 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.03  20:46:03
 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  0.250  0.281  0.219- 109 1.66  67 2.08  61 2.08  75 2.26  99 2.30  97 2.30
   2  0.250  0.710  0.790-  76 2.15  62 2.18  68 2.18 100 2.43  98 2.43
   3  0.394  0.290  0.075-  77 2.12  63 2.15  71 2.18 107 2.42  99 2.46
   4  0.107  0.712  0.924-  78 2.16  72 2.19  64 2.19 102 2.44 100 2.44
   5  0.106  0.425  0.210-  73 2.12  69 2.15  65 2.18 101 2.42  97 2.46
   6  0.393  0.576  0.788-  74 2.16  66 2.19  70 2.19  98 2.44 108 2.44
   7  0.750  0.289  0.211-  93 2.14  85 2.20  79 2.20 103 2.44 105 2.44
   8  0.750  0.712  0.788-  94 2.15  86 2.24  80 2.24 104 2.42 106 2.42
   9  0.896  0.289  0.077-  95 2.14  89 2.20  81 2.20 105 2.43 101 2.44
  10  0.605  0.709  0.920-  96 2.15  82 2.19  90 2.19 108 2.43 106 2.45
  11  0.605  0.423  0.211-  91 2.14  83 2.20  87 2.20 103 2.43 107 2.44
  12  0.895  0.580  0.791-  92 2.15  88 2.19  84 2.19 102 2.43 104 2.45
  13  0.155  0.004  0.086-  37 1.09
  14  0.348  0.999  0.918-  38 1.09
  15  0.142  0.581  0.085-  39 1.09
  16  0.358  0.415  0.918-  40 1.09
  17  0.152  0.582  0.501-  41 1.09
  18  0.345  0.414  0.496-  42 1.09
  19  0.650  0.000  0.082-  55 1.09
  20  0.854  0.005  0.924-  56 1.09
  21  0.641  0.583  0.082-  57 1.09
  22  0.859  0.418  0.917-  58 1.09
  23  0.646  0.576  0.495-  59 1.09
  24  0.850  0.418  0.500-  60 1.09
  25  0.071  0.097  0.071-  61 1.38  37 1.40  53 1.44
  26  0.434  0.907  0.930-  62 1.38  38 1.40  54 1.44
  27  0.280  0.428  0.024-  63 1.38  40 1.40  33 1.44
  28  0.220  0.568  0.980-  64 1.38  39 1.40  34 1.44
  29  0.020  0.477  0.408-  65 1.38  41 1.40  50 1.44
  30  0.477  0.519  0.589-  66 1.38  42 1.40  49 1.44
  31  0.066  0.570  0.593-  68 1.38  41 1.40  48 1.44
  32  0.429  0.429  0.403-  67 1.38  42 1.40  47 1.44
  33  0.220  0.476  0.072-  69 1.38  39 1.40  27 1.44
  34  0.280  0.520  0.932-  70 1.38  40 1.40  28 1.44
  35  0.480  0.092  0.023-  71 1.38  38 1.40  43 1.44
  36  0.023  0.911  0.981-  72 1.38  37 1.40  44 1.44
  37  0.091  0.004  0.051-  13 1.09  25 1.40  36 1.40
  38  0.413  1.000  0.952-  14 1.09  35 1.40  26 1.40
  39  0.188  0.547  0.051-  15 1.09  33 1.40  28 1.40
  40  0.312  0.449  0.953-  16 1.09  27 1.40  34 1.40
  41  0.087  0.548  0.501-  17 1.09  29 1.40  31 1.40
  42  0.409  0.449  0.496-  18 1.09  32 1.40  30 1.40
  43  0.564  0.092  0.070-  79 1.38  55 1.40  35 1.44
  44  0.939  0.912  0.935-  80 1.38  56 1.39  36 1.44
  45  0.780  0.430  0.022-  81 1.38  58 1.40  51 1.44
  46  0.720  0.570  0.977-  82 1.38  57 1.40  52 1.44
  47  0.514  0.475  0.404-  83 1.37  59 1.40  32 1.44
  48  0.981  0.523  0.592-  84 1.38  60 1.40  31 1.44
  49  0.561  0.565  0.588-  86 1.38  59 1.39  30 1.44
  50  0.936  0.430  0.408-  85 1.38  60 1.40  29 1.44
  51  0.720  0.478  0.070-  87 1.38  57 1.40  45 1.44
  52  0.780  0.523  0.930-  88 1.38  58 1.40  46 1.44
  53  0.986  0.096  0.025-  89 1.37  56 1.40  25 1.44
  54  0.519  0.908  0.977-  90 1.38  55 1.40  26 1.44
  55  0.586  0.000  0.048-  19 1.09  54 1.40  43 1.40
  56  0.918  0.004  0.956-  20 1.09  44 1.39  53 1.40
  57  0.688  0.549  0.048-  21 1.09  46 1.40  51 1.40
  58  0.812  0.452  0.951-  22 1.09  52 1.40  45 1.40
  59  0.582  0.544  0.496-  23 1.09  49 1.39  47 1.40
  60  0.914  0.452  0.500-  24 1.09  48 1.40  50 1.40
  61  0.121  0.202  0.131-  73 1.33  25 1.38   1 2.08
  62  0.386  0.803  0.865-  74 1.33  26 1.38   2 2.18
  63  0.295  0.362  0.063-  75 1.33  27 1.38   3 2.15
  64  0.204  0.634  0.941-  76 1.33  28 1.38   4 2.19
  65  0.017  0.439  0.304-  95 1.33  29 1.38   5 2.18
  66  0.481  0.557  0.693-  96 1.33  30 1.38   6 2.19
  67  0.379  0.369  0.298-  77 1.33  32 1.38   1 2.08
  68  0.114  0.635  0.697-  78 1.33  31 1.38   2 2.18
  69  0.205  0.437  0.138-  75 1.33  33 1.38   5 2.15
  70  0.296  0.559  0.866-  76 1.33  34 1.38   6 2.19
  71  0.483  0.196  0.061-  91 1.33  35 1.38   3 2.18
  72  0.019  0.807  0.943-  92 1.33  36 1.38   4 2.19
  73  0.069  0.258  0.124-  61 1.33  89 1.33   5 2.12
  74  0.436  0.746  0.873-  62 1.33  90 1.33   6 2.16
  75  0.250  0.370  0.130-  69 1.33  63 1.33   1 2.26
  76  0.250  0.625  0.875-  64 1.33  70 1.33   2 2.15
  77  0.431  0.376  0.242-  67 1.33  83 1.33   3 2.12
  78  0.064  0.627  0.754-  68 1.33  84 1.33   4 2.16
  79  0.613  0.196  0.135-  91 1.33  43 1.38   7 2.20
  80  0.889  0.808  0.870-  92 1.33  44 1.38   8 2.24
  81  0.797  0.365  0.061-  93 1.33  45 1.38   9 2.20
  82  0.704  0.635  0.939-  94 1.33  46 1.38  10 2.19
  83  0.511  0.438  0.300-  77 1.33  47 1.37  11 2.20
  84  0.984  0.562  0.696-  78 1.33  48 1.38  12 2.19
  85  0.887  0.365  0.304-  95 1.33  50 1.38   7 2.20
  86  0.611  0.630  0.692-  96 1.33  49 1.38   8 2.24
  87  0.704  0.439  0.135-  93 1.33  51 1.38  11 2.20
  88  0.796  0.561  0.865-  94 1.33  52 1.38  12 2.19
  89  0.989  0.200  0.062-  73 1.33  53 1.37   9 2.20
  90  0.516  0.804  0.938-  74 1.33  54 1.38  10 2.19
  91  0.562  0.254  0.127-  79 1.33  71 1.33  11 2.14
  92  0.939  0.750  0.877-  80 1.33  72 1.33  12 2.15
  93  0.750  0.373  0.127-  87 1.33  81 1.33   7 2.14
  94  0.750  0.627  0.873-  82 1.33  88 1.33   8 2.15
  95  0.938  0.373  0.246-  85 1.33  65 1.33   9 2.14
  96  0.561  0.623  0.750-  86 1.33  66 1.33  10 2.15
  97  0.214  0.417  0.341-   1 2.30   5 2.46
  98  0.287  0.575  0.651-   2 2.43   6 2.44
  99  0.286  0.159  0.084-   1 2.30   3 2.46
 100  0.213  0.849  0.925-   2 2.43   4 2.44
 101  1.000  0.426  0.075-   5 2.42   9 2.44
 102  0.000  0.576  0.925-  12 2.43   4 2.44
 103  0.711  0.425  0.349-  11 2.43   7 2.44
 104  0.789  0.579  0.652-   8 2.42  12 2.45
 105  0.789  0.151  0.075-   9 2.43   7 2.44
 106  0.711  0.848  0.921-   8 2.42  10 2.45
 107  0.500  0.425  0.074-   3 2.42  11 2.44
 108  0.500  0.575  0.924-  10 2.43   6 2.44
 109  0.250  0.216  0.285-   1 1.66
 

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 =    109
   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  12  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 =     582.0000    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.               =      28.23       190.48
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.939767  1.775903 12.016156  0.883163
  Thomas-Fermi vector in A             =   2.067112
 
 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           59
 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) 
   0.25003463  0.28108486  0.21895542
   0.24998872  0.71011513  0.78991942
   0.39449628  0.28967469  0.07465097
   0.10674245  0.71177302  0.92430930
   0.10551433  0.42533588  0.21030975
   0.39324423  0.57572737  0.78820259
   0.74999697  0.28878138  0.21122850
   0.74998722  0.71185381  0.78811742
   0.89550629  0.28865803  0.07721951
   0.60453937  0.70947398  0.91987646
   0.60451311  0.42282773  0.21134048
   0.89543976  0.58010392  0.79052350
   0.15501152  0.00355712  0.08569484
   0.34841506  0.99902127  0.91766043
   0.14167790  0.58143294  0.08517829
   0.35834175  0.41478980  0.91843801
   0.15155610  0.58235914  0.50101953
   0.34497998  0.41424322  0.49636508
   0.65013599  0.00047361  0.08190314
   0.85383936  0.00526843  0.92428959
   0.64075969  0.58255737  0.08222017
   0.85928500  0.41781692  0.91746722
   0.64616609  0.57576141  0.49476023
   0.84984551  0.41808835  0.49956689
   0.07138104  0.09663974  0.07067632
   0.43432790  0.90738796  0.93036513
   0.27969432  0.42767251  0.02401197
   0.22003983  0.56819520  0.97954992
   0.02007084  0.47731259  0.40808199
   0.47716820  0.51886994  0.58852031
   0.06564503  0.56964662  0.59264953
   0.42863162  0.42934279  0.40333921
   0.22028507  0.47580792  0.07216129
   0.27997352  0.52041703  0.93175311
   0.47990935  0.09195485  0.02268550
   0.02281710  0.91145234  0.98110350
   0.09141526  0.00371904  0.05067055
   0.41257904  0.99950361  0.95177544
   0.18849540  0.54711708  0.05104436
   0.31150604  0.44887470  0.95275885
   0.08739386  0.54823835  0.50053531
   0.40858100  0.44930506  0.49624127
   0.56418140  0.09221057  0.06956830
   0.93855930  0.91156625  0.93453379
   0.78026779  0.43045645  0.02242368
   0.71978480  0.56990835  0.97729525
   0.51355022  0.47479601  0.40390387
   0.98140266  0.52269726  0.59239954
   0.56142824  0.56545583  0.58842173
   0.93579743  0.43042543  0.40782253
   0.71978663  0.47761581  0.06958250
   0.78023614  0.52271417  0.93010094
   0.98646062  0.09608772  0.02524301
   0.51857416  0.90763645  0.97730313
   0.58593019  0.00012610  0.04816983
   0.91796928  0.00426000  0.95635733
   0.68781731  0.54865301  0.04832598
   0.81222505  0.45170476  0.95137482
   0.58203343  0.54366689  0.49574286
   0.91404795  0.45182565  0.49990836
   0.12055834  0.20168374  0.13133950
   0.38577025  0.80337817  0.86509088
   0.29534811  0.36200748  0.06255587
   0.20396627  0.63371562  0.94100365
   0.01716602  0.43850991  0.30418260
   0.48124134  0.55732272  0.69291101
   0.37946082  0.36871027  0.29829632
   0.11420547  0.63491435  0.69666091
   0.20461869  0.43723903  0.13779752
   0.29606648  0.55904100  0.86629668
   0.48282556  0.19585524  0.06147231
   0.01873355  0.80705868  0.94264556
   0.06903056  0.25805006  0.12360311
   0.43639123  0.74587844  0.87290849
   0.24998228  0.37026399  0.12953828
   0.25002212  0.62522728  0.87483746
   0.43098556  0.37647608  0.24193665
   0.06359032  0.62707866  0.75415935
   0.61289031  0.19623320  0.13466196
   0.88892189  0.80778366  0.86965385
   0.79652852  0.36524764  0.06117657
   0.70357832  0.63514807  0.93853999
   0.51104223  0.43816582  0.30047292
   0.98431780  0.56154195  0.69632969
   0.88709540  0.36532009  0.30379854
   0.61105507  0.63033300  0.69220519
   0.70351996  0.43886303  0.13478814
   0.79641330  0.56143792  0.86482906
   0.98897189  0.19952405  0.06190920
   0.51566284  0.80370485  0.93844299
   0.56225331  0.25370538  0.12695318
   0.93909400  0.74986392  0.87743597
   0.75002248  0.37326280  0.12677337
   0.74998727  0.62709398  0.87286669
   0.93774281  0.37302374  0.24633243
   0.56087765  0.62254235  0.75011608
   0.21380608  0.41660290  0.34104674
   0.28693040  0.57515001  0.65073944
   0.28632644  0.15893109  0.08368385
   0.21304065  0.84926982  0.92489683
   0.99983224  0.42611868  0.07524323
   0.00015021  0.57562834  0.92517758
   0.71131869  0.42475076  0.34859780
   0.78914391  0.57883409  0.65151150
   0.78864678  0.15140025  0.07521957
   0.71082505  0.84846862  0.92112800
   0.50017282  0.42481607  0.07393017
   0.49984260  0.57485293  0.92436845
   0.25003006  0.21559412  0.28469022
 
 position of ions in cartesian coordinates  (Angst):
   2.76196000  2.51268000  2.77643000
  -0.00144000  4.61455000 10.01645000
   5.53081000  3.69489000  0.94660000
  -2.75107000  3.65497000 11.72056000
  -0.00756000  4.68809000  2.66680000
   2.74850000  2.65942000  9.99468000
  11.04707000  2.68194000  2.67845000
   8.28436000  4.65320000  9.99360000
  13.82891000  3.66120000  0.97917000
   5.51667000  3.65376000 11.66435000
   8.26558000  4.64382000  2.67987000
  11.05203000  2.70651000 10.02411000
   2.32217000 -0.57528000  1.08664000
   0.47856000  7.90952000 11.63625000
   0.50617000  7.88973000  1.08009000
   2.25494000 -0.65046000 11.64611000
  -0.48152000  4.85896000  6.35310000
   3.20107000  2.43149000  6.29408000
  10.54602000 -0.59267000  1.03856000
  11.58118000 -6.68949000 11.72031000
   8.78167000  7.92785000  1.04258000
  10.55054000 -0.59903000 11.63380000
   7.75033000  4.80818000  6.27373000
  11.54788000  2.46435000  6.33468000
   0.72064000  0.89758000  0.89620000
   2.12030000  6.47482000 11.79735000
   3.38705000  6.08617000  0.30448000
  -0.62954000  1.14830000 12.42103000
  -2.11344000  4.00126000  5.17462000
   4.84796000  3.28877000  7.46264000
  -2.12320000  4.00201000  7.51500000
   4.80257000  3.33361000  5.11448000
   2.13656000  6.43847000  0.91503000
   0.62768000  0.79865000 11.81495000
   7.63601000  1.18032000  0.28766000
  -4.85037000  6.16288000 12.44073000
   1.36461000 -0.31650000  0.64252000
   1.44626000  7.66683000 12.06884000
   1.47110000  7.63717000  0.64726000
   1.28983000 -0.40265000 12.08131000
  -1.44917000  4.36291000  6.34696000
   4.15850000  2.94577000  6.29251000
   8.90228000  0.84084000  0.88215000
  10.45301000  6.50548000 11.85021000
  11.67890000  6.13856000  0.28434000
   7.65338000  1.18989000 12.39244000
   6.08265000  3.99500000  5.12164000
  13.18249000  3.31641000  7.51183000
   6.11583000  3.97160000  7.46139000
  13.19159000  3.31664000  5.17133000
  10.41608000  6.48382000  0.88233000
   8.91590000  0.84438000 11.79400000
  16.01174000  1.22211000  0.32009000
   3.38601000  6.13483000 12.39254000
   9.57620000 -0.35080000  0.61081000
  12.55809000 -6.93902000 12.12694000
   9.74878000  7.67956000  0.61279000
   9.58340000 -0.35108000 12.06376000
   6.77352000  4.33106000  6.28619000
  12.51765000  2.95583000  6.33901000
   1.07778000  1.99152000  1.66543000
   1.78331000  5.42978000 10.96965000
   3.72138000  4.84253000  0.79323000
  -0.97042000  2.38984000 11.93225000
  -1.76734000  4.19375000  3.85714000
   4.52083000  3.08756000  8.78635000
   4.44545000  3.21484000  3.78250000
  -1.78615000  4.19620000  8.83390000
   1.80217000  5.39323000  1.74732000
   0.96849000  1.84338000 10.98494000
   7.29014000  2.41767000  0.77949000
  -4.52339000  4.91590000 11.95307000
   0.08955000  2.87347000  1.56733000
   2.75942000  4.53064000 11.06878000
   2.76175000  4.47305000  1.64259000
  -0.00097000  2.74995000 11.09324000
   5.43353000  3.74115000  3.06784000
  -2.76211000  3.66053000  9.56300000
   9.24224000  1.88739000  1.70756000
  10.09641000  5.46088000 11.02751000
  12.02145000  4.90007000  0.77574000
   7.31165000  2.42885000 11.90101000
   6.42803000  4.21587000  3.81010000
  12.83636000  3.12431000  8.82970000
  12.85178000  3.12492000  3.85227000
   6.47226000  4.16174000  8.77740000
  10.07344000  5.43904000  1.70916000
   9.25732000  1.88922000 10.96633000
  15.66630000  2.46819000  0.78503000
   3.73225000  4.89756000 11.89978000
   8.26564000  2.78533000  1.60981000
  11.06634000  4.55585000 11.12619000
  11.04742000  4.53720000  1.60753000
   8.28439000  2.79171000 11.06825000
  13.82855000  3.65842000  3.12358000
   5.50229000  3.62371000  9.51173000
   1.44992000  3.60311000  4.32459000
   1.36810000  3.65732000  8.25160000
   4.07454000  1.71442000  1.06114000
  -1.37105000  5.66389000 11.72801000
  15.18343000  5.68836000  0.95411000
  -4.14372000  1.65519000 11.73157000
   9.65098000  3.66713000  4.42034000
   9.67812000  3.70561000  8.26139000
  12.44283000  1.66612000  0.95381000
   6.89051000  5.67975000 11.68022000
   6.91065000  5.67890000  0.93746000
   4.14121000  1.64976000 11.72131000
   2.76121000  1.07253000  3.60997000
 


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


 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   227861. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      43576. kBytes
   fftplans  :       9758. kBytes
   grid      :      30080. kBytes
   one-center:        342. kBytes
   wavefun   :     114105. kBytes
 
