16.2861      1.00000
     84     -16.2673      1.00000
     85     -16.2616      1.00000
     86     -15.9683      1.00000
     87     -15.9659      1.00000
     88     -15.9411      1.00000
     89     -15.8736      1.00000
     90     -15.8637      1.00000
     91     -15.8514      1.00000
     92     -14.5691      1.00000
     93     -14.5636      1.00000
     94     -14.5358      1.00000
     95     -14.5025      1.00000
     96     -14.4910      1.00000
     97     -14.4491      1.00000
     98     -13.0759      1.00000
     99     -13.0625      1.00000
    100     -13.0478      1.00000
    101     -13.0415      1.00000
    102     -13.0080      1.00000
    103     -13.0007      1.00000
    104     -12.9324      1.00000
    105     -12.1409      1.00000
    106     -12.1342      1.00000
    107     -12.1145      1.00000
    108     -12.0365      1.00000
    109     -12.0297      1.00000
    110     -12.0171      1.00000
    111     -11.3464      1.00000
    112     -11.3208      1.00000
    113     -11.3117      1.00000
    114     -11.3020      1.00000
    115     -11.2865      1.00000
    116     -11.2849      1.00000
    117     -11.2690      1.00000
    118     -11.2561      1.00000
    119     -11.2322      1.00000
    120     -11.2253      1.00000
    121     -11.1859      1.00000
    122     -11.1630      1.00000
    123     -10.3346      1.00000
    124     -10.3041      1.00000
    125     -10.2551      1.00000
    126     -10.2417      1.00000
    127     -10.1553      1.00000
    128     -10.0829      1.00000
    129      -9.2373      1.00000
    130      -9.2196      1.00000
    131      -9.2009      1.00000
    132      -9.1788      1.00000
    133      -9.1655      1.00000
    134      -9.1273      1.00000
    135      -9.0831      1.00000
    136      -9.0522      1.00000
    137      -9.0342      1.00000
    138      -8.9945      1.00000
    139      -8.9094      1.00000
    140      -8.8905      1.00000
    141      -8.8270      1.00000
    142      -8.7685      1.00000
    143      -8.7245      1.00000
    144      -8.7190      1.00000
    145      -8.6363      1.00000
    146      -8.5596      1.00000
    147      -8.3686      1.00000
    148      -8.3619      1.00000
    149      -8.3381      1.00000
    150      -8.2698      1.00000
    151      -8.2117      1.00000
    152      -8.2080      1.00000
    153      -8.1174      1.00000
    154      -8.1105      1.00000
    155      -8.0855      1.00000
    156      -8.0480      1.00000
    157      -8.0331      1.00000
    158      -8.0044      1.00000
    159      -7.2398      1.00000
    160      -7.1810      1.00000
    161      -7.1636      1.00000
    162      -7.1002      1.00000
    163      -7.0794      1.00000
    164      -6.9364      1.00000
    165      -6.8597      1.00000
    166      -6.8484      1.00000
    167      -6.8293      1.00000
    168      -6.7308      1.00000
    169      -6.6791      1.00000
    170      -6.6508      1.00000
    171      -6.6144      1.00000
    172      -6.5784      1.00000
    173      -6.4871      1.00000
    174      -6.4749      1.00000
    175      -6.3447      1.00000
    176      -6.2211      1.00000
    177      -6.1845      1.00000
    178      -6.1371      1.00000
    179      -6.0810      1.00000
    180      -6.0542      1.00000
    181      -6.0454      1.00000
    182      -5.9991      1.00000
    183      -5.9963      1.00000
    184      -5.9867      1.00000
    185      -5.9834      1.00000
    186      -5.9348      1.00000
    187      -5.9248      1.00000
    188      -5.9009      1.00000
    189      -5.8867      1.00000
    190      -5.8556      1.00000
    191      -5.8364      1.00000
    192      -5.8149      1.00000
    193      -5.7802      1.00000
    194      -5.7637      1.00000
    195      -5.7538      1.00000
    196      -5.7279      1.00000
    197      -5.6699      1.00000
    198      -5.6450      1.00000
    199      -5.6397      1.00000
    200      -5.6206      1.00000
    201      -5.5804      1.00000
    202      -5.5382      1.00000
    203      -5.5283      1.00000
    204      -5.5190      1.00000
    205      -5.4882      1.00000
    206      -5.4701      1.00000
    207      -5.4588      1.00000
    208      -5.4431      1.00000
    209      -5.4079      1.00000
    210      -5.3613      1.00000
    211      -5.3332      1.00000
    212      -5.3067      1.00000
    213      -5.3040      1.00000
    214      -5.3017      1.00000
    215      -5.2768      1.00000
    216      -5.2505      1.00000
    217      -5.2352      1.00000
    218      -5.2147      1.00000
    219      -5.1731      1.00000
    220      -5.1438      1.00000
    221      -5.1143      1.00000
    222      -5.1131      1.00000
    223      -5.0687      1.00000
    224      -5.0576      1.00000
    225      -5.0517      1.00000
    226      -4.9959      1.00000
    227      -4.9849      1.00000
    228      -4.9708      1.00000
    229      -4.9447      1.00000
    230      -4.9229      1.00000
    231      -4.8761      1.00000
    232      -4.8475      1.00000
    233      -4.8276      1.00000
    234      -4.7920      1.00000
    235      -4.7746      1.00000
    236      -4.7619      1.00000
    237      -4.6727      1.00000
    238      -4.6648      1.00000
    239      -4.6014      1.00000
    240      -4.5395      1.00000
    241      -4.5033      1.00000
    242      -4.4400      1.00000
    243      -4.3817      1.00000
    244      -4.3522      1.00000
    245      -4.3350      1.00000
    246      -4.3022      1.00000
    247      -4.2916      1.00000
    248      -4.2710      1.00000
    249      -4.2361      1.00000
    250      -4.1974      1.00000
    251      -4.1832      1.00000
    252      -4.1190      1.00000
    253      -4.0219      1.00000
    254      -3.9542      1.00000
    255      -3.9105      1.00000
    256      -3.8490      1.00000
    257      -3.8183      1.00000
    258      -3.7395      1.00000
    259      -3.6992      1.00000
    260      -3.6085      1.00000
    261      -3.4979      1.00000
    262      -3.4816      1.00000
    263      -3.4481      1.00000
    264      -3.4258      1.00000
    265      -3.4155      1.00000
    266      -3.3933      1.00000
    267      -3.3897      1.00000
    268      -3.3650      1.00000
    269      -3.3421      1.00000
    270      -3.3279      1.00000
    271      -3.3251      1.00000
    272      -3.3045      1.00000
    273      -3.2691      1.00000
    274      -3.2523      1.00000
    275      -3.2451      1.00000
    276      -3.2294      1.00000
    277      -2.7826      1.00000
    278      -2.7220      1.00000
    279      -2.6668      1.00000
    280      -2.6388      1.00000
    281      -2.6043      1.00000
    282      -2.5396      1.00000
    283      -2.4616      1.00000
    284      -2.4489      1.00000
    285      -2.4336      1.00000
    286      -2.3744      1.00000
    287      -2.3164      1.00000
    288      -1.6923      1.00000
    289      -1.6423      1.00000
    290      -1.6093      1.00000
    291      -1.5572      1.00000
    292      -1.4915      1.00000
    293      -1.4604      1.00000
    294      -1.4124      1.00000
    295      -0.9083      0.00000
    296      -0.4439      0.00000
    297      -0.3684      0.00000
    298      -0.3300      0.00000
    299      -0.2797      0.00000
    300      -0.2484      0.00000
    301      -0.1203      0.00000
    302       0.1573      0.00000
    303       0.2422      0.00000
    304       0.2744      0.00000
    305       0.3137      0.00000
    306       0.3200      0.00000
    307       0.3377      0.00000
    308       0.3776      0.00000
    309       0.3890      0.00000
    310       0.4026      0.00000
    311       0.4257      0.00000
    312       0.4422      0.00000
    313       0.4903      0.00000
    314       0.5349      0.00000
    315       0.6179      0.00000
    316       0.6412      0.00000
    317       0.6532      0.00000
    318       0.6992      0.00000
    319       0.7651      0.00000
    320       0.8028      0.00000
    321       0.8265      0.00000
    322       0.8797      0.00000
    323       0.9166      0.00000
    324       0.9368      0.00000
    325       0.9950      0.00000
    326       1.0038      0.00000
    327       1.5058      0.00000
    328       1.5354      0.00000
    329       1.5528      0.00000
    330       1.6215      0.00000
    331       1.6238      0.00000
    332       1.6616      0.00000
    333       1.7092      0.00000
    334       1.7617      0.00000
    335       1.7975      0.00000
    336       1.8907      0.00000
    337       1.9272      0.00000
    338       2.0860      0.00000
    339       2.2443      0.00000
    340       2.3098      0.00000
    341       2.3461      0.00000
    342       2.4012      0.00000
    343       2.4201      0.00000
    344       2.5023      0.00000
    345       2.5381      0.00000
    346       2.5638      0.00000
    347       2.6606      0.00000
    348       2.6878      0.00000
    349       2.6962      0.00000
    350       2.6997      0.00000
    351       2.7514      0.00000
    352       2.7626      0.00000
    353       2.8296      0.00000
    354       2.8367      0.00000
    355       2.8619      0.00000
    356       2.9046      0.00000
    357       3.1038      0.00000
    358       3.1537      0.00000
    359       3.2920      0.00000
    360       3.3310      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -51.6702      1.00000
      2     -51.6671      1.00000
      3     -51.6068      1.00000
      4     -51.6025      1.00000
      5     -51.5635      1.00000
      6     -51.5242      1.00000
      7     -51.5191      1.00000
      8     -51.4924      1.00000
      9     -51.4874      1.00000
     10     -51.4702      1.00000
     11     -51.4655      1.00000
     12     -51.4290      1.00000
     13     -51.4241      1.00000
     14     -51.4191      1.00000
     15     -51.4103      1.00000
     16     -51.3856      1.00000
     17     -51.3774      1.00000
     18     -50.9450      1.00000
     19     -47.0450      1.00000
     20     -47.0389      1.00000
     21     -46.9824      1.00000
     22     -46.9206      1.00000
     23     -46.9197      1.00000
     24     -46.8985      1.00000
     25     -46.8967      1.00000
     26     -46.8966      1.00000
     27     -46.8946      1.00000
     28     -46.8907      1.00000
     29     -46.8423      1.00000
     30     -46.8231      1.00000
     31     -46.7634      1.00000
     32     -46.7621      1.00000
     33     -46.7452      1.00000
     34     -46.7373      1.00000
     35     -46.7371      1.00000
     36     -46.7104      1.00000
     37     -24.8191      1.00000
     38     -24.8078      1.00000
     39     -24.7722      1.00000
     40     -24.7621      1.00000
     41     -24.7441      1.00000
     42     -24.7315      1.00000
     43     -24.7279      1.00000
     44     -24.7109      1.00000
     45     -24.6413      1.00000
     46     -24.6151      1.00000
     47     -24.6099      1.00000
     48     -24.5650      1.00000
     49     -19.6339      1.00000
     50     -19.6083      1.00000
     51     -19.6061      1.00000
     52     -19.6009      1.00000
     53     -19.5834      1.00000
     54     -19.5059      1.00000
     55     -19.5015      1.00000
     56     -19.4839      1.00000
     57     -19.4682      1.00000
     58     -19.4086      1.00000
     59     -19.3937      1.00000
     60     -19.3406      1.00000
     61     -18.9457      1.00000
     62     -18.9411      1.00000
     63     -18.9210      1.00000
     64     -18.8577      1.00000
     65     -18.8523      1.00000
     66     -18.8440      1.00000
     67     -18.4627      1.00000
     68     -17.0338      1.00000
     69     -17.0271      1.00000
     70     -17.0024      1.00000
     71     -16.9765      1.00000
     72     -16.9690      1.00000
     73     -16.9225      1.00000
     74     -16.6482      1.00000
     75     -16.5761      1.00000
     76     -16.4514      1.00000
     77     -16.4327      1.00000
     78     -16.3994      1.00000
     79     -16.3859      1.00000
     80     -16.3605      1.00000
     81     -16.3267      1.00000
     82     -16.3195      1.00000
     83     -16.2855      1.00000
     84     -16.2701      1.00000
     85     -16.2593      1.00000
     86     -15.9714      1.00000
     87     -15.9625      1.00000
     88     -15.9414      1.00000
     89     -15.8723      1.00000
     90     -15.8655      1.00000
     91     -15.8508      1.00000
     92     -14.5687      1.00000
     93     -14.5641      1.00000
     94     -14.5358      1.00000
     95     -14.5023      1.00000
     96     -14.4910      1.00000
     97     -14.4492      1.00000
     98     -13.0735      1.00000
     99     -13.0659      1.00000
    100     -13.0479      1.00000
    101     -13.0403      1.00000
    102     -13.0078      1.00000
    103     -13.0010      1.00000
    104     -12.9324      1.00000
    105     -12.1431      1.00000
    106     -12.1304      1.00000
    107     -12.1161      1.00000
    108     -12.0363      1.00000
    109     -12.0299      1.00000
    110     -12.0171      1.00000
    111     -11.3478      1.00000
    112     -11.3202      1.00000
    113     -11.3087      1.00000
    114     -11.3039      1.00000
    115     -11.2875      1.00000
    116     -11.2847      1.00000
    117     -11.2688      1.00000
    118     -11.2560      1.00000
    119     -11.2320      1.00000
    120     -11.2249      1.00000
    121     -11.1858      1.00000
    122     -11.1635      1.00000
    123     -10.3327      1.00000
    124     -10.3063      1.00000
