 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.05  22:06:03
 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 S 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 S 06Sep2000                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.942    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   RDEPT  =    1.744    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2405.8406   2.0000                                         
     2  0  0.50      -211.7007   2.0000                                         
     2  1  1.50      -156.4958   6.0000                                         
     3  0  0.50       -17.2562   2.0000                                         
     3  1  0.50        -7.0085   4.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.2561641     23  1.900                                             
     0    -15.8743224     23  1.900                                             
     1     -7.0085400     23  1.900                                             
     1     -2.7779785     23  1.900                                             
     2     -6.8029130     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 S 06Sep2000                   :
 energy of atom  4       EATOM= -276.8230
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mn  H  C  S  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  S  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.406  0.313  0.657-  93 2.11 101 2.11  90 2.21  98 2.21  78 2.56  82 2.56   7 3.07   8 3.07

   2  0.750  0.341  0.659-  99 2.10  95 2.15  96 2.19  92 2.23  79 2.55  81 2.58   9 3.02   8 3.06

   3  0.091  0.342  0.682-  91 2.10  97 2.15  94 2.19 100 2.23  83 2.56  80 2.59   9 3.03   7 3.04

   4  0.589  0.678  0.339- 113 2.11 105 2.11 102 2.19 110 2.20  88 2.56  84 2.56  10 3.03  11 3.03

   5  0.252  0.658  0.340- 107 2.10 111 2.11 104 2.19 108 2.30  85 2.47  87 2.49  11 3.02
   6  0.906  0.657  0.320- 103 2.12 109 2.13 112 2.22 106 2.26  89 2.46  86 2.47  10 3.00
   7  0.249  0.391  0.604- 100 2.09  90 2.10  82 2.35  80 2.36   3 3.04   1 3.07
   8  0.643  0.392  0.787-  92 2.10  98 2.10  78 2.35  81 2.36   2 3.06   1 3.07
   9  0.857  0.215  0.607-  96 2.11  94 2.11  83 2.36  79 2.36   2 3.02   3 3.03
  10  0.748  0.604  0.393- 112 2.09 102 2.10  88 2.35  86 2.36   6 3.00   4 3.03
  11  0.356  0.604  0.212- 104 2.10 110 2.10  84 2.35  87 2.36   5 3.02   4 3.03
  12  0.152  0.803  0.395- 114 1.62 108 2.03 106 2.14  85 2.39  89 2.40
  13  0.354  0.545  0.968-  31 1.09
  14  0.388  0.024  0.582-  35 1.09
  15  0.812  0.428  0.454-  39 1.09
  16  0.116  0.428  0.974-  43 1.09
  17  0.690  0.544  0.576-  47 1.09
  18  0.136  0.023  0.444-  51 1.09
  19  0.644  0.453  0.029-  55 1.09
  20  0.614  0.968  0.424-  59 1.09
  21  0.195  0.584  0.550-  63 1.09
  22  0.887  0.581  0.032-  67 1.09
  23  0.308  0.451  0.423-  71 1.09
  24  0.854  0.970  0.547-  75 1.09
  25  0.266  0.005  0.366-  77 1.10
  26  0.221  0.032  0.271-  77 1.10
  27  0.345  0.029  0.307-  77 1.10
  28  0.330  0.126  0.387-  77 1.10
  29  0.421  0.459  0.903-  31 1.40  32 1.41  30 1.49
  30  0.336  0.423  0.806-  91 1.26  90 1.30  29 1.49
  31  0.418  0.524  0.983-  13 1.09  56 1.40  29 1.40
  32  0.504  0.431  0.918-  55 1.40  29 1.41  78 1.77
  33  0.519  0.091  0.560-  35 1.41  36 1.41  34 1.49
  34  0.530  0.189  0.620-  93 1.26  92 1.30  33 1.49
  35  0.437  0.011  0.547-  14 1.09  60 1.40  33 1.41
  36  0.585  0.078  0.516-  59 1.40  33 1.41  79 1.78
  37  0.965  0.449  0.541-  39 1.40  40 1.42  38 1.49
  38  0.914  0.386  0.575-  95 1.26  94 1.31  37 1.49
  39  0.897  0.464  0.476-  15 1.09  37 1.40  64 1.40
  40  0.075  0.492  0.568-  63 1.40  37 1.42  80 1.77
  41  0.983  0.448  0.907-  43 1.40  44 1.42  42 1.49
  42  0.972  0.386  0.810-  97 1.26  96 1.30  41 1.49
  43  0.066  0.463  0.988-  16 1.09  41 1.40  68 1.40
  44  0.916  0.491  0.922-  67 1.40  41 1.42  81 1.77
  45  0.536  0.458  0.555-  47 1.40  48 1.41  46 1.49
  46  0.586  0.422  0.617-  99 1.26  98 1.30  45 1.49
  47  0.606  0.524  0.541-  17 1.09  72 1.40  45 1.40
  48  0.427  0.430  0.512-  71 1.40  45 1.41  82 1.77
  49  0.073  0.091  0.533-  51 1.41  52 1.41  50 1.49
  50  0.160  0.189  0.571- 101 1.26 100 1.31  49 1.49
  51  0.074  0.011  0.466-  18 1.09  76 1.40  49 1.41
  52  0.993  0.078  0.563-  75 1.40  49 1.41  83 1.78
  53  0.576  0.538  0.094-  55 1.40  56 1.41  54 1.49
  54  0.661  0.574  0.191- 103 1.26 102 1.31  53 1.49
  55  0.580  0.473  0.014-  19 1.09  32 1.40  53 1.40
  56  0.494  0.565  0.079-  31 1.40  53 1.41  84 1.77
  57  0.483  0.902  0.446-  59 1.40  60 1.41  58 1.48
  58  0.471  0.805  0.383- 105 1.26 104 1.30  57 1.48
  59  0.566  0.982  0.460-  20 1.09  36 1.40  57 1.40
  60  0.417  0.915  0.491-  35 1.40  57 1.41  85 1.78
  61  0.042  0.565  0.464-  63 1.41  64 1.41  62 1.51
  62  0.093  0.625  0.426- 107 1.26 106 1.31  61 1.51
  63  0.111  0.550  0.529-  21 1.09  40 1.40  61 1.41
  64  0.932  0.520  0.435-  39 1.40  61 1.41  86 1.77
  65  0.021  0.563  0.099-  67 1.40  68 1.41  66 1.50
  66  0.030  0.624  0.197- 109 1.25 108 1.31  65 1.50
  67  0.937  0.547  0.019-  22 1.09  44 1.40  65 1.40
  68  0.086  0.519  0.084-  43 1.40  65 1.41  87 1.77
  69  0.461  0.537  0.444-  71 1.40  72 1.41  70 1.48
  70  0.411  0.573  0.382- 111 1.26 110 1.30  69 1.48
  71  0.392  0.472  0.458-  23 1.09  48 1.40  69 1.40
  72  0.571  0.565  0.486-  47 1.40  69 1.41  88 1.77
  73  0.919  0.902  0.459-  75 1.40  76 1.41  74 1.49
  74  0.834  0.806  0.425- 113 1.26 112 1.30  73 1.49
  75  0.916  0.983  0.524-  24 1.09  52 1.40  73 1.40
  76  0.998  0.915  0.427-  51 1.40  73 1.41  89 1.78
  77  0.290  0.048  0.333-  25 1.10  28 1.10  26 1.10  27 1.10
  78  0.505  0.336  0.825-  32 1.77   8 2.35   1 2.56
  79  0.679  0.172  0.514-  36 1.78   9 2.36   2 2.55
  80  0.171  0.489  0.660-  40 1.77   7 2.36   3 2.59
  81  0.819  0.489  0.828-  44 1.77   8 2.36   2 2.58
  82  0.331  0.335  0.510-  48 1.77   7 2.35   1 2.56
  83  0.993  0.173  0.659-  52 1.78   9 2.36   3 2.56
  84  0.492  0.660  0.173-  56 1.77  11 2.35   4 2.56
  85  0.320  0.817  0.486-  60 1.78  12 2.39   5 2.47
  86  0.834  0.514  0.339-  64 1.77  10 2.36   6 2.47
  87  0.179  0.515  0.176-  68 1.77  11 2.36   5 2.49
  88  0.666  0.660  0.488-  72 1.77  10 2.35   4 2.56
  89  0.992  0.815  0.332-  76 1.78  12 2.40   6 2.46
  90  0.361  0.420  0.737-  30 1.30   7 2.10   1 2.21
  91  0.243  0.401  0.796-  30 1.26   3 2.10
  92  0.624  0.260  0.685-  34 1.30   8 2.10   2 2.23
  93  0.447  0.199  0.607-  34 1.26   1 2.11
  94  0.942  0.319  0.577-  38 1.31   9 2.11   3 2.19
  95  0.844  0.397  0.597-  38 1.26   2 2.15
  96  0.877  0.318  0.740-  42 1.30   9 2.11   2 2.19
  97  0.054  0.398  0.799-  42 1.26   3 2.15
  98  0.558  0.419  0.683-  46 1.30   8 2.10   1 2.21
  99  0.657  0.400  0.604-  46 1.26   2 2.10
 100  0.136  0.259  0.574-  50 1.31   7 2.09   3 2.23
 101  0.252  0.198  0.594-  50 1.26   1 2.11
 102  0.636  0.574  0.260-  54 1.31  10 2.10   4 2.19
 103  0.754  0.597  0.202-  54 1.26   6 2.12
 104  0.376  0.737  0.314-  58 1.30  11 2.10   5 2.19
 105  0.553  0.794  0.396-  58 1.26   4 2.11
 106  0.070  0.695  0.423-  62 1.31  12 2.14   6 2.26
 107  0.158  0.606  0.400-  62 1.26   5 2.10
 108  0.124  0.694  0.267-  66 1.31  12 2.03   5 2.30
 109  0.947  0.606  0.206-  66 1.25   6 2.13
 110  0.438  0.574  0.315-  70 1.30  11 2.10   4 2.20
 111  0.342  0.597  0.396-  70 1.26   5 2.11
 112  0.860  0.738  0.427-  74 1.30  10 2.09   6 2.22
 113  0.740  0.794  0.399-  74 1.26   4 2.11
 114  0.214  0.919  0.438-  12 1.62
 