     INWAV:  cpu time   14.4890: real time   14.5438
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 61   NGY = 55   NGZ = 55
  (NGX  =252   NGY  =224   NGZ  =224)
  gives a total of 184525 points

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


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


 Maximum index for augmentation-charges          730 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0058: real time    0.0059


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


    POTLOK:  cpu time    0.3971: real time    0.4000
    SETDIJ:  cpu time    0.0263: real time    0.0309
    TRIAL :  cpu time   19.2436: real time   19.3168
    CORREC:  cpu time    6.2588: real time    6.2980
    CHARGE:  cpu time    1.4454: real time    1.4517
    --------------------------------------------
      LOOP:  cpu time   27.4189: real time   27.5455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8151239E+03  (-0.7918337E-06)
 number of electron     581.9999979 magnetization       1.9999997
 augmentation part       88.5930168 magnetization       1.2896594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       575.55772369
  Ewald energy   TEWEN  =     24243.43672218
  -Hartree energ DENC   =    -63563.77561579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2363.21867106
  PAW double counting   =     62167.78834902   -62897.02025423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8326.99995828
  atomic energy  EATOM  =     44622.67043671
  ---------------------------------------------------
  free energy    TOTEN  =      -815.12392564 eV

  energy without entropy =     -815.12392564  energy(sigma->0) =     -815.12392564


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




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


    POTLOK:  cpu time    0.4285: real time    0.4330
    SETDIJ:  cpu time    0.0229: real time    0.0229
    TRIAL :  cpu time   18.9407: real time   19.0239
    CORREC:  cpu time    6.2819: real time    6.2883
    CHARGE:  cpu time    1.4025: real time    1.4072
    --------------------------------------------
      LOOP:  cpu time   27.0777: real time   27.1761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7924391E-06  (-0.5862758E-06)
 number of electron     581.9999979 magnetization       1.9999997
 augmentation part       88.5930562 magnetization       1.2896519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       575.55772369
  Ewald energy   TEWEN  =     24243.43672218
  -Hartree energ DENC   =    -63563.76069666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2363.21840196
  PAW double counting   =     62167.77186802   -62897.00225616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8327.01612618
  atomic energy  EATOM  =     44622.67043671
  ---------------------------------------------------
  free energy    TOTEN  =      -815.12392643 eV

  energy without entropy =     -815.12392643  energy(sigma->0) =     -815.12392643


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


  average scaling for gradient   1.0011


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -76.8853       2 -75.9390       3 -76.0805       4 -75.9476       5 -76.0795
       6 -75.9476       7 -76.0318       8 -75.9555       9 -76.0343      10 -75.9701
      11 -76.0343      12 -75.9703      13 -39.3273      14 -39.6428      15 -39.5237
      16 -39.5235      17 -39.6420      18 -39.3268      19 -39.5974      20 -39.5385
      21 -39.5686      22 -39.5684      23 -39.5387      24 -39.5970      25 -57.1320
      26 -57.1363      27 -57.0484      28 -57.0550      29 -57.1683      30 -57.0526
      31 -57.1360      32 -57.1323      33 -57.0479      34 -57.0551      35 -57.1691
      36 -57.0521      37 -56.2868      38 -56.4173      39 -56.3190      40 -56.3191
      41 -56.4167      42 -56.2871      43 -57.1537      44 -57.0535      45 -57.1141
      46 -57.1105      47 -57.0982      48 -57.1326      49 -57.0536      50 -57.1532
      51 -57.1140      52 -57.1106      53 -57.0979      54 -57.1328      55 -56.4028
      56 -56.3153      57 -56.3683      58 -56.3684      59 -56.3155      60 -56.4024
      61 -72.1042      62 -71.8205      63 -71.7475      64 -71.7656      65 -71.9045
      66 -71.7571      67 -72.1058      68 -71.8206      69 -71.7467      70 -71.7657
      71 -71.9056      72 -71.7566      73 -72.7607      74 -72.7186      75 -72.5850
      76 -72.6629      77 -72.7613      78 -72.7188      79 -71.8784      80 -71.7347
      81 -71.8259      82 -71.8166      83 -71.8478      84 -71.8225      85 -71.8774
      86 -71.7347      87 -71.8258      88 -71.8169      89 -71.8476      90 -71.8223
      91 -72.7768      92 -72.6654      93 -72.7329      94 -72.7145      95 -72.7762
      96 -72.6655      97 -97.1187      98 -96.7570      99 -97.1207     100 -96.7572
     101 -96.8658     102 -96.7600     103 -96.8404     104 -96.7972     105 -96.8404
     106 -96.7973     107 -96.8656     108 -96.7598     109 -75.8297
 
 
 
 E-fermi :  -1.2807     XC(G=0):  -4.7697     alpha+bet : -3.8592


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.7220      1.00000
      2     -51.7213      1.00000
      3     -51.6901      1.00000
      4     -51.6254      1.00000
      5     -51.6091      1.00000
      6     -51.6091      1.00000
      7     -51.5821      1.00000
      8     -51.5810      1.00000
      9     -51.5460      1.00000
     10     -51.5451      1.00000
     11     -51.5441      1.00000
     12     -51.5129      1.00000
     13     -51.4795      1.00000
     14     -51.4651      1.00000
     15     -51.4650      1.00000
     16     -51.4330      1.00000
     17     -51.4211      1.00000
     18     -51.4211      1.00000
     19     -48.9477      1.00000
     20     -48.9255      1.00000
     21     -48.7240      1.00000
     22     -47.0233      1.00000
     23     -47.0233      1.00000
     24     -46.9538      1.00000
     25     -46.9536      1.00000
     26     -46.9293      1.00000
     27     -46.8829      1.00000
     28     -46.8830      1.00000
     29     -46.8643      1.00000
     30     -46.8642      1.00000
     31     -46.8229      1.00000
     32     -46.8226      1.00000
     33     -46.7982      1.00000
     34     -46.7978      1.00000
     35     -46.7956      1.00000
     36     -46.7693      1.00000
     37     -24.8554      1.00000
     38     -24.8439      1.00000
     39     -24.8152      1.00000
     40     -24.8046      1.00000
     41     -24.7629      1.00000
     42     -24.7611      1.00000
     43     -24.7504      1.00000
     44     -24.7333      1.00000
     45     -24.6808      1.00000
     46     -24.6665      1.00000
     47     -24.6644      1.00000
     48     -24.6236      1.00000
     49     -19.6697      1.00000
     50     -19.6562      1.00000
     51     -19.6489      1.00000
     52     -19.6337      1.00000
     53     -19.5945      1.00000
     54     -19.5379      1.00000
     55     -19.5290      1.00000
     56     -19.5205      1.00000
     57     -19.4968      1.00000
     58     -19.4768      1.00000
     59     -19.4566      1.00000
     60     -19.4006      1.00000
     61     -18.9845      1.00000
     62     -18.9830      1.00000
     63     -18.9495      1.00000
     64     -18.8971      1.00000
     65     -18.8946      1.00000
     66     -18.8817      1.00000
     67     -17.5698      1.00000
     68     -17.0751      1.00000
     69     -17.0725      1.00000
     70     -17.0312      1.00000
     71     -17.0220      1.00000
     72     -17.0085      1.00000
     73     -16.9659      1.00000
     74     -16.7003      1.00000
     75     -16.6548      1.00000
     76     -16.4996      1.00000
     77     -16.4766      1.00000
     78     -16.4380      1.00000
     79     -16.4237      1.00000
     80     -16.4161      1.00000
     81     -16.3791      1.00000
     82     -16.3597      1.00000
     83     -16.3310      1.00000
     84     -16.3169      1.00000
     85     -16.3075      1.00000
     86     -16.0165      1.00000
     87     -15.9940      1.00000
     88     -15.9672      1.00000
     89     -15.9165      1.00000
     90     -15.8988      1.00000
     91     -15.8874      1.00000
     92     -14.6152      1.00000
     93     -14.6056      1.00000
     94     -14.5721      1.00000
     95     -14.5408      1.00000
     96     -14.5371      1.00000
     97     -14.4915      1.00000
     98     -13.1144      1.00000
     99     -13.1059      1.00000
    100     -13.0732      1.00000
    101     -13.0472      1.00000
    102     -13.0367      1.00000
    103     -12.9711      1.00000
    104     -12.1887      1.00000
    105     -12.1631      1.00000
    106     -12.1287      1.00000
    107     -12.0912      1.00000
    108     -12.0747      1.00000
    109     -12.0576      1.00000
    110     -11.3923      1.00000
    111     -11.3615      1.00000
    112     -11.3577      1.00000
    113     -11.3481      1.00000
    114     -11.3325      1.00000
    115     -11.3078      1.00000
    116     -11.3014      1.00000
    117     -11.2850      1.00000
    118     -11.2793      1.00000
    119     -11.2707      1.00000
    120     -11.2562      1.00000
    121     -11.2014      1.00000
    122     -10.4495      1.00000
    123     -10.3615      1.00000
    124     -10.2678      1.00000
    125     -10.2263      1.00000
    126     -10.1718      1.00000
    127     -10.1153      1.00000
    128      -9.4472      1.00000
    129      -9.2459      1.00000
    130      -9.2273      1.00000
    131      -9.2136      1.00000
    132      -9.2032      1.00000
    133      -9.1455      1.00000
    134      -9.1124      1.00000
    135      -9.0985      1.00000
    136      -9.0331      1.00000
    137      -9.0298      1.00000
    138      -8.9430      1.00000
    139      -8.9262      1.00000
    140      -8.8459      1.00000
    141      -8.8289      1.00000
    142      -8.7889      1.00000
    143      -8.7389      1.00000
    144      -8.7057      1.00000
    145      -8.5676      1.00000
    146      -8.4103      1.00000
    147      -8.4029      1.00000
    148      -8.3664      1.00000
    149      -8.2967      1.00000
    150      -8.2489      1.00000
    151      -8.2449      1.00000
    152      -8.1522      1.00000
    153      -8.1516      1.00000
    154      -8.1139      1.00000
    155      -8.0858      1.00000
    156      -8.0764      1.00000
    157      -8.0450      1.00000
    158      -7.4005      1.00000
    159      -7.2208      1.00000
    160      -7.2167      1.00000
    161      -7.1574      1.00000
    162      -7.0154      1.00000
    163      -6.9998      1.00000
    164      -6.9495      1.00000
    165      -6.9223      1.00000
    166      -6.8701      1.00000
    167      -6.8549      1.00000
    168      -6.7236      1.00000
    169      -6.6508      1.00000
    170      -6.6044      1.00000
    171      -6.6001      1.00000
    172      -6.4883      1.00000
    173      -6.4811      1.00000
    174      -6.3885      1.00000
    175      -6.2880      1.00000
    176      -6.2225      1.00000
    177      -6.2131      1.00000
    178      -6.1205      1.00000
    179      -6.1179      1.00000
    180      -6.0993      1.00000
    181      -6.0914      1.00000
    182      -6.0779      1.00000
    183      -6.0323      1.00000
    184      -6.0006      1.00000
    185      -5.9724      1.00000
    186      -5.9530      1.00000
    187      -5.9461      1.00000
    188      -5.9229      1.00000
    189      -5.8592      1.00000
    190      -5.8541      1.00000
    191      -5.8442      1.00000
    192      -5.8244      1.00000
    193      -5.7823      1.00000
    194      -5.7649      1.00000
    195      -5.7501      1.00000
    196      -5.7273      1.00000
    197      -5.6676      1.00000
    198      -5.6562      1.00000
    199      -5.6098      1.00000
    200      -5.6081      1.00000
    201      -5.5810      1.00000
    202      -5.5696      1.00000
    203      -5.5450      1.00000
    204      -5.5324      1.00000
    205      -5.4701      1.00000
    206      -5.4664      1.00000
    207      -5.4325      1.00000
    208      -5.4045      1.00000
    209      -5.3675      1.00000
    210      -5.3352      1.00000
    211      -5.3245      1.00000
    212      -5.3189      1.00000
    213      -5.3109      1.00000
    214      -5.2748      1.00000
    215      -5.2579      1.00000
    216      -5.2013      1.00000
    217      -5.1803      1.00000
    218      -5.1388      1.00000
    219      -5.1303      1.00000
    220      -5.1080      1.00000
    221      -5.0641      1.00000
    222      -5.0321      1.00000
    223      -5.0162      1.00000
    224      -4.9916      1.00000
    225      -4.9752      1.00000
    226      -4.9545      1.00000
    227      -4.9437      1.00000
    228      -4.8828      1.00000
    229      -4.8449      1.00000
    230      -4.8155      1.00000
    231      -4.8127      1.00000
    232      -4.7789      1.00000
    233      -4.7194      1.00000
    234      -4.6833      1.00000
    235      -4.6810      1.00000
    236      -4.5022      1.00000
    237      -4.4683      1.00000
    238      -4.4641      1.00000
    239      -4.4285      1.00000
    240      -4.4080      1.00000
    241      -4.3440      1.00000
    242      -4.3228      1.00000
    243      -4.3187      1.00000
    244      -4.2905      1.00000
    245      -4.2581      1.00000
    246      -4.1729      1.00000
    247      -4.1353      1.00000
    248      -4.0723      1.00000
    249      -4.0433      1.00000
    250      -4.0234      1.00000
    251      -3.9878      1.00000
    252      -3.8220      1.00000
    253      -3.8188      1.00000
    254      -3.7346      1.00000
    255      -3.6378      1.00000
    256      -3.5858      1.00000
    257      -3.5566      1.00000
    258      -3.4853      1.00000
    259      -3.4799      1.00000
    260      -3.4666      1.00000
    261      -3.4356      1.00000
    262      -3.4230      1.00000
    263      -3.4189      1.00000
    264      -3.4008      1.00000
    265      -3.3768      1.00000
    266      -3.3667      1.00000
    267      -3.3477      1.00000
    268      -3.3200      1.00000
    269      -3.3190      1.00000
    270      -3.2911      1.00000
    271      -3.2616      1.00000
    272      -3.2533      1.00000
    273      -3.1704      1.00000
    274      -2.8543      1.00000
    275      -2.8113      1.00000
    276      -2.7536      1.00000
    277      -2.7180      1.00000
    278      -2.7141      1.00000
    279      -2.6219      1.00000
    280      -2.5852      1.00000
    281      -2.5179      1.00000
    282      -2.4803      1.00000
    283      -2.4784      1.00000
    284      -2.4114      1.00000
    285      -2.3786      1.00000
    286      -2.3289      1.00000
    287      -1.7512      1.00000
    288      -1.6623      1.00000
    289      -1.6358      1.00000
    290      -1.5608      1.00000
    291      -1.5489      1.00000
    292      -1.5144      1.00000
    293      -0.8939      0.00000
    294      -0.4409      0.00000
    295      -0.3745      0.00000
    296      -0.2852      0.00000
    297      -0.2755      0.00000
    298      -0.2117      0.00000
    299      -0.2061      0.00000
    300       0.1885      0.00000
    301       0.2201      0.00000
    302       0.2714      0.00000
    303       0.2717      0.00000
    304       0.2812      0.00000
    305       0.3295      0.00000
    306       0.3498      0.00000
    307       0.3808      0.00000
    308       0.4220      0.00000
    309       0.4301      0.00000
    310       0.4654      0.00000
    311       0.5087      0.00000
    312       0.5177      0.00000
    313       0.5266      0.00000
    314       0.6025      0.00000
    315       0.6329      0.00000
    316       0.6696      0.00000
    317       0.7682      0.00000
    318       0.7835      0.00000
    319       0.8392      0.00000
    320       0.8741      0.00000
    321       0.8788      0.00000
    322       0.9491      0.00000
    323       1.4894      0.00000
    324       1.5015      0.00000
    325       1.5481      0.00000
    326       1.5645      0.00000
    327       1.6158      0.00000
    328       1.6988      0.00000
    329       1.7330      0.00000
    330       1.7505      0.00000
    331       1.7757      0.00000
    332       1.8527      0.00000
    333       1.9728      0.00000
    334       2.0469      0.00000
    335       2.2016      0.00000
    336       2.2566      0.00000
    337       2.3488      0.00000
    338       2.3624      0.00000
    339       2.3819      0.00000
    340       2.4462      0.00000
    341       2.4679      0.00000
    342       2.5603      0.00000
    343       2.6047      0.00000
    344       2.6633      0.00000
    345       2.6686      0.00000
    346       2.6924      0.00000
    347       2.7096      0.00000
    348       2.7302      0.00000
    349       2.7467      0.00000
    350       2.8885      0.00000

