 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.05  13:30:46
 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  0.251  0.282  0.212- 110 1.81  62 2.11  68 2.12  76 2.14 100 2.51  98 2.53
   2  0.250  0.709  0.792-  77 2.16  63 2.18  69 2.18 101 2.43  99 2.44
   3  0.395  0.284  0.071-  78 2.15  72 2.18  64 2.18 100 2.38 108 2.42
   4  0.107  0.712  0.927-  79 2.16  73 2.20  65 2.21 101 2.42 103 2.43
   5  0.106  0.427  0.216-  74 2.14  70 2.17  66 2.18  98 2.40 102 2.43
   6  0.393  0.573  0.787-  75 2.16  67 2.21  71 2.22  99 2.42 109 2.42
   7  0.750  0.288  0.211-  94 2.16  80 2.19  86 2.19 104 2.44 106 2.44
   8  0.750  0.712  0.787-  95 2.15  87 2.23  81 2.23 105 2.41 107 2.41
   9  0.896  0.291  0.079-  96 2.15  82 2.18  90 2.19 106 2.44 102 2.44
  10  0.604  0.707  0.918-  97 2.15  91 2.17  83 2.17 109 2.45 107 2.46
  11  0.605  0.420  0.208-  92 2.15  84 2.18  88 2.18 104 2.44 108 2.45
  12  0.896  0.581  0.792-  93 2.15  85 2.17  89 2.17 103 2.44 105 2.46
  13  0.155  0.006  0.082-  38 1.09
  14  0.351  0.997  0.917-  39 1.09
  15  0.143  0.582  0.089-  40 1.09
  16  0.358  0.414  0.920-  41 1.09
  17  0.150  0.584  0.503-  42 1.09
  18  0.345  0.419  0.493-  43 1.09
  19  0.651  0.996  0.082-  56 1.09
  20  0.852  0.004  0.923-  57 1.09
  21  0.642  0.583  0.083-  58 1.09
  22  0.859  0.418  0.917-  59 1.09
  23  0.649  0.576  0.495-  60 1.09
  24  0.850  0.418  0.503-  61 1.09
  25  0.219  0.229  0.331- 110 0.98
  26  0.070  0.097  0.067-  62 1.38  38 1.40  54 1.44
  27  0.435  0.905  0.930-  63 1.38  39 1.39  55 1.44
  28  0.281  0.428  0.027-  64 1.37  41 1.40  34 1.44
  29  0.221  0.568  0.983-  65 1.38  40 1.40  35 1.44
  30  0.019  0.478  0.411-  66 1.37  42 1.40  51 1.44
  31  0.478  0.520  0.586-  67 1.38  43 1.40  50 1.44
  32  0.065  0.570  0.595-  69 1.38  42 1.39  49 1.44
  33  0.431  0.431  0.401-  68 1.38  43 1.40  48 1.44
  34  0.221  0.476  0.076-  70 1.38  40 1.40  28 1.44
  35  0.280  0.520  0.934-  71 1.38  41 1.39  29 1.44
  36  0.482  0.089  0.022-  72 1.37  39 1.39  44 1.44
  37  0.023  0.912  0.980-  73 1.38  38 1.40  45 1.44
  38  0.091  0.005  0.048-  13 1.09  26 1.40  37 1.40
  39  0.414  0.997  0.951-  14 1.09  27 1.39  36 1.39
  40  0.189  0.547  0.055-  15 1.09  29 1.40  34 1.40
  41  0.312  0.448  0.955-  16 1.09  35 1.39  28 1.40
  42  0.086  0.550  0.503-  17 1.09  32 1.39  30 1.40
  43  0.409  0.452  0.493-  18 1.09  33 1.40  31 1.40
  44  0.566  0.089  0.069-  80 1.38  56 1.40  36 1.44
  45  0.938  0.912  0.934-  81 1.38  57 1.39  37 1.44
  46  0.781  0.431  0.022-  82 1.38  59 1.40  52 1.44
  47  0.720  0.570  0.977-  83 1.38  58 1.40  53 1.44
  48  0.516  0.476  0.402-  84 1.38  60 1.40  33 1.44
  49  0.981  0.523  0.595-  85 1.38  61 1.40  32 1.44
  50  0.563  0.565  0.587-  87 1.38  60 1.39  31 1.44
  51  0.935  0.431  0.410-  86 1.38  61 1.40  30 1.44
  52  0.720  0.478  0.069-  88 1.38  58 1.40  46 1.44
  53  0.780  0.523  0.930-  89 1.38  59 1.40  47 1.44
  54  0.984  0.096  0.023-  90 1.38  57 1.39  26 1.44
  55  0.519  0.904  0.977-  91 1.38  56 1.40  27 1.44
  56  0.587  0.996  0.048-  19 1.09  44 1.40  55 1.40
  57  0.916  0.004  0.955-  20 1.09  45 1.39  54 1.39
  58  0.688  0.549  0.048-  21 1.09  47 1.40  52 1.40
  59  0.812  0.452  0.951-  22 1.09  53 1.40  46 1.40
  60  0.584  0.544  0.495-  23 1.09  50 1.39  48 1.40
  61  0.914  0.452  0.503-  24 1.09  51 1.40  49 1.40
  62  0.118  0.202  0.128-  74 1.33  26 1.38   1 2.11
  63  0.386  0.801  0.865-  75 1.33  27 1.38   2 2.18
  64  0.297  0.362  0.065-  76 1.33  28 1.37   3 2.18
  65  0.204  0.633  0.944-  77 1.33  29 1.38   4 2.21
  66  0.016  0.440  0.307-  96 1.33  30 1.37   5 2.18
  67  0.481  0.557  0.690-  97 1.33  31 1.38   6 2.21
  68  0.382  0.370  0.296-  78 1.33  33 1.38   1 2.12
  69  0.114  0.635  0.699-  79 1.33  32 1.38   2 2.18
  70  0.205  0.437  0.141-  76 1.34  34 1.38   5 2.17
  71  0.296  0.558  0.868-  77 1.33  35 1.38   6 2.22
  72  0.485  0.193  0.060-  92 1.33  36 1.37   3 2.18
  73  0.019  0.808  0.943-  93 1.33  37 1.38   4 2.20
  74  0.067  0.259  0.122-  62 1.33  90 1.33   5 2.14
  75  0.436  0.743  0.873-  63 1.33  91 1.33   6 2.16
  76  0.251  0.370  0.131-  64 1.33  70 1.34   1 2.14
  77  0.250  0.624  0.877-  71 1.33  65 1.33   2 2.16
  78  0.434  0.376  0.240-  68 1.33  84 1.33   3 2.15
  79  0.064  0.627  0.757-  69 1.33  85 1.33   4 2.16
  80  0.615  0.193  0.135-  92 1.33  44 1.38   7 2.19
  81  0.888  0.808  0.871-  93 1.33  45 1.38   8 2.23
  82  0.797  0.365  0.061-  94 1.33  46 1.38   9 2.18
  83  0.704  0.635  0.938-  95 1.33  47 1.38  10 2.17
  84  0.514  0.438  0.299-  78 1.33  48 1.38  11 2.18
  85  0.985  0.561  0.699-  79 1.33  49 1.38  12 2.17
  86  0.886  0.365  0.306-  96 1.33  51 1.38   7 2.19
  87  0.612  0.629  0.691-  97 1.33  50 1.38   8 2.23
  88  0.704  0.439  0.135-  94 1.33  52 1.38  11 2.18
  89  0.796  0.561  0.864-  95 1.33  53 1.38  12 2.17
  90  0.987  0.200  0.060-  74 1.33  54 1.38   9 2.19
  91  0.516  0.800  0.938-  75 1.33  55 1.38  10 2.17
  92  0.564  0.251  0.126-  72 1.33  80 1.33  11 2.15
  93  0.939  0.751  0.879-  81 1.33  73 1.33  12 2.15
  94  0.751  0.373  0.127-  82 1.33  88 1.33   7 2.16
  95  0.750  0.627  0.872-  89 1.33  83 1.33   8 2.15
  96  0.937  0.374  0.249-  66 1.33  86 1.33   9 2.15
  97  0.561  0.621  0.748-  87 1.33  67 1.33  10 2.15
  98  0.211  0.427  0.350-   5 2.40   1 2.53
  99  0.284  0.569  0.652-   6 2.42   2 2.44
 100  0.284  0.148  0.058-   3 2.38   1 2.51
 101  0.216  0.848  0.930-   4 2.42   2 2.43
 102  0.001  0.432  0.082-   5 2.43   9 2.44
 103  0.000  0.579  0.930-   4 2.43  12 2.44
 104  0.711  0.424  0.348-   7 2.44  11 2.44
 105  0.792  0.582  0.652-   8 2.41  12 2.46
 106  0.790  0.152  0.076-   9 2.44   7 2.44
 107  0.708  0.847  0.917-   8 2.41  10 2.46
 108  0.501  0.418  0.067-   3 2.42  11 2.45
 109  0.500  0.568  0.919-   6 2.42  10 2.45
 110  0.251  0.207  0.279-  25 0.98   1 1.81
 

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=    350
   number of dos      NEDOS =    301   number of ions     NIONS =    110
   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  13  36  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 =     583.0000    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 =  0.71E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.97       188.75
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.940305  1.776919 12.029916  0.884174
  Thomas-Fermi vector in A             =   2.067704
 
 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           58
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     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) 
   0.25061449  0.28179613  0.21173558
   0.25010845  0.70871152  0.79186022
   0.39498117  0.28398541  0.07075360
   0.10724889  0.71241498  0.92706712
   0.10610047  0.42709337  0.21566607
   0.39281214  0.57280396  0.78728542
   0.75044959  0.28822802  0.21144537
   0.75003716  0.71169510  0.78732327
   0.89579671  0.29117338  0.07930936
   0.60404025  0.70687764  0.91763283
   0.60519145  0.42003722  0.20821675
   0.89603023  0.58104035  0.79225295
   0.15530390  0.00609168  0.08223909
   0.35056072  0.99749055  0.91686235
   0.14291863  0.58213832  0.08922944
   0.35826942  0.41363579  0.92043954
   0.15028847  0.58364890  0.50268115
   0.34510587  0.41897962  0.49318378
   0.65079919  0.99621665  0.08238657
   0.85157841  0.00366434  0.92333930
   0.64156159  0.58326589  0.08256085
   0.85925347  0.41756607  0.91655163
   0.64867876  0.57604115  0.49480203
   0.84972018  0.41763263  0.50277106
   0.21945394  0.22897198  0.33074576
   0.06962217  0.09703701  0.06747136
   0.43537894  0.90462588  0.92978155
   0.28058703  0.42795420  0.02717750
   0.22062130  0.56795262  0.98274463
   0.01887140  0.47847681  0.41068365
   0.47772105  0.51956412  0.58611817
   0.06516081  0.57036819  0.59506114
   0.43071589  0.43121044  0.40107666
   0.22121751  0.47596291  0.07563754
   0.28026584  0.51977741  0.93438868
   0.48205690  0.08895968  0.02177780
   0.02250945  0.91239122  0.98039690
   0.09093468  0.00504424  0.04822188
   0.41436904  0.99696884  0.95073130
   0.18944508  0.54747514  0.05471776
   0.31193250  0.44842304  0.95526903
   0.08639385  0.54957185  0.50284992
   0.40947907  0.45153563  0.49334545
   0.56593104  0.08893725  0.06948392
   0.93777980  0.91185935  0.93445887
   0.78063308  0.43064128  0.02201202
   0.72013099  0.57008473  0.97706339
   0.51601505  0.47577194  0.40214445
   0.98123632  0.52284569  0.59505404
   0.56250710  0.56526078  0.58672304
   0.93494423  0.43067975  0.41048255
   0.72042698  0.47805797  0.06948471
   0.78030911  0.52262236  0.92956626
   0.98441231  0.09626739  0.02308218
   0.51922981  0.90434777  0.97717301
   0.58691734  0.99645976  0.04835515
   0.91621968  0.00387686  0.95521541
   0.68844150  0.54916261  0.04840405
   0.81235925  0.45161301  0.95071868
   0.58405552  0.54412176  0.49462144
   0.91368820  0.45172704  0.50278998
   0.11849506  0.20183899  0.12816135
   0.38626340  0.80074997  0.86451282
   0.29659262  0.36218215  0.06495959
   0.20428016  0.63313163  0.94383243
   0.01576490  0.44020244  0.30685603
   0.48105748  0.55686804  0.69014531
   0.38216983  0.36978476  0.29612209
   0.11411283  0.63541768  0.69900075
   0.20543194  0.43706754  0.14087078
   0.29596199  0.55786830  0.86844252
   0.48542472  0.19282510  0.05983355
   0.01892040  0.80834083  0.94331667
   0.06691795  0.25854444  0.12185316
   0.43631605  0.74275209  0.87252522
   0.25101185  0.36996698  0.13149722
   0.24994625  0.62404049  0.87716547
   0.43400088  0.37606668  0.23972457
   0.06393136  0.62714255  0.75678546
   0.61481609  0.19298256  0.13460518
   0.88840881  0.80792370  0.87105129
   0.79687398  0.36539610  0.06071129
   0.70376478  0.63514831  0.93813070
   0.51392125  0.43809025  0.29853922
   0.98463446  0.56137681  0.69910012
   0.88628541  0.36531192  0.30639389
   0.61178142  0.62876014  0.69072179
   0.70431170  0.43933266  0.13473846
   0.79626515  0.56110254  0.86405857
   0.98684155  0.19995313  0.06038243
   0.51565396  0.80021187  0.93833179
   0.56448938  0.25055974  0.12575684
   0.93903606  0.75062151  0.87922299
   0.75061091  0.37348918  0.12656912
   0.74990510  0.62684579  0.87210804
   0.93674143  0.37403522  0.24894277
   0.56096117  0.62078391  0.74792687
   0.21126791  0.42717759  0.35041636
   0.28377704  0.56893568  0.65161639
   0.28423654  0.14807233  0.05793928
   0.21553803  0.84826105  0.92961752
   0.00083896  0.43161539  0.08173595
   0.00042308  0.57859884  0.92966799
   0.71146775  0.42391699  0.34811043
   0.79206913  0.58219737  0.65193972
   0.78976605  0.15162749  0.07592538
   0.70811416  0.84730624  0.91683080
   0.50057540  0.41751370  0.06681207
   0.49959423  0.56831743  0.91898216
   0.25108679  0.20680717  0.27947664
 
 position of ions in cartesian coordinates  (Angst):
   2.78955000  2.57595000  2.68488000
  -0.00094000  4.57979000 10.04106000
   5.56533000  3.64012000  0.89718000
  -2.75207000  3.64418000 11.75553000
  -0.01750000  4.67461000  2.73472000
   2.75195000  2.62333000  9.98305000
  11.05550000  2.67225000  2.68120000
   8.28782000  4.65669000  9.98353000
  13.82100000  3.68273000  1.00567000
   5.52177000  3.63217000 11.63590000
   8.29316000  4.62583000  2.64026000
  11.05445000  2.70756000 10.04604000
   2.32956000 -0.51287000  1.04282000
   0.52055000  7.89295000 11.62613000
   0.51359000  7.87040000  1.13146000
   2.25140000 -0.68201000 11.67149000
  -0.51068000  4.86568000  6.37417000
   3.19886000  2.52413000  6.25374000
   7.80478000 13.98341000  1.04469000
  11.55077000 -6.70602000 11.70826000
   8.79206000  7.93573000  1.04690000
  10.55324000 -0.59600000 11.62219000
   7.79108000  4.81197000  6.27426000
  11.53821000  2.43422000  6.37531000
   2.09033000  0.93124000  4.19397000
   0.69925000  0.92686000  0.85556000
   2.14696000  6.43865000 11.78995000
   3.39232000  6.06712000  0.34462000
  -0.62806000  1.12136000 12.46154000
  -2.14372000  3.99926000  5.20761000
   4.86184000  3.31652000  7.43218000
  -2.13988000  3.99492000  7.54558000
   4.83820000  3.37752000  5.08579000
   2.14198000  6.41529000  0.95911000
   0.62701000  0.76999000 11.84837000
   7.68238000  1.14311000  0.27615000
  -4.85611000  6.18180000 12.43177000
   1.35975000 -0.27917000  0.61147000
   1.48581000  7.63736000 12.05560000
   1.47570000  7.61552000  0.69384000
   1.29121000 -0.42764000 12.11314000
  -1.47582000  4.36549000  6.37631000
   4.17522000  2.99963000  6.25579000
   8.94055000  0.79353000  0.88108000
  10.43949000  6.51032000 11.84926000
  11.68558000  6.14428000  0.27912000
   7.65927000  1.19417000 12.38950000
   6.12566000  4.02217000  5.09933000
  13.17199000  3.29915000  7.54549000
   6.13894000  3.98118000  7.43985000
  13.16940000  3.30089000  5.20506000
  10.42574000  6.49101000  0.88109000
   8.91884000  0.84695000 11.78722000
  15.98327000  1.24056000  0.29269000
   3.40632000  6.08763000 12.39089000
   6.83952000 14.23611000  0.61316000
  12.53331000 -6.93627000 12.11246000
   9.75750000  7.68645000  0.61378000
   9.58769000 -0.34762000 12.05544000
   6.80887000  4.34593000  6.27197000
  12.50400000  2.93329000  6.37555000
   1.05194000  2.01706000  1.62513000
   1.80034000  5.39553000 10.96232000
   3.73488000  4.82749000  0.82371000
  -0.97142000  2.36058000 11.96812000
  -1.80262000  4.19896000  3.89104000
   4.52668000  3.10115000  8.75128000
   4.49338000  3.24649000  3.75493000
  -1.79554000  4.18644000  8.86357000
   1.80763000  5.36822000  1.78629000
   0.96407000  1.81050000 11.01215000
   7.34611000  2.38530000  0.75871000
  -4.52569000  4.92976000 11.96158000
   0.05801000  2.89352000  1.54514000
   2.76787000  4.48767000 11.06392000
   2.77422000  4.45436000  1.66743000
  -0.00538000  2.71553000 11.12276000
   5.49074000  3.75135000  3.03979000
  -2.76389000  3.64224000  9.59630000
   9.28329000  1.84021000  1.70684000
  10.08366000  5.45270000 11.04523000
  12.02805000  4.90565000  0.76984000
   7.31587000  2.43185000 11.89582000
   6.48129000  4.22892000  3.78558000
  12.83441000  3.10161000  8.86483000
  12.83121000  3.10580000  3.88518000
   6.49274000  4.14957000  8.75859000
  10.08540000  5.44628000  1.70853000
   9.25792000  1.88995000 10.95656000
  15.63403000  2.48565000  0.76567000
   3.74206000  4.84723000 11.89837000
   8.31469000  2.74803000  1.59464000
  11.05835000  4.55386000 11.14885000
  11.05711000  4.54201000  1.60494000
   8.28581000  2.79363000 11.05863000
  13.80195000  3.65412000  3.15668000
   5.51458000  3.61399000  9.48397000
   1.35276000  3.68935000  4.44340000
   1.33059000  3.55991000  8.26272000
   4.14103000  1.74390000  0.73469000
  -1.33992000  5.61456000 11.78787000
  -1.40431000  5.72131000  1.03644000
  -4.15981000  1.66581000 11.78851000
   9.65710000  3.65849000  4.41416000
   9.71612000  3.75172000  8.26682000
  12.45880000  1.66428000  0.96276000
   6.86067000  5.69419000 11.62573000
   6.95716000  5.62409000  0.84720000
   4.17003000  1.59350000 11.65301000
   2.81740000  0.98204000  3.54386000
 