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
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.016799  0.021033  0.036434      2.000000
 -0.016799  0.010515  0.018216      2.000000
  0.016799 -0.010515  0.018215      2.000000
 -0.016799 -0.021033 -0.000004      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    360
   number of dos      NEDOS =    301   number of ions     NIONS =    114
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  17503
   dimension x,y,z NGX =   112 NGY =  126 NGZ =  126
   dimension x,y,z NGXF=   224 NGYF=  252 NGZF=  252
   support grid    NGXF=   224 NGYF=  252 NGZF=  252
   ions per type =              12  16  49  12  25
 NGX,Y,Z   is equivalent  to a cutoff of  12.51, 12.61, 12.61 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.02, 25.23, 25.23 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   111 NGY =  124 NGZ =  124
 SYSTEM =  unknown system                          
 POSCAR =  Mn  H  C  S  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.  27.67 30.88 30.88*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.506E-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 32.07 16.00
  Ionic Valenz
   ZVAL   =  13.00  1.00  4.00  6.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     590.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.69E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.40       191.63
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.928191  1.754027 11.721953  0.861539
  Thomas-Fermi vector in A             =   2.054342
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           65
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     3237.16
      direct lattice vectors                 reciprocal lattice vectors
    14.882100000  0.000000000  0.000000000     0.067194818  0.021034399  0.036437684
    -4.961281311 15.848914822  0.000000000     0.000000000  0.063095803  0.036438451
    -4.961281311 -7.926100548 13.724614062     0.000000000  0.000000000  0.072861794

  length of vectors
    14.882100000 16.607300000 16.607300000     0.079279848  0.072861794  0.072861794


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3237.16
      direct lattice vectors                 reciprocal lattice vectors
    14.882100000  0.000000000  0.000000000     0.067194818  0.021034399  0.036437684
    -4.961281311 15.848914822  0.000000000     0.000000000  0.063095803  0.036438451
    -4.961281311 -7.926100548 13.724614062     0.000000000  0.000000000  0.072861794

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01679870  0.02103255  0.03643448       0.250
  -0.01679870  0.01051535  0.01821564       0.250
   0.01679870 -0.01051535  0.01821526       0.250
  -0.01679870 -0.02103255 -0.00000359       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.40622950  0.31256286  0.65651099
   0.75035675  0.34094837  0.65874785
   0.09101912  0.34164781  0.68157691
   0.58900552  0.67845300  0.33949151
   0.25181568  0.65813564  0.33995856
   0.90564114  0.65701291  0.32002138
   0.24863196  0.39105318  0.60395505
   0.64293099  0.39166331  0.78728480
   0.85738467  0.21507930  0.60682216
   0.74753814  0.60405114  0.39302745
   0.35592091  0.60448190  0.21181944
   0.15206216  0.80256673  0.39485263
   0.35385452  0.54468667  0.96845638
   0.38763275  0.02448146  0.58222256
   0.81247825  0.42827832  0.45363753
   0.11553422  0.42767013  0.97412940
   0.68994030  0.54425942  0.57601984
   0.13623069  0.02296709  0.44358552
   0.64411538  0.45285047  0.02870245
   0.61436769  0.96845345  0.42444909
   0.19505034  0.58424095  0.54989524
   0.88653318  0.58139387  0.03204753
   0.30751149  0.45126491  0.42347420
   0.85429250  0.96999153  0.54694653
   0.26598339  0.00507643  0.36633598
   0.22067726  0.03209794  0.27122511
   0.34509381  0.02908396  0.30729097
   0.33031488  0.12568487  0.38737191
   0.42147470  0.45874073  0.90329826
   0.33581422  0.42279186  0.80574579
   0.41755627  0.52422873  0.98282837
   0.50363312  0.43125964  0.91832892
   0.51894219  0.09142122  0.56019062
   0.52976793  0.18913007  0.61998538
   0.43703194  0.01112200  0.54732104
   0.58529634  0.07778943  0.51628264
   0.96549732  0.44884591  0.54061775
   0.91436766  0.38588775  0.57532984
   0.89700667  0.46379694  0.47559807
   0.07523908  0.49203971  0.56801014
   0.98296691  0.44783450  0.90726340
   0.97169658  0.38569303  0.80960819
   0.06620242  0.46283557  0.98750974
   0.91587714  0.49051186  0.92237421
   0.53642384  0.45779376  0.55491906
   0.58643903  0.42205264  0.61654484
   0.60572514  0.52357949  0.54113580
   0.42671364  0.42998062  0.51232333
   0.07270619  0.09131510  0.53310643
   0.15976398  0.18883360  0.57051732
   0.07397402  0.01061155  0.46590017
   0.99273902  0.07841331  0.56347960
   0.57581708  0.53796857  0.09392614
   0.66136666  0.57357638  0.19132778
   0.58004825  0.47287266  0.01442809
   0.49360996  0.56534498  0.07892462
   0.48308265  0.90199872  0.44646428
   0.47081739  0.80512331  0.38281004
   0.56576327  0.98203589  0.46040712
   0.41710078  0.91518790  0.49077664
   0.04208167  0.56507767  0.46387097
   0.09260364  0.62529019  0.42570377
   0.11068503  0.54955365  0.52885640
   0.93226748  0.51968428  0.43523191
   0.02075456  0.56298523  0.09928148
   0.03046577  0.62379554  0.19705181
   0.93674148  0.54726178  0.01872111
   0.08633812  0.51869059  0.08361401
   0.46096875  0.53706849  0.44383397
   0.41127064  0.57304696  0.38238379
   0.39167642  0.47157081  0.45790431
   0.57061300  0.56476444  0.48634300
   0.91884685  0.90242273  0.45885880
   0.83375220  0.80550921  0.42515950
   0.91640205  0.98289013  0.52438924
   0.99787660  0.91496453  0.42744663
   0.29047684  0.04797701  0.33300026
   0.50474763  0.33605580  0.82512703
   0.67878627  0.17202682  0.51402684
   0.17050377  0.48930721  0.66019707
   0.81895441  0.48870787  0.82760360
   0.33076438  0.33456040  0.51040852
   0.99341344  0.17347288  0.65906771
   0.49240339  0.66000418  0.17273564
   0.32049744  0.81721008  0.48607924
   0.83407958  0.51402731  0.33854795
   0.17929414  0.51470733  0.17591533
   0.66645321  0.65964335  0.48754886
   0.99201117  0.81527946  0.33232920
   0.36120947  0.41980579  0.73652563
   0.24310275  0.40088732  0.79571272
   0.62440583  0.25956004  0.68541964
   0.44688502  0.19885688  0.60676315
   0.94157592  0.31855374  0.57714774
   0.84350736  0.39739943  0.59727727
   0.87725318  0.31838563  0.74022992
   0.05421957  0.39803833  0.79935217
   0.55846592  0.41946565  0.68307932
   0.65712782  0.40007845  0.60444468
   0.13566611  0.25909850  0.57439721
   0.25241159  0.19848493  0.59426079
   0.63550999  0.57445974  0.26003500
   0.75427958  0.59711741  0.20198746
   0.37628530  0.73744921  0.31400810
   0.55267712  0.79383860  0.39558927
   0.06981945  0.69485538  0.42308366
   0.15840032  0.60624742  0.39992600
   0.12412465  0.69429488  0.26734085
   0.94720236  0.60604534  0.20595260
   0.43789686  0.57403946  0.31458881
   0.34225380  0.59700552  0.39575320
   0.86022196  0.73793483  0.42703423
   0.74045922  0.79430535  0.39947863
   0.21401994  0.91907423  0.43780029
 
 position of ions in cartesian coordinates  (Angst):
   1.23770000 -0.24979000  9.01036000
   6.20711000  0.18236000  9.04106000
  -3.72195000  0.01250000  9.35438000
   3.71533000  8.06190000  4.65939000
  -1.20428000  7.73619000  4.66580000
   8.63050000  7.87642000  4.39217000
  -1.23635000  1.41076000  8.28905000
   3.71907000 -0.03266000 10.80518000
   8.68200000 -1.40096000  8.32840000
   6.17815000  6.45838000  5.39415000
   1.24695000  7.90148000  2.90714000
  -3.67773000  9.59017000  5.41920000
  -2.24103000  0.95661000 13.29169000
   2.75876000 -4.22675000  7.99078000
   7.71595000  3.19217000  6.22600000
  -5.23533000 -0.94294000 13.36955000
   4.70974000  4.06033000  7.90565000
  -0.28730000 -3.15190000  6.08804000
   7.19667000  6.94969000  0.39393000
   2.23250000 11.98471000  5.82540000
  -2.72401000  4.90106000  7.54710000
  10.15002000  8.96045000  0.43984000
   0.23659000  3.79556000  5.81202000
   5.18771000 11.03816000  7.50663000
   2.11571000 -2.82316000  5.02782000
   1.77927000 -1.64104000  3.72246000
   3.46687000 -1.97467000  4.21745000
   2.37036000 -1.07838000  5.31653000
  -0.48503000  0.11091000 12.39742000
  -1.09750000  0.31437000 11.05855000
  -1.26282000  0.51846000 13.48894000
   0.79943000 -0.44377000 12.60371000
   4.49012000 -2.99120000  7.68840000
   3.86981000 -1.91656000  8.50906000
   3.73336000 -4.16185000  7.51177000
   5.76308000 -2.85923000  7.08578000
   9.45962000  2.82873000  7.41977000
   8.83884000  1.55578000  7.89618000
   8.68874000  3.58104000  6.52740000
  -4.13949000  3.29619000  7.79572000
   7.90559000 -0.09337000 12.45184000
   8.53066000 -0.30422000 11.11156000
  -6.21034000 -0.49166000 13.55319000
   6.62045000  0.46325000 12.65923000
   2.95876000  2.85719000  7.61605000
   3.57467000  1.80228000  8.46184000
   3.73211000  4.00907000  7.42688000
   1.67536000  2.75400000  7.03144000
  -2.01591000 -2.77821000  7.31668000
  -1.38973000 -1.52917000  7.83013000
  -1.26322000 -3.52459000  6.39430000
  11.58943000 -3.22343000  7.73354000
   5.43436000  7.78175000  1.28910000
   6.04762000  7.57408000  2.62590000
   6.21470000  7.38016000  0.19802000
   4.14955000  8.33454000  1.08321000
   0.49918000 10.75698000  6.12755000
   1.11308000  9.72614000  5.25392000
   1.26338000 11.91497000  6.31891000
  -0.76805000 10.61479000  6.73572000
  -4.47864000  5.27918000  6.36645000
  -3.83614000  6.53600000  5.84262000
  -3.70307000  4.51806000  7.25835000
   9.13649000  4.78674000  5.97339000
  -2.97682000  8.13579000  1.36260000
  -3.61906000  8.32463000  2.70446000
  11.13268000  8.52512000  0.25694000
  -1.70331000  7.55795000  1.14757000
   1.99365000  4.99408000  6.09145000
   1.38041000  6.05136000  5.24807000
   1.21758000  3.84449000  6.28456000
   3.27708000  5.09610000  6.67487000
   6.92067000 10.66546000  6.29766000
   6.30229000  9.39659000  5.83515000
   6.15995000 11.42138000  7.19704000
   8.19042000 11.11321000  5.86654000
   2.43277000 -1.87901000  4.57030000
   1.75075000 -1.21392000 11.32455000
   6.69806000 -1.34779000  7.05482000
  -3.16556000  2.52220000  9.06095000
   5.65717000  1.18582000 11.35854000
   0.73034000  1.25687000  7.00516000
  10.65361000 -2.47448000  9.04545000
   3.19654000  9.09123000  2.37073000
  -1.69631000  9.09918000  6.67125000
   8.18299000  5.46341000  4.64644000
  -0.75810000  6.76323000  2.41437000
   4.22668000  6.59027000  6.69142000
   9.06960000 10.28722000  4.56109000
  -0.36133000  0.81569000 10.10853000
  -2.31879000  0.04673000 10.92085000
   4.60416000 -1.31896000  9.40712000
   2.65368000 -1.65760000  8.32759000
   9.56880000  0.47420000  7.92113000
   7.61829000  1.56427000  8.19740000
   7.80328000 -0.82107000 10.15937000
  -5.13369000 -0.02727000 10.97080000
   2.84111000  1.23392000  9.37500000
   4.79572000  1.54992000  8.29577000
  -2.11621000 -0.44630000  7.88338000
  -0.17662000 -1.56440000  8.15600000
   5.31756000  7.04350000  3.56888000
   7.26068000  7.86269000  2.77220000
   0.38334000  9.19891000  4.30964000
   2.32391000  9.44600000  5.42931000
  -4.50735000  7.65930000  5.80666000
  -2.63458000  6.43851000  5.48883000
  -2.92371000  8.88485000  3.66915000
  10.06781000  7.97276000  2.82662000
   2.10809000  6.60444000  4.31761000
   0.16810000  6.32511000  5.43156000
   7.02217000  8.31075000  5.86088000
   5.09689000  9.42257000  5.48269000
  -3.54677000 11.09628000  6.00864000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:   87175
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:   87191
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:   87190
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:   87190

 maximum and minimum number of plane-waves per node :      8787     8683

 maximum number of plane-waves:     87191
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   31   IZMAX=   30
   IXMIN=  -27   IYMIN=  -31   IZMIN=  -31