 k-point     2 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.7220      1.00000
      2     -51.7213      1.00000
      3     -51.6901      1.00000
      4     -51.6254      1.00000
      5     -51.6091      1.00000
      6     -51.6091      1.00000
      7     -51.5821      1.00000
      8     -51.5810      1.00000
      9     -51.5460      1.00000
     10     -51.5451      1.00000
     11     -51.5441      1.00000
     12     -51.5129      1.00000
     13     -51.4795      1.00000
     14     -51.4651      1.00000
     15     -51.4650      1.00000
     16     -51.4330      1.00000
     17     -51.4211      1.00000
     18     -51.4211      1.00000
     19     -48.9477      1.00000
     20     -48.9255      1.00000
     21     -48.7240      1.00000
     22     -47.0233      1.00000
     23     -47.0233      1.00000
     24     -46.9538      1.00000
     25     -46.9536      1.00000
     26     -46.9293      1.00000
     27     -46.8829      1.00000
     28     -46.8830      1.00000
     29     -46.8643      1.00000
     30     -46.8642      1.00000
     31     -46.8229      1.00000
     32     -46.8226      1.00000
     33     -46.7982      1.00000
     34     -46.7978      1.00000
     35     -46.7956      1.00000
     36     -46.7693      1.00000
     37     -24.8551      1.00000
     38     -24.8437      1.00000
     39     -24.8154      1.00000
     40     -24.8058      1.00000
     41     -24.7652      1.00000
     42     -24.7575      1.00000
     43     -24.7499      1.00000
     44     -24.7341      1.00000
     45     -24.6807      1.00000
     46     -24.6668      1.00000
     47     -24.6643      1.00000
     48     -24.6236      1.00000
     49     -19.6674      1.00000
     50     -19.6554      1.00000
     51     -19.6509      1.00000
     52     -19.6345      1.00000
     53     -19.5982      1.00000
     54     -19.5358      1.00000
     55     -19.5317      1.00000
     56     -19.5166      1.00000
     57     -19.4972      1.00000
     58     -19.4739      1.00000
     59     -19.4569      1.00000
     60     -19.4026      1.00000
     61     -18.9835      1.00000
     62     -18.9828      1.00000
     63     -18.9497      1.00000
     64     -18.8985      1.00000
     65     -18.8948      1.00000
     66     -18.8815      1.00000
     67     -17.5698      1.00000
     68     -17.0705      1.00000
     69     -17.0661      1.00000
     70     -17.0392      1.00000
     71     -17.0236      1.00000
     72     -17.0136      1.00000
     73     -16.9624      1.00000
     74     -16.6993      1.00000
     75     -16.6547      1.00000
     76     -16.4920      1.00000
     77     -16.4737      1.00000
     78     -16.4463      1.00000
     79     -16.4349      1.00000
     80     -16.4059      1.00000
     81     -16.3715      1.00000
     82     -16.3659      1.00000
     83     -16.3344      1.00000
     84     -16.3178      1.00000
     85     -16.3060      1.00000
     86     -16.0080      1.00000
     87     -16.0041      1.00000
     88     -15.9679      1.00000
     89     -15.9111      1.00000
     90     -15.9056      1.00000
     91     -15.8857      1.00000
     92     -14.6066      1.00000
     93     -14.6029      1.00000
     94     -14.5750      1.00000
     95     -14.5477      1.00000
     96     -14.5367      1.00000
     97     -14.4908      1.00000
     98     -13.1082      1.00000
     99     -13.1029      1.00000
    100     -13.0674      1.00000
    101     -13.0537      1.00000
    102     -13.0404      1.00000
    103     -12.9799      1.00000
    104     -12.1823      1.00000
    105     -12.1730      1.00000
    106     -12.1261      1.00000
    107     -12.0872      1.00000
    108     -12.0722      1.00000
    109     -12.0641      1.00000
    110     -11.3770      1.00000
    111     -11.3515      1.00000
    112     -11.3471      1.00000
    113     -11.3419      1.00000
    114     -11.3316      1.00000
    115     -11.3230      1.00000
    116     -11.3010      1.00000
    117     -11.2909      1.00000
    118     -11.2850      1.00000
    119     -11.2680      1.00000
    120     -11.2538      1.00000
    121     -11.2163      1.00000
    122     -10.3809      1.00000
    123     -10.3418      1.00000
    124     -10.2955      1.00000
    125     -10.2940      1.00000
    126     -10.2096      1.00000
    127     -10.1218      1.00000
    128      -9.2667      1.00000
    129      -9.2564      1.00000
    130      -9.2402      1.00000
    131      -9.2202      1.00000
    132      -9.2032      1.00000
    133      -9.1629      1.00000
    134      -9.1185      1.00000
    135      -9.0908      1.00000
    136      -9.0695      1.00000
    137      -9.0524      1.00000
    138      -8.9439      1.00000
    139      -8.9393      1.00000
    140      -8.8828      1.00000
    141      -8.8115      1.00000
    142      -8.7695      1.00000
    143      -8.7573      1.00000
    144      -8.6743      1.00000
    145      -8.6204      1.00000
    146      -8.4062      1.00000
    147      -8.4059      1.00000
    148      -8.3669      1.00000
    149      -8.2968      1.00000
    150      -8.2472      1.00000
    151      -8.2471      1.00000
    152      -8.1484      1.00000
    153      -8.1463      1.00000
    154      -8.1075      1.00000
    155      -8.0934      1.00000
    156      -8.0735      1.00000
    157      -8.0523      1.00000
    158      -7.2602      1.00000
    159      -7.2229      1.00000
    160      -7.2121      1.00000
    161      -7.1563      1.00000
    162      -7.1338      1.00000
    163      -7.0343      1.00000
    164      -6.9465      1.00000
    165      -6.8997      1.00000
    166      -6.8771      1.00000
    167      -6.8018      1.00000
    168      -6.7361      1.00000
    169      -6.6868      1.00000
    170      -6.6331      1.00000
    171      -6.5916      1.00000
    172      -6.4952      1.00000
    173      -6.4614      1.00000
    174      -6.3894      1.00000
    175      -6.2926      1.00000
    176      -6.2486      1.00000
    177      -6.1972      1.00000
    178      -6.1251      1.00000
    179      -6.1093      1.00000
    180      -6.0821      1.00000
    181      -6.0627      1.00000
    182      -6.0478      1.00000
    183      -6.0254      1.00000
    184      -6.0074      1.00000
    185      -6.0010      1.00000
    186      -5.9717      1.00000
    187      -5.9322      1.00000
    188      -5.9143      1.00000
    189      -5.9028      1.00000
    190      -5.8487      1.00000
    191      -5.8426      1.00000
    192      -5.8130      1.00000
    193      -5.7946      1.00000
    194      -5.7535      1.00000
    195      -5.7412      1.00000
    196      -5.7106      1.00000
    197      -5.7003      1.00000
    198      -5.6530      1.00000
    199      -5.6487      1.00000
    200      -5.6074      1.00000
    201      -5.5766      1.00000
    202      -5.5673      1.00000
    203      -5.5557      1.00000
    204      -5.5300      1.00000
    205      -5.5006      1.00000
    206      -5.4646      1.00000
    207      -5.4112      1.00000
    208      -5.3806      1.00000
    209      -5.3601      1.00000
    210      -5.3402      1.00000
    211      -5.3111      1.00000
    212      -5.2930      1.00000
    213      -5.2827      1.00000
    214      -5.2705      1.00000
    215      -5.2248      1.00000
    216      -5.2054      1.00000
    217      -5.1878      1.00000
    218      -5.1420      1.00000
    219      -5.1156      1.00000
    220      -5.1133      1.00000
    221      -5.0948      1.00000
    222      -5.0444      1.00000
    223      -5.0290      1.00000
    224      -4.9995      1.00000
    225      -4.9724      1.00000
    226      -4.9426      1.00000
    227      -4.9212      1.00000
    228      -4.8945      1.00000
    229      -4.8603      1.00000
    230      -4.8339      1.00000
    231      -4.8096      1.00000
    232      -4.7994      1.00000
    233      -4.7352      1.00000
    234      -4.7059      1.00000
    235      -4.6461      1.00000
    236      -4.5134      1.00000
    237      -4.4681      1.00000
    238      -4.4617      1.00000
    239      -4.4342      1.00000
    240      -4.4143      1.00000
    241      -4.3644      1.00000
    242      -4.3298      1.00000
    243      -4.3252      1.00000
    244      -4.2885      1.00000
    245      -4.2582      1.00000
    246      -4.1834      1.00000
    247      -4.0972      1.00000
    248      -4.0718      1.00000
    249      -4.0367      1.00000
    250      -3.9511      1.00000
    251      -3.9042      1.00000
    252      -3.8661      1.00000
    253      -3.8187      1.00000
    254      -3.7173      1.00000
    255      -3.6394      1.00000
    256      -3.6113      1.00000
    257      -3.5736      1.00000
    258      -3.5019      1.00000
    259      -3.4895      1.00000
    260      -3.4617      1.00000
    261      -3.4550      1.00000
    262      -3.4457      1.00000
    263      -3.4262      1.00000
    264      -3.4020      1.00000
    265      -3.3763      1.00000
    266      -3.3695      1.00000
    267      -3.3475      1.00000
    268      -3.3222      1.00000
    269      -3.3082      1.00000
    270      -3.2860      1.00000
    271      -3.2637      1.00000
    272      -3.2517      1.00000
    273      -3.1736      1.00000
    274      -2.8559      1.00000
    275      -2.7978      1.00000
    276      -2.7418      1.00000
    277      -2.7091      1.00000
    278      -2.6817      1.00000
    279      -2.6462      1.00000
    280      -2.6085      1.00000
    281      -2.5234      1.00000
    282      -2.4854      1.00000
    283      -2.4593      1.00000
    284      -2.4401      1.00000
    285      -2.3710      1.00000
    286      -2.3181      1.00000
    287      -1.7395      1.00000
    288      -1.6694      1.00000
    289      -1.6431      1.00000
    290      -1.5609      1.00000
    291      -1.5525      1.00000
    292      -1.5065      1.00000
    293      -0.8967      0.00000
    294      -0.4299      0.00000
    295      -0.3630      0.00000
    296      -0.2944      0.00000
    297      -0.2856      0.00000
    298      -0.2513      0.00000
    299      -0.1733      0.00000
    300       0.1810      0.00000
    301       0.2655      0.00000
    302       0.2714      0.00000
    303       0.2803      0.00000
    304       0.2906      0.00000
    305       0.3259      0.00000
    306       0.3651      0.00000
    307       0.3754      0.00000
    308       0.3909      0.00000
    309       0.4366      0.00000
    310       0.4473      0.00000
    311       0.4658      0.00000
    312       0.5204      0.00000
    313       0.5902      0.00000
    314       0.5964      0.00000
    315       0.6163      0.00000
    316       0.6587      0.00000
    317       0.7405      0.00000
    318       0.7867      0.00000
    319       0.8556      0.00000
    320       0.8748      0.00000
    321       0.8795      0.00000
    322       0.9498      0.00000
    323       1.4893      0.00000
    324       1.5132      0.00000
    325       1.5510      0.00000
    326       1.5629      0.00000
    327       1.6145      0.00000
    328       1.6766      0.00000
    329       1.7207      0.00000
    330       1.7661      0.00000
    331       1.7854      0.00000
    332       1.8610      0.00000
    333       1.9772      0.00000
    334       2.0113      0.00000
    335       2.2394      0.00000
    336       2.2855      0.00000
    337       2.3345      0.00000
    338       2.3721      0.00000
    339       2.3882      0.00000
    340       2.4197      0.00000
    341       2.4615      0.00000
    342       2.5066      0.00000
    343       2.6545      0.00000
    344       2.6622      0.00000
    345       2.6686      0.00000
    346       2.6892      0.00000
    347       2.7082      0.00000
    348       2.7293      0.00000
    349       2.7663      0.00000
    350       2.8396      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -51.7220      1.00000
      2     -51.7213      1.00000
      3     -51.6901      1.00000
      4     -51.6254      1.00000
      5     -51.6091      1.00000
      6     -51.6091      1.00000
      7     -51.5821      1.00000
      8     -51.5810      1.00000
      9     -51.5460      1.00000
     10     -51.5451      1.00000
     11     -51.5441      1.00000
     12     -51.5129      1.00000
     13     -51.4795      1.00000
     14     -51.4651      1.00000
     15     -51.4650      1.00000
     16     -51.4330      1.00000
     17     -51.4211      1.00000
     18     -51.4211      1.00000
     19     -48.9477      1.00000
     20     -48.9255      1.00000
     21     -48.7240      1.00000
     22     -47.0233      1.00000
     23     -47.0233      1.00000
     24     -46.9538      1.00000
     25     -46.9536      1.00000
     26     -46.9293      1.00000
     27     -46.8829      1.00000
     28     -46.8830      1.00000
     29     -46.8643      1.00000
     30     -46.8642      1.00000
     31     -46.8229      1.00000
     32     -46.8226      1.00000
     33     -46.7982      1.00000
     34     -46.7978      1.00000
     35     -46.7956      1.00000
     36     -46.7693      1.00000
     37     -24.8551      1.00000
     38     -24.8437      1.00000
     39     -24.8154      1.00000
     40     -24.8058      1.00000
     41     -24.7653      1.00000
     42     -24.7575      1.00000
     43     -24.7499      1.00000
     44     -24.7341      1.00000
     45     -24.6807      1.00000
     46     -24.6668      1.00000
     47     -24.6643      1.00000
     48     -24.6236      1.00000
     49     -19.6674      1.00000
     50     -19.6554      1.00000
     51     -19.6508      1.00000
     52     -19.6345      1.00000
     53     -19.5982      1.00000
     54     -19.5358      1.00000
     55     -19.5318      1.00000
     56     -19.5166      1.00000
     57     -19.4972      1.00000
     58     -19.4738      1.00000
     59     -19.4570      1.00000
     60     -19.4026      1.00000
     61     -18.9836      1.00000
     62     -18.9828      1.00000
     63     -18.9497      1.00000
     64     -18.8985      1.00000
     65     -18.8948      1.00000
     66     -18.8815      1.00000
     67     -17.5698      1.00000
     68     -17.0703      1.00000
     69     -17.0663      1.00000
     70     -17.0393      1.00000
     71     -17.0236      1.00000
     72     -17.0135      1.00000
     73     -16.9625      1.00000
     74     -16.6994      1.00000
     75     -16.6546      1.00000
     76     -16.4920      1.00000
     77     -16.4736      1.00000
     78     -16.4463      1.00000
     79     -16.4349      1.00000
     80     -16.4059      1.00000
     81     -16.3714      1.00000
     82     -16.3660      1.00000
     83     -16.3344      1.00000
     84     -16.3177      1.00000
     85     -16.3061      1.00000
     86     -16.0076      1.00000
     87     -16.0045      1.00000
     88     -15.9679      1.00000
     89     -15.9113      1.00000
     90     -15.9055      1.00000
     91     -15.8857      1.00000
     92     -14.6066      1.00000
     93     -14.6029      1.00000
     94     -14.5750      1.00000
     95     -14.5477      1.00000
     96     -14.5367      1.00000
     97     -14.4908      1.00000
     98     -13.1086      1.00000
     99     -13.1025      1.00000
    100     -13.0673      1.00000
    101     -13.0539      1.00000
    102     -13.0403      1.00000
    103     -12.9799      1.00000
    104     -12.1822      1.00000
    105     -12.1732      1.00000
    106     -12.1260      1.00000
    107     -12.0871      1.00000
    108     -12.0722      1.00000
    109     -12.0642      1.00000
    110     -11.3769      1.00000
    111     -11.3517      1.00000
    112     -11.3473      1.00000
    113     -11.3417      1.00000
    114     -11.3316      1.00000
    115     -11.3229      1.00000
    116     -11.3012      1.00000
    117     -11.2908      1.00000
    118     -11.2849      1.00000
    119     -11.2679      1.00000
    120     -11.2541      1.00000
    121     -11.2162      1.00000
    122     -10.3809      1.00000
    123     -10.3418      1.00000
    124     -10.2956      1.00000
    125     -10.2939      1.00000
    126     -10.2097      1.00000
    127     -10.1217      1.00000
    128      -9.2667      1.00000
    129      -9.2569      1.00000
    130      -9.2397      1.00000
    131      -9.2202      1.00000
    132      -9.2033      1.00000
    133      -9.1630      1.00000
    134      -9.1185      1.00000
    135      -9.0907      1.00000
    136      -9.0693      1.00000
    137      -9.0528      1.00000
    138      -8.9439      1.00000
    139      -8.9392      1.00000
    140      -8.8828      1.00000
    141      -8.8116      1.00000
    142      -8.7694      1.00000
    143      -8.7572      1.00000
    144      -8.6745      1.00000
    145      -8.6203      1.00000
    146      -8.4066      1.00000
    147      -8.4056      1.00000
    148      -8.3669      1.00000
    149      -8.2968      1.00000
    150      -8.2473      1.00000
    151      -8.2470      1.00000
    152      -8.1486      1.00000
    153      -8.1461      1.00000
    154      -8.1075      1.00000
    155      -8.0934      1.00000
    156      -8.0735      1.00000
    157      -8.0523      1.00000
    158      -7.2603      1.00000
    159      -7.2230      1.00000
    160      -7.2120      1.00000
    161      -7.1563      1.00000
    162      -7.1339      1.00000
    163      -7.0344      1.00000
    164      -6.9463      1.00000
    165      -6.8997      1.00000
    166      -6.8770      1.00000
    167      -6.8017      1.00000
    168      -6.7362      1.00000
    169      -6.6869      1.00000
    170      -6.6330      1.00000
    171      -6.5915      1.00000
    172      -6.4954      1.00000
    173      -6.4613      1.00000
    174      -6.3894      1.00000
    175      -6.2927      1.00000
    176      -6.2485      1.00000
    177      -6.1973      1.00000
    178      -6.1250      1.00000
    179      -6.1094      1.00000
    180      -6.0821      1.00000
    181      -6.0626      1.00000
    182      -6.0478      1.00000
    183      -6.0256      1.00000
    184      -6.0071      1.00000
    185      -6.0008      1.00000
    186      -5.9719      1.00000
    187      -5.9319      1.00000
    188      -5.9143      1.00000
    189      -5.9028      1.00000
    190      -5.8486      1.00000
    191      -5.8428      1.00000
    192      -5.8131      1.00000
    193      -5.7946      1.00000
    194      -5.7537      1.00000
    195      -5.7410      1.00000
    196      -5.7106      1.00000
    197      -5.7003      1.00000
    198      -5.6531      1.00000
    199      -5.6486      1.00000
    200      -5.6072      1.00000
    201      -5.5768      1.00000
    202      -5.5674      1.00000
    203      -5.5555      1.00000
    204      -5.5298      1.00000
    205      -5.5005      1.00000
    206      -5.4647      1.00000
    207      -5.4112      1.00000
    208      -5.3804      1.00000
    209      -5.3598      1.00000
    210      -5.3404      1.00000
    211      -5.3110      1.00000
    212      -5.2931      1.00000
    213      -5.2826      1.00000
    214      -5.2705      1.00000
    215      -5.2248      1.00000
    216      -5.2054      1.00000
    217      -5.1877      1.00000
    218      -5.1419      1.00000
    219      -5.1157      1.00000
    220      -5.1134      1.00000
    221      -5.0947      1.00000
    222      -5.0443      1.00000
    223      -5.0291      1.00000
    224      -4.9995      1.00000
    225      -4.9725      1.00000
    226      -4.9428      1.00000
    227      -4.9210      1.00000
    228      -4.8946      1.00000
    229      -4.8603      1.00000
    230      -4.8337      1.00000
    231      -4.8095      1.00000
    232      -4.7996      1.00000
    233      -4.7350      1.00000
    234      -4.7060      1.00000
    235      -4.6460      1.00000
    236      -4.5136      1.00000
    237      -4.4687      1.00000
    238      -4.4614      1.00000
    239      -4.4341      1.00000
    240      -4.4141      1.00000
    241      -4.3642      1.00000
    242      -4.3298      1.00000
    243      -4.3254      1.00000
    244      -4.2884      1.00000
    245      -4.2583      1.00000
    246      -4.1833      1.00000
    247      -4.0972      1.00000
    248      -4.0718      1.00000
    249      -4.0367      1.00000
    250      -3.9511      1.00000
    251      -3.9045      1.00000
    252      -3.8661      1.00000
    253      -3.8185      1.00000
    254      -3.7173      1.00000
    255      -3.6393      1.00000
    256      -3.6116      1.00000
    257      -3.5735      1.00000
    258      -3.5017      1.00000
    259      -3.4891      1.00000
    260      -3.4617      1.00000
    261      -3.4557      1.00000
    262      -3.4455      1.00000
    263      -3.4262      1.00000
    264      -3.4022      1.00000
    265      -3.3760      1.00000
    266      -3.3694      1.00000
    267      -3.3475      1.00000
    268      -3.3224      1.00000
    269      -3.3083      1.00000
    270      -3.2860      1.00000
    271      -3.2636      1.00000
    272      -3.2518      1.00000
    273      -3.1736      1.00000
    274      -2.8559      1.00000
    275      -2.7978      1.00000
    276      -2.7417      1.00000
    277      -2.7092      1.00000
    278      -2.6817      1.00000
    279      -2.6464      1.00000
    280      -2.6083      1.00000
    281      -2.5235      1.00000
    282      -2.4854      1.00000
    283      -2.4592      1.00000
    284      -2.4401      1.00000
    285      -2.3710      1.00000
    286      -2.3182      1.00000
    287      -1.7395      1.00000
    288      -1.6694      1.00000
    289      -1.6431      1.00000
    290      -1.5609      1.00000
    291      -1.5526      1.00000
    292      -1.5065      1.00000
    293      -0.8967      0.00000
    294      -0.4299      0.00000
    295      -0.3630      0.00000
    296      -0.2944      0.00000
    297      -0.2856      0.00000
    298      -0.2513      0.00000
    299      -0.1732      0.00000
    300       0.1809      0.00000
    301       0.2655      0.00000
    302       0.2713      0.00000
    303       0.2803      0.00000
    304       0.2907      0.00000
    305       0.3258      0.00000
    306       0.3651      0.00000
    307       0.3755      0.00000
    308       0.3910      0.00000
    309       0.4366      0.00000
    310       0.4473      0.00000
    311       0.4658      0.00000
    312       0.5204      0.00000
    313       0.5901      0.00000
    314       0.5964      0.00000
    315       0.6162      0.00000
    316       0.6587      0.00000
    317       0.7404      0.00000
    318       0.7868      0.00000
    319       0.8555      0.00000
    320       0.8749      0.00000
    321       0.8794      0.00000
    322       0.9498      0.00000
    323       1.4892      0.00000
    324       1.5130      0.00000
    325       1.5510      0.00000
    326       1.5630      0.00000
    327       1.6139      0.00000
    328       1.6758      0.00000
    329       1.7206      0.00000
    330       1.7626      0.00000
    331       1.7784      0.00000
    332       1.8625      0.00000
    333       1.9660      0.00000
    334       1.9819      0.00000
    335       2.2409      0.00000
    336       2.2865      0.00000
    337       2.3167      0.00000
    338       2.3415      0.00000
    339       2.3881      0.00000
    340       2.4219      0.00000
    341       2.4650      0.00000
    342       2.4784      0.00000