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


 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   227995. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      43710. kBytes
   fftplans  :       9758. kBytes
   grid      :      30080. kBytes
   one-center:        342. kBytes
   wavefun   :     114105. kBytes
 
     INWAV:  cpu time   14.2128: real time   14.2939
 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          729 (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    0.3995: real time    0.4011
    SETDIJ:  cpu time    0.0253: real time    0.0256
    TRIAL :  cpu time   19.7231: real time   19.8400
    CORREC:  cpu time    6.3512: real time    6.3770
    CHARGE:  cpu time    1.4468: real time    1.4581
    --------------------------------------------
      LOOP:  cpu time   27.9918: real time   28.1477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8200125E+03  (-0.6741365E-06)
 number of electron     583.0000000 magnetization       0.9999994
 augmentation part       88.6971841 magnetization       0.5334007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       577.00827934
  Ewald energy   TEWEN  =     24091.82393364
  -Hartree energ DENC   =    -63444.80466235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2367.36815223
  PAW double counting   =     62195.40128833   -62925.60410056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8316.36284454
  atomic energy  EATOM  =     44635.15740758
  ---------------------------------------------------
  free energy    TOTEN  =      -820.01254633 eV

  energy without entropy =     -820.01254633  energy(sigma->0) =     -820.01254633


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




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


    POTLOK:  cpu time    0.3948: real time    0.3954
    SETDIJ:  cpu time    0.0232: real time    0.0231
    TRIAL :  cpu time   19.5834: real time   19.6897
    CORREC:  cpu time    6.3091: real time    6.3383
    CHARGE:  cpu time    1.4372: real time    1.4429
    --------------------------------------------
      LOOP:  cpu time   27.7488: real time   27.8908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6769842E-06  (-0.4735146E-06)
 number of electron     583.0000000 magnetization       0.9999994
 augmentation part       88.6971885 magnetization       0.5334077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       577.00827934
  Ewald energy   TEWEN  =     24091.82393364
  -Hartree energ DENC   =    -63444.81619106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2367.36837077
  PAW double counting   =     62195.44383547   -62925.64640359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8316.35177915
  atomic energy  EATOM  =     44635.15740758
  ---------------------------------------------------
  free energy    TOTEN  =      -820.01254700 eV

  energy without entropy =     -820.01254700  energy(sigma->0) =     -820.01254700


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


  average scaling for gradient   1.0280


 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 -77.0073       2 -75.9214       3 -75.8537       4 -75.8962       5 -75.9023
       6 -75.9002       7 -75.9391       8 -75.8921       9 -75.9595      10 -75.9527
      11 -75.9525      12 -75.9462      13 -39.3179      14 -39.4759      15 -39.5070
      16 -39.5072      17 -39.5240      18 -39.4364      19 -39.5213      20 -39.5000
      21 -39.5493      22 -39.5465      23 -39.4950      24 -39.5356      25 -41.1699
      26 -57.1083      27 -57.0525      28 -57.0647      29 -57.0487      30 -57.0718
      31 -57.0301      32 -57.0715      33 -57.1058      34 -57.0797      35 -57.0425
      36 -57.0431      37 -57.0300      38 -56.2627      39 -56.2949      40 -56.3195
      41 -56.3114      42 -56.3283      43 -56.2916      44 -57.0578      45 -57.0295
      46 -57.0830      47 -57.0911      48 -57.0763      49 -57.0786      50 -57.0253
      51 -57.0793      52 -57.0833      53 -57.0896      54 -57.0859      55 -57.0637
      56 -56.3157      57 -56.2992      58 -56.3458      59 -56.3438      60 -56.2968
      61 -56.3364      62 -72.0165      63 -71.7800      64 -71.7801      65 -71.7184
      66 -71.7848      67 -71.7019      68 -71.9797      69 -71.7830      70 -71.8021
      71 -71.7136      72 -71.7537      73 -71.7130      74 -72.7440      75 -72.6716
      76 -72.8702      77 -72.6401      78 -72.7224      79 -72.6752      80 -71.7606
      81 -71.6987      82 -71.7930      83 -71.8137      84 -71.8302      85 -71.7902
      86 -71.7818      87 -71.6937      88 -71.7934      89 -71.8126      90 -71.8505
      91 -71.7852      92 -72.6635      93 -72.6307      94 -72.6862      95 -72.6966
      96 -72.6849      97 -72.6263      98 -96.6421      99 -96.7387     100 -96.5668
     101 -96.7119     102 -96.7409     103 -96.7234     104 -96.7396     105 -96.7443
     106 -96.7490     107 -96.7456     108 -96.7340     109 -96.7365     110 -76.9127
 
 
 
 E-fermi :  -1.2261     XC(G=0):  -4.7834     alpha+bet : -3.8682


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.5990      1.00000
      2     -51.5678      1.00000
      3     -51.5675      1.00000
      4     -51.5660      1.00000
      5     -51.5614      1.00000
      6     -51.5209      1.00000
      7     -51.4551      1.00000
      8     -51.4185      1.00000
      9     -51.4131      1.00000
     10     -51.4130      1.00000
     11     -51.4111      1.00000
     12     -51.3952      1.00000
     13     -51.3749      1.00000
     14     -51.3700      1.00000
     15     -51.3693      1.00000
     16     -51.3679      1.00000
     17     -51.3421      1.00000
     18     -51.3199      1.00000
     19     -48.7876      1.00000
     20     -48.2870      1.00000
     21     -47.6853      1.00000
     22     -46.9456      1.00000
     23     -46.9381      1.00000
     24     -46.9319      1.00000
     25     -46.9277      1.00000
     26     -46.9060      1.00000
     27     -46.8156      1.00000
     28     -46.8105      1.00000
     29     -46.8089      1.00000
     30     -46.8032      1.00000
     31     -46.7919      1.00000
     32     -46.7850      1.00000
     33     -46.7843      1.00000
     34     -46.7782      1.00000
     35     -46.7782      1.00000
     36     -46.7515      1.00000
     37     -24.8452      1.00000
     38     -24.8136      1.00000
     39     -24.7507      1.00000
     40     -24.7447      1.00000
     41     -24.7315      1.00000
     42     -24.7181      1.00000
     43     -24.7141      1.00000
     44     -24.6955      1.00000
     45     -24.6824      1.00000
     46     -24.6435      1.00000
     47     -24.6373      1.00000
     48     -24.6287      1.00000
     49     -20.6506      1.00000
     50     -19.6181      1.00000
     51     -19.5992      1.00000
     52     -19.5806      1.00000
     53     -19.5750      1.00000
     54     -19.5658      1.00000
     55     -19.5352      1.00000
     56     -19.4826      1.00000
     57     -19.4745      1.00000
     58     -19.4542      1.00000
     59     -19.4472      1.00000
     60     -19.4411      1.00000
     61     -19.4087      1.00000
     62     -18.9328      1.00000
     63     -18.9181      1.00000
     64     -18.9052      1.00000
     65     -18.8942      1.00000
     66     -18.8842      1.00000
     67     -18.8759      1.00000
     68     -17.0339      1.00000
     69     -17.0084      1.00000
     70     -17.0068      1.00000
     71     -16.9820      1.00000
     72     -16.9763      1.00000
     73     -16.9567      1.00000
     74     -16.4252      1.00000
     75     -16.3776      1.00000
     76     -16.3687      1.00000
     77     -16.3594      1.00000
     78     -16.3439      1.00000
     79     -16.3196      1.00000
     80     -16.3058      1.00000
     81     -16.2862      1.00000
     82     -16.2740      1.00000
     83     -16.2722      1.00000
     84     -16.2120      1.00000
     85     -16.1510      1.00000
     86     -15.9469      1.00000
     87     -15.9357      1.00000
     88     -15.9129      1.00000
     89     -15.9036      1.00000
     90     -15.8950      1.00000
     91     -15.8687      1.00000
     92     -14.5725      1.00000
     93     -14.5480      1.00000
     94     -14.5377      1.00000
     95     -14.5158      1.00000
     96     -14.5091      1.00000
     97     -14.4975      1.00000
     98     -13.0615      1.00000
     99     -13.0511      1.00000
    100     -13.0366      1.00000
    101     -13.0244      1.00000
    102     -13.0086      1.00000
    103     -12.9658      1.00000
    104     -12.1167      1.00000
    105     -12.1118      1.00000
    106     -12.0818      1.00000
    107     -12.0785      1.00000
    108     -12.0548      1.00000
    109     -12.0388      1.00000
    110     -11.3303      1.00000
    111     -11.3225      1.00000
    112     -11.3140      1.00000
    113     -11.2891      1.00000
    114     -11.2860      1.00000
    115     -11.2746      1.00000
    116     -11.2649      1.00000
    117     -11.2537      1.00000
    118     -11.2422      1.00000
    119     -11.2314      1.00000
    120     -11.2285      1.00000
    121     -11.1829      1.00000
    122     -10.4176      1.00000
    123     -10.3000      1.00000
    124     -10.2679      1.00000
    125     -10.1721      1.00000
    126     -10.1210      1.00000
    127     -10.1184      1.00000
    128      -9.4034      1.00000
    129      -9.2406      1.00000
    130      -9.1786      1.00000
    131      -9.1770      1.00000
    132      -9.1624      1.00000
    133      -9.1163      1.00000
    134      -9.0743      1.00000
    135      -9.0398      1.00000
    136      -8.9934      1.00000
    137      -8.9865      1.00000
    138      -8.9131      1.00000
    139      -8.8930      1.00000
    140      -8.8028      1.00000
    141      -8.7876      1.00000
    142      -8.7479      1.00000
    143      -8.7357      1.00000
    144      -8.6609      1.00000
    145      -8.5462      1.00000
    146      -8.3474      1.00000
    147      -8.3288      1.00000
    148      -8.3055      1.00000
    149      -8.2942      1.00000
    150      -8.2710      1.00000
    151      -8.2484      1.00000
    152      -8.1208      1.00000
    153      -8.0895      1.00000
    154      -8.0807      1.00000
    155      -8.0733      1.00000
    156      -8.0655      1.00000
    157      -8.0369      1.00000
    158      -8.0168      1.00000
    159      -7.3502      1.00000
    160      -7.1607      1.00000
    161      -7.1584      1.00000
    162      -7.1259      1.00000
    163      -6.9541      1.00000
    164      -6.9330      1.00000
    165      -6.8824      1.00000
    166      -6.8435      1.00000
    167      -6.8404      1.00000
    168      -6.7915      1.00000
    169      -6.6766      1.00000
    170      -6.6333      1.00000
    171      -6.5309      1.00000
    172      -6.5283      1.00000
    173      -6.4278      1.00000
    174      -6.4163      1.00000
    175      -6.2460      1.00000
    176      -6.2342      1.00000
    177      -6.1757      1.00000
    178      -6.1422      1.00000
    179      -6.0661      1.00000
    180      -6.0550      1.00000
    181      -6.0485      1.00000
    182      -6.0333      1.00000
    183      -6.0233      1.00000
    184      -5.9854      1.00000
    185      -5.9755      1.00000
    186      -5.9074      1.00000
    187      -5.8883      1.00000
    188      -5.8606      1.00000
    189      -5.8261      1.00000
    190      -5.8157      1.00000
    191      -5.7772      1.00000
    192      -5.7677      1.00000
    193      -5.7471      1.00000
    194      -5.6957      1.00000
    195      -5.6928      1.00000
    196      -5.6711      1.00000
    197      -5.6290      1.00000
    198      -5.6100      1.00000
    199      -5.5765      1.00000
    200      -5.5573      1.00000
    201      -5.5535      1.00000
    202      -5.5357      1.00000
    203      -5.5303      1.00000
    204      -5.4909      1.00000
    205      -5.4551      1.00000
    206      -5.3919      1.00000
    207      -5.3749      1.00000
    208      -5.3639      1.00000
    209      -5.2956      1.00000
    210      -5.2823      1.00000
    211      -5.2719      1.00000
    212      -5.2684      1.00000
    213      -5.2408      1.00000
    214      -5.2143      1.00000
    215      -5.2023      1.00000
    216      -5.1232      1.00000
    217      -5.1075      1.00000
    218      -5.0951      1.00000
    219      -5.0885      1.00000
    220      -5.0693      1.00000
    221      -5.0160      1.00000
    222      -5.0011      1.00000
    223      -4.9957      1.00000
    224      -4.9484      1.00000
    225      -4.9222      1.00000
    226      -4.8987      1.00000
    227      -4.8770      1.00000
    228      -4.8592      1.00000
    229      -4.7649      1.00000
    230      -4.7553      1.00000
    231      -4.7510      1.00000
    232      -4.7456      1.00000
    233      -4.6975      1.00000
    234      -4.6573      1.00000
    235      -4.6487      1.00000
    236      -4.5532      1.00000
    237      -4.5252      1.00000
    238      -4.3616      1.00000
    239      -4.3552      1.00000
    240      -4.3205      1.00000
    241      -4.3148      1.00000
    242      -4.2750      1.00000
    243      -4.2594      1.00000
    244      -4.2224      1.00000
    245      -4.2142      1.00000
    246      -4.1861      1.00000
    247      -4.1369      1.00000
    248      -4.1058      1.00000
    249      -4.0699      1.00000
    250      -4.0130      1.00000
    251      -3.9416      1.00000
    252      -3.9399      1.00000
    253      -3.8415      1.00000
    254      -3.7498      1.00000
    255      -3.7465      1.00000
    256      -3.6268      1.00000
    257      -3.5148      1.00000
    258      -3.4627      1.00000
    259      -3.4041      1.00000
    260      -3.3855      1.00000
    261      -3.3754      1.00000
    262      -3.3537      1.00000
    263      -3.3422      1.00000
    264      -3.3150      1.00000
    265      -3.3020      1.00000
    266      -3.2892      1.00000
    267      -3.2846      1.00000
    268      -3.2595      1.00000
    269      -3.2370      1.00000
    270      -3.2164      1.00000
    271      -3.1998      1.00000
    272      -3.1856      1.00000
    273      -3.1691      1.00000
    274      -3.1055      1.00000
    275      -2.7394      1.00000
    276      -2.7114      1.00000
    277      -2.6897      1.00000
    278      -2.6574      1.00000
    279      -2.5743      1.00000
    280      -2.5411      1.00000
    281      -2.4504      1.00000
    282      -2.4260      1.00000
    283      -2.4127      1.00000
    284      -2.3701      1.00000
    285      -2.3151      1.00000
    286      -2.2880      1.00000
    287      -1.6338      1.00000
    288      -1.5595      1.00000
    289      -1.4942      1.00000
    290      -1.4841      1.00000
    291      -1.4296      1.00000
    292      -1.3140      1.00000
    293      -0.5642      0.00000
    294      -0.5129      0.00000
    295      -0.3265      0.00000
    296      -0.2878      0.00000
    297      -0.2769      0.00000
    298      -0.2425      0.00000
    299      -0.2002      0.00000
    300      -0.1398      0.00000
    301       0.0182      0.00000
    302       0.2463      0.00000
    303       0.3267      0.00000
    304       0.3512      0.00000
    305       0.3589      0.00000
    306       0.3732      0.00000
    307       0.3869      0.00000
    308       0.4287      0.00000
    309       0.4791      0.00000
    310       0.4905      0.00000
    311       0.5250      0.00000
    312       0.5462      0.00000
    313       0.6375      0.00000
    314       0.6411      0.00000
    315       0.7152      0.00000
    316       0.7605      0.00000
    317       0.8059      0.00000
    318       0.8192      0.00000
    319       0.8817      0.00000
    320       0.9134      0.00000
    321       0.9340      0.00000
    322       0.9771      0.00000
    323       1.1710      0.00000
    324       1.5402      0.00000
    325       1.5570      0.00000
    326       1.5784      0.00000
    327       1.5921      0.00000
    328       1.6283      0.00000
    329       1.7017      0.00000
    330       1.7867      0.00000
    331       1.8042      0.00000
    332       1.8180      0.00000
    333       1.9197      0.00000
    334       2.0234      0.00000
    335       2.1999      0.00000
    336       2.2873      0.00000
    337       2.3379      0.00000
    338       2.4092      0.00000
    339       2.4252      0.00000
    340       2.4773      0.00000
    341       2.4944      0.00000
    342       2.5798      0.00000
    343       2.6283      0.00000
    344       2.6941      0.00000
    345       2.7284      0.00000
    346       2.7309      0.00000
    347       2.7447      0.00000
    348       2.7572      0.00000
    349       2.7792      0.00000
    350       2.8111      0.00000