 NGX is ok and might be reduce to 110
 NGY is ok and might be reduce to 126
 NGZ is ok and might be reduce to 124

 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   240724. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41065. kBytes
   fftplans  :      11711. kBytes
   grid      :      35235. kBytes
   one-center:        373. kBytes
   wavefun   :     122340. kBytes
 
     INWAV:  cpu time   16.3785: real time   16.4571
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 61   NGZ = 61
  (NGX  =224   NGY  =252   NGZ  =252)
  gives a total of 204655 points

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


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


 Maximum index for augmentation-charges          726 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.120
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0061: real time    0.0061


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


    POTLOK:  cpu time    0.6047: real time    0.6071
    SETDIJ:  cpu time    0.0445: real time    0.0445
    TRIAL :  cpu time   23.0321: real time   23.1633
    CORREC:  cpu time    7.7134: real time    7.7527
    CHARGE:  cpu time    1.8527: real time    1.8639
    --------------------------------------------
      LOOP:  cpu time   33.2994: real time   33.4835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8370446E+03  (-0.8026566E-06)
 number of electron     589.9999987 magnetization       1.9999995
 augmentation part       99.2524898 magnetization       1.8438580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.93065731
  Ewald energy   TEWEN  =     31764.05335532
  -Hartree energ DENC   =    -72206.17506390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2405.37892382
  PAW double counting   =     63200.82143439   -63896.65964295
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -8502.41570444
  atomic energy  EATOM  =     45844.02142659
  ---------------------------------------------------
  free energy    TOTEN  =      -837.04461388 eV

  energy without entropy =     -837.04461386  energy(sigma->0) =     -837.04461387


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




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


    POTLOK:  cpu time    0.5361: real time    0.5386
    SETDIJ:  cpu time    0.0261: real time    0.0262
    TRIAL :  cpu time   22.9312: real time   22.9958
    CORREC:  cpu time    7.9964: real time    8.0274
    CHARGE:  cpu time    1.8747: real time    1.8815
    --------------------------------------------
      LOOP:  cpu time   33.3656: real time   33.4707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8047500E-06  (-0.4924539E-06)
 number of electron     589.9999987 magnetization       1.9999995
 augmentation part       99.2525202 magnetization       1.8438515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.93065731
  Ewald energy   TEWEN  =     31764.05335532
  -Hartree energ DENC   =    -72206.17411038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2405.37897580
  PAW double counting   =     63200.80507737   -63896.64299922
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -8502.41699746
  atomic energy  EATOM  =     45844.02142659
  ---------------------------------------------------
  free energy    TOTEN  =      -837.04461469 eV

  energy without entropy =     -837.04461467  energy(sigma->0) =     -837.04461468


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


  average scaling for gradient   1.0207


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.9698  0.7215
  (the norm of the test charge is              1.0000)
       1 -75.9244       2 -75.9821       3 -75.9810       4 -75.9638       5 -76.0633
       6 -75.9885       7 -76.3677       8 -76.3663       9 -76.4205      10 -76.4329
      11 -76.4508      12 -77.5719      13 -39.6076      14 -39.3586      15 -39.6507
      16 -39.6627      17 -39.6096      18 -39.2685      19 -39.6155      20 -39.5757
      21 -39.6175      22 -39.6490      23 -39.6204      24 -39.5720      25 -37.9652
      26 -38.0975      27 -38.1116      28 -38.0564      29 -56.8652      30 -59.4545
      31 -56.5147      32 -57.1943      33 -56.7888      34 -59.3939      35 -56.4198
      36 -57.1872      37 -56.9135      38 -59.4891      39 -56.5496      40 -57.2398
      41 -56.9247      42 -59.4892      43 -56.5658      44 -57.2484      45 -56.8639
      46 -59.4587      47 -56.5123      48 -57.1954      49 -56.7884      50 -59.3968
      51 -56.3645      52 -57.1713      53 -56.8801      54 -59.4833      55 -56.5148
      56 -57.2050      57 -56.8507      58 -59.4899      59 -56.4588      60 -57.0952
      61 -56.9855      62 -59.5743      63 -56.5608      64 -57.2631      65 -57.0054
      66 -59.6533      67 -56.5818      68 -57.2807      69 -56.8820      70 -59.5014
      71 -56.5199      72 -57.2013      73 -56.8200      74 -59.4493      75 -56.4526
      76 -57.0851      77 -54.4435      78 -93.1439      79 -93.1758      80 -93.1446
      81 -93.1517      82 -93.1500      83 -93.1653      84 -93.1945      85 -93.2974
      86 -93.3123      87 -93.3042      88 -93.1869      89 -93.1803      90 -78.4058
      91 -78.0713      92 -78.3485      93 -78.0043      94 -78.4459      95 -78.0576
      96 -78.4436      97 -78.0609      98 -78.4108      99 -78.0775     100 -78.3559
     101 -78.0073     102 -78.4756     103 -78.0866     104 -78.4945     105 -78.1121
     106 -78.5379     107 -78.1700     108 -78.7633     109 -78.2257     110 -78.4854
     111 -78.1155     112 -78.4295     113 -78.0772     114 -77.4013
 
 
 