    343       2.6478      0.00000
    344       2.6647      0.00000
    345       2.6811      0.00000
    346       2.6937      0.00000
    347       2.7032      0.00000
    348       2.7215      0.00000
    349       2.7476      0.00000
    350       2.8076      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.7220      1.00000
      2     -51.7212      1.00000
      3     -51.6901      1.00000
      4     -51.6254      1.00000
      5     -51.6091      1.00000
      6     -51.6091      1.00000
      7     -51.5821      1.00000
      8     -51.5810      1.00000
      9     -51.5460      1.00000
     10     -51.5451      1.00000
     11     -51.5441      1.00000
     12     -51.5129      1.00000
     13     -51.4795      1.00000
     14     -51.4651      1.00000
     15     -51.4650      1.00000
     16     -51.4330      1.00000
     17     -51.4211      1.00000
     18     -51.4211      1.00000
     19     -48.9477      1.00000
     20     -48.9255      1.00000
     21     -48.7240      1.00000
     22     -47.0233      1.00000
     23     -47.0233      1.00000
     24     -46.9538      1.00000
     25     -46.9536      1.00000
     26     -46.9293      1.00000
     27     -46.8829      1.00000
     28     -46.8830      1.00000
     29     -46.8643      1.00000
     30     -46.8642      1.00000
     31     -46.8229      1.00000
     32     -46.8226      1.00000
     33     -46.7982      1.00000
     34     -46.7978      1.00000
     35     -46.7956      1.00000
     36     -46.7693      1.00000
     37     -24.8553      1.00000
     38     -24.8439      1.00000
     39     -24.8153      1.00000
     40     -24.8046      1.00000
     41     -24.7690      1.00000
     42     -24.7530      1.00000
     43     -24.7504      1.00000
     44     -24.7354      1.00000
     45     -24.6806      1.00000
     46     -24.6665      1.00000
     47     -24.6644      1.00000
     48     -24.6236      1.00000
     49     -19.6699      1.00000
     50     -19.6559      1.00000
     51     -19.6482      1.00000
     52     -19.6308      1.00000
     53     -19.6002      1.00000
     54     -19.5379      1.00000
     55     -19.5347      1.00000
     56     -19.5129      1.00000
     57     -19.4974      1.00000
     58     -19.4770      1.00000
     59     -19.4524      1.00000
     60     -19.4041      1.00000
     61     -18.9841      1.00000
     62     -18.9829      1.00000
     63     -18.9500      1.00000
     64     -18.8978      1.00000
     65     -18.8946      1.00000
     66     -18.8809      1.00000
     67     -17.5698      1.00000
     68     -17.0732      1.00000
     69     -17.0721      1.00000
     70     -17.0441      1.00000
     71     -17.0216      1.00000
     72     -17.0140      1.00000
     73     -16.9506      1.00000
     74     -16.6983      1.00000
     75     -16.6555      1.00000
     76     -16.4893      1.00000
     77     -16.4715      1.00000
     78     -16.4475      1.00000
     79     -16.4208      1.00000
     80     -16.4161      1.00000
     81     -16.3862      1.00000
     82     -16.3726      1.00000
     83     -16.3198      1.00000
     84     -16.3115      1.00000
     85     -16.3113      1.00000
     86     -16.0166      1.00000
     87     -15.9984      1.00000
     88     -15.9678      1.00000
     89     -15.9161      1.00000
     90     -15.9043      1.00000
     91     -15.8806      1.00000
     92     -14.6094      1.00000
     93     -14.6063      1.00000
     94     -14.5795      1.00000
     95     -14.5409      1.00000
     96     -14.5366      1.00000
     97     -14.4890      1.00000
     98     -13.1155      1.00000
     99     -13.1041      1.00000
    100     -13.0611      1.00000
    101     -13.0459      1.00000
    102     -13.0382      1.00000
    103     -12.9838      1.00000
    104     -12.1913      1.00000
    105     -12.1629      1.00000
    106     -12.1249      1.00000
    107     -12.0877      1.00000
    108     -12.0750      1.00000
    109     -12.0574      1.00000
    110     -11.4293      1.00000
    111     -11.3675      1.00000
    112     -11.3548      1.00000
    113     -11.3306      1.00000
    114     -11.3292      1.00000
    115     -11.2968      1.00000
    116     -11.2922      1.00000
    117     -11.2863      1.00000
    118     -11.2824      1.00000
    119     -11.2539      1.00000
    120     -11.2520      1.00000
    121     -11.2229      1.00000
    122     -10.3894      1.00000
    123     -10.3581      1.00000
    124     -10.3404      1.00000
    125     -10.2502      1.00000
    126     -10.1741      1.00000
    127     -10.1156      1.00000
    128      -9.2793      1.00000
    129      -9.2703      1.00000
    130      -9.2579      1.00000
    131      -9.1907      1.00000
    132      -9.1764      1.00000
    133      -9.1600      1.00000
    134      -9.1103      1.00000
    135      -9.0787      1.00000
    136      -9.0301      1.00000
    137      -9.0257      1.00000
    138      -9.0046      1.00000
    139      -8.9837      1.00000
    140      -8.9406      1.00000
    141      -8.8985      1.00000
    142      -8.7317      1.00000
    143      -8.6742      1.00000
    144      -8.6708      1.00000
    145      -8.6080      1.00000
    146      -8.4104      1.00000
    147      -8.4022      1.00000
    148      -8.3671      1.00000
    149      -8.2966      1.00000
    150      -8.2496      1.00000
    151      -8.2445      1.00000
    152      -8.1579      1.00000
    153      -8.1494      1.00000
    154      -8.1029      1.00000
    155      -8.0833      1.00000
    156      -8.0747      1.00000
    157      -8.0504      1.00000
    158      -7.2723      1.00000
    159      -7.2437      1.00000
    160      -7.2278      1.00000
    161      -7.1105      1.00000
    162      -7.0286      1.00000
    163      -7.0076      1.00000
    164      -7.0004      1.00000
    165      -6.9198      1.00000
    166      -6.8705      1.00000
    167      -6.8512      1.00000
    168      -6.7895      1.00000
    169      -6.7131      1.00000
    170      -6.6191      1.00000
    171      -6.6069      1.00000
    172      -6.4709      1.00000
    173      -6.4671      1.00000
    174      -6.3522      1.00000
    175      -6.2998      1.00000
    176      -6.2129      1.00000
    177      -6.1772      1.00000
    178      -6.1762      1.00000
    179      -6.1197      1.00000
    180      -6.1044      1.00000
    181      -6.0647      1.00000
    182      -6.0563      1.00000
    183      -6.0061      1.00000
    184      -6.0047      1.00000
    185      -5.9734      1.00000
    186      -5.9411      1.00000
    187      -5.9318      1.00000
    188      -5.9111      1.00000
    189      -5.8687      1.00000
    190      -5.8669      1.00000
    191      -5.8617      1.00000
    192      -5.8379      1.00000
    193      -5.7965      1.00000
    194      -5.7462      1.00000
    195      -5.7365      1.00000
    196      -5.7170      1.00000
    197      -5.7111      1.00000
    198      -5.6585      1.00000
    199      -5.6052      1.00000
    200      -5.6034      1.00000
    201      -5.5876      1.00000
    202      -5.5699      1.00000
    203      -5.5486      1.00000
    204      -5.5377      1.00000
    205      -5.4979      1.00000
    206      -5.4764      1.00000
    207      -5.4682      1.00000
    208      -5.4022      1.00000
    209      -5.3481      1.00000
    210      -5.3216      1.00000
    211      -5.3145      1.00000
    212      -5.2793      1.00000
    213      -5.2710      1.00000
    214      -5.2549      1.00000
    215      -5.2155      1.00000
    216      -5.2026      1.00000
    217      -5.1740      1.00000
    218      -5.1581      1.00000
    219      -5.1252      1.00000
    220      -5.1018      1.00000
    221      -5.0808      1.00000
    222      -5.0467      1.00000
    223      -5.0317      1.00000
    224      -5.0146      1.00000
    225      -4.9790      1.00000
    226      -4.9495      1.00000
    227      -4.9411      1.00000
    228      -4.8997      1.00000
    229      -4.8666      1.00000
    230      -4.8386      1.00000
    231      -4.7986      1.00000
    232      -4.7747      1.00000
    233      -4.7170      1.00000
    234      -4.6801      1.00000
    235      -4.6338      1.00000
    236      -4.5191      1.00000
    237      -4.4667      1.00000
    238      -4.4650      1.00000
    239      -4.4100      1.00000
    240      -4.4009      1.00000
    241      -4.3662      1.00000
    242      -4.3408      1.00000
    243      -4.3215      1.00000
    244      -4.3004      1.00000
    245      -4.2723      1.00000
    246      -4.2701      1.00000
    247      -4.0470      1.00000
    248      -4.0383      1.00000
    249      -4.0153      1.00000
    250      -3.9834      1.00000
    251      -3.9493      1.00000
    252      -3.9451      1.00000
    253      -3.8047      1.00000
    254      -3.6815      1.00000
    255      -3.6413      1.00000
    256      -3.6038      1.00000
    257      -3.5857      1.00000
    258      -3.5004      1.00000
    259      -3.4748      1.00000
    260      -3.4439      1.00000
    261      -3.4389      1.00000
    262      -3.4333      1.00000
    263      -3.4243      1.00000
    264      -3.4044      1.00000
    265      -3.3779      1.00000
    266      -3.3743      1.00000
    267      -3.3451      1.00000
    268      -3.3293      1.00000
    269      -3.3040      1.00000
    270      -3.2926      1.00000
    271      -3.2639      1.00000
    272      -3.2533      1.00000
    273      -3.1563      1.00000
    274      -2.8542      1.00000
    275      -2.7955      1.00000
    276      -2.7345      1.00000
    277      -2.7232      1.00000
    278      -2.7106      1.00000
    279      -2.6418      1.00000
    280      -2.5916      1.00000
    281      -2.5339      1.00000
    282      -2.4796      1.00000
    283      -2.4565      1.00000
    284      -2.4073      1.00000
    285      -2.4019      1.00000
    286      -2.3187      1.00000
    287      -1.7556      1.00000
    288      -1.6560      1.00000
    289      -1.6386      1.00000
    290      -1.5605      1.00000
    291      -1.5599      1.00000
    292      -1.4995      1.00000
    293      -0.8952      0.00000
    294      -0.4256      0.00000
    295      -0.3795      0.00000
    296      -0.3427      0.00000
    297      -0.2991      0.00000
    298      -0.1917      0.00000
    299      -0.1098      0.00000
    300       0.1845      0.00000
    301       0.1896      0.00000
    302       0.2671      0.00000
    303       0.2711      0.00000
    304       0.2867      0.00000
    305       0.3147      0.00000
    306       0.3559      0.00000
    307       0.3698      0.00000
    308       0.3916      0.00000
    309       0.4102      0.00000
    310       0.4429      0.00000
    311       0.4688      0.00000
    312       0.5205      0.00000
    313       0.5923      0.00000
    314       0.6079      0.00000
    315       0.6635      0.00000
    316       0.6717      0.00000
    317       0.7351      0.00000
    318       0.8360      0.00000
    319       0.8455      0.00000
    320       0.8607      0.00000
    321       0.8866      0.00000
    322       0.9492      0.00000
    323       1.4967      0.00000
    324       1.5160      0.00000
    325       1.5493      0.00000
    326       1.5646      0.00000
    327       1.6153      0.00000
    328       1.6450      0.00000
    329       1.7179      0.00000
    330       1.7447      0.00000
    331       1.8045      0.00000
    332       1.8552      0.00000
    333       1.9788      0.00000
    334       2.0266      0.00000
    335       2.2483      0.00000
    336       2.2775      0.00000
    337       2.3363      0.00000
    338       2.3428      0.00000
    339       2.3832      0.00000
    340       2.4544      0.00000
    341       2.4650      0.00000
    342       2.5367      0.00000
    343       2.6580      0.00000
    344       2.6633      0.00000
    345       2.6706      0.00000
    346       2.6987      0.00000
    347       2.7098      0.00000
    348       2.7336      0.00000
    349       2.7442      0.00000
    350       2.8835      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6919      1.00000
      2     -51.6919      1.00000
      3     -51.6269      1.00000
      4     -51.6267      1.00000
      5     -51.5961      1.00000
      6     -51.5430      1.00000
      7     -51.5431      1.00000
      8     -51.5120      1.00000
      9     -51.5120      1.00000
     10     -51.4868      1.00000
     11     -51.4866      1.00000
     12     -51.4516      1.00000
     13     -51.4463      1.00000
     14     -51.4461      1.00000
     15     -51.4146      1.00000
     16     -51.4095      1.00000
     17     -51.3927      1.00000
     18     -50.9364      1.00000
     19     -47.0692      1.00000
     20     -47.0683      1.00000
     21     -47.0176      1.00000
     22     -46.9474      1.00000
     23     -46.9465      1.00000
     24     -46.9448      1.00000
     25     -46.9331      1.00000
     26     -46.9331      1.00000
     27     -46.9223      1.00000
     28     -46.9209      1.00000
     29     -46.8777      1.00000
     30     -46.8597      1.00000
     31     -46.7997      1.00000
     32     -46.7984      1.00000
     33     -46.7984      1.00000
     34     -46.7717      1.00000
     35     -46.7718      1.00000
     36     -46.7684      1.00000
     37     -24.8458      1.00000
     38     -24.8347      1.00000
     39     -24.8091      1.00000
     40     -24.7976      1.00000
     41     -24.7714      1.00000
     42     -24.7674      1.00000
     43     -24.7599      1.00000
     44     -24.7389      1.00000
     45     -24.6736      1.00000
     46     -24.6580      1.00000
     47     -24.6566      1.00000
     48     -24.5891      1.00000
     49     -19.6667      1.00000
     50     -19.6512      1.00000
     51     -19.6438      1.00000
     52     -19.6344      1.00000
     53     -19.6061      1.00000
     54     -19.5488      1.00000
     55     -19.5394      1.00000
     56     -19.5120      1.00000
     57     -19.5009      1.00000
     58     -19.4586      1.00000
     59     -19.4401      1.00000
     60     -19.3666      1.00000
     61     -18.9850      1.00000
     62     -18.9835      1.00000
     63     -18.9485      1.00000
     64     -18.8939      1.00000
     65     -18.8917      1.00000
     66     -18.8777      1.00000
     67     -18.4410      1.00000
     68     -17.0746      1.00000
     69     -17.0733      1.00000
     70     -17.0269      1.00000
     71     -17.0128      1.00000
     72     -17.0006      1.00000
     73     -16.9635      1.00000
     74     -16.6756      1.00000
     75     -16.6023      1.00000
     76     -16.4998      1.00000
     77     -16.4747      1.00000
     78     -16.4313      1.00000
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    313       0.6216      0.00000
    314       0.6600      0.00000
    315       0.7348      0.00000
    316       0.7807      0.00000
    317       0.8043      0.00000
    318       0.8495      0.00000
    319       0.8876      0.00000
    320       0.8965      0.00000
    321       0.9647      0.00000
    322       0.9832      0.00000
    323       1.4815      0.00000
    324       1.5006      0.00000
    325       1.5206      0.00000
    326       1.5830      0.00000
    327       1.5919      0.00000
    328       1.6104      0.00000
    329       1.6824      0.00000
    330       1.7308      0.00000
    331       1.7618      0.00000
    332       1.8574      0.00000
    333       1.8950      0.00000
    334       2.0453      0.00000
    335       2.2150      0.00000
    336       2.2779      0.00000
    337       2.3107      0.00000
    338       2.3660      0.00000
    339       2.3988      0.00000
    340       2.4657      0.00000
    341       2.5116      0.00000
    342       2.5328      0.00000
    343       2.6401      0.00000
    344       2.6555      0.00000
    345       2.6655      0.00000
    346       2.6786      0.00000
    347       2.7240      0.00000
    348       2.7395      0.00000
    349       2.8027      0.00000
    350       2.8674      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -51.6919      1.00000
      2     -51.6919      1.00000
      3     -51.6269      1.00000
      4     -51.6267      1.00000
      5     -51.5961      1.00000
      6     -51.5430      1.00000
      7     -51.5431      1.00000
      8     -51.5120      1.00000
      9     -51.5120      1.00000
     10     -51.4868      1.00000
     11     -51.4866      1.00000
     12     -51.4516      1.00000
     13     -51.4463      1.00000
     14     -51.4461      1.00000
     15     -51.4146      1.00000
     16     -51.4095      1.00000
     17     -51.3927      1.00000
     18     -50.9364      1.00000
     19     -47.0692      1.00000
     20     -47.0683      1.00000
     21     -47.0176      1.00000
     22     -46.9474      1.00000
     23     -46.9465      1.00000
     24     -46.9448      1.00000
     25     -46.9331      1.00000
     26     -46.9331      1.00000
     27     -46.9223      1.00000
     28     -46.9209      1.00000
     29     -46.8777      1.00000
     30     -46.8597      1.00000
     31     -46.7997      1.00000
     32     -46.7984      1.00000
     33     -46.7984      1.00000
     34     -46.7717      1.00000
     35     -46.7717      1.00000
     36     -46.7684      1.00000
     37     -24.8454      1.00000
     38     -24.8345      1.00000
     39     -24.8092      1.00000
     40     -24.7999      1.00000
     41     -24.7718      1.00000
     42     -24.7657      1.00000
     43     -24.7586      1.00000
     44     -24.7397      1.00000
     45     -24.6735      1.00000
     46     -24.6582      1.00000
     47     -24.6565      1.00000
     48     -24.5892      1.00000
     49     -19.6650      1.00000
     50     -19.6485      1.00000
     51     -19.6462      1.00000
     52     -19.6336      1.00000
     53     -19.6134      1.00000
     54     -19.5441      1.00000
     55     -19.5376      1.00000
     56     -19.5147      1.00000
     57     -19.5011      1.00000
     58     -19.4556      1.00000
     59     -19.4412      1.00000
     60     -19.3677      1.00000
     61     -18.9840      1.00000
     62     -18.9834      1.00000
     63     -18.9487      1.00000
     64     -18.8953      1.00000
     65     -18.8919      1.00000
     66     -18.8775      1.00000
     67     -18.4410      1.00000
     68     -17.0706      1.00000
     69     -17.0676      1.00000
     70     -17.0336      1.00000
     71     -17.0151      1.00000
     72     -17.0052      1.00000
     73     -16.9601      1.00000
     74     -16.6742      1.00000
     75     -16.6023      1.00000
     76     -16.4928      1.00000
     77     -16.4724      1.00000
     78     -16.4439      1.00000
     79     -16.4270      1.00000
     80     -16.4068      1.00000
     81     -16.3732      1.00000
     82     -16.3677      1.00000
     83     -16.3308      1.00000
     84     -16.3188      1.00000
     85     -16.3082      1.00000
     86     -16.0079      1.00000
     87     -16.0045      1.00000
     88     -15.9689      1.00000
     89     -15.9094      1.00000
     90     -15.9038      1.00000
     91     -15.8812      1.00000
     92     -14.6065      1.00000
     93     -14.6044      1.00000
     94     -14.5649      1.00000
     95     -14.5410      1.00000
     96     -14.5291      1.00000
     97     -14.4848      1.00000
     98     -13.1108      1.00000
     99     -13.1026      1.00000
    100     -13.0700      1.00000
    101     -13.0457      1.00000
    102     -13.0371      1.00000
    103     -12.9647      1.00000
    104     -12.1794      1.00000
    105     -12.1740      1.00000
    106     -12.1454      1.00000
    107     -12.0745      1.00000
    108     -12.0650      1.00000
    109     -12.0551      1.00000
    110     -11.3809      1.00000
    111     -11.3548      1.00000
    112     -11.3500      1.00000
    113     -11.3400      1.00000
    114     -11.3265      1.00000
    115     -11.3180      1.00000
    116     -11.3088      1.00000
    117     -11.2902      1.00000
    118     -11.2683      1.00000
    119     -11.2644      1.00000
    120     -11.2286      1.00000
    121     -11.1977      1.00000
    122     -10.3695      1.00000
    123     -10.3433      1.00000
    124     -10.2924      1.00000
    125     -10.2800      1.00000
    126     -10.1902      1.00000
    127     -10.1188      1.00000
    128      -9.2705      1.00000
    129      -9.2527      1.00000
    130      -9.2358      1.00000
    131      -9.2167      1.00000
    132      -9.1989      1.00000
    133      -9.1605      1.00000
    134      -9.1177      1.00000
    135      -9.0857      1.00000
    136      -9.0689      1.00000
    137      -9.0336      1.00000
    138      -8.9424      1.00000
    139      -8.9261      1.00000
    140      -8.8623      1.00000
    141      -8.8027      1.00000
    142      -8.7640      1.00000
    143      -8.7568      1.00000
    144      -8.6725      1.00000
    145      -8.5945      1.00000
    146      -8.4050      1.00000
    147      -8.4040      1.00000
    148      -8.3659      1.00000
    149      -8.2964      1.00000
    150      -8.2495      1.00000
    151      -8.2468      1.00000
    152      -8.1504      1.00000
    153      -8.1459      1.00000
    154      -8.1106      1.00000
    155      -8.0867      1.00000
    156      -8.0712      1.00000
    157      -8.0430      1.00000
    158      -7.2715      1.00000
    159      -7.2186      1.00000
    160      -7.2016      1.00000
    161      -7.1369      1.00000
    162      -7.1173      1.00000
    163      -6.9741      1.00000
    164      -6.9007      1.00000
    165      -6.8848      1.00000
    166      -6.8684      1.00000
    167      -6.7701      1.00000
    168      -6.7127      1.00000
    169      -6.6845      1.00000
    170      -6.6472      1.00000
    171      -6.6133      1.00000
    172      -6.5160      1.00000
    173      -6.5003      1.00000
    174      -6.3788      1.00000
    175      -6.2557      1.00000
    176      -6.2227      1.00000
    177      -6.1607      1.00000
    178      -6.1163      1.00000
    179      -6.0906      1.00000
    180      -6.0715      1.00000
    181      -6.0379      1.00000
    182      -6.0324      1.00000
    183      -6.0259      1.00000
    184      -6.0153      1.00000
    185      -5.9731      1.00000
    186      -5.9671      1.00000
    187      -5.9414      1.00000
    188      -5.9200      1.00000
    189      -5.8688      1.00000
    190      -5.8656      1.00000
    191      -5.8282      1.00000
    192      -5.8148      1.00000
    193      -5.7873      1.00000
    194      -5.7815      1.00000
    195      -5.7254      1.00000
    196      -5.6905      1.00000
    197      -5.6753      1.00000
    198      -5.6694      1.00000
    199      -5.6426      1.00000
    200      -5.6174      1.00000
    201      -5.5770      1.00000
    202      -5.5213      1.00000
    203      -5.5176      1.00000
    204      -5.4960      1.00000
    205      -5.4761      1.00000
    206      -5.4284      1.00000
    207      -5.3998      1.00000
    208      -5.3496      1.00000
    209      -5.3463      1.00000
    210      -5.3376      1.00000
    211      -5.3173      1.00000
    212      -5.2935      1.00000
    213      -5.2849      1.00000
    214      -5.2774      1.00000
    215      -5.2557      1.00000
    216      -5.1880      1.00000