    125     -10.2545      1.00000
    126     -10.2416      1.00000
    127     -10.1557      1.00000
    128     -10.0830      1.00000
    129      -9.2369      1.00000
    130      -9.2175      1.00000
    131      -9.2018      1.00000
    132      -9.1797      1.00000
    133      -9.1645      1.00000
    134      -9.1262      1.00000
    135      -9.0841      1.00000
    136      -9.0514      1.00000
    137      -9.0362      1.00000
    138      -8.9966      1.00000
    139      -8.9086      1.00000
    140      -8.8899      1.00000
    141      -8.8264      1.00000
    142      -8.7680      1.00000
    143      -8.7256      1.00000
    144      -8.7203      1.00000
    145      -8.6349      1.00000
    146      -8.5600      1.00000
    147      -8.3681      1.00000
    148      -8.3624      1.00000
    149      -8.3380      1.00000
    150      -8.2698      1.00000
    151      -8.2115      1.00000
    152      -8.2080      1.00000
    153      -8.1170      1.00000
    154      -8.1110      1.00000
    155      -8.0854      1.00000
    156      -8.0480      1.00000
    157      -8.0331      1.00000
    158      -8.0045      1.00000
    159      -7.2370      1.00000
    160      -7.1815      1.00000
    161      -7.1640      1.00000
    162      -7.1019      1.00000
    163      -7.0770      1.00000
    164      -6.9372      1.00000
    165      -6.8640      1.00000
    166      -6.8477      1.00000
    167      -6.8274      1.00000
    168      -6.7326      1.00000
    169      -6.6745      1.00000
    170      -6.6528      1.00000
    171      -6.6164      1.00000
    172      -6.5803      1.00000
    173      -6.4853      1.00000
    174      -6.4735      1.00000
    175      -6.3441      1.00000
    176      -6.2262      1.00000
    177      -6.1844      1.00000
    178      -6.1340      1.00000
    179      -6.0822      1.00000
    180      -6.0607      1.00000
    181      -6.0319      1.00000
    182      -6.0082      1.00000
    183      -5.9985      1.00000
    184      -5.9869      1.00000
    185      -5.9778      1.00000
    186      -5.9403      1.00000
    187      -5.9278      1.00000
    188      -5.9007      1.00000
    189      -5.8811      1.00000
    190      -5.8369      1.00000
    191      -5.8275      1.00000
    192      -5.8183      1.00000
    193      -5.7815      1.00000
    194      -5.7695      1.00000
    195      -5.7535      1.00000
    196      -5.7375      1.00000
    197      -5.6837      1.00000
    198      -5.6505      1.00000
    199      -5.6351      1.00000
    200      -5.6128      1.00000
    201      -5.5790      1.00000
    202      -5.5388      1.00000
    203      -5.5291      1.00000
    204      -5.5155      1.00000
    205      -5.4763      1.00000
    206      -5.4695      1.00000
    207      -5.4675      1.00000
    208      -5.4513      1.00000
    209      -5.3917      1.00000
    210      -5.3721      1.00000
    211      -5.3481      1.00000
    212      -5.3075      1.00000
    213      -5.3050      1.00000
    214      -5.3022      1.00000
    215      -5.2563      1.00000
    216      -5.2485      1.00000
    217      -5.2368      1.00000
    218      -5.2113      1.00000
    219      -5.1893      1.00000
    220      -5.1432      1.00000
    221      -5.1183      1.00000
    222      -5.1018      1.00000
    223      -5.0674      1.00000
    224      -5.0630      1.00000
    225      -5.0514      1.00000
    226      -4.9924      1.00000
    227      -4.9848      1.00000
    228      -4.9713      1.00000
    229      -4.9458      1.00000
    230      -4.9195      1.00000
    231      -4.8773      1.00000
    232      -4.8479      1.00000
    233      -4.8243      1.00000
    234      -4.7925      1.00000
    235      -4.7776      1.00000
    236      -4.7612      1.00000
    237      -4.6727      1.00000
    238      -4.6665      1.00000
    239      -4.5994      1.00000
    240      -4.5403      1.00000
    241      -4.5024      1.00000
    242      -4.4385      1.00000
    243      -4.3826      1.00000
    244      -4.3522      1.00000
    245      -4.3350      1.00000
    246      -4.3025      1.00000
    247      -4.2919      1.00000
    248      -4.2701      1.00000
    249      -4.2360      1.00000
    250      -4.2101      1.00000
    251      -4.1758      1.00000
    252      -4.1166      1.00000
    253      -4.0220      1.00000
    254      -3.9540      1.00000
    255      -3.9092      1.00000
    256      -3.8457      1.00000
    257      -3.8170      1.00000
    258      -3.7437      1.00000
    259      -3.7010      1.00000
    260      -3.6084      1.00000
    261      -3.4976      1.00000
    262      -3.4811      1.00000
    263      -3.4483      1.00000
    264      -3.4277      1.00000
    265      -3.4121      1.00000
    266      -3.3933      1.00000
    267      -3.3918      1.00000
    268      -3.3629      1.00000
    269      -3.3468      1.00000
    270      -3.3271      1.00000
    271      -3.3244      1.00000
    272      -3.2996      1.00000
    273      -3.2705      1.00000
    274      -3.2563      1.00000
    275      -3.2428      1.00000
    276      -3.2291      1.00000
    277      -2.7841      1.00000
    278      -2.7172      1.00000
    279      -2.6674      1.00000
    280      -2.6428      1.00000
    281      -2.6047      1.00000
    282      -2.5371      1.00000
    283      -2.4628      1.00000
    284      -2.4483      1.00000
    285      -2.4345      1.00000
    286      -2.3742      1.00000
    287      -2.3162      1.00000
    288      -1.6921      1.00000
    289      -1.6407      1.00000
    290      -1.6121      1.00000
    291      -1.5560      1.00000
    292      -1.4916      1.00000
    293      -1.4604      1.00000
    294      -1.4125      1.00000
    295      -0.9083      0.00000
    296      -0.4433      0.00000
    297      -0.3695      0.00000
    298      -0.3301      0.00000
    299      -0.2776      0.00000
    300      -0.2500      0.00000
    301      -0.1206      0.00000
    302       0.1566      0.00000
    303       0.2458      0.00000
    304       0.2692      0.00000
    305       0.3134      0.00000
    306       0.3212      0.00000
    307       0.3387      0.00000
    308       0.3784      0.00000
    309       0.3895      0.00000
    310       0.4037      0.00000
    311       0.4275      0.00000
    312       0.4397      0.00000
    313       0.4901      0.00000
    314       0.5349      0.00000
    315       0.6178      0.00000
    316       0.6423      0.00000
    317       0.6525      0.00000
    318       0.6985      0.00000
    319       0.7657      0.00000
    320       0.7983      0.00000
    321       0.8320      0.00000
    322       0.8780      0.00000
    323       0.9169      0.00000
    324       0.9362      0.00000
    325       0.9945      0.00000
    326       1.0044      0.00000
    327       1.5071      0.00000
    328       1.5340      0.00000
    329       1.5504      0.00000
    330       1.6220      0.00000
    331       1.6254      0.00000
    332       1.6621      0.00000
    333       1.7088      0.00000
    334       1.7623      0.00000
    335       1.7980      0.00000
    336       1.8908      0.00000
    337       1.9274      0.00000
    338       2.0904      0.00000
    339       2.2450      0.00000
    340       2.3091      0.00000
    341       2.3486      0.00000
    342       2.4008      0.00000
    343       2.4300      0.00000
    344       2.5031      0.00000
    345       2.5364      0.00000
    346       2.5612      0.00000
    347       2.6605      0.00000
    348       2.6892      0.00000
    349       2.6973      0.00000
    350       2.7098      0.00000
    351       2.7549      0.00000
    352       2.7645      0.00000
    353       2.8314      0.00000
    354       2.8542      0.00000
    355       2.8592      0.00000
    356       2.9693      0.00000
    357       3.0581      0.00000
    358       3.1588      0.00000
    359       3.3323      0.00000
    360       3.5726      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6702      1.00000
      2     -51.6671      1.00000
      3     -51.6068      1.00000
      4     -51.6025      1.00000
      5     -51.5635      1.00000
      6     -51.5242      1.00000
      7     -51.5191      1.00000
      8     -51.4924      1.00000
      9     -51.4874      1.00000
     10     -51.4702      1.00000
     11     -51.4655      1.00000
     12     -51.4290      1.00000
     13     -51.4241      1.00000
     14     -51.4191      1.00000
     15     -51.4103      1.00000
     16     -51.3856      1.00000
     17     -51.3774      1.00000
     18     -50.9450      1.00000
     19     -47.0450      1.00000
     20     -47.0389      1.00000
     21     -46.9824      1.00000
     22     -46.9206      1.00000
     23     -46.9197      1.00000
     24     -46.8985      1.00000
     25     -46.8967      1.00000
     26     -46.8966      1.00000
     27     -46.8946      1.00000
     28     -46.8907      1.00000
     29     -46.8423      1.00000
     30     -46.8231      1.00000
     31     -46.7634      1.00000
     32     -46.7621      1.00000
     33     -46.7452      1.00000
     34     -46.7373      1.00000
     35     -46.7371      1.00000
     36     -46.7104      1.00000
     37     -24.8192      1.00000
     38     -24.8079      1.00000
     39     -24.7722      1.00000
     40     -24.7587      1.00000
     41     -24.7493      1.00000
     42     -24.7303      1.00000
     43     -24.7250      1.00000
     44     -24.7129      1.00000
     45     -24.6413      1.00000
     46     -24.6150      1.00000
     47     -24.6098      1.00000
     48     -24.5650      1.00000
     49     -19.6349      1.00000
     50     -19.6107      1.00000
     51     -19.6039      1.00000
     52     -19.5959      1.00000
     53     -19.5862      1.00000
     54     -19.5095      1.00000
     55     -19.4947      1.00000
     56     -19.4897      1.00000
     57     -19.4671      1.00000
     58     -19.4107      1.00000
     59     -19.3903      1.00000
     60     -19.3418      1.00000
     61     -18.9461      1.00000
     62     -18.9412      1.00000
     63     -18.9213      1.00000
     64     -18.8573      1.00000
     65     -18.8521      1.00000
     66     -18.8433      1.00000
     67     -18.4627      1.00000
     68     -17.0357      1.00000
     69     -17.0330      1.00000
     70     -17.0070      1.00000
     71     -16.9745      1.00000
     72     -16.9708      1.00000
     73     -16.9104      1.00000
     74     -16.6472      1.00000
     75     -16.5766      1.00000
     76     -16.4486      1.00000
     77     -16.4300      1.00000
     78     -16.4004      1.00000
     79     -16.3808      1.00000
     80     -16.3657      1.00000
     81     -16.3353      1.00000
     82     -16.3265      1.00000
     83     -16.2722      1.00000
     84     -16.2679      1.00000
     85     -16.2618      1.00000
     86     -15.9774      1.00000
     87     -15.9610      1.00000
     88     -15.9398      1.00000
     89     -15.8761      1.00000
     90     -15.8670      1.00000
     91     -15.8441      1.00000
     92     -14.5716      1.00000
     93     -14.5665      1.00000
     94     -14.5397      1.00000
     95     -14.4972      1.00000
     96     -14.4909      1.00000
     97     -14.4472      1.00000
     98     -13.0773      1.00000
     99     -13.0666      1.00000
    100     -13.0476      1.00000
    101     -13.0411      1.00000
    102     -13.0017      1.00000
    103     -12.9949      1.00000
    104     -12.9355      1.00000
    105     -12.1521      1.00000
    106     -12.1205      1.00000
    107     -12.1140      1.00000
    108     -12.0414      1.00000
    109     -12.0252      1.00000
    110     -12.0145      1.00000
    111     -11.3903      1.00000
    112     -11.3308      1.00000
    113     -11.3172      1.00000
    114     -11.2905      1.00000
    115     -11.2868      1.00000
    116     -11.2729      1.00000
    117     -11.2704      1.00000
    118     -11.2451      1.00000
    119     -11.2364      1.00000
    120     -11.2024      1.00000
    121     -11.1828      1.00000
    122     -11.1684      1.00000
    123     -10.3459      1.00000
    124     -10.3150      1.00000
    125     -10.2873      1.00000
    126     -10.2157      1.00000
    127     -10.1283      1.00000
    128     -10.0661      1.00000
    129      -9.2385      1.00000
    130      -9.2315      1.00000
    131      -9.2110      1.00000
    132      -9.1605      1.00000
    133      -9.1362      1.00000
    134      -9.1315      1.00000
    135      -9.0778      1.00000
    136      -9.0566      1.00000
    137      -9.0048      1.00000
    138      -8.9954      1.00000
    139      -8.9424      1.00000
    140      -8.9125      1.00000
    141      -8.8835      1.00000
    142      -8.8439      1.00000
    143      -8.7024      1.00000
    144      -8.6314      1.00000
    145      -8.6290      1.00000
    146      -8.5515      1.00000
    147      -8.3703      1.00000
    148      -8.3605      1.00000
    149      -8.3380      1.00000
    150      -8.2699      1.00000
    151      -8.2110      1.00000
    152      -8.2087      1.00000
    153      -8.1242      1.00000
    154      -8.1141      1.00000
    155      -8.0824      1.00000
    156      -8.0406      1.00000
    157      -8.0318      1.00000
    158      -8.0034      1.00000
    159      -7.2316      1.00000
    160      -7.2183      1.00000
    161      -7.1926      1.00000
    162      -7.0286      1.00000
    163      -6.9880      1.00000
    164      -6.9442      1.00000
    165      -6.8812      1.00000
    166      -6.8791      1.00000