 E-fermi :  -1.6107     XC(G=0):  -4.6629     alpha+bet : -3.7544


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6394      1.00000
      2     -51.6174      1.00000
      3     -51.5784      1.00000
      4     -51.5730      1.00000
      5     -51.5718      1.00000
      6     -51.5690      1.00000
      7     -51.5571      1.00000
      8     -51.5552      1.00000
      9     -51.5540      1.00000
     10     -51.5464      1.00000
     11     -51.5354      1.00000
     12     -51.5272      1.00000
     13     -51.5257      1.00000
     14     -51.5179      1.00000
     15     -51.5048      1.00000
     16     -51.5036      1.00000
     17     -51.5026      1.00000
     18     -51.4623      1.00000
     19     -50.0594      1.00000
     20     -49.2435      1.00000
     21     -48.8580      1.00000
     22     -47.4746      1.00000
     23     -47.4582      1.00000
     24     -47.4415      1.00000
     25     -47.4146      1.00000
     26     -47.4001      1.00000
     27     -47.3873      1.00000
     28     -47.3870      1.00000
     29     -47.3849      1.00000
     30     -47.3736      1.00000
     31     -47.3706      1.00000
     32     -47.3535      1.00000
     33     -47.3204      1.00000
     34     -47.3187      1.00000
     35     -47.3007      1.00000
     36     -47.2984      1.00000
     37     -24.9142      1.00000
     38     -24.8286      1.00000
     39     -24.7856      1.00000
     40     -24.7671      1.00000
     41     -24.7409      1.00000
     42     -24.7399      1.00000
     43     -24.7219      1.00000
     44     -24.7181      1.00000
     45     -24.6847      1.00000
     46     -24.6583      1.00000
     47     -24.6139      1.00000
     48     -24.6031      1.00000
     49     -22.6252      1.00000
     50     -22.5078      1.00000
     51     -22.4778      1.00000
     52     -22.4476      1.00000
     53     -22.4426      1.00000
     54     -22.4399      1.00000
     55     -22.4118      1.00000
     56     -22.4085      1.00000
     57     -22.3808      1.00000
     58     -22.3731      1.00000
     59     -22.3366      1.00000
     60     -22.3088      1.00000
     61     -19.5395      1.00000
     62     -19.3348      1.00000
     63     -19.3100      1.00000
     64     -19.3065      1.00000
     65     -19.3021      1.00000
     66     -19.2109      1.00000
     67     -19.1777      1.00000
     68     -17.4288      1.00000
     69     -17.4103      1.00000
     70     -17.3883      1.00000
     71     -17.3777      1.00000
     72     -17.3244      1.00000
     73     -17.3045      1.00000
     74     -16.7304      1.00000
     75     -16.7028      1.00000
     76     -16.6952      1.00000
     77     -16.6896      1.00000
     78     -16.5957      1.00000
     79     -16.5701      1.00000
     80     -15.5930      1.00000
     81     -15.5747      1.00000
     82     -15.5390      1.00000
     83     -15.5028      1.00000
     84     -15.4974      1.00000
     85     -15.4530      1.00000
     86     -14.1107      1.00000
     87     -14.0924      1.00000
     88     -14.0483      1.00000
     89     -14.0202      1.00000
     90     -13.9832      1.00000
     91     -13.9559      1.00000
     92     -13.8606      1.00000
     93     -13.8441      1.00000
     94     -13.8264      1.00000
     95     -13.8026      1.00000
     96     -13.7773      1.00000
     97     -13.7668      1.00000
     98     -13.4268      1.00000
     99     -12.3812      1.00000
    100     -12.3633      1.00000
    101     -12.3305      1.00000
    102     -12.3291      1.00000
    103     -12.2578      1.00000
    104     -12.2153      1.00000
    105     -12.0617      1.00000
    106     -11.9988      1.00000
    107     -11.9453      1.00000
    108     -11.8717      1.00000
    109     -11.8442      1.00000
    110     -11.7748      1.00000
    111     -11.1334      1.00000
    112     -11.0876      1.00000
    113     -11.0634      1.00000
    114     -10.8740      1.00000
    115     -10.8524      1.00000
    116     -10.8238      1.00000
    117     -10.2940      1.00000
    118     -10.2506      1.00000
    119     -10.1717      1.00000
    120     -10.1250      1.00000
    121     -10.0883      1.00000
    122     -10.0735      1.00000
    123     -10.0277      1.00000
    124      -9.9424      1.00000
    125      -9.9164      1.00000
    126      -9.8878      1.00000
    127      -9.8741      1.00000
    128      -9.8702      1.00000
    129      -9.8157      1.00000
    130      -9.7903      1.00000
    131      -9.7662      1.00000
    132      -9.7508      1.00000
    133      -9.7286      1.00000
    134      -9.6327      1.00000
    135      -9.6227      1.00000
    136      -9.6054      1.00000
    137      -9.5741      1.00000
    138      -9.5370      1.00000
    139      -9.5119      1.00000
    140      -9.4853      1.00000
    141      -9.3291      1.00000
    142      -9.3124      1.00000
    143      -9.2733      1.00000
    144      -9.1820      1.00000
    145      -9.1422      1.00000
    146      -9.1073      1.00000
    147      -8.7741      1.00000
    148      -8.7195      1.00000
    149      -8.6942      1.00000
    150      -8.5513      1.00000
    151      -8.4895      1.00000
    152      -8.4696      1.00000
    153      -8.2942      1.00000
    154      -8.2423      1.00000
    155      -8.2143      1.00000
    156      -8.1618      1.00000
    157      -8.1158      1.00000
    158      -8.0864      1.00000
    159      -8.0558      1.00000
    160      -8.0458      1.00000
    161      -7.9732      1.00000
    162      -7.9591      1.00000
    163      -7.9398      1.00000
    164      -7.8626      1.00000
    165      -7.7227      1.00000
    166      -7.6966      1.00000
    167      -7.5660      1.00000
    168      -7.4949      1.00000
    169      -7.3970      1.00000
    170      -7.3663      1.00000
    171      -7.3563      1.00000
    172      -7.2677      1.00000
    173      -7.2579      1.00000
    174      -7.1698      1.00000
    175      -7.1637      1.00000
    176      -7.1446      1.00000
    177      -7.0417      1.00000
    178      -7.0256      1.00000
    179      -7.0127      1.00000
    180      -6.9926      1.00000
    181      -6.9708      1.00000
    182      -6.9504      1.00000
    183      -6.4390      1.00000
    184      -6.4282      1.00000
    185      -6.3920      1.00000
    186      -6.3087      1.00000
    187      -6.2619      1.00000
    188      -6.2277      1.00000
    189      -6.1967      1.00000
    190      -6.1441      1.00000
    191      -6.0461      1.00000
    192      -6.0156      1.00000
    193      -5.9917      1.00000
    194      -5.9719      1.00000
    195      -5.9468      1.00000
    196      -5.9395      1.00000
    197      -5.9109      1.00000
    198      -5.9030      1.00000
    199      -5.8832      1.00000
    200      -5.8616      1.00000
    201      -5.8420      1.00000
    202      -5.8193      1.00000
    203      -5.8034      1.00000
    204      -5.7607      1.00000
    205      -5.7434      1.00000
    206      -5.7125      1.00000
    207      -5.6468      1.00000
    208      -5.6300      1.00000
    209      -5.6209      1.00000
    210      -5.5838      1.00000
    211      -5.5433      1.00000
    212      -5.5268      1.00000
    213      -5.4964      1.00000
    214      -5.4585      1.00000
    215      -5.3943      1.00000
    216      -5.3715      1.00000
    217      -5.3624      1.00000
    218      -5.3383      1.00000
    219      -5.3243      1.00000
    220      -5.2753      1.00000
    221      -5.2535      1.00000
    222      -5.1753      1.00000
    223      -5.1419      1.00000
    224      -5.1230      1.00000
    225      -5.0609      1.00000
    226      -5.0401      1.00000
    227      -4.9901      1.00000
    228      -4.9631      1.00000
    229      -4.9144      1.00000
    230      -4.9092      1.00000
    231      -4.8831      1.00000
    232      -4.8489      1.00000
    233      -4.8286      1.00000
    234      -4.8004      1.00000
    235      -4.7788      1.00000
    236      -4.7640      1.00000
    237      -4.7479      1.00000
    238      -4.7155      1.00000
    239      -4.6848      1.00000
    240      -4.6494      1.00000
    241      -4.6276      1.00000
    242      -4.5562      1.00000
    243      -4.5212      1.00000
    244      -4.4879      1.00000
    245      -4.4365      1.00000
    246      -4.3612      1.00000
    247      -4.3516      1.00000
    248      -4.3017      1.00000
    249      -4.1433      1.00000
    250      -4.1037      1.00000
    251      -4.0907      1.00000
    252      -4.0497      1.00000
    253      -4.0368      1.00000
    254      -4.0183      1.00000
    255      -3.9990      1.00000
    256      -3.9440      1.00000
    257      -3.9074      1.00000
    258      -3.8846      1.00000
    259      -3.8454      1.00000
    260      -3.7524      1.00000
    261      -3.7251      1.00000
    262      -3.6837      1.00000
    263      -3.6276      1.00000
    264      -3.5805      1.00000
    265      -3.5546      1.00000
    266      -3.5423      1.00000
    267      -3.5060      1.00000
    268      -3.4871      1.00000
    269      -3.4410      1.00000
    270      -3.4072      1.00000
    271      -3.3915      1.00000
    272      -3.3296      1.00000
    273      -3.2952      1.00000
    274      -3.2489      1.00000
    275      -3.2156      1.00000
    276      -3.1953      1.00000
    277      -3.1593      1.00000
    278      -3.0885      1.00000
    279      -2.9029      1.00000
    280      -2.8577      1.00000
    281      -2.8287      1.00000
    282      -2.6520      1.00000
    283      -2.6405      1.00000
    284      -2.5551      1.00000
    285      -2.2202      1.00000
    286      -2.1885      1.00000
    287      -2.1693      1.00000
    288      -2.1343      1.00000
    289      -2.0648      1.00000
    290      -2.0506      1.00000
    291      -1.9453      1.00000
    292      -1.8972      1.00000
    293      -1.8758      1.00000
    294      -1.8170      1.00000
    295      -1.7987      1.00000
    296      -1.6472      1.00000
    297      -1.1295      0.00000
    298      -0.8816      0.00000
    299      -0.4074      0.00000
    300      -0.3863      0.00000
    301      -0.3776      0.00000
    302      -0.3343      0.00000
    303      -0.3047      0.00000
    304      -0.2894      0.00000
    305      -0.2670      0.00000
    306      -0.2022      0.00000
    307      -0.1869      0.00000
    308      -0.1708      0.00000
    309      -0.1344      0.00000
    310      -0.1202      0.00000
    311      -0.1001      0.00000
    312      -0.0582      0.00000
    313      -0.0482      0.00000
    314      -0.0304      0.00000
    315      -0.0183      0.00000
    316       0.0671      0.00000
    317       0.0759      0.00000
    318       0.1387      0.00000
    319       0.1843      0.00000
    320       0.2645      0.00000
    321       0.2961      0.00000
    322       0.4077      0.00000
    323       0.4346      0.00000
    324       0.4478      0.00000
    325       0.4818      0.00000
    326       0.5279      0.00000
    327       0.5528      0.00000
    328       0.5635      0.00000
    329       0.5926      0.00000
    330       0.6299      0.00000
    331       0.6504      0.00000
    332       0.7493      0.00000
    333       1.0586      0.00000
    334       1.0821      0.00000
    335       1.1301      0.00000
    336       1.1379      0.00000
    337       1.2101      0.00000
    338       1.2799      0.00000
    339       1.3018      0.00000
    340       1.3517      0.00000
    341       1.3955      0.00000
    342       1.4220      0.00000
    343       1.4393      0.00000
    344       1.4648      0.00000
    345       2.2174      0.00000
    346       2.2882      0.00000