 k-point     2 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.5990      1.00000
      2     -51.5678      1.00000
      3     -51.5675      1.00000
      4     -51.5660      1.00000
      5     -51.5614      1.00000
      6     -51.5209      1.00000
      7     -51.4551      1.00000
      8     -51.4185      1.00000
      9     -51.4131      1.00000
     10     -51.4130      1.00000
     11     -51.4111      1.00000
     12     -51.3952      1.00000
     13     -51.3749      1.00000
     14     -51.3700      1.00000
     15     -51.3693      1.00000
     16     -51.3679      1.00000
     17     -51.3421      1.00000
     18     -51.3199      1.00000
     19     -48.7876      1.00000
     20     -48.2870      1.00000
     21     -47.6853      1.00000
     22     -46.9456      1.00000
     23     -46.9381      1.00000
     24     -46.9319      1.00000
     25     -46.9277      1.00000
     26     -46.9060      1.00000
     27     -46.8156      1.00000
     28     -46.8105      1.00000
     29     -46.8089      1.00000
     30     -46.8032      1.00000
     31     -46.7919      1.00000
     32     -46.7850      1.00000
     33     -46.7843      1.00000
     34     -46.7782      1.00000
     35     -46.7782      1.00000
     36     -46.7515      1.00000
     37     -24.8451      1.00000
     38     -24.8136      1.00000
     39     -24.7499      1.00000
     40     -24.7457      1.00000
     41     -24.7316      1.00000
     42     -24.7236      1.00000
     43     -24.7057      1.00000
     44     -24.6983      1.00000
     45     -24.6820      1.00000
     46     -24.6437      1.00000
     47     -24.6373      1.00000
     48     -24.6288      1.00000
     49     -20.6506      1.00000
     50     -19.6168      1.00000
     51     -19.5994      1.00000
     52     -19.5808      1.00000
     53     -19.5736      1.00000
     54     -19.5601      1.00000
     55     -19.5510      1.00000
     56     -19.4822      1.00000
     57     -19.4637      1.00000
     58     -19.4526      1.00000
     59     -19.4454      1.00000
     60     -19.4413      1.00000
     61     -19.4151      1.00000
     62     -18.9321      1.00000
     63     -18.9171      1.00000
     64     -18.9047      1.00000
     65     -18.8940      1.00000
     66     -18.8849      1.00000
     67     -18.8780      1.00000
     68     -17.0241      1.00000
     69     -17.0228      1.00000
     70     -16.9925      1.00000
     71     -16.9869      1.00000
     72     -16.9725      1.00000
     73     -16.9654      1.00000
     74     -16.4080      1.00000
     75     -16.3901      1.00000
     76     -16.3711      1.00000
     77     -16.3652      1.00000
     78     -16.3372      1.00000
     79     -16.3209      1.00000
     80     -16.3046      1.00000
     81     -16.2830      1.00000
     82     -16.2805      1.00000
     83     -16.2738      1.00000
     84     -16.2085      1.00000
     85     -16.1499      1.00000
     86     -15.9495      1.00000
     87     -15.9335      1.00000
     88     -15.9173      1.00000
     89     -15.9068      1.00000
     90     -15.8894      1.00000
     91     -15.8705      1.00000
     92     -14.5618      1.00000
     93     -14.5558      1.00000
     94     -14.5284      1.00000
     95     -14.5181      1.00000
     96     -14.5087      1.00000
     97     -14.5050      1.00000
     98     -13.0603      1.00000
     99     -13.0439      1.00000
    100     -13.0262      1.00000
    101     -13.0224      1.00000
    102     -13.0089      1.00000
    103     -12.9900      1.00000
    104     -12.1204      1.00000
    105     -12.1067      1.00000
    106     -12.0828      1.00000
    107     -12.0758      1.00000
    108     -12.0523      1.00000
    109     -12.0453      1.00000
    110     -11.3346      1.00000
    111     -11.3104      1.00000
    112     -11.3005      1.00000
    113     -11.2830      1.00000
    114     -11.2765      1.00000
    115     -11.2700      1.00000
    116     -11.2624      1.00000
    117     -11.2516      1.00000
    118     -11.2491      1.00000
    119     -11.2337      1.00000
    120     -11.2281      1.00000
    121     -11.2139      1.00000
    122     -10.3531      1.00000
    123     -10.3204      1.00000
    124     -10.2431      1.00000
    125     -10.2341      1.00000
    126     -10.1745      1.00000
    127     -10.1221      1.00000
    128      -9.2546      1.00000
    129      -9.2240      1.00000
    130      -9.2066      1.00000
    131      -9.1696      1.00000
    132      -9.1576      1.00000
    133      -9.1216      1.00000
    134      -9.0791      1.00000
    135      -9.0558      1.00000
    136      -9.0289      1.00000
    137      -9.0003      1.00000
    138      -8.9158      1.00000
    139      -8.9002      1.00000
    140      -8.8494      1.00000
    141      -8.7772      1.00000
    142      -8.7285      1.00000
    143      -8.7097      1.00000
    144      -8.6487      1.00000
    145      -8.6108      1.00000
    146      -8.3471      1.00000
    147      -8.3283      1.00000
    148      -8.3047      1.00000
    149      -8.2953      1.00000
    150      -8.2712      1.00000
    151      -8.2487      1.00000
    152      -8.1182      1.00000
    153      -8.0903      1.00000
    154      -8.0779      1.00000
    155      -8.0641      1.00000
    156      -8.0502      1.00000
    157      -8.0456      1.00000
    158      -8.0334      1.00000
    159      -7.2118      1.00000
    160      -7.1657      1.00000
    161      -7.1521      1.00000
    162      -7.1216      1.00000
    163      -7.0802      1.00000
    164      -6.9797      1.00000
    165      -6.8714      1.00000
    166      -6.8394      1.00000
    167      -6.8101      1.00000
    168      -6.7373      1.00000
    169      -6.6875      1.00000
    170      -6.6716      1.00000
    171      -6.5563      1.00000
    172      -6.5330      1.00000
    173      -6.4235      1.00000
    174      -6.4030      1.00000
    175      -6.2469      1.00000
    176      -6.2296      1.00000
    177      -6.2114      1.00000
    178      -6.1130      1.00000
    179      -6.0848      1.00000
    180      -6.0521      1.00000
    181      -6.0394      1.00000
    182      -6.0227      1.00000
    183      -5.9958      1.00000
    184      -5.9744      1.00000
    185      -5.9499      1.00000
    186      -5.9184      1.00000
    187      -5.8945      1.00000
    188      -5.8821      1.00000
    189      -5.8509      1.00000
    190      -5.8178      1.00000
    191      -5.7801      1.00000
    192      -5.7625      1.00000
    193      -5.7289      1.00000
    194      -5.7114      1.00000
    195      -5.6880      1.00000
    196      -5.6685      1.00000
    197      -5.6457      1.00000
    198      -5.6150      1.00000
    199      -5.5911      1.00000
    200      -5.5492      1.00000
    201      -5.5384      1.00000
    202      -5.5243      1.00000
    203      -5.5222      1.00000
    204      -5.5105      1.00000
    205      -5.4745      1.00000
    206      -5.4251      1.00000
    207      -5.3843      1.00000
    208      -5.3139      1.00000
    209      -5.2932      1.00000
    210      -5.2708      1.00000
    211      -5.2632      1.00000
    212      -5.2467      1.00000
    213      -5.2320      1.00000
    214      -5.2163      1.00000
    215      -5.1813      1.00000
    216      -5.1312      1.00000
    217      -5.1101      1.00000
    218      -5.0873      1.00000
    219      -5.0777      1.00000
    220      -5.0598      1.00000
    221      -5.0500      1.00000
    222      -5.0047      1.00000
    223      -4.9822      1.00000
    224      -4.9478      1.00000
    225      -4.9321      1.00000
    226      -4.8896      1.00000
    227      -4.8707      1.00000
    228      -4.8501      1.00000
    229      -4.8010      1.00000
    230      -4.7806      1.00000
    231      -4.7456      1.00000
    232      -4.7412      1.00000
    233      -4.7311      1.00000
    234      -4.6671      1.00000
    235      -4.6258      1.00000
    236      -4.5558      1.00000
    237      -4.5178      1.00000
    238      -4.3847      1.00000
    239      -4.3460      1.00000
    240      -4.3289      1.00000
    241      -4.3140      1.00000
    242      -4.2917      1.00000
    243      -4.2669      1.00000
    244      -4.2330      1.00000
    245      -4.2163      1.00000
    246      -4.2038      1.00000
    247      -4.1354      1.00000
    248      -4.1161      1.00000
    249      -4.0180      1.00000
    250      -4.0033      1.00000
    251      -3.8977      1.00000
    252      -3.8343      1.00000
    253      -3.8228      1.00000
    254      -3.7997      1.00000
    255      -3.7497      1.00000
    256      -3.6253      1.00000
    257      -3.5610      1.00000
    258      -3.4384      1.00000
    259      -3.4232      1.00000
    260      -3.4090      1.00000
    261      -3.3993      1.00000
    262      -3.3805      1.00000
    263      -3.3420      1.00000
    264      -3.3061      1.00000
    265      -3.3007      1.00000
    266      -3.2922      1.00000
    267      -3.2867      1.00000
    268      -3.2446      1.00000
    269      -3.2372      1.00000
    270      -3.2086      1.00000
    271      -3.2084      1.00000
    272      -3.1920      1.00000
    273      -3.1602      1.00000
    274      -3.1030      1.00000
    275      -2.7344      1.00000
    276      -2.7074      1.00000
    277      -2.6872      1.00000
    278      -2.6289      1.00000
    279      -2.5963      1.00000
    280      -2.5498      1.00000
    281      -2.4591      1.00000
    282      -2.4174      1.00000
    283      -2.4068      1.00000
    284      -2.3719      1.00000
    285      -2.3327      1.00000
    286      -2.2737      1.00000
    287      -1.6127      1.00000
    288      -1.5823      1.00000
    289      -1.4941      1.00000
    290      -1.4855      1.00000
    291      -1.4300      1.00000
    292      -1.3091      1.00000
    293      -0.5543      0.00000
    294      -0.5178      0.00000
    295      -0.3503      0.00000
    296      -0.3089      0.00000
    297      -0.2575      0.00000
    298      -0.2347      0.00000
    299      -0.2180      0.00000
    300      -0.1140      0.00000
    301       0.0392      0.00000
    302       0.2502      0.00000
    303       0.3288      0.00000
    304       0.3549      0.00000
    305       0.3632      0.00000
    306       0.3696      0.00000
    307       0.4031      0.00000
    308       0.4128      0.00000
    309       0.4563      0.00000
    310       0.4795      0.00000
    311       0.4910      0.00000
    312       0.6230      0.00000
    313       0.6342      0.00000
    314       0.6603      0.00000
    315       0.6885      0.00000
    316       0.7040      0.00000
    317       0.8079      0.00000
    318       0.8279      0.00000
    319       0.8925      0.00000
    320       0.9150      0.00000
    321       0.9393      0.00000
    322       0.9786      0.00000
    323       1.1708      0.00000
    324       1.5481      0.00000
    325       1.5653      0.00000
    326       1.5742      0.00000
    327       1.5932      0.00000
    328       1.6245      0.00000
    329       1.7005      0.00000
    330       1.7427      0.00000
    331       1.8099      0.00000
    332       1.8410      0.00000
    333       1.9265      0.00000
    334       2.0288      0.00000
    335       2.2614      0.00000
    336       2.3035      0.00000
    337       2.3597      0.00000
    338       2.3768      0.00000
    339       2.4105      0.00000
    340       2.4488      0.00000
    341       2.4945      0.00000
    342       2.5042      0.00000
    343       2.6908      0.00000
    344       2.7103      0.00000
    345       2.7113      0.00000
    346       2.7276      0.00000
    347       2.7417      0.00000
    348       2.7478      0.00000
    349       2.7584      0.00000
    350       2.7771      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -51.5990      1.00000
      2     -51.5678      1.00000
      3     -51.5675      1.00000
      4     -51.5660      1.00000
      5     -51.5614      1.00000
      6     -51.5209      1.00000
      7     -51.4551      1.00000
      8     -51.4185      1.00000
      9     -51.4131      1.00000
     10     -51.4130      1.00000
     11     -51.4111      1.00000
     12     -51.3952      1.00000
     13     -51.3749      1.00000
     14     -51.3700      1.00000
     15     -51.3693      1.00000
     16     -51.3679      1.00000
     17     -51.3421      1.00000
     18     -51.3199      1.00000
     19     -48.7876      1.00000
     20     -48.2870      1.00000
     21     -47.6853      1.00000
     22     -46.9456      1.00000
     23     -46.9381      1.00000
     24     -46.9319      1.00000
     25     -46.9277      1.00000
     26     -46.9060      1.00000
     27     -46.8156      1.00000
     28     -46.8105      1.00000
     29     -46.8089      1.00000
     30     -46.8032      1.00000
     31     -46.7919      1.00000
     32     -46.7850      1.00000
     33     -46.7843      1.00000
     34     -46.7782      1.00000
     35     -46.7782      1.00000
     36     -46.7515      1.00000
     37     -24.8451      1.00000
     38     -24.8135      1.00000
     39     -24.7491      1.00000
     40     -24.7454      1.00000
     41     -24.7360      1.00000
     42     -24.7186      1.00000
     43     -24.7059      1.00000
     44     -24.7005      1.00000
     45     -24.6813      1.00000
     46     -24.6436      1.00000
     47     -24.6374      1.00000
     48     -24.6288      1.00000
     49     -20.6506      1.00000
     50     -19.6180      1.00000
     51     -19.5965      1.00000
     52     -19.5793      1.00000
     53     -19.5753      1.00000
     54     -19.5649      1.00000
     55     -19.5478      1.00000
     56     -19.4790      1.00000
     57     -19.4665      1.00000
     58     -19.4558      1.00000
     59     -19.4472      1.00000
     60     -19.4352      1.00000
     61     -19.4164      1.00000
     62     -18.9321      1.00000
     63     -18.9172      1.00000
     64     -18.9049      1.00000
     65     -18.8935      1.00000
     66     -18.8853      1.00000
     67     -18.8779      1.00000
     68     -17.0249      1.00000
     69     -17.0224      1.00000
     70     -16.9931      1.00000
     71     -16.9840      1.00000
     72     -16.9754      1.00000
     73     -16.9645      1.00000
     74     -16.4094      1.00000
     75     -16.3868      1.00000
     76     -16.3742      1.00000
     77     -16.3615      1.00000
     78     -16.3424      1.00000
     79     -16.3191      1.00000
     80     -16.3027      1.00000
     81     -16.2897      1.00000
     82     -16.2770      1.00000
     83     -16.2685      1.00000
     84     -16.2128      1.00000
     85     -16.1490      1.00000
     86     -15.9510      1.00000
     87     -15.9350      1.00000
     88     -15.9147      1.00000
     89     -15.9047      1.00000
     90     -15.8877      1.00000
     91     -15.8735      1.00000
     92     -14.5615      1.00000
     93     -14.5563      1.00000
     94     -14.5279      1.00000
     95     -14.5181      1.00000
     96     -14.5099      1.00000
     97     -14.5041      1.00000
     98     -13.0600      1.00000
     99     -13.0431      1.00000
    100     -13.0308      1.00000
    101     -13.0186      1.00000
    102     -13.0095      1.00000
    103     -12.9899      1.00000
    104     -12.1243      1.00000
    105     -12.0966      1.00000
    106     -12.0870      1.00000
    107     -12.0786      1.00000
    108     -12.0524      1.00000
    109     -12.0443      1.00000
    110     -11.3366      1.00000
    111     -11.3122      1.00000
    112     -11.2991      1.00000
    113     -11.2825      1.00000
    114     -11.2708      1.00000
    115     -11.2693      1.00000
    116     -11.2587      1.00000
    117     -11.2540      1.00000
    118     -11.2521      1.00000
    119     -11.2387      1.00000
    120     -11.2256      1.00000
    121     -11.2142      1.00000
    122     -10.3514      1.00000
    123     -10.3217      1.00000
    124     -10.2432      1.00000
    125     -10.2348      1.00000
    126     -10.1757      1.00000
    127     -10.1206      1.00000
    128      -9.2588      1.00000
    129      -9.2175      1.00000
    130      -9.1963      1.00000
    131      -9.1757      1.00000
    132      -9.1676      1.00000
    133      -9.1100      1.00000
    134      -9.0771      1.00000
    135      -9.0605      1.00000
    136      -9.0336      1.00000
    137      -9.0053      1.00000
    138      -8.9176      1.00000
    139      -8.8951      1.00000
    140      -8.8470      1.00000
    141      -8.7786      1.00000
    142      -8.7277      1.00000
    143      -8.7135      1.00000
    144      -8.6444      1.00000
    145      -8.6131      1.00000
    146      -8.3464      1.00000
    147      -8.3288      1.00000
    148      -8.3043      1.00000
    149      -8.2950      1.00000
    150      -8.2716      1.00000
    151      -8.2489      1.00000
    152      -8.1180      1.00000
    153      -8.0906      1.00000
    154      -8.0768      1.00000
    155      -8.0630      1.00000
    156      -8.0492      1.00000
    157      -8.0460      1.00000
    158      -8.0343      1.00000
    159      -7.2216      1.00000
    160      -7.1592      1.00000
    161      -7.1486      1.00000
    162      -7.1203      1.00000
    163      -7.0719      1.00000
    164      -6.9790      1.00000
    165      -6.8900      1.00000
    166      -6.8453      1.00000
    167      -6.8073      1.00000
    168      -6.7482      1.00000
    169      -6.6927      1.00000
    170      -6.6429      1.00000
    171      -6.5580      1.00000
    172      -6.5355      1.00000
    173      -6.4210      1.00000
    174      -6.4019      1.00000
    175      -6.2420      1.00000
    176      -6.2367      1.00000
    177      -6.2059      1.00000
    178      -6.1106      1.00000
    179      -6.0841      1.00000
    180      -6.0536      1.00000
    181      -6.0380      1.00000
    182      -6.0294      1.00000
    183      -5.9956      1.00000
    184      -5.9720      1.00000
    185      -5.9513      1.00000
    186      -5.9131      1.00000
    187      -5.8987      1.00000
    188      -5.8746      1.00000
    189      -5.8490      1.00000
    190      -5.8264      1.00000
    191      -5.7782      1.00000
    192      -5.7686      1.00000
    193      -5.7347      1.00000
    194      -5.7094      1.00000
    195      -5.6895      1.00000
    196      -5.6671      1.00000
    197      -5.6410      1.00000
    198      -5.6167      1.00000
    199      -5.5950      1.00000
    200      -5.5469      1.00000
    201      -5.5423      1.00000
    202      -5.5309      1.00000
    203      -5.5206      1.00000
    204      -5.5069      1.00000
    205      -5.4820      1.00000
    206      -5.4285      1.00000
    207      -5.3709      1.00000
    208      -5.3174      1.00000
    209      -5.2893      1.00000
    210      -5.2761      1.00000
    211      -5.2547      1.00000
    212      -5.2351      1.00000
    213      -5.2224      1.00000
    214      -5.2202      1.00000
    215      -5.1850      1.00000
    216      -5.1293      1.00000
    217      -5.1040      1.00000
    218      -5.1010      1.00000
    219      -5.0801      1.00000
    220      -5.0608      1.00000
    221      -5.0547      1.00000
    222      -5.0019      1.00000
    223      -4.9795      1.00000
    224      -4.9500      1.00000
    225      -4.9274      1.00000
    226      -4.8888      1.00000
    227      -4.8772      1.00000
    228      -4.8644      1.00000
    229      -4.8168      1.00000
    230      -4.7651      1.00000
    231      -4.7479      1.00000
    232      -4.7397      1.00000
    233      -4.7034      1.00000
    234      -4.6650      1.00000
    235      -4.6399      1.00000
    236      -4.5541      1.00000
    237      -4.5229      1.00000
    238      -4.3860      1.00000
    239      -4.3535      1.00000
    240      -4.3218      1.00000
    241      -4.3172      1.00000
    242      -4.2853      1.00000
    243      -4.2682      1.00000
    244      -4.2311      1.00000
    245      -4.2100      1.00000
    246      -4.2057      1.00000
    247      -4.1449      1.00000
    248      -4.1025      1.00000
    249      -4.0230      1.00000
    250      -4.0116      1.00000
    251      -3.8920      1.00000
    252      -3.8364      1.00000
    253      -3.8244      1.00000
    254      -3.7965      1.00000
    255      -3.7462      1.00000
    256      -3.6277      1.00000
    257      -3.5618      1.00000
    258      -3.4433      1.00000
    259      -3.4156      1.00000
    260      -3.4067      1.00000
    261      -3.4053      1.00000
    262      -3.3800      1.00000
    263      -3.3440      1.00000
    264      -3.3079      1.00000
    265      -3.3009      1.00000
    266      -3.2908      1.00000
    267      -3.2795      1.00000
    268      -3.2532      1.00000
    269      -3.2362      1.00000
    270      -3.2170      1.00000
    271      -3.2058      1.00000
    272      -3.1741      1.00000
    273      -3.1678      1.00000
    274      -3.1047      1.00000
    275      -2.7364      1.00000
    276      -2.7092      1.00000
    277      -2.6838      1.00000
    278      -2.6181      1.00000
    279      -2.5995      1.00000
    280      -2.5609      1.00000
    281      -2.4556      1.00000
    282      -2.4193      1.00000
    283      -2.4024      1.00000
    284      -2.3780      1.00000
    285      -2.3250      1.00000
    286      -2.2775      1.00000
    287      -1.6130      1.00000
    288      -1.5829      1.00000
    289      -1.4962      1.00000
    290      -1.4856      1.00000
    291      -1.4247      1.00000
    292      -1.3115      1.00000
    293      -0.5569      0.00000
    294      -0.5146      0.00000
    295      -0.3505      0.00000
    296      -0.3102      0.00000
    297      -0.2536      0.00000
    298      -0.2321      0.00000
    299      -0.2220      0.00000
    300      -0.1136      0.00000
    301       0.0348      0.00000
    302       0.2508      0.00000
    303       0.3281      0.00000
    304       0.3576      0.00000
    305       0.3633      0.00000
    306       0.3699      0.00000
    307       0.4003      0.00000
    308       0.4145      0.00000
    309       0.4556      0.00000
    310       0.4809      0.00000
    311       0.4895      0.00000
    312       0.6274      0.00000
    313       0.6292      0.00000
    314       0.6666      0.00000
    315       0.6863      0.00000
    316       0.7059      0.00000
    317       0.8092      0.00000
    318       0.8227      0.00000
    319       0.8934      0.00000
    320       0.9139      0.00000
    321       0.9396      0.00000
    322       0.9787      0.00000
    323       1.1700      0.00000
    324       1.5432      0.00000
    325       1.5717      0.00000
    326       1.5770      0.00000
    327       1.5904      0.00000
    328       1.6226      0.00000
    329       1.7003      0.00000
    330       1.7451      0.00000
    331       1.8061      0.00000
    332       1.8448      0.00000
    333       1.9248      0.00000
    334       2.0286      0.00000
    335       2.2408      0.00000
    336       2.3291      0.00000
    337       2.3651      0.00000
    338       2.3740      0.00000
    339       2.4050      0.00000
    340       2.4440      0.00000
    341       2.4960      0.00000
    342       2.5041      0.00000