    217      -5.1590      1.00000
    218      -5.1526      1.00000
    219      -5.1186      1.00000
    220      -5.1066      1.00000
    221      -5.0964      1.00000
    222      -5.0403      1.00000
    223      -5.0350      1.00000
    224      -5.0159      1.00000
    225      -4.9929      1.00000
    226      -4.9612      1.00000
    227      -4.9215      1.00000
    228      -4.8848      1.00000
    229      -4.8695      1.00000
    230      -4.8331      1.00000
    231      -4.8142      1.00000
    232      -4.8034      1.00000
    233      -4.7147      1.00000
    234      -4.7091      1.00000
    235      -4.6431      1.00000
    236      -4.5906      1.00000
    237      -4.5335      1.00000
    238      -4.4802      1.00000
    239      -4.4199      1.00000
    240      -4.3880      1.00000
    241      -4.3773      1.00000
    242      -4.3381      1.00000
    243      -4.3274      1.00000
    244      -4.3133      1.00000
    245      -4.2811      1.00000
    246      -4.2526      1.00000
    247      -4.2234      1.00000
    248      -4.1596      1.00000
    249      -4.0634      1.00000
    250      -3.9914      1.00000
    251      -3.9469      1.00000
    252      -3.8856      1.00000
    253      -3.8523      1.00000
    254      -3.7780      1.00000
    255      -3.7229      1.00000
    256      -3.6371      1.00000
    257      -3.5261      1.00000
    258      -3.5119      1.00000
    259      -3.4778      1.00000
    260      -3.4563      1.00000
    261      -3.4383      1.00000
    262      -3.4207      1.00000
    263      -3.4189      1.00000
    264      -3.3946      1.00000
    265      -3.3679      1.00000
    266      -3.3533      1.00000
    267      -3.3478      1.00000
    268      -3.3260      1.00000
    269      -3.2924      1.00000
    270      -3.2791      1.00000
    271      -3.2713      1.00000
    272      -3.2561      1.00000
    273      -2.8099      1.00000
    274      -2.7485      1.00000
    275      -2.6996      1.00000
    276      -2.6678      1.00000
    277      -2.6383      1.00000
    278      -2.5665      1.00000
    279      -2.4930      1.00000
    280      -2.4801      1.00000
    281      -2.4654      1.00000
    282      -2.4066      1.00000
    283      -2.3435      1.00000
    284      -1.7084      1.00000
    285      -1.6579      1.00000
    286      -1.6237      1.00000
    287      -1.5639      1.00000
    288      -1.5200      1.00000
    289      -1.4568      1.00000
    290      -1.4121      1.00000
    291      -0.9242      0.00000
    292      -0.4784      0.00000
    293      -0.4103      0.00000
    294      -0.3711      0.00000
    295      -0.3189      0.00000
    296      -0.2898      0.00000
    297      -0.1606      0.00000
    298       0.1186      0.00000
    299       0.2107      0.00000
    300       0.2430      0.00000
    301       0.2758      0.00000
    302       0.2817      0.00000
    303       0.3036      0.00000
    304       0.3375      0.00000
    305       0.3537      0.00000
    306       0.3603      0.00000
    307       0.3880      0.00000
    308       0.4057      0.00000
    309       0.4545      0.00000
    310       0.4893      0.00000
    311       0.5843      0.00000
    312       0.6079      0.00000
    313       0.6218      0.00000
    314       0.6600      0.00000
    315       0.7348      0.00000
    316       0.7806      0.00000
    317       0.8041      0.00000
    318       0.8496      0.00000
    319       0.8878      0.00000
    320       0.8964      0.00000
    321       0.9647      0.00000
    322       0.9832      0.00000
    323       1.4811      0.00000
    324       1.5008      0.00000
    325       1.5208      0.00000
    326       1.5830      0.00000
    327       1.5918      0.00000
    328       1.6105      0.00000
    329       1.6825      0.00000
    330       1.7309      0.00000
    331       1.7620      0.00000
    332       1.8585      0.00000
    333       1.8950      0.00000
    334       2.0448      0.00000
    335       2.2151      0.00000
    336       2.2785      0.00000
    337       2.3120      0.00000
    338       2.3653      0.00000
    339       2.3947      0.00000
    340       2.4645      0.00000
    341       2.5068      0.00000
    342       2.5368      0.00000
    343       2.6400      0.00000
    344       2.6558      0.00000
    345       2.6674      0.00000
    346       2.6772      0.00000
    347       2.7182      0.00000
    348       2.7321      0.00000
    349       2.8013      0.00000
    350       2.8067      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6919      1.00000
      2     -51.6919      1.00000
      3     -51.6269      1.00000
      4     -51.6267      1.00000
      5     -51.5961      1.00000
      6     -51.5430      1.00000
      7     -51.5431      1.00000
      8     -51.5120      1.00000
      9     -51.5120      1.00000
     10     -51.4868      1.00000
     11     -51.4866      1.00000
     12     -51.4516      1.00000
     13     -51.4463      1.00000
     14     -51.4461      1.00000
     15     -51.4146      1.00000
     16     -51.4095      1.00000
     17     -51.3927      1.00000
     18     -50.9364      1.00000
     19     -47.0692      1.00000
     20     -47.0683      1.00000
     21     -47.0176      1.00000
     22     -46.9474      1.00000
     23     -46.9465      1.00000
     24     -46.9448      1.00000
     25     -46.9331      1.00000
     26     -46.9331      1.00000
     27     -46.9223      1.00000
     28     -46.9209      1.00000
     29     -46.8777      1.00000
     30     -46.8597      1.00000
     31     -46.7997      1.00000
     32     -46.7984      1.00000
     33     -46.7984      1.00000
     34     -46.7717      1.00000
     35     -46.7717      1.00000
     36     -46.7684      1.00000
     37     -24.8456      1.00000
     38     -24.8347      1.00000
     39     -24.8091      1.00000
     40     -24.7976      1.00000
     41     -24.7774      1.00000
     42     -24.7599      1.00000
     43     -24.7596      1.00000
     44     -24.7410      1.00000
     45     -24.6735      1.00000
     46     -24.6580      1.00000
     47     -24.6566      1.00000
     48     -24.5892      1.00000
     49     -19.6669      1.00000
     50     -19.6508      1.00000
     51     -19.6414      1.00000
     52     -19.6304      1.00000
     53     -19.6158      1.00000
     54     -19.5489      1.00000
     55     -19.5320      1.00000
     56     -19.5172      1.00000
     57     -19.5010      1.00000
     58     -19.4588      1.00000
     59     -19.4370      1.00000
     60     -19.3686      1.00000
     61     -18.9846      1.00000
     62     -18.9834      1.00000
     63     -18.9489      1.00000
     64     -18.8945      1.00000
     65     -18.8917      1.00000
     66     -18.8771      1.00000
     67     -18.4410      1.00000
     68     -17.0740      1.00000
     69     -17.0729      1.00000
     70     -17.0379      1.00000
     71     -17.0125      1.00000
     72     -17.0071      1.00000
     73     -16.9479      1.00000
     74     -16.6728      1.00000
     75     -16.6031      1.00000
     76     -16.4899      1.00000
     77     -16.4693      1.00000
     78     -16.4450      1.00000
     79     -16.4244      1.00000
     80     -16.4072      1.00000
     81     -16.3847      1.00000
     82     -16.3751      1.00000
     83     -16.3170      1.00000
     84     -16.3153      1.00000
     85     -16.3123      1.00000
     86     -16.0166      1.00000
     87     -15.9987      1.00000
     88     -15.9687      1.00000
     89     -15.9149      1.00000
     90     -15.9014      1.00000
     91     -15.8768      1.00000
     92     -14.6100      1.00000
     93     -14.6074      1.00000
     94     -14.5687      1.00000
     95     -14.5337      1.00000
     96     -14.5302      1.00000
     97     -14.4831      1.00000
     98     -13.1157      1.00000
     99     -13.1040      1.00000
    100     -13.0675      1.00000
    101     -13.0398      1.00000
    102     -13.0323      1.00000
    103     -12.9676      1.00000
    104     -12.1905      1.00000
    105     -12.1616      1.00000
    106     -12.1439      1.00000
    107     -12.0794      1.00000
    108     -12.0583      1.00000
    109     -12.0545      1.00000
    110     -11.4279      1.00000
    111     -11.3662      1.00000
    112     -11.3547      1.00000
    113     -11.3307      1.00000
    114     -11.3244      1.00000
    115     -11.3072      1.00000
    116     -11.2980      1.00000
    117     -11.2850      1.00000
    118     -11.2744      1.00000
    119     -11.2414      1.00000
    120     -11.2257      1.00000
    121     -11.2028      1.00000
    122     -10.3860      1.00000
    123     -10.3554      1.00000
    124     -10.3204      1.00000
    125     -10.2460      1.00000
    126     -10.1674      1.00000
    127     -10.1030      1.00000
    128      -9.2752      1.00000
    129      -9.2674      1.00000
    130      -9.2503      1.00000
    131      -9.1890      1.00000
    132      -9.1712      1.00000
    133      -9.1615      1.00000
    134      -9.1107      1.00000
    135      -9.0895      1.00000
    136      -9.0386      1.00000
    137      -9.0296      1.00000
    138      -8.9784      1.00000
    139      -8.9486      1.00000
    140      -8.9292      1.00000
    141      -8.8812      1.00000
    142      -8.7328      1.00000
    143      -8.6681      1.00000
    144      -8.6660      1.00000
    145      -8.5877      1.00000
    146      -8.4085      1.00000
    147      -8.4009      1.00000
    148      -8.3658      1.00000
    149      -8.2965      1.00000
    150      -8.2493      1.00000
    151      -8.2473      1.00000
    152      -8.1580      1.00000
    153      -8.1498      1.00000
    154      -8.1065      1.00000
    155      -8.0784      1.00000
    156      -8.0710      1.00000
    157      -8.0418      1.00000
    158      -7.2645      1.00000
    159      -7.2548      1.00000
    160      -7.2316      1.00000
    161      -7.0676      1.00000
    162      -7.0201      1.00000
    163      -6.9865      1.00000
    164      -6.9208      1.00000
    165      -6.9152      1.00000
    166      -6.8427      1.00000
    167      -6.8044      1.00000
    168      -6.7801      1.00000
    169      -6.6856      1.00000
    170      -6.6388      1.00000
    171      -6.6364      1.00000
    172      -6.5360      1.00000
    173      -6.4925      1.00000
    174      -6.3615      1.00000
    175      -6.2121      1.00000
    176      -6.2067      1.00000
    177      -6.1703      1.00000
    178      -6.1495      1.00000
    179      -6.0973      1.00000
    180      -6.0716      1.00000
    181      -6.0498      1.00000
    182      -6.0181      1.00000
    183      -6.0146      1.00000
    184      -6.0059      1.00000
    185      -5.9494      1.00000
    186      -5.9380      1.00000
    187      -5.9349      1.00000
    188      -5.9161      1.00000
    189      -5.8887      1.00000
    190      -5.8665      1.00000
    191      -5.8521      1.00000
    192      -5.8320      1.00000
    193      -5.7841      1.00000
    194      -5.7775      1.00000
    195      -5.7636      1.00000
    196      -5.7088      1.00000
    197      -5.6709      1.00000
    198      -5.6298      1.00000
    199      -5.6206      1.00000
    200      -5.6132      1.00000
    201      -5.5720      1.00000
    202      -5.5548      1.00000
    203      -5.5268      1.00000
    204      -5.4785      1.00000
    205      -5.4751      1.00000
    206      -5.4360      1.00000
    207      -5.4100      1.00000
    208      -5.3610      1.00000
    209      -5.3514      1.00000
    210      -5.3220      1.00000
    211      -5.3133      1.00000
    212      -5.3009      1.00000
    213      -5.2830      1.00000
    214      -5.2589      1.00000
    215      -5.2384      1.00000
    216      -5.1791      1.00000
    217      -5.1735      1.00000
    218      -5.1555      1.00000
    219      -5.1099      1.00000
    220      -5.0919      1.00000
    221      -5.0727      1.00000
    222      -5.0556      1.00000
    223      -5.0374      1.00000
    224      -5.0297      1.00000
    225      -5.0220      1.00000
    226      -4.9648      1.00000
    227      -4.9270      1.00000
    228      -4.9058      1.00000
    229      -4.8503      1.00000
    230      -4.8229      1.00000
    231      -4.8223      1.00000
    232      -4.7700      1.00000
    233      -4.7172      1.00000
    234      -4.7008      1.00000
    235      -4.6254      1.00000
    236      -4.5931      1.00000
    237      -4.5153      1.00000
    238      -4.4561      1.00000
    239      -4.4458      1.00000
    240      -4.3920      1.00000
    241      -4.3761      1.00000
    242      -4.3389      1.00000
    243      -4.3205      1.00000
    244      -4.3156      1.00000
    245      -4.2857      1.00000
    246      -4.2736      1.00000
    247      -4.2195      1.00000
    248      -4.1980      1.00000
    249      -4.0343      1.00000
    250      -3.9999      1.00000
    251      -3.9853      1.00000
    252      -3.9268      1.00000
    253      -3.8716      1.00000
    254      -3.7580      1.00000
    255      -3.6922      1.00000
    256      -3.6463      1.00000
    257      -3.5432      1.00000
    258      -3.4862      1.00000
    259      -3.4859      1.00000
    260      -3.4403      1.00000
    261      -3.4311      1.00000
    262      -3.4239      1.00000
    263      -3.3969      1.00000
    264      -3.3805      1.00000
    265      -3.3636      1.00000
    266      -3.3635      1.00000
    267      -3.3491      1.00000
    268      -3.3198      1.00000
    269      -3.3014      1.00000
    270      -3.2799      1.00000
    271      -3.2658      1.00000
    272      -3.2598      1.00000
    273      -2.7935      1.00000
    274      -2.7362      1.00000
    275      -2.7351      1.00000
    276      -2.6409      1.00000
    277      -2.6369      1.00000
    278      -2.5952      1.00000
    279      -2.4984      1.00000
    280      -2.4718      1.00000
    281      -2.4592      1.00000
    282      -2.4150      1.00000
    283      -2.3372      1.00000
    284      -1.7138      1.00000
    285      -1.6440      1.00000
    286      -1.6403      1.00000
    287      -1.5547      1.00000
    288      -1.5179      1.00000
    289      -1.4567      1.00000
    290      -1.4156      1.00000
    291      -0.9227      0.00000
    292      -0.4629      0.00000
    293      -0.4240      0.00000
    294      -0.4005      0.00000
    295      -0.3546      0.00000
    296      -0.2459      0.00000
    297      -0.0795      0.00000
    298       0.1231      0.00000
    299       0.1268      0.00000
    300       0.2251      0.00000
    301       0.2581      0.00000
    302       0.2675      0.00000
    303       0.3224      0.00000
    304       0.3474      0.00000
    305       0.3520      0.00000
    306       0.3687      0.00000
    307       0.3841      0.00000
    308       0.4000      0.00000
    309       0.4058      0.00000
    310       0.4877      0.00000
    311       0.6040      0.00000
    312       0.6137      0.00000
    313       0.6686      0.00000
    314       0.6740      0.00000
    315       0.7347      0.00000
    316       0.7769      0.00000
    317       0.8261      0.00000
    318       0.8369      0.00000
    319       0.8946      0.00000
    320       0.8988      0.00000
    321       0.9560      0.00000
    322       0.9883      0.00000
    323       1.4870      0.00000
    324       1.4991      0.00000
    325       1.5242      0.00000
    326       1.5799      0.00000
    327       1.5900      0.00000
    328       1.6133      0.00000
    329       1.6541      0.00000
    330       1.7191      0.00000
    331       1.8113      0.00000
    332       1.8237      0.00000
    333       1.8959      0.00000
    334       2.0787      0.00000
    335       2.2312      0.00000
    336       2.2781      0.00000
    337       2.3394      0.00000
    338       2.3520      0.00000
    339       2.3656      0.00000
    340       2.4688      0.00000
    341       2.5123      0.00000
    342       2.5384      0.00000
    343       2.6454      0.00000
    344       2.6549      0.00000
    345       2.6558      0.00000
    346       2.7103      0.00000
    347       2.7282      0.00000
    348       2.7405      0.00000
    349       2.7942      0.00000
    350       2.9504      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
-47.258  -0.110  -0.007  10.091   0.049   0.004   0.002  -0.067
 -0.110 -47.386  -0.011   0.049  10.148   0.006   0.001   0.048
 -0.007  -0.011 -47.440   0.004   0.006  10.172   0.006   0.001
 10.091   0.049   0.004   4.552  -0.015  -0.002  -0.000   0.022
  0.049  10.148   0.006  -0.015   4.535  -0.003  -0.000  -0.020
  0.004   0.006  10.172  -0.002  -0.003   4.527  -0.009  -0.000
  0.002   0.001   0.006  -0.000  -0.000  -0.009  -7.097   0.028
 -0.067   0.048   0.001   0.022  -0.020  -0.000   0.028  -7.192
 -0.015  -0.004  -0.002   0.008   0.006   0.000   0.058  -0.072
  0.001  -0.002  -0.004  -0.000   0.000   0.005  -0.227   0.060
 -0.068   0.032  -0.001   0.025  -0.008   0.000  -0.043  -0.129
  0.002   0.001   0.006  -0.000  -0.000  -0.009  -7.524   0.028
 -0.066   0.047   0.001   0.021  -0.019  -0.000   0.028  -7.618
 -0.015  -0.004  -0.002   0.008   0.006   0.000   0.057  -0.071
  0.001  -0.002  -0.003  -0.000   0.000   0.005  -0.223   0.060
 -0.067   0.032  -0.001   0.024  -0.008   0.000  -0.043  -0.127
 -0.013   0.008   0.000   0.010  -0.006  -0.000   0.002   0.026
 -0.027   0.015   0.000   0.021  -0.012  -0.000   0.004   0.051
 pseudopotential strength for first ion, spin component:           2
-48.821  -0.173  -0.001  10.817   0.077   0.001   0.001  -0.066
 -0.173 -49.020  -0.002   0.077  10.906   0.002   0.001   0.066
 -0.001  -0.002 -49.111   0.001   0.002  10.947   0.035   0.001
 10.817   0.077   0.001   4.315  -0.022  -0.001  -0.000   0.024
  0.077  10.906   0.002  -0.022   4.290  -0.002  -0.000  -0.032
  0.001   0.002  10.947  -0.001  -0.002   4.278  -0.026  -0.000
  0.001   0.001   0.035  -0.000  -0.000  -0.026  -8.620  -0.018
 -0.066   0.066   0.001   0.024  -0.032  -0.000  -0.018  -8.532
 -0.029  -0.024  -0.001   0.017   0.017   0.000  -0.032  -0.052
  0.001  -0.001  -0.020  -0.000   0.000   0.015  -0.020  -0.035
 -0.081   0.023  -0.001   0.035  -0.005   0.000   0.027   0.188
  0.001   0.001   0.034  -0.000  -0.000  -0.025  -9.025  -0.018
 -0.065   0.064   0.001   0.024  -0.031  -0.000  -0.018  -8.937
 -0.028  -0.023  -0.001   0.016   0.017   0.000  -0.032  -0.051
  0.001  -0.001  -0.019  -0.000   0.000   0.015  -0.020  -0.035
 -0.079   0.023  -0.001   0.034  -0.005   0.000   0.027   0.186
 -0.024   0.014   0.000   0.014  -0.008  -0.000   0.001   0.041
 -0.050   0.029   0.000   0.028  -0.016  -0.000   0.001   0.082
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.000  -0.000  -0.043  -0.003  -0.001   0.001  -0.043  -0.000   0.001  -0.032  -0.001   0.042  -0.001  -0.001   0.031
 -0.000   1.988  -0.000  -0.003  -0.046  -0.002   0.000   0.016   0.013  -0.001   0.026  -0.001  -0.015  -0.013   0.001  -0.026
 -0.000  -0.000   1.988  -0.001  -0.002  -0.048  -0.015   0.000  -0.001   0.009  -0.000   0.017  -0.001   0.001  -0.010   0.001
 -0.043  -0.003  -0.001   0.240  -0.029   0.003  -0.001  -0.341  -0.116  -0.005  -0.318  -0.001   0.490   0.138   0.001   0.456
 -0.003  -0.046  -0.002  -0.029   0.206   0.006   0.002   0.261  -0.029   0.001   0.129  -0.000  -0.350   0.020   0.002  -0.206
 -0.001  -0.002  -0.048   0.003   0.006   0.192   0.114  -0.001   0.001  -0.066   0.000  -0.112   0.001   0.000   0.065   0.001
  0.001   0.000  -0.015  -0.001   0.002   0.114   4.965   0.097   0.357  -1.509   0.009  -3.739   0.027  -0.087   0.536  -0.243
 -0.043   0.016   0.000  -0.341   0.261  -0.001   0.097   5.514  -0.592   0.426   0.632   0.029  -5.410   0.280  -0.164  -1.971
 -0.000   0.013  -0.001  -0.116  -0.029   0.001   0.357  -0.592   4.953   0.242   0.870  -0.086   0.281  -3.346   0.160  -1.003
  0.001  -0.001   0.009  -0.005   0.001  -0.066  -1.509   0.426   0.242   3.221  -0.204   0.536  -0.168   0.159  -3.117  -0.241
 -0.032   0.026  -0.000  -0.318   0.129   0.000   0.009   0.632   0.870  -0.204   5.073  -0.241  -1.972  -1.004  -0.237  -4.645
 -0.001  -0.001   0.017  -0.001  -0.000  -0.112  -3.739   0.029  -0.086   0.536  -0.241   3.759  -0.128  -0.120   0.102   0.420
  0.042  -0.015  -0.001   0.490  -0.350   0.001   0.027  -5.410   0.281  -0.168  -1.972  -0.128   6.359  -0.089  -0.037   3.103
 -0.001  -0.013   0.001   0.138   0.020   0.000  -0.087   0.280  -3.346   0.159  -1.004  -0.120  -0.089   3.037  -0.470   1.200
 -0.001   0.001  -0.010   0.001   0.002   0.065   0.536  -0.164   0.160  -3.117  -0.237   0.102  -0.037  -0.470   3.875   0.575
  0.031  -0.026   0.001   0.456  -0.206   0.001  -0.243  -1.971  -1.003  -0.241  -4.645   0.420   3.103   1.200   0.575   5.282
 -0.015   0.009  -0.000  -0.242   0.140   0.000  -0.104   0.824   0.144  -0.177   0.695   0.104  -1.129  -0.199   0.178  -0.951
  0.010  -0.006   0.000   0.041  -0.024  -0.000   0.012  -0.224  -0.038   0.021  -0.192  -0.018   0.287   0.051  -0.031   0.242
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.000   0.000   0.007  -0.000  -0.000  -0.000  -0.005  -0.006  -0.000  -0.009   0.000   0.005   0.006   0.000   0.009
 -0.000   0.002   0.000  -0.000   0.007  -0.000  -0.000   0.010  -0.006   0.000  -0.000   0.000  -0.010   0.007  -0.000   0.001
  0.000   0.000   0.002  -0.000  -0.000   0.006   0.010  -0.000   0.000  -0.006   0.000  -0.011   0.000  -0.000   0.006  -0.000
  0.007  -0.000  -0.000  -0.001  -0.006  -0.000   0.002  -0.095   0.030   0.004  -0.040  -0.001   0.083  -0.012  -0.003   0.052
 -0.000   0.007  -0.000  -0.006  -0.008  -0.000  -0.002  -0.005   0.073  -0.002   0.076   0.002  -0.016  -0.041   0.001  -0.058
 -0.000  -0.000   0.006  -0.000  -0.000  -0.012  -0.100   0.003  -0.005   0.058  -0.003   0.053  -0.002   0.003  -0.031   0.002
 -0.000  -0.000   0.010   0.002  -0.002  -0.100  -3.996  -0.178  -0.510   2.338   0.302   2.312   0.092   0.306  -1.580  -0.162
 -0.005   0.010  -0.000  -0.095  -0.005   0.003  -0.178  -1.524   1.188  -0.491   2.288   0.094   0.546  -0.889   0.290  -1.501
 -0.006  -0.006   0.000   0.030   0.073  -0.005  -0.510   1.188  -4.243  -0.610  -0.462   0.309  -0.888   2.351   0.345   0.426
 -0.000   0.000  -0.006   0.004  -0.002   0.058   2.338  -0.491  -0.610  -1.298   0.687  -1.580   0.288   0.340   0.489  -0.396
 -0.009  -0.000   0.000  -0.040   0.076  -0.003   0.302   2.288  -0.462   0.687  -1.874  -0.166  -1.502   0.425  -0.401   0.728
  0.000   0.000  -0.011  -0.001   0.002   0.053   2.312   0.094   0.309  -1.580  -0.166  -1.237  -0.055  -0.201   1.048   0.099
  0.005  -0.010   0.000   0.083  -0.016  -0.002   0.092   0.546  -0.888   0.288  -1.502  -0.055   0.028   0.616  -0.185   1.053
  0.006   0.007  -0.000  -0.012  -0.041   0.003   0.306  -0.889   2.351   0.340   0.425  -0.201   0.616  -1.237  -0.212  -0.291
  0.000  -0.000   0.006  -0.003   0.001  -0.031  -1.580   0.290   0.345   0.489  -0.401   1.048  -0.185  -0.212  -0.028   0.253
  0.009   0.001  -0.000   0.052  -0.058   0.002  -0.162  -1.501   0.426  -0.396   0.728   0.099   1.053  -0.291   0.253  -0.101
 -0.004   0.002  -0.000  -0.010   0.006   0.000   0.002   0.094   0.019   0.002   0.077  -0.004  -0.054  -0.010  -0.006  -0.047
  0.001  -0.001   0.000  -0.001   0.001  -0.000   0.004   0.001  -0.001   0.007   0.002  -0.002  -0.022  -0.003  -0.003  -0.019