    167      -6.8074      1.00000
    168      -6.7682      1.00000
    169      -6.7401      1.00000
    170      -6.6489      1.00000
    171      -6.6136      1.00000
    172      -6.5976      1.00000
    173      -6.5093      1.00000
    174      -6.4617      1.00000
    175      -6.3290      1.00000
    176      -6.1901      1.00000
    177      -6.1713      1.00000
    178      -6.1347      1.00000
    179      -6.1089      1.00000
    180      -6.0568      1.00000
    181      -6.0404      1.00000
    182      -6.0202      1.00000
    183      -5.9851      1.00000
    184      -5.9813      1.00000
    185      -5.9657      1.00000
    186      -5.9059      1.00000
    187      -5.9009      1.00000
    188      -5.8992      1.00000
    189      -5.8890      1.00000
    190      -5.8538      1.00000
    191      -5.8335      1.00000
    192      -5.8273      1.00000
    193      -5.8093      1.00000
    194      -5.7779      1.00000
    195      -5.7590      1.00000
    196      -5.7282      1.00000
    197      -5.7136      1.00000
    198      -5.6417      1.00000
    199      -5.6190      1.00000
    200      -5.5857      1.00000
    201      -5.5783      1.00000
    202      -5.5404      1.00000
    203      -5.5249      1.00000
    204      -5.5125      1.00000
    205      -5.5015      1.00000
    206      -5.4962      1.00000
    207      -5.4537      1.00000
    208      -5.4350      1.00000
    209      -5.3972      1.00000
    210      -5.3849      1.00000
    211      -5.3308      1.00000
    212      -5.3128      1.00000
    213      -5.3043      1.00000
    214      -5.2844      1.00000
    215      -5.2660      1.00000
    216      -5.2635      1.00000
    217      -5.2410      1.00000
    218      -5.1938      1.00000
    219      -5.1614      1.00000
    220      -5.1379      1.00000
    221      -5.1290      1.00000
    222      -5.1157      1.00000
    223      -5.0540      1.00000
    224      -5.0486      1.00000
    225      -5.0292      1.00000
    226      -5.0049      1.00000
    227      -4.9954      1.00000
    228      -4.9817      1.00000
    229      -4.9774      1.00000
    230      -4.9289      1.00000
    231      -4.8897      1.00000
    232      -4.8580      1.00000
    233      -4.8095      1.00000
    234      -4.7781      1.00000
    235      -4.7755      1.00000
    236      -4.7358      1.00000
    237      -4.6697      1.00000
    238      -4.6618      1.00000
    239      -4.5844      1.00000
    240      -4.5421      1.00000
    241      -4.4827      1.00000
    242      -4.4167      1.00000
    243      -4.4080      1.00000
    244      -4.3587      1.00000
    245      -4.3344      1.00000
    246      -4.3018      1.00000
    247      -4.2725      1.00000
    248      -4.2696      1.00000
    249      -4.2460      1.00000
    250      -4.2369      1.00000
    251      -4.1711      1.00000
    252      -4.1566      1.00000
    253      -3.9963      1.00000
    254      -3.9584      1.00000
    255      -3.9484      1.00000
    256      -3.8891      1.00000
    257      -3.8370      1.00000
    258      -3.7270      1.00000
    259      -3.6620      1.00000
    260      -3.6184      1.00000
    261      -3.5147      1.00000
    262      -3.4592      1.00000
    263      -3.4566      1.00000
    264      -3.4142      1.00000
    265      -3.4043      1.00000
    266      -3.3913      1.00000
    267      -3.3626      1.00000
    268      -3.3577      1.00000
    269      -3.3443      1.00000
    270      -3.3365      1.00000
    271      -3.3237      1.00000
    272      -3.2964      1.00000
    273      -3.2702      1.00000
    274      -3.2610      1.00000
    275      -3.2378      1.00000
    276      -3.2345      1.00000
    277      -2.7659      1.00000
    278      -2.7083      1.00000
    279      -2.7037      1.00000
    280      -2.6127      1.00000
    281      -2.6072      1.00000
    282      -2.5648      1.00000
    283      -2.4662      1.00000
    284      -2.4369      1.00000
    285      -2.4312      1.00000
    286      -2.3823      1.00000
    287      -2.3104      1.00000
    288      -1.6970      1.00000
    289      -1.6330      1.00000
    290      -1.6229      1.00000
    291      -1.5469      1.00000
    292      -1.4884      1.00000
    293      -1.4602      1.00000
    294      -1.4174      1.00000
    295      -0.9066      0.00000
    296      -0.4276      0.00000
    297      -0.3818      0.00000
    298      -0.3620      0.00000
    299      -0.3143      0.00000
    300      -0.2041      0.00000
    301      -0.0409      0.00000
    302       0.1615      0.00000
    303       0.1694      0.00000
    304       0.2575      0.00000
    305       0.2863      0.00000
    306       0.3024      0.00000
    307       0.3580      0.00000
    308       0.3809      0.00000
    309       0.3954      0.00000
    310       0.4072      0.00000
    311       0.4227      0.00000
    312       0.4394      0.00000
    313       0.4426      0.00000
    314       0.5341      0.00000
    315       0.6376      0.00000
    316       0.6493      0.00000
    317       0.7016      0.00000
    318       0.7063      0.00000
    319       0.7666      0.00000
    320       0.7966      0.00000
    321       0.8512      0.00000
    322       0.8663      0.00000
    323       0.9280      0.00000
    324       0.9329      0.00000
    325       0.9854      0.00000
    326       1.0108      0.00000
    327       1.5111      0.00000
    328       1.5339      0.00000
    329       1.5555      0.00000
    330       1.6193      0.00000
    331       1.6211      0.00000
    332       1.6644      0.00000
    333       1.6872      0.00000
    334       1.7475      0.00000
    335       1.8460      0.00000
    336       1.8542      0.00000
    337       1.9265      0.00000
    338       2.0976      0.00000
    339       2.2621      0.00000
    340       2.3106      0.00000
    341       2.3716      0.00000
    342       2.3765      0.00000
    343       2.3924      0.00000
    344       2.4941      0.00000
    345       2.5491      0.00000
    346       2.5697      0.00000
    347       2.6657      0.00000
    348       2.6847      0.00000
    349       2.6911      0.00000
    350       2.7404      0.00000
    351       2.7428      0.00000
    352       2.7745      0.00000
    353       2.7791      0.00000
    354       2.8425      0.00000
    355       2.9586      0.00000
    356       3.0520      0.00000
    357       3.1391      0.00000
    358       3.1616      0.00000
    359       3.2442      0.00000
    360       3.2941      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
-47.260  -0.111   0.001  10.093   0.049  -0.000  -0.001  -0.067
 -0.111 -47.375  -0.014   0.049  10.143   0.007   0.003   0.047
  0.001  -0.014 -47.433  -0.000   0.007  10.169   0.007   0.003
 10.093   0.049  -0.000   4.552  -0.015  -0.001   0.000   0.021
  0.049  10.143   0.007  -0.015   4.536  -0.003  -0.001  -0.020
 -0.000   0.007  10.169  -0.001  -0.003   4.527  -0.010  -0.001
 -0.001   0.003   0.007   0.000  -0.001  -0.010  -7.096   0.016
 -0.067   0.047   0.003   0.021  -0.020  -0.001   0.016  -7.185
 -0.016  -0.004  -0.001   0.009   0.006   0.000   0.054  -0.078
  0.003  -0.003  -0.004  -0.001   0.001   0.006  -0.226   0.069
 -0.068   0.031   0.000   0.025  -0.008   0.000  -0.055  -0.129
 -0.001   0.003   0.006   0.000  -0.001  -0.009  -7.522   0.016
 -0.065   0.046   0.003   0.021  -0.019  -0.001   0.016  -7.610
 -0.016  -0.004  -0.001   0.008   0.006   0.000   0.054  -0.077
  0.003  -0.003  -0.004  -0.001   0.001   0.005  -0.223   0.068
 -0.067   0.031   0.000   0.024  -0.008   0.000  -0.054  -0.128
 -0.013   0.008   0.000   0.010  -0.005  -0.000   0.000   0.026
 -0.027   0.016   0.001   0.020  -0.012  -0.000   0.000   0.051
 pseudopotential strength for first ion, spin component:           2
-48.825  -0.168  -0.007  10.819   0.075   0.004  -0.003  -0.065
 -0.168 -49.020   0.002   0.075  10.906  -0.000   0.002   0.064
 -0.007   0.002 -49.106   0.004  -0.000  10.945   0.035   0.002
 10.819   0.075   0.004   4.314  -0.021  -0.002   0.001   0.024
  0.075  10.906  -0.000  -0.021   4.289  -0.001  -0.001  -0.031
  0.004  -0.000  10.945  -0.002  -0.001   4.278  -0.026  -0.001
 -0.003   0.002   0.035   0.001  -0.001  -0.026  -8.619  -0.011
 -0.065   0.064   0.002   0.024  -0.031  -0.001  -0.011  -8.535
 -0.030  -0.024  -0.000   0.017   0.017  -0.000  -0.029  -0.048
  0.002  -0.003  -0.020  -0.001   0.001   0.015  -0.018  -0.040
 -0.081   0.022  -0.000   0.035  -0.005   0.000   0.031   0.187
 -0.003   0.002   0.034   0.001  -0.001  -0.025  -9.023  -0.011
 -0.064   0.063   0.002   0.023  -0.031  -0.001  -0.011  -8.940
 -0.029  -0.023  -0.000   0.016   0.016  -0.000  -0.029  -0.047
  0.002  -0.003  -0.020  -0.001   0.001   0.014  -0.017  -0.040
 -0.079   0.022  -0.000   0.034  -0.005   0.000   0.031   0.185
 -0.024   0.014   0.001   0.014  -0.008  -0.000   0.002   0.040
 -0.050   0.029   0.002   0.028  -0.016  -0.001   0.005   0.079
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.000  -0.000  -0.043  -0.003  -0.001  -0.002  -0.042  -0.001   0.003  -0.033   0.002   0.042   0.001  -0.003   0.032
 -0.000   1.988  -0.000  -0.003  -0.046  -0.002   0.003   0.015   0.013  -0.002   0.025  -0.003  -0.014  -0.013   0.002  -0.025
 -0.000  -0.000   1.988  -0.001  -0.002  -0.049  -0.015   0.003  -0.001   0.008   0.002   0.017  -0.003   0.001  -0.009  -0.002
 -0.043  -0.003  -0.001   0.243  -0.030   0.001  -0.038  -0.335  -0.126   0.014  -0.322   0.042   0.481   0.150  -0.023   0.459
 -0.003  -0.046  -0.002  -0.030   0.206   0.009   0.020   0.250  -0.025  -0.007   0.126  -0.023  -0.334   0.015   0.013  -0.202
 -0.001  -0.002  -0.049   0.001   0.009   0.193   0.110   0.008   0.003  -0.070   0.016  -0.109  -0.014  -0.002   0.070  -0.020
 -0.002   0.003  -0.015  -0.038   0.020   0.110   4.965   0.180   0.404  -1.498  -0.046  -3.748  -0.140  -0.138   0.529  -0.278
 -0.042   0.015   0.003  -0.335   0.250   0.008   0.180   5.495  -0.601   0.427   0.634  -0.135  -5.358   0.265  -0.115  -1.969
 -0.001   0.013  -0.001  -0.126  -0.025   0.003   0.404  -0.601   4.976   0.201   0.871  -0.137   0.264  -3.379   0.218  -1.022
  0.003  -0.002   0.008   0.014  -0.007  -0.070  -1.498   0.427   0.201   3.229  -0.184   0.530  -0.118   0.219  -3.107  -0.228
 -0.033   0.025   0.002  -0.322   0.126   0.016  -0.046   0.634   0.871  -0.184   5.078  -0.276  -1.970  -1.022  -0.226  -4.674
  0.002  -0.003   0.017   0.042  -0.023  -0.109  -3.748  -0.135  -0.137   0.530  -0.276   3.777   0.109  -0.058   0.111   0.525
  0.042  -0.014  -0.003   0.481  -0.334  -0.014  -0.140  -5.358   0.264  -0.118  -1.970   0.109   6.276  -0.051  -0.130   3.097
  0.001  -0.013   0.001   0.150   0.015  -0.002  -0.138   0.265  -3.379   0.219  -1.022  -0.058  -0.051   3.076  -0.542   1.230
 -0.003   0.002  -0.009  -0.023   0.013   0.070   0.529  -0.115   0.218  -3.107  -0.226   0.111  -0.130  -0.542   3.849   0.540
  0.032  -0.025  -0.002   0.459  -0.202  -0.020  -0.278  -1.969  -1.022  -0.228  -4.674   0.525   3.097   1.230   0.540   5.331
 -0.014   0.008   0.000  -0.240   0.138   0.007  -0.022   0.804   0.180  -0.247   0.708   0.014  -1.105  -0.238   0.260  -0.958
  0.009  -0.005  -0.000   0.040  -0.023  -0.001  -0.003  -0.220  -0.043   0.033  -0.192  -0.002   0.282   0.056  -0.046   0.242
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.000  -0.000   0.007  -0.000  -0.000  -0.001  -0.005  -0.006  -0.000  -0.009   0.001   0.004   0.006   0.000   0.009
 -0.000   0.002   0.000  -0.000   0.007  -0.000  -0.000   0.009  -0.006  -0.000  -0.000   0.000  -0.009   0.007   0.000   0.001
 -0.000   0.000   0.002  -0.000  -0.000   0.006   0.010  -0.000   0.000  -0.006  -0.000  -0.011   0.000  -0.000   0.006   0.000
  0.007  -0.000  -0.000  -0.001  -0.006  -0.000   0.003  -0.095   0.029   0.004  -0.041  -0.001   0.082  -0.011  -0.004   0.052
 -0.000   0.007  -0.000  -0.006  -0.008  -0.000  -0.001  -0.006   0.071  -0.002   0.073   0.001  -0.015  -0.040   0.002  -0.056
 -0.000  -0.000   0.006  -0.000  -0.000  -0.012  -0.097   0.010  -0.005   0.056   0.003   0.052  -0.007   0.003  -0.030  -0.003
 -0.001  -0.000   0.010   0.003  -0.001  -0.097  -3.969  -0.039  -0.531   2.314   0.542   2.293  -0.000   0.330  -1.561  -0.333
 -0.005   0.009  -0.000  -0.095  -0.006   0.010  -0.039  -1.594   1.246  -0.589   2.276   0.003   0.592  -0.925   0.353  -1.493
 -0.006  -0.006   0.000   0.029   0.071  -0.005  -0.531   1.246  -4.224  -0.607  -0.420   0.332  -0.923   2.337   0.339   0.392
 -0.000  -0.000  -0.006   0.004  -0.002   0.056   2.314  -0.589  -0.607  -1.307   0.579  -1.559   0.350   0.337   0.485  -0.316
 -0.009  -0.000  -0.000  -0.041   0.073   0.003   0.542   2.276  -0.420   0.579  -1.826  -0.337  -1.494   0.392  -0.323   0.695
  0.001   0.000  -0.011  -0.001   0.001   0.052   2.293   0.003   0.332  -1.559  -0.337  -1.223   0.011  -0.217   1.034   0.219
  0.004  -0.009   0.000   0.082  -0.015  -0.007  -0.000   0.592  -0.923   0.350  -1.494   0.011  -0.003   0.640  -0.228   1.048
  0.006   0.007  -0.000  -0.011  -0.040   0.003   0.330  -0.925   2.337   0.337   0.392  -0.217   0.640  -1.225  -0.209  -0.266
  0.000   0.000   0.006  -0.004   0.002  -0.030  -1.561   0.353   0.339   0.485  -0.323   1.034  -0.228  -0.209  -0.022   0.198
  0.009   0.001   0.000   0.052  -0.056  -0.003  -0.333  -1.493   0.392  -0.316   0.695   0.219   1.048  -0.266   0.198  -0.076
 -0.004   0.002   0.000  -0.010   0.006  -0.000  -0.005   0.100   0.015   0.003   0.073   0.005  -0.060  -0.006  -0.008  -0.045
  0.001  -0.001  -0.000  -0.001   0.000   0.000   0.004  -0.000  -0.002   0.008   0.002  -0.005  -0.019  -0.004  -0.002  -0.019