    343       2.6785      0.00000
    344       2.6994      0.00000
    345       2.7278      0.00000
    346       2.7311      0.00000
    347       2.7349      0.00000
    348       2.7512      0.00000
    349       2.7639      0.00000
    350       2.7804      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.5990      1.00000
      2     -51.5678      1.00000
      3     -51.5675      1.00000
      4     -51.5660      1.00000
      5     -51.5614      1.00000
      6     -51.5209      1.00000
      7     -51.4551      1.00000
      8     -51.4185      1.00000
      9     -51.4131      1.00000
     10     -51.4130      1.00000
     11     -51.4111      1.00000
     12     -51.3952      1.00000
     13     -51.3749      1.00000
     14     -51.3700      1.00000
     15     -51.3693      1.00000
     16     -51.3679      1.00000
     17     -51.3421      1.00000
     18     -51.3199      1.00000
     19     -48.7876      1.00000
     20     -48.2870      1.00000
     21     -47.6853      1.00000
     22     -46.9456      1.00000
     23     -46.9381      1.00000
     24     -46.9319      1.00000
     25     -46.9277      1.00000
     26     -46.9060      1.00000
     27     -46.8156      1.00000
     28     -46.8105      1.00000
     29     -46.8089      1.00000
     30     -46.8032      1.00000
     31     -46.7919      1.00000
     32     -46.7850      1.00000
     33     -46.7843      1.00000
     34     -46.7782      1.00000
     35     -46.7782      1.00000
     36     -46.7515      1.00000
     37     -24.8451      1.00000
     38     -24.8136      1.00000
     39     -24.7488      1.00000
     40     -24.7463      1.00000
     41     -24.7351      1.00000
     42     -24.7173      1.00000
     43     -24.7095      1.00000
     44     -24.6963      1.00000
     45     -24.6837      1.00000
     46     -24.6439      1.00000
     47     -24.6371      1.00000
     48     -24.6285      1.00000
     49     -20.6506      1.00000
     50     -19.6175      1.00000
     51     -19.5966      1.00000
     52     -19.5785      1.00000
     53     -19.5762      1.00000
     54     -19.5647      1.00000
     55     -19.5485      1.00000
     56     -19.4756      1.00000
     57     -19.4723      1.00000
     58     -19.4510      1.00000
     59     -19.4450      1.00000
     60     -19.4400      1.00000
     61     -19.4163      1.00000
     62     -18.9318      1.00000
     63     -18.9181      1.00000
     64     -18.9049      1.00000
     65     -18.8972      1.00000
     66     -18.8839      1.00000
     67     -18.8743      1.00000
     68     -17.0283      1.00000
     69     -17.0150      1.00000
     70     -17.0114      1.00000
     71     -16.9974      1.00000
     72     -16.9738      1.00000
     73     -16.9385      1.00000
     74     -16.4067      1.00000
     75     -16.3877      1.00000
     76     -16.3615      1.00000
     77     -16.3549      1.00000
     78     -16.3460      1.00000
     79     -16.3267      1.00000
     80     -16.3264      1.00000
     81     -16.2952      1.00000
     82     -16.2722      1.00000
     83     -16.2542      1.00000
     84     -16.2107      1.00000
     85     -16.1469      1.00000
     86     -15.9511      1.00000
     87     -15.9361      1.00000
     88     -15.9167      1.00000
     89     -15.9059      1.00000
     90     -15.9024      1.00000
     91     -15.8578      1.00000
     92     -14.5636      1.00000
     93     -14.5468      1.00000
     94     -14.5448      1.00000
     95     -14.5306      1.00000
     96     -14.5055      1.00000
     97     -14.4887      1.00000
     98     -13.0570      1.00000
     99     -13.0477      1.00000
    100     -13.0375      1.00000
    101     -13.0121      1.00000
    102     -13.0023      1.00000
    103     -12.9912      1.00000
    104     -12.1303      1.00000
    105     -12.0963      1.00000
    106     -12.0800      1.00000
    107     -12.0744      1.00000
    108     -12.0580      1.00000
    109     -12.0388      1.00000
    110     -11.3821      1.00000
    111     -11.3256      1.00000
    112     -11.2939      1.00000
    113     -11.2756      1.00000
    114     -11.2712      1.00000
    115     -11.2697      1.00000
    116     -11.2637      1.00000
    117     -11.2468      1.00000
    118     -11.2354      1.00000
    119     -11.2268      1.00000
    120     -11.2251      1.00000
    121     -11.2078      1.00000
    122     -10.3439      1.00000
    123     -10.3153      1.00000
    124     -10.2962      1.00000
    125     -10.2625      1.00000
    126     -10.1221      1.00000
    127     -10.0914      1.00000
    128      -9.2546      1.00000
    129      -9.2232      1.00000
    130      -9.2096      1.00000
    131      -9.1828      1.00000
    132      -9.1275      1.00000
    133      -9.1156      1.00000
    134      -9.0759      1.00000
    135      -9.0253      1.00000
    136      -8.9887      1.00000
    137      -8.9860      1.00000
    138      -8.9834      1.00000
    139      -8.9699      1.00000
    140      -8.8866      1.00000
    141      -8.8463      1.00000
    142      -8.7145      1.00000
    143      -8.6366      1.00000
    144      -8.6229      1.00000
    145      -8.6031      1.00000
    146      -8.3458      1.00000
    147      -8.3295      1.00000
    148      -8.3062      1.00000
    149      -8.2955      1.00000
    150      -8.2701      1.00000
    151      -8.2493      1.00000
    152      -8.1195      1.00000
    153      -8.0985      1.00000
    154      -8.0782      1.00000
    155      -8.0690      1.00000
    156      -8.0437      1.00000
    157      -8.0341      1.00000
    158      -8.0305      1.00000
    159      -7.2176      1.00000
    160      -7.1840      1.00000
    161      -7.1786      1.00000
    162      -7.0684      1.00000
    163      -6.9758      1.00000
    164      -6.9543      1.00000
    165      -6.9329      1.00000
    166      -6.8433      1.00000
    167      -6.8396      1.00000
    168      -6.7755      1.00000
    169      -6.7391      1.00000
    170      -6.6865      1.00000
    171      -6.5520      1.00000
    172      -6.5257      1.00000
    173      -6.4272      1.00000
    174      -6.3965      1.00000
    175      -6.2372      1.00000
    176      -6.2048      1.00000
    177      -6.1482      1.00000
    178      -6.1352      1.00000
    179      -6.1162      1.00000
    180      -6.0609      1.00000
    181      -6.0420      1.00000
    182      -6.0318      1.00000
    183      -6.0210      1.00000
    184      -5.9425      1.00000
    185      -5.9372      1.00000
    186      -5.8782      1.00000
    187      -5.8757      1.00000
    188      -5.8491      1.00000
    189      -5.8462      1.00000
    190      -5.8367      1.00000
    191      -5.8235      1.00000
    192      -5.7875      1.00000
    193      -5.7343      1.00000
    194      -5.7061      1.00000
    195      -5.6864      1.00000
    196      -5.6712      1.00000
    197      -5.6465      1.00000
    198      -5.6334      1.00000
    199      -5.5765      1.00000
    200      -5.5539      1.00000
    201      -5.5486      1.00000
    202      -5.5341      1.00000
    203      -5.5317      1.00000
    204      -5.4956      1.00000
    205      -5.4803      1.00000
    206      -5.4251      1.00000
    207      -5.3686      1.00000
    208      -5.3414      1.00000
    209      -5.2862      1.00000
    210      -5.2701      1.00000
    211      -5.2437      1.00000
    212      -5.2225      1.00000
    213      -5.2173      1.00000
    214      -5.2095      1.00000
    215      -5.1954      1.00000
    216      -5.1260      1.00000
    217      -5.1178      1.00000
    218      -5.1076      1.00000
    219      -5.0680      1.00000
    220      -5.0506      1.00000
    221      -5.0329      1.00000
    222      -5.0145      1.00000
    223      -4.9847      1.00000
    224      -4.9693      1.00000
    225      -4.9176      1.00000
    226      -4.9005      1.00000
    227      -4.8812      1.00000
    228      -4.8561      1.00000
    229      -4.8096      1.00000
    230      -4.7866      1.00000
    231      -4.7767      1.00000
    232      -4.7385      1.00000
    233      -4.6605      1.00000
    234      -4.6455      1.00000
    235      -4.6169      1.00000
    236      -4.5566      1.00000
    237      -4.5254      1.00000
    238      -4.3796      1.00000
    239      -4.3464      1.00000
    240      -4.3322      1.00000
    241      -4.2977      1.00000
    242      -4.2807      1.00000
    243      -4.2614      1.00000
    244      -4.2479      1.00000
    245      -4.2412      1.00000
    246      -4.1951      1.00000
    247      -4.1795      1.00000
    248      -4.1315      1.00000
    249      -3.9917      1.00000
    250      -3.9509      1.00000
    251      -3.9390      1.00000
    252      -3.8969      1.00000
    253      -3.8722      1.00000
    254      -3.7861      1.00000
    255      -3.7339      1.00000
    256      -3.5899      1.00000
    257      -3.5747      1.00000
    258      -3.4441      1.00000
    259      -3.4213      1.00000
    260      -3.3909      1.00000
    261      -3.3788      1.00000
    262      -3.3616      1.00000
    263      -3.3307      1.00000
    264      -3.3148      1.00000
    265      -3.3058      1.00000
    266      -3.2872      1.00000
    267      -3.2631      1.00000
    268      -3.2590      1.00000
    269      -3.2449      1.00000
    270      -3.2330      1.00000
    271      -3.2060      1.00000
    272      -3.1799      1.00000
    273      -3.1604      1.00000
    274      -3.1015      1.00000
    275      -2.7374      1.00000
    276      -2.7032      1.00000
    277      -2.6727      1.00000
    278      -2.6483      1.00000
    279      -2.5934      1.00000
    280      -2.5467      1.00000
    281      -2.4689      1.00000
    282      -2.4177      1.00000
    283      -2.3964      1.00000
    284      -2.3673      1.00000
    285      -2.3488      1.00000
    286      -2.2674      1.00000
    287      -1.6338      1.00000
    288      -1.5604      1.00000
    289      -1.4991      1.00000
    290      -1.4833      1.00000
    291      -1.4285      1.00000
    292      -1.3063      1.00000
    293      -0.5539      0.00000
    294      -0.5163      0.00000
    295      -0.3483      0.00000
    296      -0.3283      0.00000
    297      -0.2817      0.00000
    298      -0.2773      0.00000
    299      -0.1268      0.00000
    300      -0.0829      0.00000
    301       0.0439      0.00000
    302       0.2465      0.00000
    303       0.2615      0.00000
    304       0.3342      0.00000
    305       0.3662      0.00000
    306       0.3787      0.00000
    307       0.3893      0.00000
    308       0.4041      0.00000
    309       0.4446      0.00000
    310       0.4555      0.00000
    311       0.4867      0.00000
    312       0.6342      0.00000
    313       0.6461      0.00000
    314       0.6726      0.00000
    315       0.7077      0.00000
    316       0.7212      0.00000
    317       0.8074      0.00000
    318       0.8803      0.00000
    319       0.8870      0.00000
    320       0.8986      0.00000
    321       0.9439      0.00000
    322       0.9789      0.00000
    323       1.1685      0.00000
    324       1.5569      0.00000
    325       1.5725      0.00000
    326       1.5766      0.00000
    327       1.5864      0.00000
    328       1.6198      0.00000
    329       1.6868      0.00000
    330       1.7120      0.00000
    331       1.8130      0.00000
    332       1.8488      0.00000
    333       1.9207      0.00000
    334       2.0513      0.00000
    335       2.2710      0.00000
    336       2.3305      0.00000
    337       2.3349      0.00000
    338       2.3745      0.00000
    339       2.3856      0.00000
    340       2.4576      0.00000
    341       2.4940      0.00000
    342       2.4961      0.00000
    343       2.6893      0.00000
    344       2.7042      0.00000
    345       2.7186      0.00000
    346       2.7347      0.00000
    347       2.7484      0.00000
    348       2.7668      0.00000
    349       2.7752      0.00000
    350       2.7821      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.2265      1.00000
      2     -52.0908      1.00000
      3     -51.9036      1.00000
      4     -51.6125      1.00000
      5     -51.6043      1.00000
      6     -51.6029      1.00000
      7     -51.5972      1.00000
      8     -51.5763      1.00000
      9     -51.4719      1.00000
     10     -51.4695      1.00000
     11     -51.4648      1.00000
     12     -51.4615      1.00000
     13     -51.4371      1.00000
     14     -51.4316      1.00000
     15     -51.4277      1.00000
     16     -51.4250      1.00000
     17     -51.4206      1.00000
     18     -51.3935      1.00000
     19     -46.9251      1.00000
     20     -46.9115      1.00000
     21     -46.8912      1.00000
     22     -46.8884      1.00000
     23     -46.8849      1.00000
     24     -46.8655      1.00000
     25     -46.7907      1.00000
     26     -46.7655      1.00000
     27     -46.7487      1.00000
     28     -46.7475      1.00000
     29     -46.7450      1.00000
     30     -46.7411      1.00000
     31     -46.7364      1.00000
     32     -46.7185      1.00000
     33     -46.7182      1.00000
     34     -46.7056      1.00000
     35     -46.7036      1.00000
     36     -46.6904      1.00000
     37     -24.8394      1.00000
     38     -24.8102      1.00000
     39     -24.7560      1.00000
     40     -24.7334      1.00000
     41     -24.7265      1.00000
     42     -24.7202      1.00000
     43     -24.7124      1.00000
     44     -24.6957      1.00000
     45     -24.6775      1.00000
     46     -24.6375      1.00000
     47     -24.6299      1.00000
     48     -24.6215      1.00000
     49     -20.7722      1.00000
     50     -19.6214      1.00000
     51     -19.6065      1.00000
     52     -19.5903      1.00000
     53     -19.5764      1.00000
     54     -19.5552      1.00000
     55     -19.5216      1.00000
     56     -19.5009      1.00000
     57     -19.4747      1.00000
     58     -19.4487      1.00000
     59     -19.4286      1.00000
     60     -19.4222      1.00000
     61     -19.3937      1.00000
     62     -18.9329      1.00000
     63     -18.9181      1.00000
     64     -18.9017      1.00000
     65     -18.8926      1.00000
     66     -18.8827      1.00000
     67     -18.8747      1.00000
     68     -17.0298      1.00000
     69     -17.0063      1.00000
     70     -17.0012      1.00000
     71     -16.9790      1.00000
     72     -16.9736      1.00000
     73     -16.9548      1.00000
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    307       0.4574      0.00000
    308       0.5104      0.00000
    309       0.5235      0.00000
    310       0.5461      0.00000
    311       0.5497      0.00000
    312       0.6591      0.00000
    313       0.6992      0.00000
    314       0.7220      0.00000
    315       0.7512      0.00000
    316       0.7933      0.00000
    317       0.8852      0.00000
    318       0.9306      0.00000
    319       0.9488      0.00000
    320       0.9623      0.00000
    321       1.0055      0.00000
    322       1.0370      0.00000
    323       1.5940      0.00000
    324       1.6266      0.00000
    325       1.6472      0.00000
    326       1.6703      0.00000
    327       1.6912      0.00000
    328       1.7114      0.00000
    329       1.7501      0.00000
    330       1.7807      0.00000
    331       1.8275      0.00000
    332       1.9234      0.00000
    333       1.9541      0.00000
    334       2.0748      0.00000
    335       2.2627      0.00000
    336       2.3279      0.00000
    337       2.3899      0.00000
    338       2.4112      0.00000
    339       2.4472      0.00000
    340       2.4813      0.00000
    341       2.5162      0.00000
    342       2.5538      0.00000
    343       2.6686      0.00000
    344       2.7033      0.00000
    345       2.7281      0.00000
    346       2.7313      0.00000
    347       2.7381      0.00000
    348       2.7525      0.00000
    349       2.7819      0.00000
    350       2.8068      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -52.2265      1.00000
      2     -52.0908      1.00000
      3     -51.9036      1.00000
      4     -51.6125      1.00000
      5     -51.6043      1.00000
      6     -51.6029      1.00000
      7     -51.5972      1.00000
      8     -51.5763      1.00000
      9     -51.4719      1.00000
     10     -51.4695      1.00000
     11     -51.4648      1.00000
     12     -51.4615      1.00000
     13     -51.4371      1.00000
     14     -51.4315      1.00000
     15     -51.4277      1.00000
     16     -51.4250      1.00000
     17     -51.4206      1.00000
     18     -51.3935      1.00000
     19     -46.9251      1.00000
     20     -46.9115      1.00000
     21     -46.8912      1.00000
     22     -46.8884      1.00000
     23     -46.8849      1.00000
     24     -46.8655      1.00000
     25     -46.7907      1.00000
     26     -46.7655      1.00000
     27     -46.7487      1.00000
     28     -46.7475      1.00000
     29     -46.7450      1.00000
     30     -46.7411      1.00000
     31     -46.7364      1.00000
     32     -46.7185      1.00000
     33     -46.7182      1.00000
     34     -46.7056      1.00000
     35     -46.7036      1.00000
     36     -46.6904      1.00000
     37     -24.8393      1.00000
     38     -24.8102      1.00000
     39     -24.7550      1.00000
     40     -24.7390      1.00000
     41     -24.7247      1.00000
     42     -24.7167      1.00000
     43     -24.7121      1.00000
     44     -24.6971      1.00000
     45     -24.6768      1.00000
     46     -24.6376      1.00000
     47     -24.6300      1.00000
     48     -24.6216      1.00000
     49     -20.7721      1.00000
     50     -19.6214      1.00000
     51     -19.6034      1.00000
     52     -19.5915      1.00000
     53     -19.5752      1.00000
     54     -19.5589      1.00000
     55     -19.5289      1.00000
     56     -19.4978      1.00000
     57     -19.4672      1.00000
     58     -19.4505      1.00000
     59     -19.4289      1.00000
     60     -19.4156      1.00000
     61     -19.4005      1.00000
     62     -18.9321      1.00000
     63     -18.9173      1.00000
     64     -18.9004      1.00000
     65     -18.8932      1.00000
     66     -18.8836      1.00000
     67     -18.8763      1.00000
     68     -17.0217      1.00000
     69     -17.0154      1.00000
     70     -16.9921      1.00000
     71     -16.9807      1.00000
     72     -16.9747      1.00000
     73     -16.9601      1.00000
     74     -16.4085      1.00000
     75     -16.3865      1.00000
     76     -16.3736      1.00000
     77     -16.3588      1.00000
     78     -16.3413      1.00000
     79     -16.3146      1.00000
     80     -16.3089      1.00000
     81     -16.2914      1.00000
     82     -16.2733      1.00000
     83     -16.2675      1.00000
     84     -16.2175      1.00000
     85     -16.1551      1.00000
     86     -15.9528      1.00000
     87     -15.9349      1.00000
     88     -15.9145      1.00000
     89     -15.9021      1.00000
     90     -15.8875      1.00000
     91     -15.8726      1.00000
     92     -14.5540      1.00000
     93     -14.5509      1.00000
     94     -14.5268      1.00000
     95     -14.5167      1.00000
     96     -14.5068      1.00000
     97     -14.5012      1.00000
     98     -13.0629      1.00000
     99     -13.0385      1.00000
    100     -13.0301      1.00000
    101     -13.0173      1.00000
    102     -13.0098      1.00000
    103     -12.9795      1.00000
    104     -12.1396      1.00000
    105     -12.1009      1.00000
    106     -12.0895      1.00000
    107     -12.0584      1.00000
    108     -12.0561      1.00000
    109     -12.0421      1.00000
    110     -11.3460      1.00000
    111     -11.3126      1.00000
    112     -11.2952      1.00000
    113     -11.2841      1.00000
    114     -11.2731      1.00000
    115     -11.2648      1.00000
    116     -11.2531      1.00000
    117     -11.2528      1.00000
    118     -11.2471      1.00000
    119     -11.2377      1.00000
    120     -11.2124      1.00000
    121     -11.2034      1.00000
    122     -10.3502      1.00000
    123     -10.3087      1.00000
    124     -10.2490      1.00000
    125     -10.2284      1.00000
    126     -10.1678      1.00000
    127     -10.1185      1.00000
    128      -9.2522      1.00000
    129      -9.2273      1.00000
    130      -9.2076      1.00000
    131      -9.1815      1.00000
    132      -9.1685      1.00000
    133      -9.1161      1.00000
    134      -9.0814      1.00000
    135      -9.0594      1.00000
    136      -9.0306      1.00000
    137      -9.0075      1.00000
    138      -8.9149      1.00000
    139      -8.8901      1.00000
    140      -8.8403      1.00000
    141      -8.7738      1.00000
    142      -8.7256      1.00000
    143      -8.7125      1.00000
    144      -8.6443      1.00000
    145      -8.6019      1.00000
    146      -8.4228      1.00000
    147      -8.3460      1.00000
    148      -8.3281      1.00000
    149      -8.3001      1.00000
    150      -8.2941      1.00000
    151      -8.2633      1.00000
    152      -8.2210      1.00000
    153      -8.0948      1.00000
    154      -8.0757      1.00000
    155      -8.0640      1.00000
    156      -8.0486      1.00000
    157      -8.0460      1.00000
    158      -8.0289      1.00000
    159      -7.2261      1.00000
    160      -7.1918      1.00000
    161      -7.1420      1.00000
    162      -7.1069      1.00000
    163      -7.0704      1.00000
    164      -6.9833      1.00000
    165      -6.8739      1.00000
    166      -6.8321      1.00000
    167      -6.8044      1.00000
    168      -6.7609      1.00000
    169      -6.7024      1.00000
    170      -6.6540      1.00000
    171      -6.6136      1.00000
    172      -6.5691      1.00000
    173      -6.5075      1.00000
    174      -6.4764      1.00000
    175      -6.2185      1.00000
    176      -6.1922      1.00000
    177      -6.1220      1.00000
    178      -6.1022      1.00000
    179      -6.0798      1.00000
    180      -6.0540      1.00000
    181      -6.0296      1.00000
    182      -5.9929      1.00000
    183      -5.9708      1.00000
    184      -5.9638      1.00000
    185      -5.9534      1.00000
    186      -5.9239      1.00000
    187      -5.8996      1.00000
    188      -5.8763      1.00000
    189      -5.8563      1.00000
    190      -5.8325      1.00000
    191      -5.8122      1.00000
    192      -5.7839      1.00000
    193      -5.7729      1.00000
    194      -5.7570      1.00000
    195      -5.7188      1.00000
    196      -5.6859      1.00000
    197      -5.6315      1.00000
    198      -5.6147      1.00000
    199      -5.5948      1.00000
    200      -5.5656      1.00000
    201      -5.5357      1.00000
    202      -5.5180      1.00000
    203      -5.4906      1.00000
    204      -5.4695      1.00000
    205      -5.4570      1.00000
    206      -5.3865      1.00000
    207      -5.3742      1.00000
    208      -5.3291      1.00000
    209      -5.3060      1.00000
    210      -5.2943      1.00000
    211      -5.2802      1.00000
    212      -5.2501      1.00000
    213      -5.2408      1.00000
    214      -5.2145      1.00000
    215      -5.1977      1.00000
    216      -5.1745      1.00000