    347       2.3129      0.00000
    348       2.3499      0.00000
    349       2.3770      0.00000
    350       2.4024      0.00000
    351       2.5095      0.00000
    352       2.5512      0.00000
    353       2.5718      0.00000
    354       2.6169      0.00000
    355       2.6616      0.00000
    356       2.6751      0.00000
    357       2.7304      0.00000
    358       2.7465      0.00000
    359       2.7685      0.00000
    360       2.8473      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6394      1.00000
      2     -51.6174      1.00000
      3     -51.5784      1.00000
      4     -51.5730      1.00000
      5     -51.5718      1.00000
      6     -51.5690      1.00000
      7     -51.5571      1.00000
      8     -51.5552      1.00000
      9     -51.5540      1.00000
     10     -51.5464      1.00000
     11     -51.5354      1.00000
     12     -51.5272      1.00000
     13     -51.5257      1.00000
     14     -51.5179      1.00000
     15     -51.5048      1.00000
     16     -51.5036      1.00000
     17     -51.5026      1.00000
     18     -51.4623      1.00000
     19     -50.0594      1.00000
     20     -49.2435      1.00000
     21     -48.8580      1.00000
     22     -47.4746      1.00000
     23     -47.4582      1.00000
     24     -47.4415      1.00000
     25     -47.4146      1.00000
     26     -47.4001      1.00000
     27     -47.3873      1.00000
     28     -47.3870      1.00000
     29     -47.3849      1.00000
     30     -47.3736      1.00000
     31     -47.3706      1.00000
     32     -47.3535      1.00000
     33     -47.3204      1.00000
     34     -47.3187      1.00000
     35     -47.3007      1.00000
     36     -47.2984      1.00000
     37     -24.9142      1.00000
     38     -24.8286      1.00000
     39     -24.7856      1.00000
     40     -24.7671      1.00000
     41     -24.7410      1.00000
     42     -24.7399      1.00000
     43     -24.7219      1.00000
     44     -24.7181      1.00000
     45     -24.6847      1.00000
     46     -24.6583      1.00000
     47     -24.6139      1.00000
     48     -24.6031      1.00000
     49     -22.6252      1.00000
     50     -22.5078      1.00000
     51     -22.4778      1.00000
     52     -22.4476      1.00000
     53     -22.4426      1.00000
     54     -22.4399      1.00000
     55     -22.4118      1.00000
     56     -22.4085      1.00000
     57     -22.3808      1.00000
     58     -22.3731      1.00000
     59     -22.3366      1.00000
     60     -22.3088      1.00000
     61     -19.5395      1.00000
     62     -19.3349      1.00000
     63     -19.3104      1.00000
     64     -19.3061      1.00000
     65     -19.3019      1.00000
     66     -19.2109      1.00000
     67     -19.1777      1.00000
     68     -17.4300      1.00000
     69     -17.4125      1.00000
     70     -17.3854      1.00000
     71     -17.3782      1.00000
     72     -17.3240      1.00000
     73     -17.3040      1.00000
     74     -16.7321      1.00000
     75     -16.7023      1.00000
     76     -16.6933      1.00000
     77     -16.6892      1.00000
     78     -16.5954      1.00000
     79     -16.5695      1.00000
     80     -15.6097      1.00000
     81     -15.5692      1.00000
     82     -15.5270      1.00000
     83     -15.5110      1.00000
     84     -15.4944      1.00000
     85     -15.4539      1.00000
     86     -14.1013      1.00000
     87     -14.0544      1.00000
     88     -14.0292      1.00000
     89     -13.9995      1.00000
     90     -13.9955      1.00000
     91     -13.9522      1.00000
     92     -13.9121      1.00000
     93     -13.8625      1.00000
     94     -13.8325      1.00000
     95     -13.8023      1.00000
     96     -13.7845      1.00000
     97     -13.7702      1.00000
     98     -13.4268      1.00000
     99     -12.3799      1.00000
    100     -12.3605      1.00000
    101     -12.3337      1.00000
    102     -12.3262      1.00000
    103     -12.2536      1.00000
    104     -12.2162      1.00000
    105     -12.0519      1.00000
    106     -11.9870      1.00000
    107     -11.9326      1.00000
    108     -11.8810      1.00000
    109     -11.8408      1.00000
    110     -11.7780      1.00000
    111     -11.2095      1.00000
    112     -11.0755      1.00000
    113     -11.0156      1.00000
    114     -10.8887      1.00000
    115     -10.8396      1.00000
    116     -10.8267      1.00000
    117     -10.3134      1.00000
    118     -10.2838      1.00000
    119     -10.1798      1.00000
    120     -10.1066      1.00000
    121     -10.0651      1.00000
    122     -10.0173      1.00000
    123      -9.9775      1.00000
    124      -9.9500      1.00000
    125      -9.9355      1.00000
    126      -9.9137      1.00000
    127      -9.8882      1.00000
    128      -9.8513      1.00000
    129      -9.8299      1.00000
    130      -9.7959      1.00000
    131      -9.7545      1.00000
    132      -9.7184      1.00000
    133      -9.7110      1.00000
    134      -9.6689      1.00000
    135      -9.6427      1.00000
    136      -9.6177      1.00000
    137      -9.5868      1.00000
    138      -9.5449      1.00000
    139      -9.5371      1.00000
    140      -9.4911      1.00000
    141      -9.3404      1.00000
    142      -9.3161      1.00000
    143      -9.2784      1.00000
    144      -9.1733      1.00000
    145      -9.1492      1.00000
    146      -9.1037      1.00000
    147      -8.7612      1.00000
    148      -8.7041      1.00000
    149      -8.6654      1.00000
    150      -8.5345      1.00000
    151      -8.4743      1.00000
    152      -8.4170      1.00000
    153      -8.2918      1.00000
    154      -8.2474      1.00000
    155      -8.2305      1.00000
    156      -8.1714      1.00000
    157      -8.1400      1.00000
    158      -8.0974      1.00000
    159      -8.0833      1.00000
    160      -8.0387      1.00000
    161      -7.9910      1.00000
    162      -7.9729      1.00000
    163      -7.9098      1.00000
    164      -7.8740      1.00000
    165      -7.6598      1.00000
    166      -7.5887      1.00000
    167      -7.5466      1.00000
    168      -7.5292      1.00000
    169      -7.5016      1.00000
    170      -7.3986      1.00000
    171      -7.3356      1.00000
    172      -7.3119      1.00000
    173      -7.2677      1.00000
    174      -7.2174      1.00000
    175      -7.1649      1.00000
    176      -7.1323      1.00000
    177      -7.0861      1.00000
    178      -7.0449      1.00000
    179      -7.0130      1.00000
    180      -6.9902      1.00000
    181      -6.9601      1.00000
    182      -6.9261      1.00000
    183      -6.4362      1.00000
    184      -6.3973      1.00000
    185      -6.3417      1.00000
    186      -6.2863      1.00000
    187      -6.2599      1.00000
    188      -6.2415      1.00000
    189      -6.1643      1.00000
    190      -6.1300      1.00000
    191      -6.0413      1.00000
    192      -6.0108      1.00000
    193      -5.9884      1.00000
    194      -5.9783      1.00000
    195      -5.9465      1.00000
    196      -5.9296      1.00000
    197      -5.9209      1.00000
    198      -5.8977      1.00000
    199      -5.8888      1.00000
    200      -5.8703      1.00000
    201      -5.8565      1.00000
    202      -5.8260      1.00000
    203      -5.7745      1.00000
    204      -5.7577      1.00000
    205      -5.7358      1.00000
    206      -5.7007      1.00000
    207      -5.6735      1.00000
    208      -5.6573      1.00000
    209      -5.6284      1.00000
    210      -5.5711      1.00000
    211      -5.5417      1.00000
    212      -5.5150      1.00000
    213      -5.4786      1.00000
    214      -5.4514      1.00000
    215      -5.4330      1.00000
    216      -5.4079      1.00000
    217      -5.3644      1.00000
    218      -5.3399      1.00000
    219      -5.3080      1.00000
    220      -5.2877      1.00000
    221      -5.2462      1.00000
    222      -5.1968      1.00000
    223      -5.1590      1.00000
    224      -5.1141      1.00000
    225      -5.0806      1.00000
    226      -5.0500      1.00000
    227      -4.9834      1.00000
    228      -4.9301      1.00000
    229      -4.9173      1.00000
    230      -4.8981      1.00000
    231      -4.8572      1.00000
    232      -4.8304      1.00000
    233      -4.8105      1.00000
    234      -4.7989      1.00000
    235      -4.7824      1.00000
    236      -4.7746      1.00000
    237      -4.7488      1.00000
    238      -4.7335      1.00000
    239      -4.6990      1.00000
    240      -4.6566      1.00000
    241      -4.6255      1.00000
    242      -4.5657      1.00000
    243      -4.5379      1.00000
    244      -4.5118      1.00000
    245      -4.4614      1.00000
    246      -4.3514      1.00000
    247      -4.3114      1.00000
    248      -4.2702      1.00000
    249      -4.1603      1.00000
    250      -4.0929      1.00000
    251      -4.0788      1.00000
    252      -4.0671      1.00000
    253      -4.0580      1.00000
    254      -4.0137      1.00000
    255      -3.9857      1.00000
    256      -3.9439      1.00000
    257      -3.9112      1.00000
    258      -3.8771      1.00000
    259      -3.8595      1.00000
    260      -3.7441      1.00000
    261      -3.7028      1.00000
    262      -3.6663      1.00000
    263      -3.6510      1.00000
    264      -3.6063      1.00000
    265      -3.5648      1.00000
    266      -3.5404      1.00000
    267      -3.5026      1.00000
    268      -3.4742      1.00000
    269      -3.4237      1.00000
    270      -3.3895      1.00000
    271      -3.3711      1.00000
    272      -3.3425      1.00000
    273      -3.3210      1.00000
    274      -3.2628      1.00000
    275      -3.2290      1.00000
    276      -3.1956      1.00000
    277      -3.1577      1.00000
    278      -3.0676      1.00000
    279      -2.8855      1.00000
    280      -2.8651      1.00000
    281      -2.8359      1.00000
    282      -2.6552      1.00000
    283      -2.6399      1.00000
    284      -2.5585      1.00000
    285      -2.2335      1.00000
    286      -2.1917      1.00000
    287      -2.1600      1.00000
    288      -2.1300      1.00000
    289      -2.0696      1.00000
    290      -2.0445      1.00000
    291      -1.9459      1.00000
    292      -1.8968      1.00000
    293      -1.8784      1.00000
    294      -1.8206      1.00000
    295      -1.7938      1.00000
    296      -1.6456      1.00000
    297      -1.1296      0.00000
    298      -0.8814      0.00000
    299      -0.4112      0.00000
    300      -0.3830      0.00000
    301      -0.3651      0.00000
    302      -0.3268      0.00000
    303      -0.3101      0.00000
    304      -0.2942      0.00000
    305      -0.2796      0.00000
    306      -0.2025      0.00000
    307      -0.1961      0.00000
    308      -0.1724      0.00000
    309      -0.1308      0.00000
    310      -0.1187      0.00000
    311      -0.1050      0.00000
    312      -0.0563      0.00000
    313      -0.0327      0.00000
    314      -0.0186      0.00000
    315      -0.0063      0.00000
    316       0.0648      0.00000
    317       0.0773      0.00000
    318       0.1351      0.00000
    319       0.1880      0.00000
    320       0.2324      0.00000
    321       0.2956      0.00000
    322       0.4164      0.00000
    323       0.4355      0.00000
    324       0.4528      0.00000
    325       0.4781      0.00000
    326       0.5043      0.00000
    327       0.5493      0.00000
    328       0.5703      0.00000
    329       0.5842      0.00000
    330       0.6257      0.00000
    331       0.6512      0.00000
    332       0.7577      0.00000
    333       1.0673      0.00000
    334       1.0987      0.00000