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.324   6.371   5.063  11.758
  2        0.225   6.205   4.919  11.349
  3        0.230   6.212   4.915  11.357
  4        0.222   6.200   4.917  11.338
  5        0.230   6.211   4.915  11.357
  6        0.222   6.200   4.917  11.339
  7        0.222   6.200   4.916  11.338
  8        0.218   6.195   4.918  11.331
  9        0.222   6.201   4.917  11.339
 10        0.223   6.201   4.917  11.341
 11        0.222   6.201   4.917  11.339
 12        0.223   6.201   4.917  11.341
 13        0.631   0.049   0.000   0.680
 14        0.634   0.048   0.000   0.682
 15        0.634   0.048   0.000   0.682
 16        0.634   0.048   0.000   0.682
 17        0.634   0.048   0.000   0.682
 18        0.631   0.049   0.000   0.680
 19        0.633   0.048   0.000   0.682
 20        0.633   0.048   0.000   0.682
 21        0.634   0.048   0.000   0.682
 22        0.634   0.048   0.000   0.682
 23        0.633   0.048   0.000   0.682
 24        0.633   0.048   0.000   0.682
 25        0.863   1.771   0.000   2.634
 26        0.867   1.781   0.000   2.648
 27        0.867   1.781   0.000   2.648
 28        0.867   1.779   0.000   2.645
 29        0.867   1.781   0.000   2.648
 30        0.866   1.775   0.000   2.640
 31        0.867   1.781   0.000   2.648
 32        0.863   1.771   0.000   2.634
 33        0.867   1.781   0.000   2.648
 34        0.867   1.779   0.000   2.645
 35        0.867   1.781   0.000   2.648
 36        0.866   1.775   0.000   2.640
 37        0.861   1.777   0.000   2.638
 38        0.861   1.786   0.000   2.647
 39        0.861   1.783   0.000   2.644
 40        0.861   1.783   0.000   2.644
 41        0.861   1.786   0.000   2.647
 42        0.861   1.777   0.000   2.638
 43        0.867   1.781   0.000   2.648
 44        0.868   1.780   0.000   2.648
 45        0.867   1.781   0.000   2.648
 46        0.867   1.781   0.000   2.648
 47        0.868   1.781   0.000   2.649
 48        0.867   1.780   0.000   2.648
 49        0.868   1.780   0.000   2.648
 50        0.867   1.781   0.000   2.648
 51        0.867   1.781   0.000   2.648
 52        0.867   1.781   0.000   2.648
 53        0.868   1.781   0.000   2.649
 54        0.867   1.780   0.000   2.648
 55        0.862   1.785   0.000   2.647
 56        0.862   1.788   0.000   2.650
 57        0.862   1.785   0.000   2.647
 58        0.862   1.785   0.000   2.647
 59        0.862   1.788   0.000   2.650
 60        0.862   1.785   0.000   2.647
 61        1.244   2.604   0.000   3.848
 62        1.251   2.609   0.000   3.860
 63        1.248   2.613   0.000   3.861
 64        1.250   2.605   0.000   3.855
 65        1.249   2.608   0.000   3.857
 66        1.250   2.603   0.000   3.854
 67        1.244   2.604   0.000   3.848
 68        1.251   2.609   0.000   3.860
 69        1.248   2.613   0.000   3.861
 70        1.250   2.605   0.000   3.855
 71        1.249   2.608   0.000   3.857
 72        1.250   2.603   0.000   3.854
 73        1.260   2.574   0.000   3.835
 74        1.261   2.564   0.000   3.825
 75        1.261   2.541   0.000   3.802
 76        1.260   2.565   0.000   3.825
 77        1.260   2.574   0.000   3.835
 78        1.261   2.564   0.000   3.825
 79        1.251   2.606   0.000   3.857
 80        1.252   2.601   0.000   3.853
 81        1.251   2.606   0.000   3.856
 82        1.251   2.607   0.000   3.858
 83        1.251   2.610   0.000   3.860
 84        1.251   2.607   0.000   3.858
 85        1.251   2.606   0.000   3.857
 86        1.252   2.601   0.000   3.853
 87        1.251   2.606   0.000   3.856
 88        1.251   2.607   0.000   3.858
 89        1.251   2.610   0.000   3.860
 90        1.251   2.607   0.000   3.858
 91        1.260   2.565   0.000   3.826
 92        1.260   2.564   0.000   3.824
 93        1.260   2.566   0.000   3.827
 94        1.261   2.566   0.000   3.826
 95        1.260   2.565   0.000   3.826
 96        1.260   2.564   0.000   3.824
 97        1.601   3.527   0.000   5.128
 98        1.597   3.543   0.000   5.140
 99        1.601   3.527   0.000   5.128
100        1.597   3.543   0.000   5.140
101        1.597   3.542   0.000   5.139
102        1.597   3.542   0.000   5.139
103        1.597   3.541   0.000   5.138
104        1.597   3.542   0.000   5.139
105        1.597   3.541   0.000   5.138
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        1.599   3.289   0.000   4.888
------------------------------------------------
tot      107.415 278.379  59.147 444.941
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008  -0.011  -2.146  -2.165
  2       -0.028  -0.038  -4.261  -4.326
  3        0.030   0.040   4.240   4.310
  4        0.029   0.037   4.270   4.335
  5        0.030   0.040   4.240   4.310
  6        0.029   0.037   4.270   4.335
  7        0.028   0.037   4.270   4.336
  8        0.028   0.036   4.281   4.345
  9       -0.028  -0.037  -4.265  -4.330
 10       -0.028  -0.037  -4.268  -4.333
 11       -0.028  -0.037  -4.265  -4.330
 12       -0.028  -0.037  -4.267  -4.333
 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        0.001   0.002   0.000   0.003
 26       -0.001  -0.003   0.000  -0.004
 27        0.001   0.004   0.000   0.005
 28        0.001   0.002   0.000   0.002
 29        0.001   0.002   0.000   0.003
 30        0.001   0.003   0.000   0.003
 31       -0.001  -0.003   0.000  -0.004
 32        0.001   0.002   0.000   0.003
 33        0.001   0.004   0.000   0.005
 34        0.001   0.002   0.000   0.002
 35        0.001   0.002   0.000   0.003
 36        0.001   0.003   0.000   0.003
 37       -0.000  -0.002   0.000  -0.002
 38        0.000   0.001   0.000   0.001
 39       -0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41        0.000   0.001   0.000   0.001
 42       -0.000  -0.002   0.000  -0.002
 43        0.001   0.002   0.000   0.003
 44        0.001   0.002   0.000   0.003
 45       -0.000  -0.001   0.000  -0.002
 46       -0.000  -0.001   0.000  -0.002
 47       -0.000  -0.002   0.000  -0.002
 48       -0.001  -0.003   0.000  -0.003
 49        0.001   0.002   0.000   0.003
 50        0.001   0.002   0.000   0.003
 51       -0.000  -0.001   0.000  -0.002
 52       -0.000  -0.001   0.000  -0.002
 53       -0.000  -0.002   0.000  -0.002
 54       -0.001  -0.003   0.000  -0.003
 55       -0.000  -0.000   0.000  -0.000
 56        0.000  -0.000   0.000  -0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.000   0.000  -0.000
 59        0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.003   0.012   0.000   0.015
 62       -0.004  -0.005   0.000  -0.009
 63        0.004   0.012   0.000   0.016
 64        0.004   0.007   0.000   0.011
 65        0.002   0.002   0.000   0.004
 66        0.003   0.003   0.000   0.007
 67        0.003   0.012   0.000   0.015
 68       -0.004  -0.005   0.000  -0.009
 69        0.004   0.012   0.000   0.016
 70        0.004   0.007   0.000   0.011
 71        0.002   0.002   0.000   0.004
 72        0.004   0.003   0.000   0.007
 73        0.009   0.003   0.000   0.013
 74        0.007  -0.005   0.000   0.002
 75        0.004   0.022   0.000   0.025
 76       -0.007  -0.002   0.000  -0.009
 77        0.009   0.003   0.000   0.013
 78        0.007  -0.005   0.000   0.002
 79        0.004   0.005   0.000   0.009
 80        0.004   0.009   0.000   0.013
 81       -0.004  -0.007   0.000  -0.011
 82       -0.004  -0.008   0.000  -0.011
 83       -0.003   0.001   0.000  -0.002
 84       -0.004  -0.006   0.000  -0.010
 85        0.004   0.005   0.000   0.009
 86        0.004   0.009   0.000   0.013
 87       -0.004  -0.007   0.000  -0.011
 88       -0.004  -0.007   0.000  -0.011
 89       -0.003   0.001   0.000  -0.002
 90       -0.004  -0.006   0.000  -0.010
 91       -0.007   0.003   0.000  -0.004
 92       -0.007   0.002   0.000  -0.005
 93        0.008   0.003   0.000   0.011
 94        0.007   0.001   0.000   0.008
 95       -0.007   0.003   0.000  -0.004
 96       -0.007   0.002   0.000  -0.005
 97        0.003   0.033   0.000   0.036
 98        0.000  -0.001   0.000  -0.001
 99        0.003   0.034   0.000   0.036
100        0.000  -0.001   0.000  -0.001
101        0.000   0.003   0.000   0.003
102       -0.000  -0.001   0.000  -0.001
103        0.000  -0.000   0.000  -0.000
104       -0.000   0.000   0.000   0.000
105        0.000  -0.000   0.000  -0.000
106       -0.000   0.000   0.000   0.000
107        0.000   0.003   0.000   0.003
108       -0.000  -0.001   0.000  -0.001
109       -0.006  -0.480   0.000  -0.486
------------------------------------------------
tot        0.056  -0.290   2.100   1.866
 