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.324   6.373   5.060  11.757
  2        0.225   6.205   4.918  11.348
  3        0.229   6.210   4.914  11.354
  4        0.222   6.199   4.916  11.337
  5        0.229   6.210   4.914  11.353
  6        0.221   6.198   4.916  11.334
  7        0.221   6.198   4.915  11.334
  8        0.218   6.194   4.918  11.329
  9        0.221   6.199   4.916  11.335
 10        0.223   6.200   4.915  11.338
 11        0.222   6.200   4.915  11.337
 12        0.223   6.201   4.916  11.339
 13        0.631   0.049   0.000   0.680
 14        0.634   0.048   0.000   0.682
 15        0.634   0.048   0.000   0.682
 16        0.634   0.048   0.000   0.682
 17        0.634   0.048   0.000   0.682
 18        0.631   0.049   0.000   0.680
 19        0.634   0.048   0.000   0.682
 20        0.633   0.048   0.000   0.682
 21        0.634   0.048   0.000   0.682
 22        0.634   0.048   0.000   0.682
 23        0.633   0.048   0.000   0.682
 24        0.634   0.048   0.000   0.682
 25        0.629   0.047   0.000   0.676
 26        0.641   0.043   0.000   0.684
 27        0.641   0.043   0.000   0.684
 28        0.641   0.043   0.000   0.684
 29        0.863   1.772   0.000   2.635
 30        0.867   1.780   0.000   2.648
 31        0.868   1.782   0.000   2.650
 32        0.867   1.779   0.000   2.646
 33        0.867   1.781   0.000   2.648
 34        0.865   1.774   0.000   2.639
 35        0.867   1.781   0.000   2.648
 36        0.863   1.772   0.000   2.635
 37        0.867   1.781   0.000   2.648
 38        0.867   1.780   0.000   2.647
 39        0.867   1.780   0.000   2.647
 40        0.866   1.774   0.000   2.640
 41        0.861   1.777   0.000   2.638
 42        0.861   1.785   0.000   2.647
 43        0.861   1.784   0.000   2.645
 44        0.861   1.785   0.000   2.646
 45        0.861   1.786   0.000   2.648
 46        0.861   1.777   0.000   2.638
 47        0.867   1.780   0.000   2.647
 48        0.868   1.781   0.000   2.649
 49        0.867   1.780   0.000   2.647
 50        0.867   1.780   0.000   2.647
 51        0.867   1.781   0.000   2.648
 52        0.867   1.780   0.000   2.647
 53        0.868   1.780   0.000   2.648
 54        0.867   1.780   0.000   2.647
 55        0.867   1.780   0.000   2.647
 56        0.867   1.780   0.000   2.647
 57        0.868   1.782   0.000   2.650
 58        0.867   1.780   0.000   2.647
 59        0.862   1.784   0.000   2.646
 60        0.863   1.789   0.000   2.651
 61        0.862   1.785   0.000   2.647
 62        0.862   1.785   0.000   2.647
 63        0.862   1.788   0.000   2.650
 64        0.862   1.784   0.000   2.646
 65        0.841   1.806   0.000   2.647
 66        1.244   2.606   0.000   3.849
 67        1.251   2.609   0.000   3.860
 68        1.248   2.614   0.000   3.862
 69        1.250   2.606   0.000   3.856
 70        1.249   2.608   0.000   3.857
 71        1.250   2.602   0.000   3.852
 72        1.244   2.606   0.000   3.851
 73        1.251   2.610   0.000   3.861
 74        1.248   2.613   0.000   3.860
 75        1.251   2.605   0.000   3.856
 76        1.249   2.607   0.000   3.857
 77        1.250   2.604   0.000   3.854
 78        1.260   2.575   0.000   3.835
 79        1.261   2.563   0.000   3.824
 80        1.261   2.543   0.000   3.804
 81        1.260   2.565   0.000   3.825
 82        1.260   2.574   0.000   3.835
 83        1.261   2.563   0.000   3.824
 84        1.251   2.605   0.000   3.856
 85        1.252   2.601   0.000   3.853
 86        1.251   2.605   0.000   3.855
 87        1.250   2.607   0.000   3.858
 88        1.250   2.609   0.000   3.860
 89        1.251   2.607   0.000   3.858
 90        1.251   2.606   0.000   3.856
 91        1.252   2.601   0.000   3.853
 92        1.250   2.606   0.000   3.857
 93        1.250   2.608   0.000   3.858
 94        1.251   2.609   0.000   3.860
 95        1.250   2.607   0.000   3.858
 96        1.260   2.565   0.000   3.825
 97        1.260   2.565   0.000   3.825
 98        1.260   2.566   0.000   3.826
 99        1.261   2.565   0.000   3.826
100        1.260   2.565   0.000   3.825
101        1.260   2.564   0.000   3.824
102        1.601   3.527   0.000   5.128
103        1.597   3.542   0.000   5.139
104        1.601   3.526   0.000   5.127
105        1.597   3.542   0.000   5.139
106        1.597   3.541   0.000   5.138
107        1.597   3.541   0.000   5.138
108        1.597   3.541   0.000   5.138
109        1.597   3.542   0.000   5.138
110        1.597   3.541   0.000   5.138
111        1.597   3.541   0.000   5.138
112        1.597   3.541   0.000   5.138
113        1.597   3.541   0.000   5.138
114        1.599   3.295   0.000   4.894
------------------------------------------------
tot      110.802 280.353  59.133 450.289
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008  -0.011  -2.154  -2.173
  2       -0.029  -0.038  -4.261  -4.327
  3        0.030   0.039   4.240   4.309
  4        0.029   0.037   4.271   4.336
  5        0.030   0.039   4.245   4.315
  6        0.029   0.036   4.274   4.339
  7        0.028   0.037   4.275   4.340
  8        0.028   0.036   4.286   4.349
  9       -0.028  -0.037  -4.269  -4.334
 10       -0.028  -0.037  -4.270  -4.336
 11       -0.028  -0.037  -4.266  -4.332
 12       -0.029  -0.038  -4.269  -4.335
 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  -0.001   0.000  -0.001
 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        0.001   0.002   0.000   0.003
 30       -0.001  -0.003   0.000  -0.004
 31        0.001   0.003   0.000   0.005
 32        0.001   0.002   0.000   0.002
 33        0.001   0.002   0.000   0.003
 34        0.001   0.003   0.000   0.003
 35       -0.001  -0.003   0.000  -0.004
 36        0.001   0.002   0.000   0.003
 37        0.001   0.004   0.000   0.005
 38        0.001   0.002   0.000   0.002
 39        0.001   0.002   0.000   0.003
 40        0.001   0.003   0.000   0.003
 41       -0.000  -0.002   0.000  -0.002
 42        0.000   0.001   0.000   0.001
 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  -0.002   0.000  -0.002
 47        0.001   0.002   0.000   0.003
 48        0.001   0.002   0.000   0.002
 49       -0.000  -0.001   0.000  -0.001
 50       -0.000  -0.002   0.000  -0.002
 51       -0.000  -0.002   0.000  -0.002
 52       -0.001  -0.003   0.000  -0.003
 53        0.001   0.002   0.000   0.002
 54        0.001   0.002   0.000   0.003
 55       -0.000  -0.001   0.000  -0.002
 56       -0.000  -0.001   0.000  -0.002
 57       -0.000  -0.002   0.000  -0.002
 58       -0.001  -0.003   0.000  -0.003
 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  -0.000
 63        0.000  -0.000   0.000  -0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.001  -0.003   0.000  -0.004
 66        0.004   0.013   0.000   0.016
 67       -0.004  -0.005   0.000  -0.009
 68        0.004   0.013   0.000   0.017
 69        0.003   0.007   0.000   0.010
 70        0.002   0.002   0.000   0.004
 71        0.003   0.003   0.000   0.006
 72        0.003   0.011   0.000   0.014
 73       -0.004  -0.005   0.000  -0.009
 74        0.004   0.012   0.000   0.016
 75        0.004   0.007   0.000   0.011
 76        0.002   0.002   0.000   0.005
 77        0.003   0.002   0.000   0.006
 78        0.009   0.003   0.000   0.013
 79        0.007  -0.005   0.000   0.002
 80        0.004   0.022   0.000   0.025
 81       -0.007  -0.002   0.000  -0.009
 82        0.009   0.003   0.000   0.012
 83        0.007  -0.005   0.000   0.002
 84        0.004   0.005   0.000   0.009
 85        0.005   0.010   0.000   0.015
 86       -0.004  -0.008   0.000  -0.012
 87       -0.003  -0.007   0.000  -0.011
 88       -0.003   0.002   0.000  -0.002
 89       -0.003  -0.006   0.000  -0.010
 90        0.004   0.006   0.000   0.009
 91        0.005   0.010   0.000   0.015
 92       -0.004  -0.007   0.000  -0.010
 93       -0.003  -0.007   0.000  -0.011
 94       -0.003   0.000   0.000  -0.003
 95       -0.003  -0.006   0.000  -0.010
 96       -0.007   0.003   0.000  -0.005
 97       -0.007   0.002   0.000  -0.005
 98        0.008   0.003   0.000   0.010
 99        0.007  -0.000   0.000   0.007
100       -0.007   0.003   0.000  -0.005
101       -0.007   0.002   0.000  -0.006
102        0.003   0.035   0.000   0.038
103       -0.000  -0.000   0.000  -0.000
104        0.002   0.032   0.000   0.035
105        0.000  -0.001   0.000  -0.001
106        0.000   0.003   0.000   0.003
107       -0.000  -0.002   0.000  -0.002
108       -0.000  -0.001   0.000  -0.001
109       -0.000   0.001   0.000   0.000
110        0.000  -0.000   0.000  -0.000
111       -0.000   0.001   0.000   0.001
112       -0.000   0.004   0.000   0.004
113       -0.000  -0.003   0.000  -0.003
114       -0.006  -0.471   0.000  -0.477
------------------------------------------------
tot        0.057  -0.290   2.102   1.869
 