    335       1.1348      0.00000
    336       1.1576      0.00000
    337       1.2188      0.00000
    338       1.2672      0.00000
    339       1.2878      0.00000
    340       1.3681      0.00000
    341       1.3941      0.00000
    342       1.4037      0.00000
    343       1.4375      0.00000
    344       1.4529      0.00000
    345       2.1853      0.00000
    346       2.2842      0.00000
    347       2.3090      0.00000
    348       2.3813      0.00000
    349       2.4109      0.00000
    350       2.4460      0.00000
    351       2.4831      0.00000
    352       2.5090      0.00000
    353       2.5430      0.00000
    354       2.6014      0.00000
    355       2.6093      0.00000
    356       2.6868      0.00000
    357       2.7419      0.00000
    358       2.8077      0.00000
    359       2.8860      0.00000
    360       3.0086      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6394      1.00000
      2     -51.6174      1.00000
      3     -51.5784      1.00000
      4     -51.5730      1.00000
      5     -51.5718      1.00000
      6     -51.5690      1.00000
      7     -51.5571      1.00000
      8     -51.5552      1.00000
      9     -51.5540      1.00000
     10     -51.5464      1.00000
     11     -51.5354      1.00000
     12     -51.5272      1.00000
     13     -51.5257      1.00000
     14     -51.5179      1.00000
     15     -51.5048      1.00000
     16     -51.5036      1.00000
     17     -51.5026      1.00000
     18     -51.4623      1.00000
     19     -50.0594      1.00000
     20     -49.2435      1.00000
     21     -48.8580      1.00000
     22     -47.4746      1.00000
     23     -47.4582      1.00000
     24     -47.4415      1.00000
     25     -47.4146      1.00000
     26     -47.4001      1.00000
     27     -47.3873      1.00000
     28     -47.3870      1.00000
     29     -47.3849      1.00000
     30     -47.3736      1.00000
     31     -47.3706      1.00000
     32     -47.3535      1.00000
     33     -47.3204      1.00000
     34     -47.3187      1.00000
     35     -47.3007      1.00000
     36     -47.2984      1.00000
     37     -24.9142      1.00000
     38     -24.8286      1.00000
     39     -24.7856      1.00000
     40     -24.7671      1.00000
     41     -24.7410      1.00000
     42     -24.7399      1.00000
     43     -24.7219      1.00000
     44     -24.7181      1.00000
     45     -24.6847      1.00000
     46     -24.6583      1.00000
     47     -24.6139      1.00000
     48     -24.6031      1.00000
     49     -22.6252      1.00000
     50     -22.5078      1.00000
     51     -22.4778      1.00000
     52     -22.4476      1.00000
     53     -22.4426      1.00000
     54     -22.4399      1.00000
     55     -22.4118      1.00000
     56     -22.4085      1.00000
     57     -22.3808      1.00000
     58     -22.3731      1.00000
     59     -22.3366      1.00000
     60     -22.3088      1.00000
     61     -19.5396      1.00000
     62     -19.3347      1.00000
     63     -19.3099      1.00000
     64     -19.3065      1.00000
     65     -19.3021      1.00000
     66     -19.2108      1.00000
     67     -19.1777      1.00000
     68     -17.4291      1.00000
     69     -17.4107      1.00000
     70     -17.3891      1.00000
     71     -17.3781      1.00000
     72     -17.3232      1.00000
     73     -17.3038      1.00000
     74     -16.7303      1.00000
     75     -16.7034      1.00000
     76     -16.6947      1.00000
     77     -16.6895      1.00000
     78     -16.5946      1.00000
     79     -16.5693      1.00000
     80     -15.6042      1.00000
     81     -15.5714      1.00000
     82     -15.5375      1.00000
     83     -15.5035      1.00000
     84     -15.4934      1.00000
     85     -15.4555      1.00000
     86     -14.0950      1.00000
     87     -14.0689      1.00000
     88     -14.0344      1.00000
     89     -14.0016      1.00000
     90     -13.9726      1.00000
     91     -13.9564      1.00000
     92     -13.9075      1.00000
     93     -13.8526      1.00000
     94     -13.8395      1.00000
     95     -13.8057      1.00000
     96     -13.7853      1.00000
     97     -13.7771      1.00000
     98     -13.4268      1.00000
     99     -12.3811      1.00000
    100     -12.3626      1.00000
    101     -12.3293      1.00000
    102     -12.3284      1.00000
    103     -12.2525      1.00000
    104     -12.2128      1.00000
    105     -12.0448      1.00000
    106     -12.0000      1.00000
    107     -11.9363      1.00000
    108     -11.8764      1.00000
    109     -11.8342      1.00000
    110     -11.7834      1.00000
    111     -11.2000      1.00000
    112     -11.0728      1.00000
    113     -11.0324      1.00000
    114     -10.8801      1.00000
    115     -10.8491      1.00000
    116     -10.8184      1.00000
    117     -10.3227      1.00000
    118     -10.2902      1.00000
    119     -10.1513      1.00000
    120     -10.1304      1.00000
    121     -10.0709      1.00000
    122      -9.9953      1.00000
    123      -9.9821      1.00000
    124      -9.9537      1.00000
    125      -9.9274      1.00000
    126      -9.9180      1.00000
    127      -9.9010      1.00000
    128      -9.8392      1.00000
    129      -9.8123      1.00000
    130      -9.7967      1.00000
    131      -9.7671      1.00000
    132      -9.7183      1.00000
    133      -9.6968      1.00000
    134      -9.6752      1.00000
    135      -9.6508      1.00000
    136      -9.6199      1.00000
    137      -9.5786      1.00000
    138      -9.5650      1.00000
    139      -9.5304      1.00000
    140      -9.4929      1.00000
    141      -9.3364      1.00000
    142      -9.3228      1.00000
    143      -9.2722      1.00000
    144      -9.1739      1.00000
    145      -9.1543      1.00000
    146      -9.1010      1.00000
    147      -8.7435      1.00000
    148      -8.7080      1.00000
    149      -8.6852      1.00000
    150      -8.5120      1.00000
    151      -8.4816      1.00000
    152      -8.4305      1.00000
    153      -8.2972      1.00000
    154      -8.2335      1.00000
    155      -8.2174      1.00000
    156      -8.1718      1.00000
    157      -8.1377      1.00000
    158      -8.1035      1.00000
    159      -8.0894      1.00000
    160      -8.0440      1.00000
    161      -7.9885      1.00000
    162      -7.9797      1.00000
    163      -7.8969      1.00000
    164      -7.8802      1.00000
    165      -7.6586      1.00000
    166      -7.5978      1.00000
    167      -7.5635      1.00000
    168      -7.5143      1.00000
    169      -7.4773      1.00000
    170      -7.3800      1.00000
    171      -7.3594      1.00000
    172      -7.2995      1.00000
    173      -7.2750      1.00000
    174      -7.2535      1.00000
    175      -7.1686      1.00000
    176      -7.1128      1.00000
    177      -7.0678      1.00000
    178      -7.0380      1.00000
    179      -7.0195      1.00000
    180      -6.9993      1.00000
    181      -6.9659      1.00000
    182      -6.9280      1.00000
    183      -6.4458      1.00000
    184      -6.4026      1.00000
    185      -6.3669      1.00000
    186      -6.2633      1.00000
    187      -6.2451      1.00000
    188      -6.2254      1.00000
    189      -6.1708      1.00000
    190      -6.1295      1.00000
    191      -6.0400      1.00000
    192      -6.0097      1.00000
    193      -5.9911      1.00000
    194      -5.9665      1.00000
    195      -5.9530      1.00000
    196      -5.9402      1.00000
    197      -5.9151      1.00000
    198      -5.9060      1.00000
    199      -5.8866      1.00000
    200      -5.8665      1.00000
    201      -5.8433      1.00000
    202      -5.8207      1.00000
    203      -5.7896      1.00000
    204      -5.7618      1.00000
    205      -5.7342      1.00000
    206      -5.7119      1.00000
    207      -5.6754      1.00000
    208      -5.6362      1.00000
    209      -5.6218      1.00000
    210      -5.5858      1.00000
    211      -5.5490      1.00000
    212      -5.5059      1.00000
    213      -5.4824      1.00000
    214      -5.4674      1.00000
    215      -5.4398      1.00000
    216      -5.3937      1.00000
    217      -5.3484      1.00000
    218      -5.3307      1.00000
    219      -5.3125      1.00000
    220      -5.2784      1.00000
    221      -5.2482      1.00000
    222      -5.2194      1.00000
    223      -5.1515      1.00000
    224      -5.1262      1.00000
    225      -5.0893      1.00000
    226      -5.0449      1.00000
    227      -4.9569      1.00000
    228      -4.9400      1.00000
    229      -4.9196      1.00000
    230      -4.8905      1.00000
    231      -4.8604      1.00000
    232      -4.8410      1.00000
    233      -4.8118      1.00000
    234      -4.8002      1.00000
    235      -4.7807      1.00000
    236      -4.7595      1.00000
    237      -4.7524      1.00000
    238      -4.7444      1.00000
    239      -4.6948      1.00000
    240      -4.6507      1.00000
    241      -4.6377      1.00000
    242      -4.5719      1.00000
    243      -4.5327      1.00000
    244      -4.5078      1.00000
    245      -4.4536      1.00000
    246      -4.3778      1.00000
    247      -4.3031      1.00000
    248      -4.2644      1.00000
    249      -4.1420      1.00000
    250      -4.1192      1.00000
    251      -4.0975      1.00000
    252      -4.0515      1.00000
    253      -4.0343      1.00000
    254      -4.0200      1.00000
    255      -3.9761      1.00000
    256      -3.9577      1.00000
    257      -3.9021      1.00000
    258      -3.8797      1.00000
    259      -3.8510      1.00000
    260      -3.7598      1.00000
    261      -3.6965      1.00000
    262      -3.6722      1.00000
    263      -3.6549      1.00000
    264      -3.5988      1.00000
    265      -3.5598      1.00000
    266      -3.5323      1.00000
    267      -3.5143      1.00000
    268      -3.4824      1.00000
    269      -3.4136      1.00000
    270      -3.3985      1.00000
    271      -3.3605      1.00000
    272      -3.3391      1.00000
    273      -3.3249      1.00000
    274      -3.2597      1.00000
    275      -3.2355      1.00000
    276      -3.1954      1.00000
    277      -3.1623      1.00000
    278      -3.0633      1.00000
    279      -2.8869      1.00000
    280      -2.8658      1.00000
    281      -2.8345      1.00000
    282      -2.6543      1.00000
    283      -2.6379      1.00000
    284      -2.5623      1.00000
    285      -2.2274      1.00000
    286      -2.1966      1.00000
    287      -2.1605      1.00000
    288      -2.1303      1.00000
    289      -2.0730      1.00000
    290      -2.0411      1.00000
    291      -1.9460      1.00000
    292      -1.8991      1.00000
    293      -1.8749      1.00000
    294      -1.8230      1.00000
    295      -1.7923      1.00000
    296      -1.6458      1.00000
    297      -1.1296      0.00000
    298      -0.8806      0.00000
    299      -0.4109      0.00000
    300      -0.3873      0.00000
    301      -0.3745      0.00000
    302      -0.3308      0.00000
    303      -0.3019      0.00000
    304      -0.2753      0.00000
    305      -0.2626      0.00000
    306      -0.2228      0.00000
    307      -0.1901      0.00000
    308      -0.1672      0.00000
    309      -0.1299      0.00000
    310      -0.1229      0.00000
    311      -0.1128      0.00000
    312      -0.0583      0.00000
    313      -0.0491      0.00000
    314      -0.0170      0.00000
    315      -0.0063      0.00000
    316       0.0656      0.00000
    317       0.0864      0.00000
    318       0.1314      0.00000
    319       0.1722      0.00000
    320       0.2477      0.00000
    321       0.2988      0.00000
    322       0.4108      0.00000