    FORLOC:  cpu time    0.0689: real time    0.0689
    FORNL :  cpu time   20.1441: real time   20.1523
    STRESS:  cpu time   23.4693: real time   23.4805
    FORCOR:  cpu time    0.4145: real time    0.4180
    OFIELD:  cpu time    0.0014: real time    0.0015

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

         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)  -10.07001

 E6    (eV) :    -6.6622
 E8    (eV) :    -3.4078
 % E8        : 33.84
    FORVDW:  cpu time    0.5646: real time    0.6481

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   575.55772   575.55772   575.55772
  Ewald   42904.39227 -9366.21831 -9294.90439    90.77489    58.38356   156.68885
  Hartree 52958.30381  5222.59090  5382.87976    88.75517   135.46511   153.30136
  E(xc)   -2633.46538 -2641.22230 -2641.70675    -0.02654    -0.41882    -0.04682
  Local  ************ -3782.50174 -4010.63942  -180.78922  -190.81233  -312.20521
  n-local   -99.89243   -84.42990   -85.60661     0.34074    -1.02945     0.59304
  augment   973.80173   974.41588   971.68981    -0.27317    -2.35567    -0.45982
  Kinetic  8997.25203  9102.82113  9103.20254     0.36143     0.28450     0.63380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.40541    -4.61465    -4.64140    -0.00755    -0.02298    -0.01304
  -------------------------------------------------------------------------------------
  Total      -5.26017    -3.60127    -4.16873    -0.86425    -0.50609    -1.50784
  in kB      -2.73920    -1.87534    -2.17084    -0.45005    -0.26355    -0.78520
  external pressure =       -2.26 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
 -----------------------------------------------------------------------------------------------
   0.332E+00 0.302E+03 -.174E+03   -.329E+00 -.308E+03 0.177E+03   -.606E-02 0.554E+01 -.320E+01
   0.834E-01 -.558E+03 0.322E+03   -.810E-01 0.556E+03 -.321E+03   -.129E-03 0.242E+01 -.140E+01
   -.560E+02 -.191E+02 0.723E+03   0.551E+02 0.198E+02 -.719E+03   0.856E+00 -.778E+00 -.363E+01
   0.463E+01 0.165E+02 -.646E+03   -.478E+01 -.164E+02 0.644E+03   0.155E+00 -.827E-01 0.292E+01
   0.561E+02 -.635E+03 -.345E+03   -.552E+02 0.633E+03 0.342E+03   -.868E+00 0.277E+01 0.249E+01
   -.466E+01 0.568E+03 0.309E+03   0.481E+01 -.565E+03 -.308E+03   -.148E+00 -.257E+01 -.138E+01
   0.151E-02 0.572E+03 -.330E+03   -.114E-02 -.569E+03 0.328E+03   -.232E-02 -.295E+01 0.170E+01
   -.309E-01 -.581E+03 0.336E+03   0.303E-01 0.579E+03 -.334E+03   0.241E-02 0.295E+01 -.170E+01
   0.295E+02 0.516E+01 0.670E+03   -.296E+02 -.514E+01 -.667E+03   0.441E-01 -.166E-01 -.331E+01
   -.127E+02 -.934E+01 -.645E+03   0.126E+02 0.913E+01 0.643E+03   0.106E+00 0.216E+00 0.294E+01
   -.297E+02 -.578E+03 -.340E+03   0.297E+02 0.575E+03 0.338E+03   -.425E-01 0.285E+01 0.167E+01
   0.126E+02 0.554E+03 0.331E+03   -.125E+02 -.552E+03 -.329E+03   -.105E+00 -.244E+01 -.165E+01
   -.512E+02 0.436E+02 -.518E+02   0.565E+02 -.450E+02 0.543E+02   -.529E+01 0.138E+01 -.246E+01
   0.522E+02 -.347E+02 0.612E+02   -.575E+02 0.360E+02 -.635E+02   0.530E+01 -.127E+01 0.231E+01
   0.538E+02 -.372E+02 -.592E+02   -.591E+02 0.386E+02 0.615E+02   0.529E+01 -.135E+01 -.230E+01
   -.538E+02 0.327E+02 0.619E+02   0.591E+02 -.340E+02 -.642E+02   -.530E+01 0.131E+01 0.232E+01
   -.522E+02 -.704E+02 -.538E+00   0.575E+02 0.730E+02 0.597E+00   -.530E+01 -.264E+01 -.554E-01
   0.512E+02 0.667E+02 -.119E+02   -.565E+02 -.695E+02 0.119E+02   0.529E+01 0.282E+01 0.437E-01
   -.546E+02 0.346E+02 -.593E+02   0.599E+02 -.359E+02 0.616E+02   -.533E+01 0.129E+01 -.228E+01
   0.556E+02 -.311E+02 0.594E+02   -.610E+02 0.324E+02 -.616E+02   0.536E+01 -.132E+01 0.216E+01
   0.527E+02 -.354E+02 -.604E+02   -.580E+02 0.367E+02 0.627E+02   0.532E+01 -.132E+01 -.229E+01
   -.527E+02 0.347E+02 0.608E+02   0.580E+02 -.360E+02 -.631E+02   -.532E+01 0.132E+01 0.229E+01
   -.556E+02 -.670E+02 -.278E+01   0.610E+02 0.696E+02 0.273E+01   -.536E+01 -.253E+01 0.602E-01
   0.546E+02 0.687E+02 -.343E+00   -.599E+02 -.713E+02 0.324E+00   0.533E+01 0.262E+01 0.201E-01
   -.238E+02 0.162E+03 0.331E+02   0.234E+02 -.166E+03 -.353E+02   0.397E+00 0.395E+01 0.218E+01
   0.438E+02 -.154E+03 -.287E+00   -.434E+02 0.157E+03 0.260E+01   -.358E+00 -.323E+01 -.230E+01
   -.489E+02 -.891E+02 0.143E+03   0.485E+02 0.927E+02 -.144E+03   0.365E+00 -.363E+01 0.168E+01
   0.505E+02 0.739E+02 -.131E+03   -.501E+02 -.776E+02 0.132E+03   -.372E+00 0.363E+01 -.168E+01
   -.413E+02 -.776E+02 -.137E+03   0.408E+02 0.773E+02 0.141E+03   0.412E+00 0.340E+00 -.404E+01
   0.401E+02 0.730E+02 0.119E+03   -.397E+02 -.727E+02 -.123E+03   -.307E+00 -.348E+00 0.405E+01
   -.438E+02 -.769E+02 0.134E+03   0.434E+02 0.765E+02 -.138E+03   0.359E+00 0.372E+00 0.395E+01
   0.238E+02 0.525E+02 -.157E+03   -.233E+02 -.525E+02 0.162E+03   -.397E+00 0.840E-01 -.451E+01
   0.490E+02 -.168E+03 0.613E+01   -.486E+02 0.171E+03 -.844E+01   -.367E+00 -.327E+01 0.230E+01
   -.505E+02 0.150E+03 0.144E+01   0.501E+02 -.154E+03 0.871E+00   0.373E+00 0.327E+01 -.230E+01
   0.412E+02 0.799E+02 0.136E+03   -.407E+02 -.836E+02 -.138E+03   -.412E+00 0.367E+01 0.173E+01
   -.401E+02 -.666E+02 -.123E+03   0.397E+02 0.703E+02 0.124E+03   0.308E+00 -.368E+01 -.173E+01
   -.100E+03 0.989E+02 -.107E+03   0.104E+03 -.999E+02 0.109E+03   -.358E+01 0.106E+01 -.164E+01
   0.111E+03 -.782E+02 0.141E+03   -.114E+03 0.790E+02 -.142E+03   0.306E+01 -.732E+00 0.143E+01
   0.116E+03 -.887E+02 -.134E+03   -.120E+03 0.895E+02 0.135E+03   0.308E+01 -.837E+00 -.144E+01
   -.116E+03 0.716E+02 0.144E+03   0.120E+03 -.724E+02 -.145E+03   -.308E+01 0.825E+00 0.144E+01
   -.111E+03 -.161E+03 -.243E+01   0.114E+03 0.162E+03 0.251E+01   -.306E+01 -.160E+01 -.789E-01
   0.100E+03 0.143E+03 -.320E+02   -.104E+03 -.145E+03 0.321E+02   0.358E+01 0.195E+01 -.966E-01
   -.570E+02 0.155E+03 0.317E+01   0.566E+02 -.158E+03 -.547E+01   0.341E+00 0.333E+01 0.228E+01
   0.602E+02 -.144E+03 0.398E+01   -.597E+02 0.148E+03 -.177E+01   -.445E+00 -.321E+01 -.219E+01
   -.483E+02 -.783E+02 0.134E+03   0.479E+02 0.819E+02 -.135E+03   0.363E+00 -.363E+01 0.170E+01
   0.488E+02 0.772E+02 -.134E+03   -.484E+02 -.809E+02 0.135E+03   -.358E+00 0.363E+01 -.170E+01
   -.657E+02 -.792E+02 -.147E+03   0.653E+02 0.787E+02 0.151E+03   0.351E+00 0.506E+00 -.412E+01
   0.554E+02 0.755E+02 0.134E+03   -.550E+02 -.752E+02 -.138E+03   -.371E+00 -.323E+00 0.395E+01
   -.602E+02 -.756E+02 0.123E+03   0.597E+02 0.753E+02 -.127E+03   0.445E+00 0.292E+00 0.387E+01
   0.569E+02 0.746E+02 -.135E+03   -.565E+02 -.743E+02 0.140E+03   -.341E+00 -.313E+00 -.402E+01
   0.482E+02 -.155E+03 0.948E+00   -.478E+02 0.158E+03 -.326E+01   -.364E+00 -.329E+01 0.229E+01
   -.488E+02 0.154E+03 -.203E+00   0.484E+02 -.158E+03 0.251E+01   0.357E+00 0.329E+01 -.230E+01
   0.657E+02 0.877E+02 0.142E+03   -.653E+02 -.915E+02 -.144E+03   -.352E+00 0.382E+01 0.162E+01
   -.555E+02 -.782E+02 -.132E+03   0.551E+02 0.818E+02 0.134E+03   0.371E+00 -.358E+01 -.170E+01
   -.123E+03 0.793E+02 -.136E+03   0.126E+03 -.802E+02 0.137E+03   -.316E+01 0.848E+00 -.143E+01
   0.129E+03 -.676E+02 0.140E+03   -.132E+03 0.684E+02 -.141E+03   0.317E+01 -.761E+00 0.139E+01
   0.115E+03 -.808E+02 -.138E+03   -.118E+03 0.816E+02 0.140E+03   0.316E+01 -.844E+00 -.145E+01
   -.115E+03 0.794E+02 0.139E+03   0.118E+03 -.802E+02 -.140E+03   -.316E+01 0.831E+00 0.146E+01
   -.129E+03 -.155E+03 -.115E+02   0.132E+03 0.157E+03 0.115E+02   -.317E+01 -.158E+01 -.361E-01
   0.123E+03 0.157E+03 -.889E+00   -.126E+03 -.159E+03 0.913E+00   0.316E+01 0.166E+01 -.215E-01
   -.409E+02 0.219E+03 0.186E+02   0.632E+02 -.220E+03 -.580E+01   -.224E+02 0.125E+01 -.129E+02
   0.943E+02 -.254E+03 0.756E+02   -.118E+03 0.256E+03 -.916E+02   0.240E+02 -.141E+01 0.160E+02
   -.908E+02 -.767E+02 0.275E+03   0.114E+03 0.639E+02 -.284E+03   -.229E+02 0.129E+02 0.940E+01
   0.102E+03 0.619E+02 -.257E+03   -.126E+03 -.488E+02 0.267E+03   0.239E+02 -.131E+02 -.947E+01
   -.871E+02 -.191E+03 -.187E+03   0.111E+03 0.205E+03 0.180E+03   -.237E+02 -.142E+02 0.649E+01
   0.918E+02 0.193E+03 0.171E+03   -.116E+03 -.207E+03 -.164E+03   0.238E+02 0.145E+02 -.679E+01
   0.407E+02 0.930E+02 -.199E+03   -.631E+02 -.105E+03 0.194E+03   0.224E+02 0.118E+02 0.535E+01
   -.943E+02 -.193E+03 0.183E+03   0.118E+03 0.207E+03 -.176E+03   -.240E+02 -.146E+02 -.680E+01
   0.911E+02 -.276E+03 -.703E+02   -.114E+03 0.278E+03 0.861E+02   0.229E+02 -.171E+01 -.158E+02
   -.102E+03 0.253E+03 0.748E+02   0.126E+03 -.255E+03 -.909E+02   -.239E+02 0.162E+01 0.161E+02
   0.869E+02 0.665E+02 0.259E+03   -.111E+03 -.538E+02 -.268E+03   0.237E+02 -.127E+02 0.902E+01
   -.918E+02 -.517E+02 -.252E+03   0.116E+03 0.386E+02 0.261E+03   -.238E+02 0.132E+02 -.920E+01
   0.299E+02 0.474E+01 0.627E+02   -.297E+02 0.215E+02 -.493E+02   -.190E+00 -.263E+02 -.134E+02
   -.631E+01 -.310E+02 -.181E+02   0.641E+01 0.560E+01 0.340E+01   -.102E+00 0.255E+02 0.147E+02
   0.905E-01 -.454E+02 0.267E+02   -.875E-01 0.187E+02 -.113E+02   -.337E-02 0.268E+02 -.155E+02
   -.214E-01 0.316E+02 -.185E+02   0.220E-01 -.648E+01 0.399E+01   -.188E-03 -.253E+02 0.146E+02
   -.299E+02 -.524E+02 -.354E+02   0.297E+02 0.540E+02 0.603E+01   0.192E+00 -.155E+01 0.295E+02
   0.624E+01 0.297E+00 0.358E+02   -.634E+01 -.266E+00 -.652E+01   0.997E-01 -.289E-01 -.294E+02
   -.111E+03 0.252E+03 -.739E+02   0.135E+03 -.253E+03 0.898E+02   -.241E+02 0.140E+01 -.159E+02
   0.117E+03 -.245E+03 0.744E+02   -.142E+03 0.246E+03 -.904E+02   0.247E+02 -.146E+01 0.160E+02
   -.988E+02 -.599E+02 0.257E+03   0.123E+03 0.468E+02 -.267E+03   -.241E+02 0.131E+02 0.929E+01
   0.989E+02 0.581E+02 -.259E+03   -.123E+03 -.450E+02 0.269E+03   0.239E+02 -.131E+02 -.937E+01
   -.127E+03 -.201E+03 -.188E+03   0.151E+03 0.215E+03 0.181E+03   -.247E+02 -.139E+02 0.621E+01
   0.107E+03 0.192E+03 0.184E+03   -.131E+03 -.206E+03 -.178E+03   0.241E+02 0.146E+02 -.664E+01
   0.111E+03 0.190E+03 -.181E+03   -.135E+03 -.204E+03 0.174E+03   0.241E+02 0.145E+02 0.675E+01
   -.117E+03 -.187E+03 0.175E+03   0.142E+03 0.201E+03 -.168E+03   -.247E+02 -.146E+02 -.673E+01
   0.987E+02 -.253E+03 -.769E+02   -.123E+03 0.254E+03 0.929E+02   0.241E+02 -.147E+01 -.160E+02
   -.988E+02 0.253E+03 0.793E+02   0.123E+03 -.255E+03 -.953E+02   -.239E+02 0.156E+01 0.160E+02
   0.127E+03 0.618E+02 0.268E+03   -.151E+03 -.495E+02 -.277E+03   0.247E+02 -.123E+02 0.893E+01
   -.108E+03 -.636E+02 -.258E+03   0.132E+03 0.506E+02 0.267E+03   -.241E+02 0.130E+02 -.928E+01
   -.124E+02 0.310E+02 0.171E+02   0.123E+02 -.576E+01 -.253E+01   0.825E-01 -.254E+02 -.146E+02
   0.107E+02 -.245E+02 -.193E+02   -.108E+02 -.671E+00 0.496E+01   0.156E+00 0.252E+02 0.144E+02
   -.166E-01 -.306E+02 0.176E+02   0.160E-01 0.545E+01 -.310E+01   0.643E-03 0.252E+02 -.146E+02
   0.531E-01 0.272E+02 -.156E+02   -.558E-01 -.197E+01 0.104E+01   0.369E-02 -.254E+02 0.146E+02
   0.123E+02 0.876E+00 -.355E+02   -.122E+02 -.878E+00 0.631E+01   -.849E-01 0.293E-02 0.293E+02
   -.107E+02 0.454E+01 0.308E+02   0.108E+02 -.469E+01 -.186E+01   -.151E+00 0.140E+00 -.291E+02
   0.704E+02 -.691E+02 -.484E+03   -.708E+02 0.691E+02 0.487E+03   0.355E+00 -.420E-01 -.305E+01
   0.508E+01 -.111E+02 0.424E+03   -.506E+01 0.111E+02 -.427E+03   -.218E-01 0.414E-02 0.255E+01
   -.708E+02 0.385E+03 0.301E+03   0.711E+02 -.388E+03 -.302E+03   -.365E+00 0.262E+01 0.156E+01
   -.504E+01 -.373E+03 -.203E+03   0.503E+01 0.375E+03 0.204E+03   0.231E-01 -.221E+01 -.128E+01
   0.190E+02 -.388E+03 0.225E+03   -.190E+02 0.390E+03 -.226E+03   0.435E-01 -.222E+01 0.135E+01
   0.670E+01 0.382E+03 -.213E+03   -.669E+01 -.384E+03 0.214E+03   -.128E-02 0.223E+01 -.126E+01
   -.688E+01 -.252E+01 -.443E+03   0.689E+01 0.251E+01 0.445E+03   -.161E-01 0.120E-01 -.258E+01
   -.439E+01 -.142E+02 0.439E+03   0.447E+01 0.142E+02 -.442E+03   -.620E-01 0.483E-01 0.259E+01
   0.690E+01 0.382E+03 0.224E+03   -.692E+01 -.384E+03 -.225E+03   0.175E-01 0.224E+01 0.128E+01
   0.435E+01 -.387E+03 -.207E+03   -.443E+01 0.390E+03 0.208E+03   0.622E-01 -.222E+01 -.134E+01
   -.189E+02 -.389E+03 0.224E+03   0.190E+02 0.391E+03 -.225E+03   -.399E-01 -.228E+01 0.125E+01
   -.668E+01 0.375E+03 -.224E+03   0.668E+01 -.377E+03 0.226E+03   0.278E-02 0.221E+01 -.130E+01
   0.334E+00 0.710E+03 -.410E+03   -.348E+00 -.732E+03 0.423E+03   0.130E-01 0.213E+02 -.124E+02
 -----------------------------------------------------------------------------------------------
   0.103E-01 -.302E+02 0.175E+02   -.119E-12 -.568E-12 -.568E-13   -.918E-02 0.302E+02 -.175E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.76196      2.51268      2.77643        -0.003482      0.005413      0.001617
     -0.00144      4.61455     10.01645         0.002275     -0.000672      0.001539
      5.53081      3.69489      0.94660        -0.017721     -0.016857     -0.011578
     -2.75107      3.65497     11.72056         0.005708      0.000137      0.004816
     -0.00756      4.68809      2.66680         0.013299      0.003454      0.023990
      2.74850      2.65942      9.99468        -0.001059     -0.009697     -0.000991
     11.04707      2.68194      2.67845        -0.001971      0.000231     -0.001455
      8.28436      4.65320      9.99360         0.001821      0.003269      0.000754
     13.82891      3.66120      0.97917        -0.001171      0.002317     -0.003003
      5.51667      3.65376     11.66435        -0.004376      0.001496     -0.003397
      8.26558      4.64382      2.67987        -0.000639      0.003614     -0.004132
     11.05203      2.70651     10.02411         0.003863      0.003500      0.006247
      2.32217     -0.57528      1.08664         0.006999      0.011058      0.009076
      0.47856      7.90952     11.63625        -0.007541     -0.002546     -0.003198
      0.50617      7.88973      1.08009         0.002739      0.005001      0.015636
      2.25494     -0.65046     11.64611        -0.003287     -0.011806     -0.012009
     -0.48152      4.85896      6.35310         0.007829      0.001440      0.003625
      3.20107      2.43149      6.29408        -0.006963     -0.002072     -0.013763
     10.54602     -0.59267      1.03856         0.005544     -0.003103      0.002207
     11.58118     -6.68949     11.72031        -0.004657     -0.000970     -0.008162
      8.78167      7.92785      1.04258        -0.006110      0.005645      0.002097
     10.55054     -0.59903     11.63380         0.005350      0.000831     -0.005792
      7.75033      4.80818      6.27373         0.004875      0.006470      0.004691
     11.54788      2.46435      6.33468        -0.005519     -0.003571      0.001150
      0.72064      0.89758      0.89620        -0.009673     -0.002397     -0.011353
      2.12030      6.47482     11.79735         0.004868      0.008607      0.008369
      3.38705      6.08617      0.30448        -0.005734      0.005218     -0.000884
     -0.62954      1.14830     12.42103         0.007065     -0.016008      0.008146
     -2.11344      4.00126      5.17462        -0.004587     -0.004658      0.018871
      4.84796      3.28877      7.46264        -0.002323     -0.003599     -0.021573
     -2.12320      4.00201      7.51500        -0.004141     -0.003238     -0.011098
      4.80257      3.33361      5.11448         0.010726      0.009153      0.008358
      2.13656      6.43847      0.91503         0.003364      0.004737     -0.004802
      0.62768      0.79865     11.81495        -0.007485     -0.014494      0.009411
      7.63601      1.18032      0.28766         0.004354     -0.019088     -0.006267
     -4.85037      6.16288     12.44073         0.002996      0.017513      0.013685
      1.36461     -0.31650      0.64252         0.007310     -0.000024      0.005629
      1.44626      7.66683     12.06884        -0.004732      0.000059     -0.002029
      1.47110      7.63717      0.64726         0.000243     -0.002328      0.008645
      1.28983     -0.40265     12.08131         0.000261     -0.009556     -0.002633
     -1.44917      4.36291      6.34696         0.004961      0.001695      0.000394
      4.15850      2.94577      6.29251        -0.007596     -0.004659     -0.001987
      8.90228      0.84084      0.88215        -0.005515     -0.011765     -0.011859
     10.45301      6.50548     11.85021         0.005913      0.010603      0.015132
     11.67890      6.13856      0.28434        -0.004897      0.015877     -0.004695
      7.65338      1.18989     12.39244         0.005341     -0.011883      0.002779
      6.08265      3.99500      5.12164        -0.008267     -0.002012      0.010986
     13.18249      3.31641      7.51183         0.006217      0.004223     -0.012207
      6.11583      3.97160      7.46139        -0.006234     -0.007256     -0.018508
     13.19159      3.31664      5.17133         0.004715      0.004827      0.016940
     10.41608      6.48382      0.88233         0.003373      0.012801     -0.012379
      8.91590      0.84438     11.79400        -0.005852     -0.008677      0.008331
     16.01174      1.22211      0.32009         0.008340     -0.009307     -0.004101
      3.38601      6.13483     12.39254        -0.005333      0.011315      0.000656
      9.57620     -0.35080      0.61081         0.004471     -0.004132      0.001033
     12.55809     -6.93902     12.12694        -0.001431      0.000087     -0.005113
      9.74878      7.67956      0.61279        -0.004102      0.004783      0.000901
      9.58340     -0.35108     12.06376         0.004303      0.001513     -0.005094
      6.77352      4.33106      6.28619         0.002053      0.004220      0.003438
     12.51765      2.95583      6.33901        -0.004125     -0.002444      0.002765
      1.07778      1.99152      1.66543        -0.000574     -0.001874     -0.010024
      1.78331      5.42978     10.96965        -0.004477      0.005346      0.003453
      3.72138      4.84253      0.79323         0.001705      0.003737     -0.001165
     -0.97042      2.38984     11.93225        -0.000993     -0.012737      0.008035
     -1.76734      4.19375      3.85714         0.004095     -0.001806      0.012504
      4.52083      3.08756      8.78635        -0.005031     -0.004803     -0.016671
      4.44545      3.21484      3.78250         0.000999      0.007508      0.007377
     -1.78615      4.19620      8.83390         0.003481     -0.001644     -0.007301
      1.80217      5.39323      1.74732        -0.001740      0.001489     -0.001932
      0.96849      1.84338     10.98494         0.001071     -0.014724      0.005551
      7.29014      2.41767      0.77949        -0.003601     -0.013347     -0.004889
     -4.52339      4.91590     11.95307         0.005398      0.011522      0.013291
      0.08955      2.87347      1.56733         0.002067      0.008832     -0.000567
      2.75942      4.53064     11.06878        -0.000592     -0.004504     -0.004722
      2.76175      4.47305      1.64259        -0.000398     -0.003900      0.002545
     -0.00097      2.74995     11.09324         0.000362     -0.004441      0.002528
      5.43353      3.74115      3.06784        -0.002496      0.005101     -0.008223
     -2.76211      3.66053      9.56300        -0.000655      0.001443      0.005824
      9.24224      1.88739      1.70756         0.004838     -0.009090     -0.010632
     10.09641      5.46088     11.02751        -0.000848      0.003953      0.018584
     12.02145      4.90007      0.77574         0.004817      0.013266     -0.001916
      7.31165      2.42885     11.90101        -0.003541     -0.006680      0.002606
      6.42803      4.21587      3.81010         0.002744      0.001469      0.006417
     12.83636      3.12431      8.82970        -0.002474      0.003471     -0.007891
     12.85178      3.12492      3.85227        -0.004204      0.004690      0.012429
      6.47226      4.16174      8.77740         0.000613     -0.014946     -0.010272
     10.07344      5.43904      1.70916        -0.004567      0.007893     -0.008979
      9.25732      1.88922     10.96633         0.002557     -0.005686      0.005815
     15.66630      2.46819      0.78503        -0.001594     -0.005723     -0.005872
      3.73225      4.89756     11.89978         0.003716      0.010065      0.000833
      8.26564      2.78533      1.60981         0.001056      0.001192     -0.000050
     11.06634      4.55585     11.12619         0.004792     -0.006613      0.012964
     11.04742      4.53720      1.60753         0.000075     -0.001688     -0.000108
      8.28439      2.79171     11.06825         0.000984      0.006089     -0.004561
     13.82855      3.65842      3.12358         0.000639      0.000872     -0.002175
      5.50229      3.62371      9.51173        -0.003942     -0.014541     -0.000695
      1.44992      3.60311      4.32459        -0.013467      0.014118      0.013485
      1.36810      3.65732      8.25160        -0.004852     -0.009675     -0.011181
      4.07454      1.71442      1.06114         0.012441     -0.002764     -0.019954
     -1.37105      5.66389     11.72801         0.005019      0.005178      0.013664
     15.18343      5.68836      0.95411        -0.009983      0.025268     -0.002158
     -4.14372      1.65519     11.73157         0.002311     -0.009887      0.008681
      9.65098      3.66713      4.42034        -0.001687     -0.004213      0.010352
      9.67812      3.70561      8.26139         0.014773      0.019770     -0.007975
     12.44283      1.66612      0.95381         0.001630     -0.011534     -0.000935
      6.89051      5.67975     11.68022        -0.014254      0.016742     -0.013195
      6.91065      5.67890      0.93746         0.011197      0.014654     -0.022099
      4.14121      1.64976     11.72131        -0.001575     -0.012108      0.004631
      2.76121      1.07253      3.60997        -0.000491      0.002968     -0.003272
 -----------------------------------------------------------------------------------
    total drift:                                0.001107      0.001930      0.003804