    217      -5.1425      1.00000
    218      -5.0778      1.00000
    219      -5.0682      1.00000
    220      -5.0540      1.00000
    221      -5.0466      1.00000
    222      -5.0273      1.00000
    223      -4.9762      1.00000
    224      -4.9662      1.00000
    225      -4.9246      1.00000
    226      -4.8886      1.00000
    227      -4.8820      1.00000
    228      -4.8443      1.00000
    229      -4.7820      1.00000
    230      -4.7616      1.00000
    231      -4.7588      1.00000
    232      -4.7529      1.00000
    233      -4.7340      1.00000
    234      -4.6991      1.00000
    235      -4.6537      1.00000
    236      -4.6079      1.00000
    237      -4.5734      1.00000
    238      -4.4734      1.00000
    239      -4.3488      1.00000
    240      -4.3303      1.00000
    241      -4.3229      1.00000
    242      -4.2941      1.00000
    243      -4.2837      1.00000
    244      -4.2824      1.00000
    245      -4.2606      1.00000
    246      -4.2245      1.00000
    247      -4.1828      1.00000
    248      -4.1032      1.00000
    249      -3.9881      1.00000
    250      -3.9815      1.00000
    251      -3.9353      1.00000
    252      -3.8856      1.00000
    253      -3.8337      1.00000
    254      -3.7803      1.00000
    255      -3.7257      1.00000
    256      -3.6044      1.00000
    257      -3.5889      1.00000
    258      -3.4724      1.00000
    259      -3.4627      1.00000
    260      -3.4310      1.00000
    261      -3.4243      1.00000
    262      -3.4214      1.00000
    263      -3.3856      1.00000
    264      -3.3824      1.00000
    265      -3.3380      1.00000
    266      -3.3353      1.00000
    267      -3.3321      1.00000
    268      -3.3171      1.00000
    269      -3.3049      1.00000
    270      -3.2810      1.00000
    271      -3.2558      1.00000
    272      -3.2513      1.00000
    273      -3.2362      1.00000
    274      -2.8286      1.00000
    275      -2.7716      1.00000
    276      -2.7009      1.00000
    277      -2.6547      1.00000
    278      -2.6167      1.00000
    279      -2.5963      1.00000
    280      -2.5410      1.00000
    281      -2.4460      1.00000
    282      -2.4289      1.00000
    283      -2.4120      1.00000
    284      -2.3573      1.00000
    285      -2.2956      1.00000
    286      -1.8924      1.00000
    287      -1.6228      1.00000
    288      -1.6041      1.00000
    289      -1.5749      1.00000
    290      -1.5260      1.00000
    291      -1.5245      1.00000
    292      -0.6991      0.00000
    293      -0.4249      0.00000
    294      -0.3515      0.00000
    295      -0.3231      0.00000
    296      -0.2504      0.00000
    297      -0.2307      0.00000
    298      -0.1276      0.00000
    299       0.2103      0.00000
    300       0.3074      0.00000
    301       0.3579      0.00000
    302       0.3631      0.00000
    303       0.3992      0.00000
    304       0.4041      0.00000
    305       0.4186      0.00000
    306       0.4403      0.00000
    307       0.4597      0.00000
    308       0.5057      0.00000
    309       0.5307      0.00000
    310       0.5472      0.00000
    311       0.5538      0.00000
    312       0.6548      0.00000
    313       0.7034      0.00000
    314       0.7311      0.00000
    315       0.7372      0.00000
    316       0.7928      0.00000
    317       0.8947      0.00000
    318       0.9291      0.00000
    319       0.9449      0.00000
    320       0.9613      0.00000
    321       1.0043      0.00000
    322       1.0373      0.00000
    323       1.5945      0.00000
    324       1.6313      0.00000
    325       1.6499      0.00000
    326       1.6658      0.00000
    327       1.6850      0.00000
    328       1.7099      0.00000
    329       1.7531      0.00000
    330       1.7769      0.00000
    331       1.8346      0.00000
    332       1.9251      0.00000
    333       1.9451      0.00000
    334       2.0818      0.00000
    335       2.2641      0.00000
    336       2.3308      0.00000
    337       2.3850      0.00000
    338       2.4134      0.00000
    339       2.4459      0.00000
    340       2.4881      0.00000
    341       2.5100      0.00000
    342       2.5422      0.00000
    343       2.6682      0.00000
    344       2.6867      0.00000
    345       2.7287      0.00000
    346       2.7316      0.00000
    347       2.7432      0.00000
    348       2.7510      0.00000
    349       2.8057      0.00000
    350       2.8347      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -52.2265      1.00000
      2     -52.0908      1.00000
      3     -51.9036      1.00000
      4     -51.6125      1.00000
      5     -51.6043      1.00000
      6     -51.6029      1.00000
      7     -51.5972      1.00000
      8     -51.5763      1.00000
      9     -51.4719      1.00000
     10     -51.4695      1.00000
     11     -51.4648      1.00000
     12     -51.4615      1.00000
     13     -51.4371      1.00000
     14     -51.4315      1.00000
     15     -51.4277      1.00000
     16     -51.4250      1.00000
     17     -51.4206      1.00000
     18     -51.3935      1.00000
     19     -46.9251      1.00000
     20     -46.9115      1.00000
     21     -46.8912      1.00000
     22     -46.8884      1.00000
     23     -46.8849      1.00000
     24     -46.8655      1.00000
     25     -46.7907      1.00000
     26     -46.7655      1.00000
     27     -46.7487      1.00000
     28     -46.7475      1.00000
     29     -46.7450      1.00000
     30     -46.7411      1.00000
     31     -46.7364      1.00000
     32     -46.7185      1.00000
     33     -46.7182      1.00000
     34     -46.7056      1.00000
     35     -46.7036      1.00000
     36     -46.6904      1.00000
     37     -24.8393      1.00000
     38     -24.8102      1.00000
     39     -24.7546      1.00000
     40     -24.7401      1.00000
     41     -24.7223      1.00000
     42     -24.7189      1.00000
     43     -24.7112      1.00000
     44     -24.6963      1.00000
     45     -24.6782      1.00000
     46     -24.6378      1.00000
     47     -24.6298      1.00000
     48     -24.6213      1.00000
     49     -20.7721      1.00000
     50     -19.6209      1.00000
     51     -19.6038      1.00000
     52     -19.5911      1.00000
     53     -19.5768      1.00000
     54     -19.5565      1.00000
     55     -19.5310      1.00000
     56     -19.4928      1.00000
     57     -19.4749      1.00000
     58     -19.4473      1.00000
     59     -19.4268      1.00000
     60     -19.4165      1.00000
     61     -19.4017      1.00000
     62     -18.9318      1.00000
     63     -18.9184      1.00000
     64     -18.8997      1.00000
     65     -18.8972      1.00000
     66     -18.8824      1.00000
     67     -18.8730      1.00000
     68     -17.0236      1.00000
     69     -17.0126      1.00000
     70     -17.0053      1.00000
     71     -16.9962      1.00000
     72     -16.9718      1.00000
     73     -16.9355      1.00000
     74     -16.4047      1.00000
     75     -16.3885      1.00000
     76     -16.3622      1.00000
     77     -16.3529      1.00000
     78     -16.3482      1.00000
     79     -16.3271      1.00000
     80     -16.3172      1.00000
     81     -16.2957      1.00000
     82     -16.2742      1.00000
     83     -16.2530      1.00000
     84     -16.2177      1.00000
     85     -16.1519      1.00000
     86     -15.9529      1.00000
     87     -15.9363      1.00000
     88     -15.9157      1.00000
     89     -15.9035      1.00000
     90     -15.9017      1.00000
     91     -15.8575      1.00000
     92     -14.5565      1.00000
     93     -14.5438      1.00000
     94     -14.5389      1.00000
     95     -14.5298      1.00000
     96     -14.5033      1.00000
     97     -14.4862      1.00000
     98     -13.0575      1.00000
     99     -13.0491      1.00000
    100     -13.0364      1.00000
    101     -13.0103      1.00000
    102     -12.9972      1.00000
    103     -12.9837      1.00000
    104     -12.1432      1.00000
    105     -12.1029      1.00000
    106     -12.0788      1.00000
    107     -12.0625      1.00000
    108     -12.0554      1.00000
    109     -12.0388      1.00000
    110     -11.3839      1.00000
    111     -11.3239      1.00000
    112     -11.2925      1.00000
    113     -11.2842      1.00000
    114     -11.2723      1.00000
    115     -11.2699      1.00000
    116     -11.2615      1.00000
    117     -11.2424      1.00000
    118     -11.2303      1.00000
    119     -11.2165      1.00000
    120     -11.2131      1.00000
    121     -11.2018      1.00000
    122     -10.3418      1.00000
    123     -10.3113      1.00000
    124     -10.2938      1.00000
    125     -10.2515      1.00000
    126     -10.1199      1.00000
    127     -10.0881      1.00000
    128      -9.2508      1.00000
    129      -9.2219      1.00000
    130      -9.2098      1.00000
    131      -9.1860      1.00000
    132      -9.1434      1.00000
    133      -9.1287      1.00000
    134      -9.0760      1.00000
    135      -9.0584      1.00000
    136      -9.0031      1.00000
    137      -8.9877      1.00000
    138      -8.9694      1.00000
    139      -8.9356      1.00000
    140      -8.8726      1.00000
    141      -8.8376      1.00000
    142      -8.7140      1.00000
    143      -8.6345      1.00000
    144      -8.6250      1.00000
    145      -8.5951      1.00000
    146      -8.4205      1.00000
    147      -8.3452      1.00000
    148      -8.3294      1.00000
    149      -8.2991      1.00000
    150      -8.2941      1.00000
    151      -8.2641      1.00000
    152      -8.2229      1.00000
    153      -8.1027      1.00000
    154      -8.0783      1.00000
    155      -8.0707      1.00000
    156      -8.0416      1.00000
    157      -8.0328      1.00000
    158      -8.0282      1.00000
    159      -7.2437      1.00000
    160      -7.1939      1.00000
    161      -7.1750      1.00000
    162      -7.0505      1.00000
    163      -6.9874      1.00000
    164      -6.9672      1.00000
    165      -6.9154      1.00000
    166      -6.8530      1.00000
    167      -6.8041      1.00000
    168      -6.7654      1.00000
    169      -6.7310      1.00000
    170      -6.6899      1.00000
    171      -6.6257      1.00000
    172      -6.5868      1.00000
    173      -6.5113      1.00000
    174      -6.4615      1.00000
    175      -6.1963      1.00000
    176      -6.1527      1.00000
    177      -6.1405      1.00000
    178      -6.0994      1.00000
    179      -6.0908      1.00000
    180      -6.0543      1.00000
    181      -6.0450      1.00000
    182      -5.9955      1.00000
    183      -5.9864      1.00000
    184      -5.9483      1.00000
    185      -5.9128      1.00000
    186      -5.9040      1.00000
    187      -5.8881      1.00000
    188      -5.8649      1.00000
    189      -5.8443      1.00000
    190      -5.8348      1.00000
    191      -5.8156      1.00000
    192      -5.8078      1.00000
    193      -5.8018      1.00000
    194      -5.7671      1.00000
    195      -5.7302      1.00000
    196      -5.7013      1.00000
    197      -5.6794      1.00000
    198      -5.6009      1.00000
    199      -5.5655      1.00000
    200      -5.5412      1.00000
    201      -5.5365      1.00000
    202      -5.5118      1.00000
    203      -5.4899      1.00000
    204      -5.4727      1.00000
    205      -5.4416      1.00000
    206      -5.4040      1.00000
    207      -5.3790      1.00000
    208      -5.3233      1.00000
    209      -5.3040      1.00000
    210      -5.2876      1.00000
    211      -5.2701      1.00000
    212      -5.2581      1.00000
    213      -5.2431      1.00000
    214      -5.2231      1.00000
    215      -5.1791      1.00000
    216      -5.1391      1.00000
    217      -5.1278      1.00000
    218      -5.1127      1.00000
    219      -5.0847      1.00000
    220      -5.0807      1.00000
    221      -5.0226      1.00000
    222      -5.0069      1.00000
    223      -5.0055      1.00000
    224      -4.9744      1.00000
    225      -4.9088      1.00000
    226      -4.8870      1.00000
    227      -4.8790      1.00000
    228      -4.8568      1.00000
    229      -4.8249      1.00000
    230      -4.7798      1.00000
    231      -4.7784      1.00000
    232      -4.7164      1.00000
    233      -4.6977      1.00000
    234      -4.6606      1.00000
    235      -4.6496      1.00000
    236      -4.6073      1.00000
    237      -4.5662      1.00000
    238      -4.4554      1.00000
    239      -4.3721      1.00000
    240      -4.3365      1.00000
    241      -4.3172      1.00000
    242      -4.3077      1.00000
    243      -4.2814      1.00000
    244      -4.2652      1.00000
    245      -4.2317      1.00000
    246      -4.2142      1.00000
    247      -4.1950      1.00000
    248      -4.1711      1.00000
    249      -4.0036      1.00000
    250      -3.9708      1.00000
    251      -3.9294      1.00000
    252      -3.9170      1.00000
    253      -3.8784      1.00000
    254      -3.8115      1.00000
    255      -3.6453      1.00000
    256      -3.6197      1.00000
    257      -3.5943      1.00000
    258      -3.4814      1.00000
    259      -3.4604      1.00000
    260      -3.4361      1.00000
    261      -3.4206      1.00000
    262      -3.4048      1.00000
    263      -3.3748      1.00000
    264      -3.3662      1.00000
    265      -3.3419      1.00000
    266      -3.3352      1.00000
    267      -3.3205      1.00000
    268      -3.3064      1.00000
    269      -3.2928      1.00000
    270      -3.2901      1.00000
    271      -3.2715      1.00000
    272      -3.2390      1.00000
    273      -3.2369      1.00000
    274      -2.8303      1.00000
    275      -2.7556      1.00000
    276      -2.6987      1.00000
    277      -2.6621      1.00000
    278      -2.6208      1.00000
    279      -2.5812      1.00000
    280      -2.5713      1.00000
    281      -2.4461      1.00000
    282      -2.4311      1.00000
    283      -2.3994      1.00000
    284      -2.3657      1.00000
    285      -2.2909      1.00000
    286      -1.8956      1.00000
    287      -1.6266      1.00000
    288      -1.5908      1.00000
    289      -1.5898      1.00000
    290      -1.5245      1.00000
    291      -1.5157      1.00000
    292      -0.6990      0.00000
    293      -0.4095      0.00000
    294      -0.3560      0.00000
    295      -0.3438      0.00000
    296      -0.3204      0.00000
    297      -0.1841      0.00000
    298      -0.0426      0.00000
    299       0.2140      0.00000
    300       0.2155      0.00000
    301       0.3234      0.00000
    302       0.3916      0.00000
    303       0.4021      0.00000
    304       0.4152      0.00000
    305       0.4227      0.00000
    306       0.4394      0.00000
    307       0.4657      0.00000
    308       0.4780      0.00000
    309       0.4927      0.00000
    310       0.5334      0.00000
    311       0.5614      0.00000
    312       0.7009      0.00000
    313       0.7264      0.00000
    314       0.7392      0.00000
    315       0.7520      0.00000
    316       0.7896      0.00000
    317       0.8870      0.00000
    318       0.9403      0.00000
    319       0.9506      0.00000
    320       0.9613      0.00000
    321       1.0048      0.00000
    322       1.0353      0.00000
    323       1.5933      0.00000
    324       1.6411      0.00000
    325       1.6454      0.00000
    326       1.6700      0.00000
    327       1.6862      0.00000
    328       1.6880      0.00000
    329       1.7511      0.00000
    330       1.7641      0.00000
    331       1.8703      0.00000
    332       1.8835      0.00000
    333       1.9584      0.00000
    334       2.0878      0.00000
    335       2.2783      0.00000
    336       2.3540      0.00000
    337       2.3633      0.00000
    338       2.3938      0.00000
    339       2.4099      0.00000
    340       2.5036      0.00000
    341       2.5210      0.00000
    342       2.5671      0.00000
    343       2.6733      0.00000
    344       2.7032      0.00000
    345       2.7197      0.00000
    346       2.7374      0.00000
    347       2.7467      0.00000
    348       2.7640      0.00000
    349       2.7685      0.00000
    350       2.8033      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
-47.139   0.278  -0.104  10.038  -0.122   0.047  -0.002  -0.010
  0.278 -46.839  -0.160  -0.122   9.906   0.073  -0.003  -0.009
 -0.104  -0.160 -46.830   0.047   0.073   9.903  -0.029  -0.003
 10.038  -0.122   0.047   4.604   0.036  -0.013   0.002   0.003
 -0.122   9.906   0.073   0.036   4.642  -0.020   0.001   0.001
  0.047   0.073   9.903  -0.013  -0.020   4.645   0.005   0.001
 -0.002  -0.003  -0.029   0.002   0.001   0.005  -6.730  -0.074
 -0.010  -0.009  -0.003   0.003   0.001   0.001  -0.074  -6.948
  0.011   0.010   0.006  -0.001  -0.001  -0.002   0.043   0.031
 -0.003   0.009   0.013   0.001  -0.003  -0.002   0.057  -0.099
 -0.001   0.011   0.002   0.002  -0.003  -0.001  -0.024  -0.307
 -0.002  -0.003  -0.029   0.002   0.001   0.006  -7.161  -0.073
 -0.010  -0.009  -0.003   0.003   0.001   0.001  -0.073  -7.376
  0.011   0.010   0.006  -0.002  -0.001  -0.002   0.043   0.031
 -0.003   0.009   0.013   0.001  -0.003  -0.002   0.055  -0.097
 -0.001   0.011   0.001   0.002  -0.003  -0.001  -0.024  -0.303
  0.005  -0.002  -0.000   0.004  -0.002   0.000   0.026  -0.065
  0.009  -0.004  -0.001   0.008  -0.005   0.000   0.050  -0.128
 pseudopotential strength for first ion, spin component:           2
-49.580   0.100  -0.026  11.161  -0.040   0.011   0.007  -0.013
  0.100 -49.465  -0.049  -0.040  11.113   0.023  -0.002  -0.001
 -0.026  -0.049 -49.510   0.011   0.023  11.135  -0.017  -0.002
 11.161  -0.040   0.011   4.224   0.016  -0.005  -0.003   0.007
 -0.040  11.113   0.023   0.016   4.242  -0.008   0.000  -0.005
  0.011   0.023  11.135  -0.005  -0.008   4.238  -0.001   0.000
  0.007  -0.002  -0.017  -0.003   0.000  -0.001  -9.216  -0.037
 -0.013  -0.001  -0.002   0.007  -0.005   0.000  -0.037  -9.073
  0.007   0.004  -0.002   0.001   0.002   0.002   0.018   0.058
 -0.002   0.004   0.007   0.000  -0.001   0.002   0.113  -0.003
 -0.003   0.010   0.002   0.005  -0.003  -0.001   0.008   0.032
  0.006  -0.002  -0.017  -0.003   0.000  -0.001  -9.613  -0.036
 -0.013  -0.001  -0.002   0.007  -0.005   0.000  -0.036  -9.471
  0.007   0.005  -0.002   0.001   0.002   0.002   0.018   0.057
 -0.002   0.004   0.007   0.000  -0.001   0.002   0.111  -0.003
 -0.003   0.010   0.002   0.005  -0.003  -0.001   0.008   0.033
  0.001   0.001  -0.002   0.005  -0.003   0.001   0.006  -0.020
  0.000   0.002  -0.004   0.011  -0.007   0.001   0.012  -0.039
 total augmentation occupancy for first ion, spin component:           1
  1.989   0.001  -0.000  -0.045   0.002  -0.001   0.003  -0.018  -0.001   0.000  -0.015  -0.002   0.016  -0.000   0.000   0.013
  0.001   1.990  -0.001   0.002  -0.042  -0.003  -0.000   0.009   0.004  -0.002   0.011   0.000  -0.007  -0.004   0.001  -0.010
 -0.000  -0.001   1.990  -0.001  -0.003  -0.042  -0.005  -0.000  -0.002   0.004  -0.001   0.007   0.000   0.001  -0.005   0.001
 -0.045   0.002  -0.001   0.213  -0.046   0.018   0.034  -0.177  -0.087   0.064  -0.140  -0.034   0.240   0.083  -0.041   0.199
  0.002  -0.042  -0.003  -0.046   0.158   0.028  -0.011   0.119   0.006  -0.063   0.045   0.007  -0.154  -0.012   0.049  -0.086
 -0.001  -0.003  -0.042   0.018   0.028   0.151   0.061   0.011  -0.035  -0.020   0.032  -0.048  -0.008   0.037   0.015  -0.027
  0.003  -0.000  -0.005   0.034  -0.011   0.061   5.681  -0.391  -0.721   1.322   0.200  -3.859   0.186   0.696  -1.378  -0.386
 -0.018   0.009  -0.000  -0.177   0.119   0.011  -0.391   4.592   0.214  -1.790  -0.172   0.180  -3.990  -0.331   1.295  -1.057
 -0.001   0.004  -0.002  -0.087   0.006  -0.035  -0.721   0.214   4.871  -1.029   0.715   0.698  -0.328  -3.053   0.958  -0.806
  0.000  -0.002   0.004   0.064  -0.063  -0.020   1.322  -1.790  -1.029   7.080  -0.207  -1.380   1.300   0.959  -5.385  -0.253
 -0.015   0.011  -0.001  -0.140   0.045   0.032   0.200  -0.172   0.715  -0.207   4.277  -0.390  -1.060  -0.809  -0.262  -3.691
 -0.002   0.000   0.007  -0.034   0.007  -0.048  -3.859   0.180   0.698  -1.380  -0.390   3.229  -0.027  -0.715   1.442   0.518
  0.016  -0.007   0.000   0.240  -0.154  -0.008   0.186  -3.990  -0.328   1.300  -1.060  -0.027   4.380   0.415  -0.935   2.079
 -0.000  -0.004   0.001   0.083  -0.012   0.037   0.696  -0.331  -3.053   0.959  -0.809  -0.715   0.415   2.418  -0.912   0.901
  0.000   0.001  -0.005  -0.041   0.049   0.015  -1.378   1.295   0.958  -5.385  -0.262   1.442  -0.935  -0.912   4.880   0.642
  0.013  -0.010   0.001   0.199  -0.086  -0.027  -0.386  -1.057  -0.806  -0.253  -3.691   0.518   2.079   0.901   0.642   4.056
 -0.041   0.021   0.001  -0.093   0.050  -0.006  -0.376   0.802   0.388  -0.746   0.420   0.353  -0.813  -0.340   0.665  -0.492
  0.022  -0.011  -0.000   0.006  -0.002  -0.001  -0.012  -0.085  -0.053   0.018  -0.043   0.003   0.066   0.038  -0.030   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.000   0.000   0.009   0.000   0.000   0.002  -0.002  -0.002  -0.001  -0.003  -0.002   0.001   0.001   0.000   0.002
 -0.000   0.002   0.000   0.000   0.009   0.000   0.001   0.004  -0.002  -0.001   0.000  -0.001  -0.003   0.002   0.002   0.000
  0.000   0.000   0.002   0.000   0.000   0.009   0.005   0.000  -0.002  -0.003  -0.000  -0.004  -0.000   0.002   0.002   0.000
  0.009   0.000   0.000  -0.013   0.000  -0.001  -0.043  -0.033   0.018  -0.049  -0.050   0.025   0.035  -0.010   0.036   0.046
  0.000   0.009   0.000   0.000  -0.013  -0.002   0.013   0.003   0.011   0.050   0.047  -0.009  -0.014  -0.005  -0.033  -0.037
  0.000   0.000   0.009  -0.001  -0.002  -0.014  -0.032  -0.006   0.019   0.009  -0.007   0.016   0.005  -0.010  -0.002   0.005
  0.002   0.001   0.005  -0.043   0.013  -0.032  -4.628   0.538   0.579  -0.678   0.296   2.445  -0.363  -0.454   0.561  -0.187
 -0.002   0.004   0.000  -0.033   0.003  -0.006   0.538  -1.992   0.210   1.766   2.187  -0.375   0.672  -0.132  -1.259  -1.441
 -0.002  -0.002  -0.002   0.018   0.011   0.019   0.579   0.210  -4.157   0.645  -0.216  -0.452  -0.135   2.082  -0.487   0.179
 -0.001  -0.001  -0.003  -0.049   0.050   0.009  -0.678   1.766   0.645  -5.254   0.699   0.557  -1.257  -0.484   2.988  -0.429
 -0.003   0.000  -0.000  -0.050   0.047  -0.007   0.296   2.187  -0.216   0.699  -1.699  -0.193  -1.422   0.183  -0.425   0.443
 -0.002  -0.001  -0.004   0.025  -0.009   0.016   2.445  -0.375  -0.452   0.557  -0.193  -1.260   0.261   0.300  -0.405   0.124
  0.001  -0.003  -0.000   0.035  -0.014   0.005  -0.363   0.672  -0.135  -1.257  -1.422   0.261   0.023   0.077   0.875   1.045
  0.001   0.002   0.002  -0.010  -0.005  -0.010  -0.454  -0.132   2.082  -0.484   0.183   0.300   0.077  -1.010   0.341  -0.104
  0.000   0.002   0.002   0.036  -0.033  -0.002   0.561  -1.259  -0.487   2.988  -0.425  -0.405   0.875   0.341  -1.654   0.314
  0.002   0.000   0.000   0.046  -0.037   0.005  -0.187  -1.441   0.179  -0.429   0.443   0.124   1.045  -0.104   0.314   0.165
 -0.002   0.001  -0.000  -0.000  -0.002   0.001   0.152  -0.139  -0.145   0.294   0.068  -0.105   0.104   0.097  -0.205  -0.027
  0.001  -0.001   0.000   0.001  -0.000   0.000   0.030   0.023   0.025   0.030  -0.009  -0.014  -0.031  -0.015  -0.014  -0.013