    FORLOC:  cpu time    0.0719: real time    0.0719
    FORNL :  cpu time   21.4297: real time   21.4381
    STRESS:  cpu time   25.5826: real time   25.5895
    FORCOR:  cpu time    0.4407: real time    0.4408
    OFIELD:  cpu time    0.0012: real time    0.0013

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

         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)  -10.26119

 E6    (eV) :    -6.8116
 E8    (eV) :    -3.4496
 % E8        : 33.62
    FORVDW:  cpu time    0.5989: real time    0.5990

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   589.27602   589.27602   589.27602
  Ewald   42104.87858 -9743.04150 -8833.20154   127.79973   159.90572   -18.85416
  Hartree 52274.01109  4906.33783  5888.97136   124.82238   256.48300     3.63191
  E(xc)   -2660.72386 -2668.42183 -2668.91463    -0.02799    -0.45777    -0.12567
  Local  ************ -3160.16227 -5049.28582  -254.68905  -414.02095    12.33530
  n-local  -116.07126  -100.56663  -101.95855     0.26224    -1.03125     0.62383
  augment   974.05347   974.44014   971.90225    -0.25516    -2.26712    -0.46308
  Kinetic  9100.53876  9202.82940  9202.96608     1.68982     0.59672     1.35297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.45012    -4.76445    -4.80816    -0.00843    -0.00230     0.05521
  -------------------------------------------------------------------------------------
  Total      -5.42043    -4.07330    -5.05301    -0.40646    -0.79395    -1.44369
  in kB      -2.82265    -2.12115    -2.63132    -0.21166    -0.41344    -0.75179
  external pressure =       -2.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3076.71
      direct lattice vectors                 reciprocal lattice vectors
    16.571300000  0.000000000  0.000000000     0.060345296  0.011386000  0.019720994
    -2.762655111 14.641949216  0.000000000     0.000000000  0.068296918  0.039430695
    -2.762655111 -7.320898245 12.680344069     0.000000000  0.000000000  0.078862213

  length of vectors
    16.571300000 14.900300001 14.900300000     0.064498941  0.078862213  0.078862213