    323       0.4324      0.00000
    324       0.4554      0.00000
    325       0.4768      0.00000
    326       0.5150      0.00000
    327       0.5477      0.00000
    328       0.5659      0.00000
    329       0.5829      0.00000
    330       0.6247      0.00000
    331       0.6573      0.00000
    332       0.7783      0.00000
    333       1.0588      0.00000
    334       1.0853      0.00000
    335       1.1401      0.00000
    336       1.1507      0.00000
    337       1.2180      0.00000
    338       1.2475      0.00000
    339       1.2911      0.00000
    340       1.3467      0.00000
    341       1.4062      0.00000
    342       1.4179      0.00000
    343       1.4469      0.00000
    344       1.4606      0.00000
    345       2.1663      0.00000
    346       2.2987      0.00000
    347       2.3444      0.00000
    348       2.3615      0.00000
    349       2.4081      0.00000
    350       2.4603      0.00000
    351       2.4852      0.00000
    352       2.5129      0.00000
    353       2.5301      0.00000
    354       2.5692      0.00000
    355       2.6152      0.00000
    356       2.6782      0.00000
    357       2.7235      0.00000
    358       2.8007      0.00000
    359       2.9224      0.00000
    360       3.0092      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6394      1.00000
      2     -51.6174      1.00000
      3     -51.5784      1.00000
      4     -51.5730      1.00000
      5     -51.5718      1.00000
      6     -51.5690      1.00000
      7     -51.5571      1.00000
      8     -51.5552      1.00000
      9     -51.5540      1.00000
     10     -51.5464      1.00000
     11     -51.5354      1.00000
     12     -51.5272      1.00000
     13     -51.5257      1.00000
     14     -51.5179      1.00000
     15     -51.5048      1.00000
     16     -51.5036      1.00000
     17     -51.5026      1.00000
     18     -51.4623      1.00000
     19     -50.0594      1.00000
     20     -49.2435      1.00000
     21     -48.8580      1.00000
     22     -47.4746      1.00000
     23     -47.4582      1.00000
     24     -47.4415      1.00000
     25     -47.4146      1.00000
     26     -47.4001      1.00000
     27     -47.3873      1.00000
     28     -47.3870      1.00000
     29     -47.3849      1.00000
     30     -47.3736      1.00000
     31     -47.3706      1.00000
     32     -47.3535      1.00000
     33     -47.3204      1.00000
     34     -47.3187      1.00000
     35     -47.3007      1.00000
     36     -47.2984      1.00000
     37     -24.9142      1.00000
     38     -24.8286      1.00000
     39     -24.7856      1.00000
     40     -24.7671      1.00000
     41     -24.7409      1.00000
     42     -24.7399      1.00000
     43     -24.7219      1.00000
     44     -24.7181      1.00000
     45     -24.6847      1.00000
     46     -24.6583      1.00000
     47     -24.6139      1.00000
     48     -24.6031      1.00000
     49     -22.6252      1.00000
     50     -22.5078      1.00000
     51     -22.4778      1.00000
     52     -22.4476      1.00000
     53     -22.4426      1.00000
     54     -22.4399      1.00000
     55     -22.4118      1.00000
     56     -22.4085      1.00000
     57     -22.3808      1.00000
     58     -22.3731      1.00000
     59     -22.3366      1.00000
     60     -22.3088      1.00000
     61     -19.5395      1.00000
     62     -19.3348      1.00000
     63     -19.3105      1.00000
     64     -19.3061      1.00000
     65     -19.3019      1.00000
     66     -19.2108      1.00000
     67     -19.1777      1.00000
     68     -17.4304      1.00000
     69     -17.4120      1.00000
     70     -17.3852      1.00000
     71     -17.3787      1.00000
     72     -17.3236      1.00000
     73     -17.3043      1.00000
     74     -16.7320      1.00000
     75     -16.7018      1.00000
     76     -16.6936      1.00000
     77     -16.6895      1.00000
     78     -16.5950      1.00000
     79     -16.5700      1.00000
     80     -15.6101      1.00000
     81     -15.5684      1.00000
     82     -15.5271      1.00000
     83     -15.5101      1.00000
     84     -15.4951      1.00000
     85     -15.4544      1.00000
     86     -14.0828      1.00000
     87     -14.0705      1.00000
     88     -14.0251      1.00000
     89     -14.0131      1.00000
     90     -13.9902      1.00000
     91     -13.9620      1.00000
     92     -13.9065      1.00000
     93     -13.8562      1.00000
     94     -13.8271      1.00000
     95     -13.8046      1.00000
     96     -13.7858      1.00000
     97     -13.7723      1.00000
     98     -13.4268      1.00000
     99     -12.3799      1.00000
    100     -12.3610      1.00000
    101     -12.3334      1.00000
    102     -12.3258      1.00000
    103     -12.2563      1.00000
    104     -12.2118      1.00000
    105     -12.0487      1.00000
    106     -11.9880      1.00000
    107     -11.9401      1.00000
    108     -11.8821      1.00000
    109     -11.8347      1.00000
    110     -11.7812      1.00000
    111     -11.2075      1.00000
    112     -11.0583      1.00000
    113     -11.0330      1.00000
    114     -10.8859      1.00000
    115     -10.8538      1.00000
    116     -10.8143      1.00000
    117     -10.3183      1.00000
    118     -10.2937      1.00000
    119     -10.1626      1.00000
    120     -10.1039      1.00000
    121     -10.0620      1.00000
    122     -10.0226      1.00000
    123      -9.9791      1.00000
    124      -9.9481      1.00000
    125      -9.9395      1.00000
    126      -9.9098      1.00000
    127      -9.8916      1.00000
    128      -9.8571      1.00000
    129      -9.8254      1.00000
    130      -9.7843      1.00000
    131      -9.7635      1.00000
    132      -9.7193      1.00000
    133      -9.7107      1.00000
    134      -9.6710      1.00000
    135      -9.6531      1.00000
    136      -9.6130      1.00000
    137      -9.5898      1.00000
    138      -9.5489      1.00000
    139      -9.5273      1.00000
    140      -9.4878      1.00000
    141      -9.3412      1.00000
    142      -9.3151      1.00000
    143      -9.2765      1.00000
    144      -9.1736      1.00000
    145      -9.1504      1.00000
    146      -9.1041      1.00000
    147      -8.7553      1.00000
    148      -8.6937      1.00000
    149      -8.6749      1.00000
    150      -8.5433      1.00000
    151      -8.4678      1.00000
    152      -8.4251      1.00000
    153      -8.2955      1.00000
    154      -8.2498      1.00000
    155      -8.2309      1.00000
    156      -8.1668      1.00000
    157      -8.1401      1.00000
    158      -8.1038      1.00000
    159      -8.0759      1.00000
    160      -8.0341      1.00000
    161      -7.9886      1.00000
    162      -7.9763      1.00000
    163      -7.9123      1.00000
    164      -7.8685      1.00000
    165      -7.6537      1.00000
    166      -7.5864      1.00000
    167      -7.5556      1.00000
    168      -7.5263      1.00000
    169      -7.5106      1.00000
    170      -7.3927      1.00000
    171      -7.3425      1.00000
    172      -7.3080      1.00000
    173      -7.2690      1.00000
    174      -7.2227      1.00000
    175      -7.1662      1.00000
    176      -7.1287      1.00000
    177      -7.0820      1.00000
    178      -7.0395      1.00000
    179      -7.0123      1.00000
    180      -6.9795      1.00000
    181      -6.9597      1.00000
    182      -6.9411      1.00000
    183      -6.4403      1.00000
    184      -6.3967      1.00000
    185      -6.3388      1.00000
    186      -6.2865      1.00000
    187      -6.2654      1.00000
    188      -6.2362      1.00000
    189      -6.1602      1.00000
    190      -6.1174      1.00000
    191      -6.0448      1.00000
    192      -6.0100      1.00000
    193      -5.9965      1.00000
    194      -5.9711      1.00000
    195      -5.9512      1.00000
    196      -5.9288      1.00000
    197      -5.9242      1.00000
    198      -5.9062      1.00000
    199      -5.8865      1.00000
    200      -5.8701      1.00000
    201      -5.8529      1.00000
    202      -5.8335      1.00000
    203      -5.7760      1.00000
    204      -5.7676      1.00000
    205      -5.7305      1.00000
    206      -5.6933      1.00000
    207      -5.6812      1.00000
    208      -5.6603      1.00000
    209      -5.6175      1.00000
    210      -5.5729      1.00000
    211      -5.5519      1.00000
    212      -5.5035      1.00000
    213      -5.4790      1.00000
    214      -5.4503      1.00000
    215      -5.4327      1.00000
    216      -5.4044      1.00000
    217      -5.3564      1.00000
    218      -5.3442      1.00000
    219      -5.3066      1.00000
    220      -5.2979      1.00000
    221      -5.2370      1.00000
    222      -5.1939      1.00000
    223      -5.1650      1.00000
    224      -5.1086      1.00000
    225      -5.0858      1.00000
    226      -5.0615      1.00000
    227      -4.9752      1.00000
    228      -4.9312      1.00000
    229      -4.9081      1.00000
    230      -4.9010      1.00000
    231      -4.8519      1.00000
    232      -4.8329      1.00000
    233      -4.8110      1.00000
    234      -4.8020      1.00000
    235      -4.7846      1.00000
    236      -4.7710      1.00000
    237      -4.7434      1.00000
    238      -4.7362      1.00000
    239      -4.7040      1.00000
    240      -4.6603      1.00000
    241      -4.6256      1.00000
    242      -4.5631      1.00000
    243      -4.5413      1.00000
    244      -4.5068      1.00000
    245      -4.4646      1.00000
    246      -4.3641      1.00000
    247      -4.3108      1.00000
    248      -4.2612      1.00000
    249      -4.1559      1.00000
    250      -4.0911      1.00000
    251      -4.0775      1.00000
    252      -4.0675      1.00000
    253      -4.0579      1.00000
    254      -4.0156      1.00000
    255      -3.9910      1.00000
    256      -3.9404      1.00000
    257      -3.9101      1.00000
    258      -3.8715      1.00000
    259      -3.8627      1.00000
    260      -3.7489      1.00000
    261      -3.6968      1.00000
    262      -3.6718      1.00000
    263      -3.6501      1.00000
    264      -3.6128      1.00000
    265      -3.5568      1.00000
    266      -3.5379      1.00000
    267      -3.5059      1.00000
    268      -3.4743      1.00000
    269      -3.4231      1.00000
    270      -3.3908      1.00000
    271      -3.3702      1.00000
    272      -3.3448      1.00000
    273      -3.3287      1.00000
    274      -3.2589      1.00000
    275      -3.2068      1.00000
    276      -3.1953      1.00000
    277      -3.1730      1.00000
    278      -3.0683      1.00000
    279      -2.8924      1.00000
    280      -2.8694      1.00000
    281      -2.8249      1.00000
    282      -2.6556      1.00000
    283      -2.6414      1.00000
    284      -2.5580      1.00000
    285      -2.2291      1.00000
    286      -2.1940      1.00000
    287      -2.1629      1.00000
    288      -2.1275      1.00000
    289      -2.0703      1.00000
    290      -2.0443      1.00000
    291      -1.9459      1.00000
    292      -1.8969      1.00000
    293      -1.8775      1.00000
    294      -1.8296      1.00000
    295      -1.7861      1.00000
    296      -1.6463      1.00000
    297      -1.1295      0.00000
    298      -0.8807      0.00000
    299      -0.4060      0.00000
    300      -0.3912      0.00000
    301      -0.3691      0.00000
    302      -0.3216      0.00000
    303      -0.3057      0.00000
    304      -0.2956      0.00000
    305      -0.2802      0.00000
    306      -0.2099      0.00000
    307      -0.1876      0.00000
    308      -0.1685      0.00000
    309      -0.1331      0.00000
    310      -0.1196      0.00000