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.280   6.300   4.877  11.457
  2        0.224   6.203   4.918  11.344
  3        0.228   6.211   4.921  11.361
  4        0.221   6.199   4.917  11.338
  5        0.228   6.210   4.920  11.358
  6        0.220   6.198   4.918  11.337
  7        0.223   6.201   4.917  11.341
  8        0.220   6.197   4.919  11.336
  9        0.223   6.202   4.917  11.343
 10        0.224   6.203   4.916  11.343
 11        0.224   6.203   4.917  11.344
 12        0.224   6.203   4.917  11.344
 13        0.630   0.049   0.000   0.679
 14        0.633   0.049   0.000   0.681
 15        0.633   0.048   0.000   0.682
 16        0.633   0.048   0.000   0.682
 17        0.633   0.048   0.000   0.682
 18        0.634   0.049   0.000   0.683
 19        0.634   0.048   0.000   0.682
 20        0.633   0.049   0.000   0.681
 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   0.681
 24        0.634   0.048   0.000   0.682
 25        0.617   0.119   0.000   0.735
 26        0.865   1.776   0.000   2.641
 27        0.868   1.782   0.000   2.649
 28        0.868   1.785   0.000   2.653
 29        0.867   1.778   0.000   2.645
 30        0.868   1.782   0.000   2.650
 31        0.866   1.777   0.000   2.643
 32        0.868   1.782   0.000   2.649
 33        0.864   1.775   0.000   2.639
 34        0.867   1.781   0.000   2.648
 35        0.867   1.780   0.000   2.647
 36        0.868   1.782   0.000   2.650
 37        0.866   1.776   0.000   2.643
 38        0.862   1.780   0.000   2.642
 39        0.863   1.786   0.000   2.649
 40        0.861   1.783   0.000   2.644
 41        0.862   1.785   0.000   2.647
 42        0.862   1.786   0.000   2.648
 43        0.861   1.781   0.000   2.642
 44        0.867   1.780   0.000   2.647
 45        0.868   1.781   0.000   2.648
 46        0.868   1.781   0.000   2.649
 47        0.867   1.781   0.000   2.649
 48        0.867   1.780   0.000   2.647
 49        0.867   1.780   0.000   2.648
 50        0.868   1.781   0.000   2.648
 51        0.867   1.780   0.000   2.647
 52        0.868   1.781   0.000   2.649
 53        0.868   1.781   0.000   2.649
 54        0.867   1.781   0.000   2.648
 55        0.867   1.780   0.000   2.647
 56        0.861   1.785   0.000   2.646
 57        0.862   1.787   0.000   2.649
 58        0.862   1.786   0.000   2.647
 59        0.862   1.786   0.000   2.648
 60        0.862   1.786   0.000   2.648
 61        0.862   1.785   0.000   2.646
 62        1.246   2.613   0.000   3.859
 63        1.251   2.608   0.000   3.859
 64        1.252   2.609   0.000   3.861
 65        1.251   2.603   0.000   3.854
 66        1.251   2.609   0.000   3.860
 67        1.251   2.601   0.000   3.852
 68        1.247   2.610   0.000   3.857
 69        1.251   2.608   0.000   3.859
 70        1.249   2.607   0.000   3.856
 71        1.251   2.603   0.000   3.854
 72        1.252   2.609   0.000   3.861
 73        1.251   2.602   0.000   3.853
 74        1.261   2.571   0.000   3.832
 75        1.261   2.564   0.000   3.825
 76        1.252   2.563   0.000   3.815
 77        1.260   2.564   0.000   3.824
 78        1.262   2.570   0.000   3.832
 79        1.261   2.563   0.000   3.824
 80        1.250   2.606   0.000   3.856
 81        1.252   2.603   0.000   3.855
 82        1.251   2.608   0.000   3.858
 83        1.250   2.608   0.000   3.859
 84        1.251   2.609   0.000   3.860
 85        1.250   2.608   0.000   3.859
 86        1.251   2.606   0.000   3.856
 87        1.252   2.602   0.000   3.854
 88        1.251   2.608   0.000   3.859
 89        1.250   2.609   0.000   3.859
 90        1.251   2.608   0.000   3.859
 91        1.250   2.608   0.000   3.858
 92        1.260   2.566   0.000   3.826
 93        1.260   2.565   0.000   3.825
 94        1.261   2.564   0.000   3.824
 95        1.261   2.565   0.000   3.825
 96        1.261   2.565   0.000   3.826
 97        1.260   2.564   0.000   3.825
 98        1.598   3.540   0.000   5.138
 99        1.597   3.543   0.000   5.140
100        1.599   3.539   0.000   5.138
101        1.597   3.542   0.000   5.139
102        1.597   3.542   0.000   5.139
103        1.597   3.542   0.000   5.139
104        1.597   3.542   0.000   5.139
105        1.597   3.542   0.000   5.139
106        1.597   3.542   0.000   5.139
107        1.597   3.542   0.000   5.139
108        1.597   3.542   0.000   5.139
109        1.597   3.542   0.000   5.139
110        1.572   3.499   0.000   5.072
------------------------------------------------
tot      107.979 278.713  58.975 445.667
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.025  -0.023  -3.454  -3.501
  2       -0.028  -0.037  -4.263  -4.329
  3        0.029   0.037   4.246   4.312
  4        0.028   0.036   4.272   4.336
  5        0.029   0.038   4.249   4.316
  6        0.028   0.036   4.274   4.338
  7        0.029   0.037   4.268   4.333
  8        0.028   0.036   4.279   4.343
  9       -0.028  -0.037  -4.261  -4.326
 10       -0.029  -0.038  -4.263  -4.330
 11       -0.029  -0.038  -4.260  -4.326
 12       -0.029  -0.038  -4.262  -4.329
 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       -0.009  -0.001   0.000  -0.010
 26        0.000   0.001   0.000   0.001
 27       -0.001  -0.003   0.000  -0.003
 28        0.001   0.003   0.000   0.004
 29        0.001   0.002   0.000   0.002
 30        0.001   0.002   0.000   0.003
 31        0.001   0.003   0.000   0.003
 32       -0.001  -0.003   0.000  -0.003
 33        0.000   0.001   0.000   0.001
 34        0.001   0.003   0.000   0.004
 35        0.001   0.001   0.000   0.002
 36        0.001   0.002   0.000   0.003
 37        0.001   0.003   0.000   0.003
 38       -0.000  -0.002   0.000  -0.002
 39       -0.000  -0.000   0.000  -0.001
 40       -0.000   0.001   0.000   0.000
 41       -0.000   0.001   0.000   0.001
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.002   0.000  -0.002
 44        0.001   0.002   0.000   0.003
 45        0.001   0.002   0.000   0.003
 46       -0.000  -0.002   0.000  -0.002
 47       -0.000  -0.002   0.000  -0.002
 48       -0.000  -0.002   0.000  -0.003
 49       -0.001  -0.003   0.000  -0.004
 50        0.001   0.002   0.000   0.003
 51        0.001   0.002   0.000   0.003
 52       -0.000  -0.002   0.000  -0.002
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000  -0.002   0.000  -0.003
 55       -0.001  -0.003   0.000  -0.003
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.000   0.000  -0.000
 59        0.000  -0.000   0.000  -0.000
 60        0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62        0.001   0.008   0.000   0.010
 63       -0.003  -0.006   0.000  -0.009
 64        0.006   0.014   0.000   0.020
 65        0.004   0.007   0.000   0.011
 66        0.004   0.005   0.000   0.008
 67        0.004   0.005   0.000   0.009
 68        0.001   0.007   0.000   0.008
 69       -0.004  -0.006   0.000  -0.010
 70        0.006   0.012   0.000   0.017
 71        0.004   0.009   0.000   0.013
 72        0.004   0.005   0.000   0.009
 73        0.004   0.004   0.000   0.008
 74        0.009   0.000   0.000   0.009
 75        0.007  -0.006   0.000   0.001
 76        0.006   0.032   0.000   0.038
 77       -0.007  -0.003   0.000  -0.010
 78        0.008  -0.000   0.000   0.008
 79        0.007  -0.005   0.000   0.001
 80        0.004   0.006   0.000   0.009
 81        0.005   0.008   0.000   0.013
 82       -0.004  -0.007   0.000  -0.011
 83       -0.003  -0.007   0.000  -0.010
 84       -0.003  -0.000   0.000  -0.003
 85       -0.003  -0.005   0.000  -0.008
 86        0.004   0.006   0.000   0.010
 87        0.005   0.008   0.000   0.012
 88       -0.003  -0.007   0.000  -0.011
 89       -0.003  -0.007   0.000  -0.010
 90       -0.003  -0.001   0.000  -0.004
 91       -0.003  -0.005   0.000  -0.008
 92       -0.007   0.004   0.000  -0.003
 93       -0.007   0.001   0.000  -0.006
 94        0.007   0.001   0.000   0.008
 95        0.007  -0.001   0.000   0.006
 96       -0.007   0.004   0.000  -0.003
 97       -0.007   0.001   0.000  -0.006
 98       -0.001  -0.010   0.000  -0.011
 99       -0.000   0.000   0.000   0.000
100       -0.001  -0.012   0.000  -0.013
101       -0.000  -0.001   0.000  -0.001
102       -0.000  -0.000   0.000  -0.001
103       -0.000  -0.002   0.000  -0.002
104       -0.000  -0.001   0.000  -0.001
105       -0.000   0.001   0.000   0.000
106        0.000  -0.001   0.000  -0.001
107       -0.000   0.000   0.000  -0.000
108       -0.000  -0.002   0.000  -0.002
109       -0.000  -0.002   0.000  -0.002
110       -0.003  -0.056   0.000  -0.059
------------------------------------------------
tot        0.028   0.007   0.824   0.859
 