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -825.19393714 eV

  energy  without entropy=     -825.19393714  energy(sigma->0) =     -825.19393714
 


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


    POTLOK:  cpu time    0.4169: real time    0.4171


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


 stress matrix after NEB project (eV)
     -5.26017     -0.86425     -1.50784
     -0.86425     -3.60127     -0.50609
     -1.50784     -0.50609     -4.16873
  FORCES: max atom, RMS     0.028783    0.013730
  FORCE total and by dimension    0.143348    0.025268
  Stress total and by dimension    8.035558    5.260170
 writing wavefunctions
     LOOP+:  cpu time  149.9437: real time  150.6490
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.324   6.371   5.063  11.758
  2        0.225   6.205   4.919  11.349
  3        0.230   6.212   4.915  11.357
  4        0.222   6.200   4.917  11.338
  5        0.230   6.211   4.915  11.357
  6        0.222   6.200   4.917  11.339
  7        0.222   6.200   4.916  11.338
  8        0.218   6.195   4.918  11.331
  9        0.222   6.201   4.917  11.339
 10        0.223   6.201   4.917  11.341
 11        0.222   6.201   4.917  11.339
 12        0.223   6.201   4.917  11.341
 13        0.631   0.049   0.000   0.680
 14        0.634   0.048   0.000   0.682
 15        0.634   0.048   0.000   0.682
 16        0.634   0.048   0.000   0.682
 17        0.634   0.048   0.000   0.682
 18        0.631   0.049   0.000   0.680
 19        0.633   0.048   0.000   0.682
 20        0.633   0.048   0.000   0.682
 21        0.634   0.048   0.000   0.682
 22        0.634   0.048   0.000   0.682
 23        0.633   0.048   0.000   0.682
 24        0.633   0.048   0.000   0.682
 25        0.863   1.771   0.000   2.634
 26        0.867   1.781   0.000   2.648
 27        0.867   1.781   0.000   2.648
 28        0.867   1.779   0.000   2.645
 29        0.867   1.781   0.000   2.648
 30        0.866   1.775   0.000   2.640
 31        0.867   1.781   0.000   2.648
 32        0.863   1.771   0.000   2.634
 33        0.867   1.781   0.000   2.648
 34        0.867   1.779   0.000   2.645
 35        0.867   1.781   0.000   2.648
 36        0.866   1.775   0.000   2.640
 37        0.861   1.777   0.000   2.638
 38        0.861   1.786   0.000   2.647
 39        0.861   1.783   0.000   2.644
 40        0.861   1.783   0.000   2.644
 41        0.861   1.786   0.000   2.647
 42        0.861   1.777   0.000   2.638
 43        0.867   1.781   0.000   2.648
 44        0.868   1.780   0.000   2.648
 45        0.867   1.781   0.000   2.648
 46        0.867   1.781   0.000   2.648
 47        0.868   1.781   0.000   2.649
 48        0.867   1.780   0.000   2.648
 49        0.868   1.780   0.000   2.648
 50        0.867   1.781   0.000   2.648
 51        0.867   1.781   0.000   2.648
 52        0.867   1.781   0.000   2.648
 53        0.868   1.781   0.000   2.649
 54        0.867   1.780   0.000   2.648
 55        0.862   1.785   0.000   2.647
 56        0.862   1.788   0.000   2.650
 57        0.862   1.785   0.000   2.647
 58        0.862   1.785   0.000   2.647
 59        0.862   1.788   0.000   2.650
 60        0.862   1.785   0.000   2.647
 61        1.244   2.604   0.000   3.848
 62        1.251   2.609   0.000   3.860
 63        1.248   2.613   0.000   3.861
 64        1.250   2.605   0.000   3.855
 65        1.249   2.608   0.000   3.857
 66        1.250   2.603   0.000   3.854
 67        1.244   2.604   0.000   3.848
 68        1.251   2.609   0.000   3.860
 69        1.248   2.613   0.000   3.861
 70        1.250   2.605   0.000   3.855
 71        1.249   2.608   0.000   3.857
 72        1.250   2.603   0.000   3.854
 73        1.260   2.574   0.000   3.835
 74        1.261   2.564   0.000   3.825
 75        1.261   2.541   0.000   3.802
 76        1.260   2.565   0.000   3.825
 77        1.260   2.574   0.000   3.835
 78        1.261   2.564   0.000   3.825
 79        1.251   2.606   0.000   3.857
 80        1.252   2.601   0.000   3.853
 81        1.251   2.606   0.000   3.856
 82        1.251   2.607   0.000   3.858
 83        1.251   2.610   0.000   3.860
 84        1.251   2.607   0.000   3.858
 85        1.251   2.606   0.000   3.857
 86        1.252   2.601   0.000   3.853
 87        1.251   2.606   0.000   3.856
 88        1.251   2.607   0.000   3.858
 89        1.251   2.610   0.000   3.860
 90        1.251   2.607   0.000   3.858
 91        1.260   2.565   0.000   3.826
 92        1.260   2.564   0.000   3.824
 93        1.260   2.566   0.000   3.827
 94        1.261   2.566   0.000   3.826
 95        1.260   2.565   0.000   3.826
 96        1.260   2.564   0.000   3.824
 97        1.601   3.527   0.000   5.128
 98        1.597   3.543   0.000   5.140
 99        1.601   3.527   0.000   5.128
100        1.597   3.543   0.000   5.140
101        1.597   3.542   0.000   5.139
102        1.597   3.542   0.000   5.139
103        1.597   3.541   0.000   5.138
104        1.597   3.542   0.000   5.139
105        1.597   3.541   0.000   5.138
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        1.599   3.289   0.000   4.888
------------------------------------------------
tot      107.415 278.379  59.147 444.941
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008  -0.011  -2.146  -2.165
  2       -0.028  -0.038  -4.261  -4.326
  3        0.030   0.040   4.240   4.310
  4        0.029   0.037   4.270   4.335
  5        0.030   0.040   4.240   4.310
  6        0.029   0.037   4.270   4.335
  7        0.028   0.037   4.270   4.336
  8        0.028   0.036   4.281   4.345
  9       -0.028  -0.037  -4.265  -4.330
 10       -0.028  -0.037  -4.268  -4.333
 11       -0.028  -0.037  -4.265  -4.330
 12       -0.028  -0.037  -4.267  -4.333
 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        0.001   0.002   0.000   0.003
 26       -0.001  -0.003   0.000  -0.004
 27        0.001   0.004   0.000   0.005
 28        0.001   0.002   0.000   0.002
 29        0.001   0.002   0.000   0.003
 30        0.001   0.003   0.000   0.003
 31       -0.001  -0.003   0.000  -0.004
 32        0.001   0.002   0.000   0.003
 33        0.001   0.004   0.000   0.005
 34        0.001   0.002   0.000   0.002
 35        0.001   0.002   0.000   0.003
 36        0.001   0.003   0.000   0.003
 37       -0.000  -0.002   0.000  -0.002
 38        0.000   0.001   0.000   0.001
 39       -0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41        0.000   0.001   0.000   0.001
 42       -0.000  -0.002   0.000  -0.002
 43        0.001   0.002   0.000   0.003
 44        0.001   0.002   0.000   0.003
 45       -0.000  -0.001   0.000  -0.002
 46       -0.000  -0.001   0.000  -0.002
 47       -0.000  -0.002   0.000  -0.002
 48       -0.001  -0.003   0.000  -0.003
 49        0.001   0.002   0.000   0.003
 50        0.001   0.002   0.000   0.003
 51       -0.000  -0.001   0.000  -0.002
 52       -0.000  -0.001   0.000  -0.002
 53       -0.000  -0.002   0.000  -0.002
 54       -0.001  -0.003   0.000  -0.003
 55       -0.000  -0.000   0.000  -0.000
 56        0.000  -0.000   0.000  -0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.000   0.000  -0.000
 59        0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.003   0.012   0.000   0.015
 62       -0.004  -0.005   0.000  -0.009
 63        0.004   0.012   0.000   0.016
 64        0.004   0.007   0.000   0.011
 65        0.002   0.002   0.000   0.004
 66        0.003   0.003   0.000   0.007
 67        0.003   0.012   0.000   0.015
 68       -0.004  -0.005   0.000  -0.009
 69        0.004   0.012   0.000   0.016
 70        0.004   0.007   0.000   0.011
 71        0.002   0.002   0.000   0.004
 72        0.004   0.003   0.000   0.007
 73        0.009   0.003   0.000   0.013
 74        0.007  -0.005   0.000   0.002
 75        0.004   0.022   0.000   0.025
 76       -0.007  -0.002   0.000  -0.009
 77        0.009   0.003   0.000   0.013
 78        0.007  -0.005   0.000   0.002
 79        0.004   0.005   0.000   0.009
 80        0.004   0.009   0.000   0.013
 81       -0.004  -0.007   0.000  -0.011
 82       -0.004  -0.008   0.000  -0.011
 83       -0.003   0.001   0.000  -0.002
 84       -0.004  -0.006   0.000  -0.010
 85        0.004   0.005   0.000   0.009
 86        0.004   0.009   0.000   0.013
 87       -0.004  -0.007   0.000  -0.011
 88       -0.004  -0.007   0.000  -0.011
 89       -0.003   0.001   0.000  -0.002
 90       -0.004  -0.006   0.000  -0.010
 91       -0.007   0.003   0.000  -0.004
 92       -0.007   0.002   0.000  -0.005
 93        0.008   0.003   0.000   0.011
 94        0.007   0.001   0.000   0.008
 95       -0.007   0.003   0.000  -0.004
 96       -0.007   0.002   0.000  -0.005
 97        0.003   0.033   0.000   0.036
 98        0.000  -0.001   0.000  -0.001
 99        0.003   0.034   0.000   0.036
100        0.000  -0.001   0.000  -0.001
101        0.000   0.003   0.000   0.003
102       -0.000  -0.001   0.000  -0.001
103        0.000  -0.000   0.000  -0.000
104       -0.000   0.000   0.000   0.000
105        0.000  -0.000   0.000  -0.000
106       -0.000   0.000   0.000   0.000
107        0.000   0.003   0.000   0.003
108       -0.000  -0.001   0.000  -0.001
109       -0.006  -0.480   0.000  -0.486
------------------------------------------------
tot        0.056  -0.290   2.100   1.866
 

 total amount of memory used by VASP on root node   227861. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      43576. 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):      243.969
                            User time (sec):      241.121
                          System time (sec):        2.847
                         Elapsed time (sec):      247.406
  
                   Maximum memory used (kb):      430444.
                   Average memory used (kb):           0.
  
                          Minor page faults:       100786
                          Major page faults:           10
                 Voluntary context switches:        13884