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.414E+02 0.259E+03 -.137E+03   0.415E+02 -.265E+03 0.140E+03   -.135E+00 0.547E+01 -.313E+01
   -.592E+01 -.573E+03 0.312E+03   0.587E+01 0.570E+03 -.310E+03   0.601E-01 0.245E+01 -.145E+01
   -.719E+02 -.275E+02 0.729E+03   0.711E+02 0.282E+02 -.725E+03   0.809E+00 -.725E+00 -.360E+01
   0.344E+01 0.193E+02 -.643E+03   -.358E+01 -.191E+02 0.640E+03   0.146E+00 -.133E+00 0.281E+01
   0.581E+02 -.673E+03 -.332E+03   -.573E+02 0.670E+03 0.329E+03   -.794E+00 0.279E+01 0.256E+01
   -.201E+02 0.557E+03 0.291E+03   0.202E+02 -.554E+03 -.290E+03   -.991E-01 -.254E+01 -.130E+01
   0.197E+02 0.561E+03 -.319E+03   -.197E+02 -.558E+03 0.317E+03   0.151E-01 -.289E+01 0.164E+01
   0.455E+01 -.584E+03 0.341E+03   -.459E+01 0.581E+03 -.339E+03   0.364E-01 0.295E+01 -.168E+01
   0.469E+02 -.130E+02 0.688E+03   -.469E+02 0.130E+02 -.684E+03   0.332E-01 0.174E-01 -.335E+01
   -.154E+02 -.972E+01 -.639E+03   0.151E+02 0.943E+01 0.636E+03   0.228E+00 0.301E+00 0.293E+01
   -.318E+02 -.579E+03 -.334E+03   0.319E+02 0.576E+03 0.333E+03   -.776E-01 0.279E+01 0.154E+01
   0.275E+02 0.551E+03 0.331E+03   -.273E+02 -.549E+03 -.329E+03   -.223E+00 -.241E+01 -.174E+01
   -.537E+02 0.446E+02 -.478E+02   0.590E+02 -.460E+02 0.503E+02   -.531E+01 0.135E+01 -.246E+01
   0.512E+02 -.348E+02 0.613E+02   -.565E+02 0.360E+02 -.636E+02   0.530E+01 -.127E+01 0.231E+01
   0.532E+02 -.381E+02 -.612E+02   -.584E+02 0.395E+02 0.637E+02   0.523E+01 -.141E+01 -.240E+01
   -.540E+02 0.338E+02 0.627E+02   0.592E+02 -.352E+02 -.651E+02   -.523E+01 0.138E+01 0.242E+01
   -.520E+02 -.734E+02 -.115E+01   0.573E+02 0.760E+02 0.122E+01   -.530E+01 -.263E+01 -.666E-01
   0.466E+02 0.629E+02 -.147E+02   -.519E+02 -.658E+02 0.145E+02   0.531E+01 0.281E+01 0.113E+00
   -.539E+02 0.347E+02 -.589E+02   0.592E+02 -.360E+02 0.612E+02   -.532E+01 0.130E+01 -.228E+01
   0.565E+02 -.308E+02 0.611E+02   -.619E+02 0.321E+02 -.634E+02   0.535E+01 -.132E+01 0.219E+01
   0.528E+02 -.353E+02 -.607E+02   -.581E+02 0.367E+02 0.630E+02   0.531E+01 -.133E+01 -.229E+01
   -.521E+02 0.352E+02 0.610E+02   0.574E+02 -.366E+02 -.633E+02   -.532E+01 0.132E+01 0.230E+01
   -.557E+02 -.671E+02 -.314E+01   0.611E+02 0.696E+02 0.316E+01   -.537E+01 -.253E+01 -.161E-01
   0.573E+02 0.677E+02 -.707E+00   -.627E+02 -.704E+02 0.679E+00   0.533E+01 0.261E+01 0.286E-01
   -.239E+02 0.585E+02 -.266E+02   0.289E+02 -.569E+02 0.245E+02   -.498E+01 -.159E+01 0.219E+01
   0.423E+02 0.734E+02 -.622E+00   -.456E+02 -.750E+02 -.337E+01   0.332E+01 0.163E+01 0.400E+01
   0.264E+02 0.258E+02 -.471E+02   -.286E+02 -.216E+02 0.497E+02   0.220E+01 -.424E+01 -.266E+01
   -.150E+01 0.895E+02 -.505E+02   0.228E+01 -.936E+02 0.539E+02   -.811E+00 0.413E+01 -.348E+01
   -.254E+02 0.159E+03 0.543E+02   0.250E+02 -.163E+03 -.565E+02   0.412E+00 0.399E+01 0.218E+01
   0.408E+02 -.155E+03 -.684E+00   -.404E+02 0.158E+03 0.301E+01   -.356E+00 -.324E+01 -.231E+01
   -.495E+02 -.901E+02 0.143E+03   0.490E+02 0.937E+02 -.144E+03   0.377E+00 -.362E+01 0.168E+01
   0.484E+02 0.725E+02 -.136E+03   -.480E+02 -.761E+02 0.138E+03   -.363E+00 0.364E+01 -.169E+01
   -.313E+02 -.922E+02 -.137E+03   0.308E+02 0.918E+02 0.141E+03   0.424E+00 0.349E+00 -.404E+01
   0.336E+02 0.696E+02 0.114E+03   -.332E+02 -.692E+02 -.118E+03   -.292E+00 -.385E+00 0.403E+01
   -.370E+02 -.858E+02 0.128E+03   0.366E+02 0.854E+02 -.132E+03   0.351E+00 0.387E+00 0.395E+01
   0.137E+02 0.439E+02 -.160E+03   -.133E+02 -.440E+02 0.164E+03   -.410E+00 0.130E+00 -.455E+01
   0.474E+02 -.171E+03 0.299E+01   -.470E+02 0.175E+03 -.530E+01   -.338E+00 -.327E+01 0.229E+01
   -.513E+02 0.150E+03 -.178E+01   0.509E+02 -.154E+03 0.410E+01   0.364E+00 0.326E+01 -.229E+01
   0.386E+02 0.795E+02 0.135E+03   -.381E+02 -.832E+02 -.137E+03   -.401E+00 0.367E+01 0.172E+01
   -.396E+02 -.617E+02 -.113E+03   0.393E+02 0.654E+02 0.114E+03   0.284E+00 -.369E+01 -.171E+01
   -.105E+03 0.102E+03 -.902E+02   0.108E+03 -.103E+03 0.918E+02   -.361E+01 0.107E+01 -.164E+01
   0.107E+03 -.789E+02 0.140E+03   -.110E+03 0.796E+02 -.142E+03   0.307E+01 -.746E+00 0.143E+01
   0.114E+03 -.914E+02 -.140E+03   -.117E+03 0.923E+02 0.141E+03   0.302E+01 -.861E+00 -.148E+01
   -.117E+03 0.734E+02 0.144E+03   0.120E+03 -.743E+02 -.145E+03   -.302E+01 0.852E+00 0.149E+01
   -.105E+03 -.174E+03 -.614E+01   0.108E+03 0.176E+03 0.622E+01   -.305E+01 -.159E+01 -.801E-01
   0.881E+02 0.134E+03 -.379E+02   -.916E+02 -.135E+03 0.380E+02   0.361E+01 0.196E+01 -.714E-01
   -.575E+02 0.154E+03 0.323E+01   0.571E+02 -.157E+03 -.553E+01   0.344E+00 0.332E+01 0.227E+01
   0.641E+02 -.140E+03 0.110E+02   -.636E+02 0.143E+03 -.885E+01   -.461E+00 -.320E+01 -.215E+01
   -.469E+02 -.772E+02 0.135E+03   0.465E+02 0.809E+02 -.136E+03   0.363E+00 -.361E+01 0.170E+01
   0.498E+02 0.781E+02 -.133E+03   -.494E+02 -.817E+02 0.135E+03   -.354E+00 0.364E+01 -.171E+01
   -.705E+02 -.849E+02 -.148E+03   0.701E+02 0.843E+02 0.152E+03   0.333E+00 0.537E+00 -.412E+01
   0.645E+02 0.699E+02 0.129E+03   -.641E+02 -.695E+02 -.133E+03   -.373E+00 -.302E+00 0.396E+01
   -.643E+02 -.752E+02 0.120E+03   0.638E+02 0.749E+02 -.124E+03   0.451E+00 0.251E+00 0.386E+01
   0.713E+02 0.642E+02 -.135E+03   -.709E+02 -.638E+02 0.139E+03   -.334E+00 -.290E+00 -.401E+01
   0.489E+02 -.154E+03 0.123E+01   -.485E+02 0.158E+03 -.355E+01   -.358E+00 -.330E+01 0.230E+01
   -.468E+02 0.156E+03 0.144E+01   0.464E+02 -.159E+03 0.883E+00   0.351E+00 0.330E+01 -.230E+01
   0.701E+02 0.846E+02 0.157E+03   -.698E+02 -.885E+02 -.159E+03   -.330E+00 0.383E+01 0.161E+01
   -.564E+02 -.782E+02 -.133E+03   0.560E+02 0.818E+02 0.135E+03   0.363E+00 -.359E+01 -.171E+01
   -.122E+03 0.790E+02 -.135E+03   0.125E+03 -.799E+02 0.137E+03   -.314E+01 0.846E+00 -.142E+01
   0.134E+03 -.660E+02 0.150E+03   -.137E+03 0.668E+02 -.151E+03   0.316E+01 -.754E+00 0.141E+01
   0.115E+03 -.801E+02 -.139E+03   -.118E+03 0.809E+02 0.140E+03   0.315E+01 -.839E+00 -.145E+01
   -.113E+03 0.812E+02 0.140E+03   0.116E+03 -.820E+02 -.142E+03   -.315E+01 0.838E+00 0.146E+01
   -.132E+03 -.157E+03 -.138E+02   0.135E+03 0.158E+03 0.139E+02   -.317E+01 -.159E+01 -.814E-01
   0.135E+03 0.151E+03 -.327E+01   -.138E+03 -.152E+03 0.329E+01   0.316E+01 0.166E+01 -.140E-01
   0.425E+02 0.246E+03 -.124E+03   -.413E+02 -.245E+03 0.123E+03   -.123E+01 -.455E+00 0.449E+00
   -.465E+02 0.203E+03 0.433E+02   0.687E+02 -.204E+03 -.306E+02   -.223E+02 0.124E+01 -.128E+02
   0.891E+02 -.257E+03 0.751E+02   -.113E+03 0.258E+03 -.911E+02   0.239E+02 -.151E+01 0.160E+02
   -.942E+02 -.780E+02 0.279E+03   0.117E+03 0.650E+02 -.289E+03   -.228E+02 0.131E+02 0.980E+01
   0.975E+02 0.582E+02 -.265E+03   -.121E+03 -.450E+02 0.274E+03   0.235E+02 -.133E+02 -.982E+01
   -.782E+02 -.207E+03 -.181E+03   0.102E+03 0.221E+03 0.175E+03   -.237E+02 -.140E+02 0.644E+01
   0.859E+02 0.192E+03 0.166E+03   -.110E+03 -.207E+03 -.160E+03   0.239E+02 0.145E+02 -.665E+01
   0.271E+02 0.779E+02 -.196E+03   -.494E+02 -.896E+02 0.190E+03   0.223E+02 0.117E+02 0.542E+01
   -.888E+02 -.200E+03 0.176E+03   0.113E+03 0.215E+03 -.169E+03   -.239E+02 -.146E+02 -.676E+01
   0.883E+02 -.285E+03 -.737E+02   -.111E+03 0.287E+03 0.899E+02   0.227E+02 -.183E+01 -.162E+02
   -.103E+03 0.252E+03 0.709E+02   0.127E+03 -.254E+03 -.874E+02   -.236E+02 0.180E+01 0.165E+02
   0.837E+02 0.665E+02 0.257E+03   -.107E+03 -.538E+02 -.266E+03   0.238E+02 -.127E+02 0.900E+01
   -.898E+02 -.455E+02 -.247E+03   0.114E+03 0.323E+02 0.257E+03   -.237E+02 0.132E+02 -.915E+01
   0.313E+02 -.134E+02 0.822E+02   -.310E+02 0.397E+02 -.689E+02   -.299E+00 -.264E+02 -.133E+02
   -.102E+02 -.318E+02 -.179E+02   0.103E+02 0.641E+01 0.311E+01   -.102E+00 0.255E+02 0.149E+02
   -.385E+01 -.547E+02 0.306E+02   0.388E+01 0.280E+02 -.152E+02   -.326E-01 0.267E+02 -.154E+02
   -.235E+01 0.280E+02 -.248E+02   0.233E+01 -.283E+01 0.103E+02   0.231E-01 -.253E+02 0.146E+02
   -.374E+02 -.658E+02 -.321E+02   0.373E+02 0.677E+02 0.254E+01   0.752E-01 -.189E+01 0.296E+02
   0.116E+02 -.576E+01 0.296E+02   -.118E+02 0.592E+01 -.205E+00   0.181E+00 -.158E+00 -.295E+02
   -.111E+03 0.250E+03 -.724E+02   0.135E+03 -.252E+03 0.883E+02   -.242E+02 0.140E+01 -.159E+02
   0.125E+03 -.238E+03 0.742E+02   -.150E+03 0.240E+03 -.902E+02   0.249E+02 -.139E+01 0.160E+02
   -.969E+02 -.604E+02 0.260E+03   0.121E+03 0.473E+02 -.269E+03   -.241E+02 0.131E+02 0.930E+01
   0.996E+02 0.573E+02 -.259E+03   -.123E+03 -.442E+02 0.269E+03   0.238E+02 -.131E+02 -.942E+01
   -.130E+03 -.211E+03 -.189E+03   0.154E+03 0.225E+03 0.183E+03   -.245E+02 -.140E+02 0.596E+01
   0.115E+03 0.188E+03 0.179E+03   -.139E+03 -.202E+03 -.173E+03   0.240E+02 0.145E+02 -.659E+01
   0.129E+03 0.178E+03 -.175E+03   -.153E+03 -.192E+03 0.168E+03   0.242E+02 0.144E+02 0.681E+01
   -.123E+03 -.179E+03 0.172E+03   0.148E+03 0.193E+03 -.165E+03   -.249E+02 -.144E+02 -.698E+01
   0.987E+02 -.253E+03 -.767E+02   -.123E+03 0.255E+03 0.926E+02   0.239E+02 -.146E+01 -.160E+02
   -.950E+02 0.255E+03 0.834E+02   0.119E+03 -.257E+03 -.995E+02   -.238E+02 0.159E+01 0.161E+02
   0.134E+03 0.519E+02 0.284E+03   -.158E+03 -.396E+02 -.293E+03   0.247E+02 -.123E+02 0.893E+01
   -.108E+03 -.637E+02 -.259E+03   0.132E+03 0.507E+02 0.268E+03   -.240E+02 0.130E+02 -.927E+01
   -.142E+02 0.298E+02 0.169E+02   0.142E+02 -.452E+01 -.237E+01   0.258E-01 -.254E+02 -.146E+02
   0.159E+02 -.181E+02 -.208E+02   -.161E+02 -.715E+01 0.657E+01   0.214E+00 0.253E+02 0.143E+02
   0.236E+01 -.311E+02 0.185E+02   -.233E+01 0.591E+01 -.394E+01   -.229E-01 0.253E+02 -.146E+02
   0.223E+01 0.267E+02 -.126E+02   -.225E+01 -.137E+01 -.199E+01   0.219E-01 -.254E+02 0.147E+02
   0.254E+02 -.126E+02 -.268E+02   -.253E+02 0.127E+02 -.239E+01   -.964E-01 -.661E-01 0.293E+02
   -.152E+02 0.126E+02 0.287E+02   0.153E+02 -.131E+02 0.247E+00   -.927E-01 0.516E+00 -.290E+02
   0.546E+02 -.105E+03 -.477E+03   -.550E+02 0.105E+03 0.480E+03   0.410E+00 -.749E-02 -.310E+01
   -.270E+01 -.252E+02 0.405E+03   0.267E+01 0.251E+02 -.408E+03   0.276E-01 0.359E-01 0.257E+01
   -.782E+02 0.372E+03 0.323E+03   0.785E+02 -.375E+03 -.325E+03   -.293E+00 0.262E+01 0.161E+01
   -.109E+02 -.370E+03 -.200E+03   0.109E+02 0.372E+03 0.201E+03   -.388E-02 -.221E+01 -.131E+01
   0.248E+02 -.395E+03 0.223E+03   -.248E+02 0.398E+03 -.224E+03   0.585E-01 -.226E+01 0.134E+01
   0.107E+02 0.384E+03 -.210E+03   -.107E+02 -.386E+03 0.211E+03   -.977E-02 0.225E+01 -.126E+01
   -.701E+00 -.273E+01 -.442E+03   0.681E+00 0.271E+01 0.444E+03   0.223E-01 0.127E-01 -.260E+01
   -.485E+01 -.352E+02 0.437E+03   0.503E+01 0.352E+02 -.440E+03   -.180E+00 -.247E-01 0.261E+01