    FORLOC:  cpu time    0.0694: real time    0.0694
    FORNL :  cpu time   20.3875: real time   20.4318
    STRESS:  cpu time   24.4586: real time   24.5238
    FORCOR:  cpu time    0.5011: real time    0.5016
    OFIELD:  cpu time    0.0013: 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)  -10.09662

 E6    (eV) :    -6.6836
 E8    (eV) :    -3.4130
 % E8        : 33.80
    FORVDW:  cpu time    0.5472: real time    0.5491

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   577.00828   577.00828   577.00828
  Ewald   42803.97660 -9294.48911 -9417.83105   120.26986    41.19975   138.10347
  Hartree 52876.42270  5299.86166  5268.54278    91.82214   148.97594   141.23732
  E(xc)   -2637.69226 -2645.73612 -2646.04843     0.02993    -0.39886    -0.16300
  Local  ************ -3931.47657 -3777.27742  -209.27743  -200.38754  -288.50685
  n-local  -104.40618   -87.28909   -90.04218     0.46089    -2.15270     0.71246
  augment   976.32163   971.65554   973.92217    -0.88452     2.59313    -0.70277
  Kinetic  9008.28316  9112.37987  9112.89374    -3.26410     9.95870     8.01783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.46559    -4.67560    -4.70534    -0.01479    -0.02090    -0.02728
  -------------------------------------------------------------------------------------
  Total      -1.42269    -2.76114    -3.53744    -0.85802    -0.23250    -1.32882
  in kB      -0.74086    -1.43785    -1.84210    -0.44681    -0.12107    -0.69198
  external pressure =       -1.34 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
 -----------------------------------------------------------------------------------------------
   -.139E+02 0.334E+03 -.185E+03   0.138E+02 -.338E+03 0.187E+03   0.107E+00 0.442E+01 -.244E+01
   -.389E+01 -.550E+03 0.319E+03   0.379E+01 0.547E+03 -.318E+03   0.105E+00 0.241E+01 -.155E+01
   -.554E+02 -.200E+02 0.708E+03   0.545E+02 0.194E+02 -.705E+03   0.819E+00 0.535E+00 -.298E+01
   0.627E+01 0.152E+02 -.653E+03   -.632E+01 -.151E+02 0.650E+03   0.463E-01 -.109E+00 0.295E+01
   0.458E+02 -.618E+03 -.347E+03   -.452E+02 0.616E+03 0.345E+03   -.636E+00 0.283E+01 0.143E+01
   -.506E+01 0.574E+03 0.318E+03   0.513E+01 -.571E+03 -.316E+03   -.739E-01 -.270E+01 -.147E+01
   -.505E+00 0.571E+03 -.329E+03   0.470E+00 -.568E+03 0.327E+03   0.374E-01 -.250E+01 0.145E+01
   0.132E+00 -.581E+03 0.337E+03   -.145E+00 0.578E+03 -.335E+03   0.112E-01 0.281E+01 -.160E+01
   0.197E+02 -.366E+01 0.659E+03   -.198E+02 0.364E+01 -.656E+03   0.138E+00 0.160E-01 -.300E+01
   -.113E+02 -.214E+01 -.636E+03   0.111E+02 0.207E+01 0.633E+03   0.168E+00 0.620E-01 0.287E+01
   -.174E+02 -.571E+03 -.327E+03   0.175E+02 0.569E+03 0.325E+03   -.123E+00 0.265E+01 0.143E+01
   0.120E+02 0.554E+03 0.325E+03   -.119E+02 -.552E+03 -.324E+03   -.165E+00 -.244E+01 -.158E+01
   -.516E+02 0.414E+02 -.489E+02   0.570E+02 -.427E+02 0.512E+02   -.537E+01 0.123E+01 -.237E+01
   0.509E+02 -.336E+02 0.623E+02   -.562E+02 0.350E+02 -.646E+02   0.532E+01 -.137E+01 0.228E+01
   0.533E+02 -.383E+02 -.594E+02   -.586E+02 0.397E+02 0.618E+02   0.529E+01 -.136E+01 -.233E+01
   -.530E+02 0.315E+02 0.621E+02   0.583E+02 -.328E+02 -.645E+02   -.528E+01 0.135E+01 0.236E+01
   -.518E+02 -.714E+02 -.146E+01   0.571E+02 0.741E+02 0.144E+01   -.531E+01 -.266E+01 0.158E-01
   0.514E+02 0.611E+02 -.113E+02   -.568E+02 -.637E+02 0.112E+02   0.539E+01 0.256E+01 0.241E-01
   -.547E+02 0.348E+02 -.612E+02   0.600E+02 -.362E+02 0.635E+02   -.530E+01 0.134E+01 -.230E+01
   0.558E+02 -.310E+02 0.588E+02   -.612E+02 0.322E+02 -.609E+02   0.540E+01 -.122E+01 0.215E+01
   0.532E+02 -.358E+02 -.615E+02   -.585E+02 0.371E+02 0.638E+02   0.530E+01 -.133E+01 -.230E+01
   -.532E+02 0.355E+02 0.614E+02   0.585E+02 -.368E+02 -.637E+02   -.531E+01 0.132E+01 0.231E+01
   -.555E+02 -.665E+02 -.288E+01   0.609E+02 0.690E+02 0.290E+01   -.540E+01 -.248E+01 -.172E-01
   0.546E+02 0.701E+02 0.423E+00   -.600E+02 -.728E+02 -.424E+00   0.531E+01 0.266E+01 0.316E-02
   0.696E+02 0.894E+02 -.107E+03   -.756E+02 -.899E+02 0.112E+03   0.599E+01 0.574E+00 -.545E+01
   -.251E+02 0.156E+03 0.388E+02   0.247E+02 -.160E+03 -.412E+02   0.371E+00 0.388E+01 0.230E+01
   0.426E+02 -.153E+03 0.800E-01   -.422E+02 0.157E+03 0.225E+01   -.350E+00 -.333E+01 -.232E+01
   -.485E+02 -.961E+02 0.138E+03   0.481E+02 0.998E+02 -.140E+03   0.388E+00 -.373E+01 0.171E+01
   0.499E+02 0.709E+02 -.132E+03   -.494E+02 -.744E+02 0.133E+03   -.373E+00 0.357E+01 -.169E+01
   -.389E+02 -.777E+02 -.137E+03   0.385E+02 0.774E+02 0.141E+03   0.367E+00 0.350E+00 -.402E+01
   0.429E+02 0.666E+02 0.119E+03   -.425E+02 -.662E+02 -.123E+03   -.341E+00 -.390E+00 0.395E+01
   -.432E+02 -.783E+02 0.133E+03   0.428E+02 0.779E+02 -.137E+03   0.358E+00 0.333E+00 0.400E+01
   0.287E+02 0.457E+02 -.155E+03   -.283E+02 -.456E+02 0.159E+03   -.390E+00 -.590E-01 -.439E+01
   0.489E+02 -.172E+03 0.350E+01   -.485E+02 0.175E+03 -.586E+01   -.342E+00 -.337E+01 0.235E+01
   -.506E+02 0.147E+03 0.267E+00   0.502E+02 -.150E+03 0.201E+01   0.346E+00 0.320E+01 -.227E+01
   0.389E+02 0.810E+02 0.133E+03   -.385E+02 -.847E+02 -.134E+03   -.334E+00 0.367E+01 0.169E+01
   -.409E+02 -.685E+02 -.119E+03   0.406E+02 0.722E+02 0.121E+03   0.288E+00 -.366E+01 -.165E+01
   -.101E+03 0.940E+02 -.101E+03   0.105E+03 -.950E+02 0.103E+03   -.367E+01 0.100E+01 -.157E+01
   0.107E+03 -.775E+02 0.141E+03   -.110E+03 0.784E+02 -.143E+03   0.326E+01 -.894E+00 0.150E+01
   0.116E+03 -.919E+02 -.135E+03   -.119E+03 0.929E+02 0.137E+03   0.315E+01 -.916E+00 -.146E+01
   -.116E+03 0.673E+02 0.142E+03   0.119E+03 -.681E+02 -.144E+03   -.315E+01 0.819E+00 0.154E+01
   -.109E+03 -.164E+03 -.318E+01   0.112E+03 0.166E+03 0.319E+01   -.318E+01 -.172E+01 -.383E-02
   0.103E+03 0.132E+03 -.295E+02   -.106E+03 -.134E+03 0.295E+02   0.338E+01 0.172E+01 -.579E-01
   -.573E+02 0.156E+03 -.216E+01   0.568E+02 -.159E+03 -.125E+00   0.375E+00 0.330E+01 0.228E+01
   0.603E+02 -.145E+03 0.339E+01   -.598E+02 0.148E+03 -.124E+01   -.462E+00 -.326E+01 -.214E+01
   -.486E+02 -.779E+02 0.135E+03   0.482E+02 0.815E+02 -.136E+03   0.362E+00 -.364E+01 0.170E+01
   0.486E+02 0.762E+02 -.135E+03   -.482E+02 -.799E+02 0.137E+03   -.361E+00 0.366E+01 -.172E+01
   -.634E+02 -.835E+02 -.146E+03   0.630E+02 0.830E+02 0.150E+03   0.347E+00 0.473E+00 -.411E+01
   0.542E+02 0.778E+02 0.135E+03   -.538E+02 -.775E+02 -.139E+03   -.348E+00 -.369E+00 0.402E+01
   -.593E+02 -.762E+02 0.123E+03   0.588E+02 0.759E+02 -.127E+03   0.432E+00 0.239E+00 0.389E+01
   0.575E+02 0.778E+02 -.134E+03   -.571E+02 -.775E+02 0.138E+03   -.342E+00 -.336E+00 -.400E+01
   0.480E+02 -.156E+03 -.871E+00   -.476E+02 0.160E+03 -.145E+01   -.355E+00 -.329E+01 0.231E+01
   -.481E+02 0.155E+03 0.728E+00   0.477E+02 -.158E+03 0.161E+01   0.351E+00 0.331E+01 -.233E+01
   0.660E+02 0.833E+02 0.146E+03   -.656E+02 -.871E+02 -.147E+03   -.323E+00 0.380E+01 0.165E+01
   -.544E+02 -.770E+02 -.136E+03   0.540E+02 0.807E+02 0.138E+03   0.353E+00 -.369E+01 -.172E+01
   -.122E+03 0.804E+02 -.142E+03   0.125E+03 -.813E+02 0.143E+03   -.312E+01 0.840E+00 -.145E+01
   0.129E+03 -.681E+02 0.140E+03   -.132E+03 0.688E+02 -.142E+03   0.325E+01 -.727E+00 0.143E+01
   0.115E+03 -.825E+02 -.141E+03   -.118E+03 0.833E+02 0.143E+03   0.315E+01 -.826E+00 -.146E+01
   -.115E+03 0.813E+02 0.141E+03   0.118E+03 -.821E+02 -.142E+03   -.316E+01 0.846E+00 0.145E+01
   -.128E+03 -.156E+03 -.119E+02   0.131E+03 0.157E+03 0.120E+02   -.323E+01 -.160E+01 -.758E-01
   0.122E+03 0.161E+03 0.106E+01   -.125E+03 -.163E+03 -.105E+01   0.315E+01 0.167E+01 -.484E-02
   -.503E+02 0.211E+03 0.148E+02   0.733E+02 -.212E+03 -.181E+01   -.230E+02 0.921E+00 -.130E+02
   0.933E+02 -.254E+03 0.799E+02   -.117E+03 0.256E+03 -.960E+02   0.239E+02 -.177E+01 0.160E+02
   -.973E+02 -.845E+02 0.263E+03   0.121E+03 0.713E+02 -.273E+03   -.243E+02 0.133E+02 0.997E+01
   0.103E+03 0.609E+02 -.258E+03   -.127E+03 -.475E+02 0.267E+03   0.240E+02 -.134E+02 -.953E+01
   -.841E+02 -.193E+03 -.184E+03   0.108E+03 0.208E+03 0.178E+03   -.238E+02 -.148E+02 0.660E+01
   0.999E+02 0.184E+03 0.173E+03   -.124E+03 -.198E+03 -.167E+03   0.244E+02 0.143E+02 -.673E+01
   0.551E+02 0.976E+02 -.194E+03   -.783E+02 -.110E+03 0.188E+03   0.232E+02 0.120E+02 0.587E+01
   -.946E+02 -.196E+03 0.181E+03   0.118E+03 0.211E+03 -.174E+03   -.239E+02 -.148E+02 -.662E+01
   0.942E+02 -.274E+03 -.748E+02   -.118E+03 0.276E+03 0.912E+02   0.238E+02 -.170E+01 -.164E+02
   -.105E+03 0.251E+03 0.738E+02   0.130E+03 -.252E+03 -.902E+02   -.241E+02 0.157E+01 0.164E+02
   0.841E+02 0.651E+02 0.255E+03   -.108E+03 -.519E+02 -.265E+03   0.239E+02 -.132E+02 0.956E+01
   -.957E+02 -.552E+02 -.250E+03   0.120E+03 0.423E+02 0.259E+03   -.242E+02 0.130E+02 -.913E+01
   0.262E+02 -.246E+01 0.633E+02   -.261E+02 0.290E+02 -.496E+02   -.612E-01 -.266E+02 -.137E+02
   -.405E+01 -.273E+02 -.183E+02   0.398E+01 0.201E+01 0.367E+01   0.671E-01 0.254E+02 0.147E+02
   0.145E+01 -.577E+02 0.239E+02   -.147E+01 0.342E+02 -.105E+02   0.198E-01 0.236E+02 -.134E+02
   -.573E+00 0.326E+02 -.191E+02   0.454E+00 -.755E+01 0.449E+01   0.121E+00 -.252E+02 0.147E+02
   -.265E+02 -.477E+02 -.312E+02   0.267E+02 0.489E+02 0.144E+01   -.147E+00 -.118E+01 0.299E+02
   0.360E+01 0.336E+01 0.333E+02   -.356E+01 -.346E+01 -.398E+01   -.436E-01 0.103E+00 -.294E+02
   -.108E+03 0.258E+03 -.798E+02   0.132E+03 -.259E+03 0.959E+02   -.238E+02 0.160E+01 -.161E+02
   0.119E+03 -.240E+03 0.662E+02   -.144E+03 0.241E+03 -.820E+02   0.248E+02 -.103E+01 0.158E+02
   -.972E+02 -.598E+02 0.261E+03   0.121E+03 0.468E+02 -.271E+03   -.239E+02 0.131E+02 0.943E+01
   0.972E+02 0.561E+02 -.262E+03   -.121E+03 -.431E+02 0.271E+03   0.237E+02 -.130E+02 -.945E+01
   -.121E+03 -.202E+03 -.189E+03   0.145E+03 0.216E+03 0.183E+03   -.246E+02 -.136E+02 0.604E+01
   0.102E+03 0.198E+03 0.183E+03   -.125E+03 -.213E+03 -.177E+03   0.237E+02 0.147E+02 -.661E+01
   0.108E+03 0.197E+03 -.183E+03   -.132E+03 -.211E+03 0.176E+03   0.239E+02 0.148E+02 0.674E+01
   -.118E+03 -.179E+03 0.176E+03   0.142E+03 0.193E+03 -.169E+03   -.248E+02 -.141E+02 -.702E+01
   0.962E+02 -.257E+03 -.804E+02   -.120E+03 0.259E+03 0.965E+02   0.238E+02 -.159E+01 -.161E+02
   -.957E+02 0.256E+03 0.834E+02   0.119E+03 -.257E+03 -.995E+02   -.237E+02 0.167E+01 0.161E+02
   0.124E+03 0.594E+02 0.272E+03   -.149E+03 -.473E+02 -.280E+03   0.247E+02 -.121E+02 0.878E+01
   -.102E+03 -.581E+02 -.264E+03   0.126E+03 0.451E+02 0.273E+03   -.236E+02 0.131E+02 -.939E+01
   -.114E+02 0.331E+02 0.136E+02   0.115E+02 -.785E+01 0.800E+00   -.134E+00 -.253E+02 -.145E+02
   0.105E+02 -.224E+02 -.267E+02   -.107E+02 -.295E+01 0.128E+02   0.164E+00 0.255E+02 0.140E+02
   -.489E+00 -.293E+02 0.163E+02   0.503E+00 0.394E+01 -.171E+01   -.138E-01 0.254E+02 -.147E+02
   0.110E+01 0.270E+02 -.136E+02   -.116E+01 -.172E+01 -.106E+01   0.596E-01 -.254E+02 0.148E+02
   0.109E+02 0.359E+01 -.348E+02   -.109E+02 -.356E+01 0.563E+01   0.817E-02 -.320E-01 0.293E+02
   -.837E+01 0.851E+01 0.340E+02   0.849E+01 -.910E+01 -.508E+01   -.117E+00 0.595E+00 -.290E+02
   0.213E+02 -.535E+02 -.453E+03   -.210E+02 0.533E+02 0.455E+03   -.292E+00 0.149E+00 -.231E+01
   0.114E+02 0.156E+02 0.422E+03   -.115E+02 -.156E+02 -.425E+03   0.121E+00 0.108E-01 0.258E+01
   -.107E+02 0.334E+03 0.327E+03   0.103E+02 -.336E+03 -.328E+03   0.416E+00 0.214E+01 0.109E+01
   -.111E+02 -.361E+03 -.220E+03   0.112E+02 0.363E+03 0.221E+03   -.749E-01 -.225E+01 -.134E+01
   0.169E+02 -.399E+03 0.202E+03   -.170E+02 0.401E+03 -.203E+03   0.890E-01 -.226E+01 0.125E+01
   0.984E+01 0.375E+03 -.224E+03   -.991E+01 -.377E+03 0.225E+03   0.687E-01 0.223E+01 -.129E+01
   -.124E+01 -.280E+01 -.444E+03   0.121E+01 0.281E+01 0.447E+03   0.231E-01 -.206E-01 -.256E+01
   -.830E+01 -.293E+02 0.439E+03   0.850E+01 0.293E+02 -.441E+03   -.193E+00 -.291E-01 0.258E+01
   0.299E+01 0.384E+03 0.224E+03   -.298E+01 -.386E+03 -.225E+03   -.153E-01 0.221E+01 0.129E+01
   0.910E+01 -.395E+03 -.193E+03   -.929E+01 0.398E+03 0.194E+03   0.195E+00 -.225E+01 -.126E+01
   -.189E+02 -.373E+03 0.246E+03   0.190E+02 0.375E+03 -.247E+03   -.133E+00 -.223E+01 0.131E+01
   -.128E+02 0.385E+03 -.204E+03   0.129E+02 -.388E+03 0.205E+03   -.112E+00 0.225E+01 -.129E+01
   -.490E+02 0.640E+03 -.331E+03   0.787E+02 -.657E+03 0.315E+03   -.296E+02 0.167E+02 0.159E+02
 -----------------------------------------------------------------------------------------------
   0.233E+02 -.219E+02 -.893E+01   -.853E-13 0.114E-11 0.568E-12   -.233E+02 0.219E+02 0.892E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.78955      2.57595      2.68488        -0.002039     -0.003864      0.004317
     -0.00094      4.57979     10.04106         0.002501     -0.005931      0.002895
      5.56533      3.64012      0.89718        -0.002222      0.002434      0.006507
     -2.75207      3.64418     11.75553        -0.001861      0.003383     -0.003682
     -0.01750      4.67461      2.73472        -0.000931      0.005343     -0.005006
      2.75195      2.62333      9.98305        -0.001324     -0.001588     -0.000481
     11.05550      2.67225      2.68120         0.001832     -0.001589     -0.002692
      8.28782      4.65669      9.98353        -0.002207     -0.005443      0.000496
     13.82100      3.68273      1.00567         0.001827     -0.000469      0.000653
      5.52177      3.63217     11.63590        -0.000507     -0.002705     -0.003703
      8.29316      4.62583      2.64026         0.000403     -0.008387     -0.001130
     11.05445      2.70756     10.04604        -0.000946      0.005252     -0.000290
      2.32956     -0.51287      1.04282         0.003823      0.001716      0.002858
      0.52055      7.89295     11.62613        -0.004701     -0.000060     -0.003983
      0.51359      7.87040      1.13146        -0.001200      0.000839      0.004982
      2.25140     -0.68201     11.67149         0.006369     -0.000708     -0.004075
     -0.51068      4.86568      6.37417         0.004578      0.004088      0.000596
      3.19886      2.52413      6.25374        -0.004479     -0.003014     -0.003012
      7.80478     13.98341      1.04469         0.006019     -0.004341      0.003738
     11.55077     -6.70602     11.70826        -0.004634      0.004447     -0.005268
      8.79206      7.93573      1.04690        -0.005981     -0.000411      0.001299
     10.55324     -0.59600     11.62219         0.007100     -0.002759     -0.001210
      7.79108      4.81197      6.27426         0.004934      0.004819     -0.001829
     11.53821      2.43422      6.37531        -0.005173     -0.006679      0.002276
      2.09033      0.93124      4.19397        -0.021346      0.008732     -0.002626
      0.69925      0.92686      0.85556        -0.002426      0.004491     -0.002813
      2.14696      6.43865     11.78995         0.001350     -0.001795      0.000042
      3.39232      6.06712      0.34462         0.003433     -0.001853      0.000812
     -0.62806      1.12136     12.46154         0.002116     -0.001034      0.003372
     -2.14372      3.99926      5.20761        -0.001273      0.000778      0.001461
      4.86184      3.31652      7.43218        -0.001322      0.001748     -0.002737
     -2.13988      3.99492      7.54558         0.000470     -0.000565      0.000203
      4.83820      3.37752      5.08579         0.002363      0.002678     -0.001969
      2.14198      6.41529      0.95911         0.003059     -0.003005      0.000307
      0.62701      0.76999     11.84837         0.004033     -0.002200      0.003450
      7.68238      1.14311      0.27615         0.002590     -0.000794     -0.000416
     -4.85611      6.18180     12.43177         0.000561      0.003161     -0.002291
      1.35975     -0.27917      0.61147         0.004128      0.002889     -0.000312
      1.48581      7.63736     12.05560        -0.002072     -0.001880     -0.003226
      1.47570      7.61552      0.69384        -0.000361      0.001890      0.001654
      1.29121     -0.42764     12.11314         0.004288      0.000987      0.000159
     -1.47582      4.36549      6.37631         0.001947      0.000984      0.001954
      4.17522      2.99963      6.25579        -0.002513      0.000537      0.000292
      8.94055      0.79353      0.88108        -0.000106     -0.000352     -0.002133
     10.43949      6.51032     11.84926         0.000958      0.005248     -0.000588
     11.68558      6.14428      0.27912         0.000816     -0.000936      0.001879
      7.65927      1.19417     12.38950        -0.000204     -0.002458     -0.000018
      6.12566      4.02217      5.09933        -0.002044     -0.000625     -0.001042
     13.17199      3.29915      7.54549        -0.000549     -0.001854      0.001227
      6.13894      3.98118      7.43985         0.000326      0.002495     -0.002458
     13.16940      3.30089      5.20506         0.000622      0.000196      0.000733
     10.42574      6.49101      0.88109        -0.000548     -0.002125     -0.001256
      8.91884      0.84695     11.78722         0.001913     -0.001435      0.000214
     15.98327      1.24056      0.29269         0.003264      0.002054     -0.001004
      3.40632      6.08763     12.39089         0.000524     -0.001732     -0.000301
      6.83952     14.23611      0.61316         0.004234     -0.002264      0.000629
     12.53331     -6.93627     12.11246        -0.002465      0.002976     -0.003353
      9.75750      7.68645      0.61378        -0.003601     -0.000387      0.000229
      9.58769     -0.34762     12.05544         0.004020     -0.001866      0.000329
      6.80887      4.34593      6.27197         0.003858      0.002376     -0.001482
     12.50400      2.93329      6.37555        -0.002907     -0.002746      0.001809
      1.05194      2.01706      1.62513        -0.010128      0.009771     -0.005397
      1.80034      5.39553     10.96232         0.004763     -0.006845      0.002140
      3.73488      4.82749      0.82371        -0.003741     -0.001012      0.004014
     -0.97142      2.36058     11.96812         0.005523      0.000434     -0.002075
     -1.80262      4.19896      3.89104        -0.007709     -0.003033     -0.005188
      4.52668      3.10115      8.75128         0.004050      0.005810      0.001175
      4.49338      3.24649      3.75493         0.009019      0.006780     -0.003716
     -1.79554      4.18644      8.86357        -0.004609     -0.005880      0.002241
      1.80763      5.36822      1.78629         0.005346     -0.002944     -0.005402
      0.96407      1.81050     11.01215        -0.003599      0.003116      0.005316
      7.34611      2.38530      0.75871         0.006291      0.000902      0.003636
     -4.52569      4.92976     11.96158        -0.005086      0.003780     -0.005677
      0.05801      2.89352      1.54514        -0.004321      0.006025      0.001800
      2.76787      4.48767     11.06392         0.000399     -0.007516     -0.001445
      2.77422      4.45436      1.66743        -0.000079     -0.004732      0.001789
     -0.00538      2.71553     11.12276         0.000925      0.003894     -0.002046
      5.49074      3.75135      3.03979        -0.001155     -0.001875     -0.005221
     -2.76389      3.64224      9.59630         0.000621     -0.000653      0.007681
      9.28329      1.84021      1.70684        -0.005606      0.004152     -0.003808
     10.08366      5.45270     11.04523         0.003792     -0.003941      0.001008
     12.02805      4.90565      0.76984        -0.005023     -0.001789      0.006319
      7.31587      2.43185     11.89582         0.004596     -0.002793     -0.006429
      6.48129      4.22892      3.78558        -0.008373     -0.004337     -0.002129
     12.83441      3.10161      8.86483         0.005600      0.003736      0.003417
     12.83121      3.10580      3.88518         0.003907      0.003377     -0.003863
      6.49274      4.14957      8.75859        -0.004166     -0.004920     -0.000793
     10.08540      5.44628      1.70853         0.004461     -0.006217     -0.002076
      9.25792      1.88995     10.95656        -0.003543      0.003847      0.004289
     15.63403      2.48565      0.76567         0.008675      0.003147      0.004000
      3.74206      4.84723     11.89837        -0.005091     -0.002007     -0.005489
      8.31469      2.74803      1.59464         0.000940      0.002193      0.000610
     11.05835      4.55386     11.14885         0.000161     -0.003862     -0.002077
     11.05711      4.54201      1.60494        -0.000138     -0.006370      0.004003
      8.28581      2.79363     11.05863         0.000260      0.002285     -0.000290
     13.80195      3.65412      3.15668        -0.000602      0.001726     -0.004136
      5.51458      3.61399      9.48397        -0.000867      0.001870      0.003875
      1.35276      3.68935      4.44340         0.003513      0.006678      0.000995
      1.33059      3.55991      8.26272        -0.000742      0.001734     -0.008242
      4.14103      1.74390      0.73469         0.003361     -0.012303      0.024933
     -1.33992      5.61456     11.78787         0.000017      0.008421     -0.000554
     -1.40431      5.72131      1.03644        -0.004304      0.011106     -0.006407
     -4.15981      1.66581     11.78851        -0.000522     -0.005645      0.002988
      9.65710      3.65849      4.41416        -0.001217     -0.002639      0.006638
      9.71612      3.75172      8.26682         0.001658     -0.005889     -0.005722
     12.45880      1.66428      0.96276         0.000817     -0.007005     -0.002485
      6.86067      5.69419     11.62573        -0.000575      0.000258      0.008815
      6.95716      5.62409      0.84720         0.004654      0.007785     -0.005108
      4.17003      1.59350     11.65301         0.002826     -0.006851      0.002907
      2.81740      0.98204      3.54386        -0.013297      0.011543      0.006201
 -----------------------------------------------------------------------------------
    total drift:                               -0.010596     -0.012792     -0.013397