   0.196E+02 0.377E+03 0.236E+03   -.196E+02 -.379E+03 -.237E+03   0.553E-02 0.226E+01 0.129E+01
   0.137E+02 -.394E+03 -.184E+03   -.139E+02 0.397E+03 0.186E+03   0.192E+00 -.227E+01 -.129E+01
   -.257E+02 -.384E+03 0.230E+03   0.258E+02 0.386E+03 -.231E+03   -.101E+00 -.231E+01 0.128E+01
   -.113E+02 0.372E+03 -.228E+03   0.113E+02 -.374E+03 0.229E+03   0.148E-01 0.223E+01 -.133E+01
   -.696E+02 0.692E+03 -.380E+03   0.710E+02 -.713E+03 0.391E+03   -.140E+01 0.212E+02 -.118E+02
 -----------------------------------------------------------------------------------------------
   0.275E+01 -.295E+02 0.165E+02   -.554E-12 -.682E-12 0.568E-13   -.273E+01 0.295E+02 -.165E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79050      2.52350      2.75737         0.003804      0.006408     -0.005263
      0.00173      4.61861     10.01322         0.005486     -0.013968      0.010595
      5.54505      3.70755      0.92022        -0.009894     -0.009866      0.013921
     -2.74418      3.65800     11.73680         0.008020      0.002494     -0.017941
      0.00626      4.69329      2.68104         0.015138     -0.013075      0.004347
      2.74687      2.64754      9.97587        -0.001642      0.017266      0.005190
     11.05571      2.68393      2.67581         0.001974      0.015090     -0.008953
      8.28844      4.66607      9.98754        -0.000252     -0.014276      0.010262
     13.84294      3.66966      0.98514        -0.002624      0.004308      0.012049
      5.51435      3.64654     11.64585        -0.001568      0.007092     -0.021968
      8.27734      4.64969      2.66445         0.004821     -0.013502     -0.007287
     11.05933      2.71449     10.03368         0.002298      0.017912      0.005880
      2.34000     -0.56850      1.10568         0.012876      0.004996      0.013323
      0.48596      7.90425     11.62976        -0.013160      0.003056     -0.007425
      0.53144      7.91798      1.11745        -0.004544      0.000015      0.007062
      2.23051     -0.66736     11.60292         0.012468     -0.004629     -0.007731
     -0.47205      4.84948      6.36461         0.011331      0.005099      0.000847
      3.20797      2.43938      6.25015        -0.012701     -0.014467     -0.001751
      7.78753     14.03795      1.03298         0.012212     -0.001741      0.005246
     11.59845     -6.68869     11.73512        -0.016696     -0.003960     -0.004014
      8.78797      7.93746      1.03945        -0.010529      0.003049      0.004896
     10.55270     -0.59002     11.62386         0.016383     -0.001734     -0.007489
      7.76027      4.80894      6.27902         0.009994      0.009219     -0.005225
     11.55409      2.46253      6.34079        -0.013870     -0.007414      0.000391
      0.98072      0.35228      4.47468        -0.019047     -0.007797      0.008222
     -0.65454     -0.28271      4.09651        -0.017903      0.005649      0.004209
     -0.43261      0.89104      5.43359        -0.013844      0.000703      0.001909
      0.17383     -0.78572      5.60062        -0.027829      0.001146      0.002078
      0.73689      0.90118      0.91027        -0.014290     -0.016554     -0.015843
      2.12630      6.46889     11.78905         0.016050      0.004828      0.012100
      3.38334      6.09020      0.29259        -0.017451      0.006049      0.014723
     -0.62305      1.15863     12.42845         0.024146     -0.006867     -0.011009
     -2.10295      3.99344      5.18409        -0.018833     -0.013573      0.003592
      4.85107      3.27808      7.43848         0.016237      0.006161     -0.015078
     -2.11769      3.99857      7.52404        -0.016567     -0.010671     -0.007506
      4.81756      3.35064      5.09047         0.009972      0.001638      0.021480
      2.14449      6.45096      0.92312         0.023105     -0.004219     -0.013416
      0.62191      0.79900     11.80240        -0.014526     -0.011865      0.017707
      7.64385      1.17445      0.28060         0.018242     -0.012668      0.002312
     -4.83715      6.16062     12.46770        -0.014165      0.015702      0.003170
      1.38090     -0.31439      0.66270        -0.014073      0.013272      0.002267
      1.45357      7.66132     12.06173        -0.001784     -0.000914     -0.002153
      1.48518      7.65498      0.66647        -0.007917     -0.005651      0.008954
      1.27759     -0.40753     12.05684         0.001785      0.006458     -0.001780
     -1.44033      4.35504      6.35685         0.009267      0.004485      0.003958
      4.16654      2.95048      6.26137         0.012901      0.003686     -0.009420
      8.91002      0.83364      0.87559        -0.016472     -0.004511     -0.016215
     10.46507      6.50303     11.87808         0.017842     -0.004494      0.015091
     11.68473      6.14733      0.27862        -0.011391      0.018755      0.000403
      7.65699      1.19893     12.38691         0.018800     -0.011369     -0.005166
      6.09700      4.01280      5.10620        -0.020251     -0.014036     -0.000814
     13.18764      3.31369      7.52021         0.016184      0.009778     -0.012027
      6.12139      3.95734      7.44594        -0.017813     -0.010041     -0.011063
     13.19992      3.31206      5.17877         0.015941      0.008542      0.019876
     10.42199      6.49254      0.87740         0.020426      0.000909     -0.013270
      8.91845      0.85288     11.78616        -0.015671     -0.004474      0.013704
     16.02742      1.22528      0.33548         0.016256     -0.005289      0.005747
      3.39087      6.12631     12.38506        -0.017012      0.014675     -0.004340
      6.81865     14.28181      0.60460        -0.000354      0.000996     -0.001346
     12.57285     -6.93866     12.14685        -0.014876     -0.000140     -0.005589
      9.75422      7.68842      0.60844        -0.001256      0.002494     -0.000939
      9.58663     -0.34239     12.05573        -0.000711      0.001806      0.002207
      6.78316      4.33262      6.27781         0.010695      0.006044      0.002117
     12.52436      2.95245      6.34635         0.006269      0.002865     -0.001936
      0.01719      0.04419      4.90046        -0.020988      0.000818      0.004989
      1.09674      1.99797      1.67222         0.010385     -0.014001     -0.001266
      1.78929      5.42570     10.95837        -0.017674      0.016611      0.001111
      3.71949      4.84682      0.77722         0.021853      0.004644     -0.003461
     -0.96127      2.40180     11.94299        -0.017222     -0.014635      0.013358
     -1.75518      4.18722      3.86729         0.018139      0.001655      0.019452
      4.52108      3.06534      8.76060        -0.010955     -0.003953     -0.015985
      4.46553      3.24249      3.75705        -0.014680     -0.008929      0.016007
     -1.78415      4.19800      8.84295         0.019817      0.003870     -0.017243
      1.81593      5.40657      1.75877        -0.015033      0.008263     -0.002690
      0.95989      1.84120     10.96929         0.019412     -0.016440      0.000904
      7.30020      2.41340      0.77089        -0.013616     -0.011011     -0.014359
     -4.51382      4.91148     11.98317         0.013709      0.013132      0.015711
      0.10957      2.88142      1.57354        -0.002246      0.025524      0.010998
      2.76365      4.52493     11.05594         0.001717     -0.015889     -0.012822
      2.76984      4.48255      1.63811         0.002406     -0.015359      0.009561
     -0.00060      2.75467     11.09090         0.001157      0.016801     -0.007631
      5.45201      3.77516      3.04757        -0.001915     -0.005789     -0.027602
     -2.76107      3.66545      9.57249         0.001576     -0.000432      0.021748
      9.25163      1.88202      1.69915         0.020464     -0.017273     -0.005919
     10.10461      5.45610     11.06093        -0.018951      0.014439      0.008409
     12.02923      4.90945      0.77179         0.022403      0.015842     -0.010455
      7.31497      2.43850     11.89555        -0.016534     -0.013573      0.009020
      6.44438      4.24590      3.79595         0.016423     -0.001355      0.013483
     12.83952      3.12665      8.83868        -0.014568     -0.002765     -0.014278
     12.86052      3.12513      3.85852        -0.016190     -0.006479      0.017569
      6.47674      4.13195      8.76375         0.019436      0.005828     -0.021262
     10.08114      5.44709      1.70458        -0.016387      0.018202     -0.005292
      9.25864      1.89831     10.95792         0.017519     -0.015162      0.002220
     15.68475      2.47422      0.79585        -0.021372     -0.010682     -0.020058
      3.73545      4.88920     11.88921         0.017703      0.013509      0.010445
      8.27620      2.78109      1.59986         0.000451      0.019469      0.005021
     11.07227      4.55071     11.15970         0.006001     -0.020062     -0.001420
     11.05615      4.54593      1.60357         0.003832     -0.018987      0.010739
      8.28659      2.80129     11.06144         0.002190      0.020110     -0.011245
     13.83918      3.65726      3.13209         0.003742     -0.001189     -0.021663
      5.50495      3.59142      9.49143        -0.004270     -0.002648      0.015804
      1.47546      3.58548      4.32154        -0.005934      0.017330      0.000071
      1.36013      3.64144      8.23825         0.000015      0.001339      0.008830
      4.08401      1.74086      1.00968         0.012591      0.003783      0.004237
     -1.35848      5.66644     11.73990        -0.002214     -0.008060     -0.005678
     -1.38060      5.70246      0.97544        -0.004080      0.006635      0.004082
     -4.13558      1.65110     11.73753         0.001491      0.009812     -0.003629
      9.65346      3.66231      4.41476         0.002489     -0.002239     -0.010007
      9.71047      3.76979      8.26393         0.009178     -0.002680      0.010309
     12.45805      1.67124      0.95304        -0.001191      0.006651      0.005234
      6.86449      5.70797     11.62401        -0.006698     -0.011473     -0.002820
      6.93037      5.67844      0.89469         0.010324     -0.004634     -0.008139
      4.13572      1.64075     11.71132         0.001869      0.006067     -0.011279
      2.84814      1.07373      3.57448        -0.004982      0.006485      0.001013
 -----------------------------------------------------------------------------------
    total drift:                                0.017749      0.014113      0.002902