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -830.10916253 eV

  energy  without entropy=     -830.10916253  energy(sigma->0) =     -830.10916253
 


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


    POTLOK:  cpu time    0.4204: real time    0.4206


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


 stress matrix after NEB project (eV)
     -1.42269     -0.85802     -1.32882
     -0.85802     -2.76114     -0.23250
     -1.32882     -0.23250     -3.53744
  FORCES: max atom, RMS     0.028006    0.007436
  FORCE total and by dimension    0.077985    0.024933
  Stress total and by dimension    5.222401    3.537438
 writing wavefunctions
     LOOP+:  cpu time  152.4641: real time  153.1877
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.280   6.300   4.877  11.457
  2        0.224   6.203   4.918  11.344
  3        0.228   6.211   4.921  11.361
  4        0.221   6.199   4.917  11.338
  5        0.228   6.210   4.920  11.358
  6        0.220   6.198   4.918  11.337
  7        0.223   6.201   4.917  11.341
  8        0.220   6.197   4.919  11.336
  9        0.223   6.202   4.917  11.343
 10        0.224   6.203   4.916  11.343
 11        0.224   6.203   4.917  11.344
 12        0.224   6.203   4.917  11.344
 13        0.630   0.049   0.000   0.679
 14        0.633   0.049   0.000   0.681
 15        0.633   0.048   0.000   0.682
 16        0.633   0.048   0.000   0.682
 17        0.633   0.048   0.000   0.682
 18        0.634   0.049   0.000   0.683
 19        0.634   0.048   0.000   0.682
 20        0.633   0.049   0.000   0.681
 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   0.681
 24        0.634   0.048   0.000   0.682
 25        0.617   0.119   0.000   0.735
 26        0.865   1.776   0.000   2.641
 27        0.868   1.782   0.000   2.649
 28        0.868   1.785   0.000   2.653
 29        0.867   1.778   0.000   2.645
 30        0.868   1.782   0.000   2.650
 31        0.866   1.777   0.000   2.643
 32        0.868   1.782   0.000   2.649
 33        0.864   1.775   0.000   2.639
 34        0.867   1.781   0.000   2.648
 35        0.867   1.780   0.000   2.647
 36        0.868   1.782   0.000   2.650
 37        0.866   1.776   0.000   2.643
 38        0.862   1.780   0.000   2.642
 39        0.863   1.786   0.000   2.649
 40        0.861   1.783   0.000   2.644
 41        0.862   1.785   0.000   2.647
 42        0.862   1.786   0.000   2.648
 43        0.861   1.781   0.000   2.642
 44        0.867   1.780   0.000   2.647
 45        0.868   1.781   0.000   2.648
 46        0.868   1.781   0.000   2.649
 47        0.867   1.781   0.000   2.649
 48        0.867   1.780   0.000   2.647
 49        0.867   1.780   0.000   2.648
 50        0.868   1.781   0.000   2.648
 51        0.867   1.780   0.000   2.647
 52        0.868   1.781   0.000   2.649
 53        0.868   1.781   0.000   2.649
 54        0.867   1.781   0.000   2.648
 55        0.867   1.780   0.000   2.647
 56        0.861   1.785   0.000   2.646
 57        0.862   1.787   0.000   2.649
 58        0.862   1.786   0.000   2.647
 59        0.862   1.786   0.000   2.648
 60        0.862   1.786   0.000   2.648
 61        0.862   1.785   0.000   2.646
 62        1.246   2.613   0.000   3.859
 63        1.251   2.608   0.000   3.859
 64        1.252   2.609   0.000   3.861
 65        1.251   2.603   0.000   3.854
 66        1.251   2.609   0.000   3.860
 67        1.251   2.601   0.000   3.852
 68        1.247   2.610   0.000   3.857
 69        1.251   2.608   0.000   3.859
 70        1.249   2.607   0.000   3.856
 71        1.251   2.603   0.000   3.854
 72        1.252   2.609   0.000   3.861
 73        1.251   2.602   0.000   3.853
 74        1.261   2.571   0.000   3.832
 75        1.261   2.564   0.000   3.825
 76        1.252   2.563   0.000   3.815
 77        1.260   2.564   0.000   3.824
 78        1.262   2.570   0.000   3.832
 79        1.261   2.563   0.000   3.824
 80        1.250   2.606   0.000   3.856
 81        1.252   2.603   0.000   3.855
 82        1.251   2.608   0.000   3.858
 83        1.250   2.608   0.000   3.859
 84        1.251   2.609   0.000   3.860
 85        1.250   2.608   0.000   3.859
 86        1.251   2.606   0.000   3.856
 87        1.252   2.602   0.000   3.854
 88        1.251   2.608   0.000   3.859
 89        1.250   2.609   0.000   3.859
 90        1.251   2.608   0.000   3.859
 91        1.250   2.608   0.000   3.858
 92        1.260   2.566   0.000   3.826
 93        1.260   2.565   0.000   3.825
 94        1.261   2.564   0.000   3.824
 95        1.261   2.565   0.000   3.825
 96        1.261   2.565   0.000   3.826
 97        1.260   2.564   0.000   3.825
 98        1.598   3.540   0.000   5.138
 99        1.597   3.543   0.000   5.140
100        1.599   3.539   0.000   5.138
101        1.597   3.542   0.000   5.139
102        1.597   3.542   0.000   5.139
103        1.597   3.542   0.000   5.139
104        1.597   3.542   0.000   5.139
105        1.597   3.542   0.000   5.139
106        1.597   3.542   0.000   5.139
107        1.597   3.542   0.000   5.139
108        1.597   3.542   0.000   5.139
109        1.597   3.542   0.000   5.139
110        1.572   3.499   0.000   5.072
------------------------------------------------
tot      107.979 278.713  58.975 445.667
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.025  -0.023  -3.454  -3.501
  2       -0.028  -0.037  -4.263  -4.329
  3        0.029   0.037   4.246   4.312
  4        0.028   0.036   4.272   4.336
  5        0.029   0.038   4.249   4.316
  6        0.028   0.036   4.274   4.338
  7        0.029   0.037   4.268   4.333
  8        0.028   0.036   4.279   4.343
  9       -0.028  -0.037  -4.261  -4.326
 10       -0.029  -0.038  -4.263  -4.330
 11       -0.029  -0.038  -4.260  -4.326
 12       -0.029  -0.038  -4.262  -4.329
 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       -0.009  -0.001   0.000  -0.010
 26        0.000   0.001   0.000   0.001
 27       -0.001  -0.003   0.000  -0.003
 28        0.001   0.003   0.000   0.004
 29        0.001   0.002   0.000   0.002
 30        0.001   0.002   0.000   0.003
 31        0.001   0.003   0.000   0.003
 32       -0.001  -0.003   0.000  -0.003
 33        0.000   0.001   0.000   0.001
 34        0.001   0.003   0.000   0.004
 35        0.001   0.001   0.000   0.002
 36        0.001   0.002   0.000   0.003
 37        0.001   0.003   0.000   0.003
 38       -0.000  -0.002   0.000  -0.002
 39       -0.000  -0.000   0.000  -0.001
 40       -0.000   0.001   0.000   0.000
 41       -0.000   0.001   0.000   0.001
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.002   0.000  -0.002
 44        0.001   0.002   0.000   0.003
 45        0.001   0.002   0.000   0.003
 46       -0.000  -0.002   0.000  -0.002
 47       -0.000  -0.002   0.000  -0.002
 48       -0.000  -0.002   0.000  -0.003
 49       -0.001  -0.003   0.000  -0.004
 50        0.001   0.002   0.000   0.003
 51        0.001   0.002   0.000   0.003
 52       -0.000  -0.002   0.000  -0.002
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000  -0.002   0.000  -0.003
 55       -0.001  -0.003   0.000  -0.003
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.000   0.000  -0.000
 59        0.000  -0.000   0.000  -0.000
 60        0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62        0.001   0.008   0.000   0.010
 63       -0.003  -0.006   0.000  -0.009
 64        0.006   0.014   0.000   0.020
 65        0.004   0.007   0.000   0.011
 66        0.004   0.005   0.000   0.008
 67        0.004   0.005   0.000   0.009
 68        0.001   0.007   0.000   0.008
 69       -0.004  -0.006   0.000  -0.010
 70        0.006   0.012   0.000   0.017
 71        0.004   0.009   0.000   0.013
 72        0.004   0.005   0.000   0.009
 73        0.004   0.004   0.000   0.008
 74        0.009   0.000   0.000   0.009
 75        0.007  -0.006   0.000   0.001
 76        0.006   0.032   0.000   0.038
 77       -0.007  -0.003   0.000  -0.010
 78        0.008  -0.000   0.000   0.008
 79        0.007  -0.005   0.000   0.001
 80        0.004   0.006   0.000   0.009
 81        0.005   0.008   0.000   0.013
 82       -0.004  -0.007   0.000  -0.011
 83       -0.003  -0.007   0.000  -0.010
 84       -0.003  -0.000   0.000  -0.003
 85       -0.003  -0.005   0.000  -0.008
 86        0.004   0.006   0.000   0.010
 87        0.005   0.008   0.000   0.012
 88       -0.003  -0.007   0.000  -0.011
 89       -0.003  -0.007   0.000  -0.010
 90       -0.003  -0.001   0.000  -0.004
 91       -0.003  -0.005   0.000  -0.008
 92       -0.007   0.004   0.000  -0.003
 93       -0.007   0.001   0.000  -0.006
 94        0.007   0.001   0.000   0.008
 95        0.007  -0.001   0.000   0.006
 96       -0.007   0.004   0.000  -0.003
 97       -0.007   0.001   0.000  -0.006
 98       -0.001  -0.010   0.000  -0.011
 99       -0.000   0.000   0.000   0.000
100       -0.001  -0.012   0.000  -0.013
101       -0.000  -0.001   0.000  -0.001
102       -0.000  -0.000   0.000  -0.001
103       -0.000  -0.002   0.000  -0.002
104       -0.000  -0.001   0.000  -0.001
105       -0.000   0.001   0.000   0.000
106        0.000  -0.001   0.000  -0.001
107       -0.000   0.000   0.000  -0.000
108       -0.000  -0.002   0.000  -0.002
109       -0.000  -0.002   0.000  -0.002
110       -0.003  -0.056   0.000  -0.059
------------------------------------------------
tot        0.028   0.007   0.824   0.859
 

 total amount of memory used by VASP on root node   227995. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      43710. kBytes
   fftplans  :       9758. kBytes
   grid      :      30080. kBytes
   one-center:        342. kBytes
   wavefun   :     114105. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      248.105
                            User time (sec):      245.174
                          System time (sec):        2.931
                         Elapsed time (sec):      251.229
  
                   Maximum memory used (kb):      431868.
                   Average memory used (kb):           0.
  
                          Minor page faults:        97562
                          Major page faults:           10
                 Voluntary context switches:         7006