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -849.44999920 eV

  energy  without entropy=     -849.44999920  energy(sigma->0) =     -849.44999920
 


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


    POTLOK:  cpu time    0.5495: real time    0.5496


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


 stress matrix after NEB project (eV)
     -5.42043     -0.40646     -1.44369
     -0.40646     -4.07330     -0.79395
     -1.44369     -0.79395     -5.05301
  FORCES: max atom, RMS     0.031196    0.020070
  FORCE total and by dimension    0.214285    0.027829
  Stress total and by dimension    8.790065    5.420427
 writing wavefunctions
     LOOP+:  cpu time  158.1502: real time  158.4793
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.324   6.373   5.060  11.757
  2        0.225   6.205   4.918  11.348
  3        0.229   6.210   4.914  11.354
  4        0.222   6.199   4.916  11.337
  5        0.229   6.210   4.914  11.353
  6        0.221   6.198   4.916  11.334
  7        0.221   6.198   4.915  11.334
  8        0.218   6.194   4.918  11.329
  9        0.221   6.199   4.916  11.335
 10        0.223   6.200   4.915  11.338
 11        0.222   6.200   4.915  11.337
 12        0.223   6.201   4.916  11.339
 13        0.631   0.049   0.000   0.680
 14        0.634   0.048   0.000   0.682
 15        0.634   0.048   0.000   0.682
 16        0.634   0.048   0.000   0.682
 17        0.634   0.048   0.000   0.682
 18        0.631   0.049   0.000   0.680
 19        0.634   0.048   0.000   0.682
 20        0.633   0.048   0.000   0.682
 21        0.634   0.048   0.000   0.682
 22        0.634   0.048   0.000   0.682
 23        0.633   0.048   0.000   0.682
 24        0.634   0.048   0.000   0.682
 25        0.629   0.047   0.000   0.676
 26        0.641   0.043   0.000   0.684
 27        0.641   0.043   0.000   0.684
 28        0.641   0.043   0.000   0.684
 29        0.863   1.772   0.000   2.635
 30        0.867   1.780   0.000   2.648
 31        0.868   1.782   0.000   2.650
 32        0.867   1.779   0.000   2.646
 33        0.867   1.781   0.000   2.648
 34        0.865   1.774   0.000   2.639
 35        0.867   1.781   0.000   2.648
 36        0.863   1.772   0.000   2.635
 37        0.867   1.781   0.000   2.648
 38        0.867   1.780   0.000   2.647
 39        0.867   1.780   0.000   2.647
 40        0.866   1.774   0.000   2.640
 41        0.861   1.777   0.000   2.638
 42        0.861   1.785   0.000   2.647
 43        0.861   1.784   0.000   2.645
 44        0.861   1.785   0.000   2.646
 45        0.861   1.786   0.000   2.648
 46        0.861   1.777   0.000   2.638
 47        0.867   1.780   0.000   2.647
 48        0.868   1.781   0.000   2.649
 49        0.867   1.780   0.000   2.647
 50        0.867   1.780   0.000   2.647
 51        0.867   1.781   0.000   2.648
 52        0.867   1.780   0.000   2.647
 53        0.868   1.780   0.000   2.648
 54        0.867   1.780   0.000   2.647
 55        0.867   1.780   0.000   2.647
 56        0.867   1.780   0.000   2.647
 57        0.868   1.782   0.000   2.650
 58        0.867   1.780   0.000   2.647
 59        0.862   1.784   0.000   2.646
 60        0.863   1.789   0.000   2.651
 61        0.862   1.785   0.000   2.647
 62        0.862   1.785   0.000   2.647
 63        0.862   1.788   0.000   2.650
 64        0.862   1.784   0.000   2.646
 65        0.841   1.806   0.000   2.647
 66        1.244   2.606   0.000   3.849
 67        1.251   2.609   0.000   3.860
 68        1.248   2.614   0.000   3.862
 69        1.250   2.606   0.000   3.856
 70        1.249   2.608   0.000   3.857
 71        1.250   2.602   0.000   3.852
 72        1.244   2.606   0.000   3.851
 73        1.251   2.610   0.000   3.861
 74        1.248   2.613   0.000   3.860
 75        1.251   2.605   0.000   3.856
 76        1.249   2.607   0.000   3.857
 77        1.250   2.604   0.000   3.854
 78        1.260   2.575   0.000   3.835
 79        1.261   2.563   0.000   3.824
 80        1.261   2.543   0.000   3.804
 81        1.260   2.565   0.000   3.825
 82        1.260   2.574   0.000   3.835
 83        1.261   2.563   0.000   3.824
 84        1.251   2.605   0.000   3.856
 85        1.252   2.601   0.000   3.853
 86        1.251   2.605   0.000   3.855
 87        1.250   2.607   0.000   3.858
 88        1.250   2.609   0.000   3.860
 89        1.251   2.607   0.000   3.858
 90        1.251   2.606   0.000   3.856
 91        1.252   2.601   0.000   3.853
 92        1.250   2.606   0.000   3.857
 93        1.250   2.608   0.000   3.858
 94        1.251   2.609   0.000   3.860
 95        1.250   2.607   0.000   3.858
 96        1.260   2.565   0.000   3.825
 97        1.260   2.565   0.000   3.825
 98        1.260   2.566   0.000   3.826
 99        1.261   2.565   0.000   3.826
100        1.260   2.565   0.000   3.825
101        1.260   2.564   0.000   3.824
102        1.601   3.527   0.000   5.128
103        1.597   3.542   0.000   5.139
104        1.601   3.526   0.000   5.127
105        1.597   3.542   0.000   5.139
106        1.597   3.541   0.000   5.138
107        1.597   3.541   0.000   5.138
108        1.597   3.541   0.000   5.138
109        1.597   3.542   0.000   5.138
110        1.597   3.541   0.000   5.138
111        1.597   3.541   0.000   5.138
112        1.597   3.541   0.000   5.138
113        1.597   3.541   0.000   5.138
114        1.599   3.295   0.000   4.894
------------------------------------------------
tot      110.802 280.353  59.133 450.289
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008  -0.011  -2.154  -2.173
  2       -0.029  -0.038  -4.261  -4.327
  3        0.030   0.039   4.240   4.309
  4        0.029   0.037   4.271   4.336
  5        0.030   0.039   4.245   4.315
  6        0.029   0.036   4.274   4.339
  7        0.028   0.037   4.275   4.340
  8        0.028   0.036   4.286   4.349
  9       -0.028  -0.037  -4.269  -4.334
 10       -0.028  -0.037  -4.270  -4.336
 11       -0.028  -0.037  -4.266  -4.332
 12       -0.029  -0.038  -4.269  -4.335
 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  -0.001   0.000  -0.001
 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        0.001   0.002   0.000   0.003
 30       -0.001  -0.003   0.000  -0.004
 31        0.001   0.003   0.000   0.005
 32        0.001   0.002   0.000   0.002
 33        0.001   0.002   0.000   0.003
 34        0.001   0.003   0.000   0.003
 35       -0.001  -0.003   0.000  -0.004
 36        0.001   0.002   0.000   0.003
 37        0.001   0.004   0.000   0.005
 38        0.001   0.002   0.000   0.002
 39        0.001   0.002   0.000   0.003
 40        0.001   0.003   0.000   0.003
 41       -0.000  -0.002   0.000  -0.002
 42        0.000   0.001   0.000   0.001
 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  -0.002   0.000  -0.002
 47        0.001   0.002   0.000   0.003
 48        0.001   0.002   0.000   0.002
 49       -0.000  -0.001   0.000  -0.001
 50       -0.000  -0.002   0.000  -0.002
 51       -0.000  -0.002   0.000  -0.002
 52       -0.001  -0.003   0.000  -0.003
 53        0.001   0.002   0.000   0.002
 54        0.001   0.002   0.000   0.003
 55       -0.000  -0.001   0.000  -0.002
 56       -0.000  -0.001   0.000  -0.002
 57       -0.000  -0.002   0.000  -0.002
 58       -0.001  -0.003   0.000  -0.003
 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  -0.000
 63        0.000  -0.000   0.000  -0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.001  -0.003   0.000  -0.004
 66        0.004   0.013   0.000   0.016
 67       -0.004  -0.005   0.000  -0.009
 68        0.004   0.013   0.000   0.017
 69        0.003   0.007   0.000   0.010
 70        0.002   0.002   0.000   0.004
 71        0.003   0.003   0.000   0.006
 72        0.003   0.011   0.000   0.014
 73       -0.004  -0.005   0.000  -0.009
 74        0.004   0.012   0.000   0.016
 75        0.004   0.007   0.000   0.011
 76        0.002   0.002   0.000   0.005
 77        0.003   0.002   0.000   0.006
 78        0.009   0.003   0.000   0.013
 79        0.007  -0.005   0.000   0.002
 80        0.004   0.022   0.000   0.025
 81       -0.007  -0.002   0.000  -0.009
 82        0.009   0.003   0.000   0.012
 83        0.007  -0.005   0.000   0.002
 84        0.004   0.005   0.000   0.009
 85        0.005   0.010   0.000   0.015
 86       -0.004  -0.008   0.000  -0.012
 87       -0.003  -0.007   0.000  -0.011
 88       -0.003   0.002   0.000  -0.002
 89       -0.003  -0.006   0.000  -0.010
 90        0.004   0.006   0.000   0.009
 91        0.005   0.010   0.000   0.015
 92       -0.004  -0.007   0.000  -0.010
 93       -0.003  -0.007   0.000  -0.011
 94       -0.003   0.000   0.000  -0.003
 95       -0.003  -0.006   0.000  -0.010
 96       -0.007   0.003   0.000  -0.005
 97       -0.007   0.002   0.000  -0.005
 98        0.008   0.003   0.000   0.010
 99        0.007  -0.000   0.000   0.007
100       -0.007   0.003   0.000  -0.005
101       -0.007   0.002   0.000  -0.006
102        0.003   0.035   0.000   0.038
103       -0.000  -0.000   0.000  -0.000
104        0.002   0.032   0.000   0.035
105        0.000  -0.001   0.000  -0.001
106        0.000   0.003   0.000   0.003
107       -0.000  -0.002   0.000  -0.002
108       -0.000  -0.001   0.000  -0.001
109       -0.000   0.001   0.000   0.000
110        0.000  -0.000   0.000  -0.000
111       -0.000   0.001   0.000   0.001
112       -0.000   0.004   0.000   0.004
113       -0.000  -0.003   0.000  -0.003
114       -0.006  -0.471   0.000  -0.477
------------------------------------------------
tot        0.057  -0.290   2.102   1.869
 

 total amount of memory used by VASP on root node   231961. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      44246. kBytes
   fftplans  :       9758. kBytes
   grid      :      30080. kBytes
   one-center:        373. kBytes
   wavefun   :     117504. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      253.579
                            User time (sec):      250.834
                          System time (sec):        2.746
                         Elapsed time (sec):      256.305
  
                   Maximum memory used (kb):      444292.
                   Average memory used (kb):           0.
  
                          Minor page faults:       100149
                          Major page faults:            8
                 Voluntary context switches:         6679