    311      -0.1089      0.00000
    312      -0.0519      0.00000
    313      -0.0352      0.00000
    314      -0.0175      0.00000
    315      -0.0070      0.00000
    316       0.0658      0.00000
    317       0.0740      0.00000
    318       0.1335      0.00000
    319       0.1854      0.00000
    320       0.2387      0.00000
    321       0.2912      0.00000
    322       0.4130      0.00000
    323       0.4402      0.00000
    324       0.4548      0.00000
    325       0.4747      0.00000
    326       0.5061      0.00000
    327       0.5504      0.00000
    328       0.5698      0.00000
    329       0.5825      0.00000
    330       0.6244      0.00000
    331       0.6528      0.00000
    332       0.7664      0.00000
    333       1.0656      0.00000
    334       1.1036      0.00000
    335       1.1301      0.00000
    336       1.1556      0.00000
    337       1.2101      0.00000
    338       1.2573      0.00000
    339       1.2937      0.00000
    340       1.3663      0.00000
    341       1.3960      0.00000
    342       1.4046      0.00000
    343       1.4402      0.00000
    344       1.4605      0.00000
    345       2.1863      0.00000
    346       2.2842      0.00000
    347       2.3069      0.00000
    348       2.3829      0.00000
    349       2.4073      0.00000
    350       2.4439      0.00000
    351       2.4774      0.00000
    352       2.5202      0.00000
    353       2.5441      0.00000
    354       2.6013      0.00000
    355       2.6115      0.00000
    356       2.6778      0.00000
    357       2.7348      0.00000
    358       2.7743      0.00000
    359       2.9055      0.00000
    360       3.0250      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.3241      1.00000
      2     -52.2561      1.00000
      3     -51.9937      1.00000
      4     -51.9728      1.00000
      5     -51.9706      1.00000
      6     -51.9413      1.00000
      7     -51.9229      1.00000
      8     -51.9136      1.00000
      9     -51.9127      1.00000
     10     -51.9082      1.00000
     11     -51.8593      1.00000
     12     -51.8594      1.00000
     13     -51.8428      1.00000
     14     -51.8383      1.00000
     15     -51.8241      1.00000
     16     -51.8168      1.00000
     17     -51.7707      1.00000
     18     -51.7697      1.00000
     19     -47.0395      1.00000
     20     -46.9753      1.00000
     21     -46.9495      1.00000
     22     -46.9143      1.00000
     23     -46.9134      1.00000
     24     -46.9081      1.00000
     25     -46.9035      1.00000
     26     -46.8963      1.00000
     27     -46.8831      1.00000
     28     -46.8825      1.00000
     29     -46.8762      1.00000
     30     -46.8596      1.00000
     31     -46.8262      1.00000
     32     -46.8230      1.00000
     33     -46.8053      1.00000
     34     -46.8041      1.00000
     35     -46.7937      1.00000
     36     -46.7507      1.00000
     37     -24.8667      1.00000
     38     -24.8035      1.00000
     39     -24.7614      1.00000
     40     -24.7445      1.00000
     41     -24.7180      1.00000
     42     -24.7003      1.00000
     43     -24.6952      1.00000
     44     -24.6858      1.00000
     45     -24.6600      1.00000
     46     -24.6353      1.00000
     47     -24.5910      1.00000
     48     -24.5811      1.00000
     49     -22.5752      1.00000
     50     -22.4799      1.00000
     51     -22.4401      1.00000
     52     -22.4266      1.00000
     53     -22.4238      1.00000
     54     -22.4119      1.00000
     55     -22.3951      1.00000
     56     -22.3916      1.00000
     57     -22.3645      1.00000
     58     -22.3564      1.00000
     59     -22.3221      1.00000
     60     -22.2940      1.00000
     61     -19.6953      1.00000
     62     -19.3404      1.00000
     63     -19.3162      1.00000
     64     -19.3136      1.00000
     65     -19.3098      1.00000
     66     -19.2129      1.00000
     67     -19.1889      1.00000
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     78     -16.5929      1.00000
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     95     -13.8085      1.00000
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    292      -2.1538      1.00000
    293      -2.0956      1.00000
    294      -2.0016      1.00000
    295      -1.5751      0.00000
    296      -0.4405      0.00000
    297      -0.3870      0.00000
    298      -0.2968      0.00000
    299      -0.2744      0.00000
    300      -0.2038      0.00000
    301      -0.1265      0.00000
    302      -0.0590      0.00000
    303       0.1632      0.00000
    304       0.2162      0.00000
    305       0.2404      0.00000
    306       0.2649      0.00000
    307       0.2885      0.00000
    308       0.3208      0.00000
    309       0.3473      0.00000
    310       0.3632      0.00000
    311       0.4127      0.00000
    312       0.4346      0.00000
    313       0.5473      0.00000
    314       0.5833      0.00000
    315       0.6220      0.00000
    316       0.6463      0.00000
    317       0.6700      0.00000
    318       0.6853      0.00000
    319       0.7318      0.00000
    320       0.7603      0.00000
    321       0.8912      0.00000
    322       0.9096      0.00000
    323       1.0581      0.00000
    324       1.0828      0.00000
    325       1.1022      0.00000
    326       1.1338      0.00000
    327       1.1412      0.00000
    328       1.1482      0.00000
    329       1.1706      0.00000
    330       1.2004      0.00000
    331       1.2283      0.00000
    332       1.2432      0.00000
    333       1.2706      0.00000
    334       1.2844      0.00000
    335       1.3022      0.00000
    336       1.3388      0.00000
    337       1.4001      0.00000
    338       1.4211      0.00000
    339       1.5784      0.00000
    340       1.6198      0.00000
    341       1.6767      0.00000
    342       1.7497      0.00000
    343       1.8066      0.00000
    344       1.9116      0.00000
    345       1.9772      0.00000
    346       2.0254      0.00000
    347       2.1441      0.00000
    348       2.1867      0.00000
    349       2.2898      0.00000
    350       2.3937      0.00000
    351       2.4426      0.00000
    352       2.5028      0.00000
    353       2.5325      0.00000
    354       2.5644      0.00000
    355       2.6231      0.00000
    356       2.6614      0.00000
    357       2.6990      0.00000
    358       2.7581      0.00000
    359       2.7768      0.00000
    360       2.8567      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.3241      1.00000
      2     -52.2561      1.00000
      3     -51.9937      1.00000
      4     -51.9728      1.00000
      5     -51.9706      1.00000
      6     -51.9413      1.00000
      7     -51.9229      1.00000
      8     -51.9136      1.00000
      9     -51.9127      1.00000
     10     -51.9082      1.00000
     11     -51.8594      1.00000
     12     -51.8594      1.00000
     13     -51.8428      1.00000
     14     -51.8383      1.00000
     15     -51.8241      1.00000
     16     -51.8168      1.00000
     17     -51.7707      1.00000
     18     -51.7697      1.00000
     19     -47.0395      1.00000
     20     -46.9753      1.00000
     21     -46.9495      1.00000
     22     -46.9143      1.00000
     23     -46.9134      1.00000
     24     -46.9081      1.00000
     25     -46.9035      1.00000
     26     -46.8963      1.00000
     27     -46.8831      1.00000
     28     -46.8825      1.00000
     29     -46.8762      1.00000
     30     -46.8596      1.00000
     31     -46.8262      1.00000
     32     -46.8230      1.00000
     33     -46.8053      1.00000
     34     -46.8041      1.00000
     35     -46.7937      1.00000
     36     -46.7507      1.00000
     37     -24.8667      1.00000
     38     -24.8035      1.00000
     39     -24.7614      1.00000
     40     -24.7445      1.00000
     41     -24.7180      1.00000
     42     -24.7003      1.00000
     43     -24.6952      1.00000
     44     -24.6858      1.00000
     45     -24.6600      1.00000
     46     -24.6353      1.00000
     47     -24.5910      1.00000
     48     -24.5811      1.00000
     49     -22.5752      1.00000
     50     -22.4799      1.00000
     51     -22.4401      1.00000
     52     -22.4266      1.00000
     53     -22.4238      1.00000
     54     -22.4119      1.00000
     55     -22.3951      1.00000
     56     -22.3916      1.00000
     57     -22.3645      1.00000
     58     -22.3564      1.00000
     59     -22.3221      1.00000
     60     -22.2940      1.00000
     61     -19.6953      1.00000
     62     -19.3404      1.00000
     63     -19.3162      1.00000
     64     -19.3137      1.00000
     65     -19.3098      1.00000
     66     -19.2128      1.00000
     67     -19.1889      1.00000
     68     -17.4396      1.00000
     69     -17.4215      1.00000
     70     -17.4022      1.00000
     71     -17.3906      1.00000
     72     -17.3259      1.00000
     73     -17.3042      1.00000
     74     -16.7291      1.00000
     75     -16.7043      1.00000
     76     -16.6949      1.00000
     77     -16.6897      1.00000
     78     -16.5919      1.00000
     79     -16.5671      1.00000
     80     -15.6129      1.00000
     81     -15.5841      1.00000
     82     -15.5449      1.00000
     83     -15.5149      1.00000
     84     -15.4943      1.00000
     85     -15.4458      1.00000
     86     -14.0936      1.00000
     87     -14.0608      1.00000
     88     -14.0311      1.00000
     89     -13.9931      1.00000
     90     -13.9652      1.00000
     91     -13.9509      1.00000
     92     -13.9068      1.00000
     93     -13.8555      1.00000
     94     -13.8453      1.00000
     95     -13.8066      1.00000
     96     -13.7916      1.00000
     97     -13.7736      1.00000
     98     -13.4239      1.00000
     99     -12.3794      1.00000
    100     -12.3612      1.00000
    101     -12.3264      1.00000
    102     -12.3250      1.00000
    103     -12.2472      1.00000
    104     -12.2074      1.00000
    105     -12.0170      1.00000
    106     -11.9664      1.00000
    107     -11.9065      1.00000
    108     -11.8588      1.00000
    109     -11.8159      1.00000
    110     -11.7654      1.00000
    111     -11.1683      1.00000
    112     -11.0562      1.00000
    113     -11.0150      1.00000
    114     -10.8632      1.00000
    115     -10.8367      1.00000
    116     -10.8001      1.00000
    117     -10.2442      1.00000
    118     -10.2151      1.00000
    119     -10.1099      1.00000
    120     -10.0928      1.00000
    121     -10.0420      1.00000
    122      -9.9790      1.00000
    123      -9.9396      1.00000
    124      -9.9207      1.00000
    125      -9.9135      1.00000
    126      -9.8943      1.00000
    127      -9.8496      1.00000
    128      -9.8227      1.00000
    129      -9.7716      1.00000
    130      -9.7555      1.00000
    131      -9.7346      1.00000
    132      -9.6809      1.00000
    133      -9.6652      1.00000
    134      -9.6226      1.00000
    135      -9.6087      1.00000
    136      -9.5709      1.00000
    137      -9.5212      1.00000
    138      -9.5084      1.00000
    139      -9.4680      1.00000
    140      -9.4371      1.00000
    141      -9.2397      1.00000
    142      -9.2242      1.00000
    143      -9.1881      1.00000
    144      -9.0963      1.00000
    145      -9.0815      1.00000
    146      -9.0326      1.00000
    147      -8.7053      1.00000
    148      -8.6864      1.00000
    149      -8.6487      1.00000
    150      -8.4854      1.00000
    151      -8.4687      1.00000
    152      -8.4069      1.00000
    153      -8.2801      1.00000
    154      -8.2249      1.00000
    155      -8.2078      1.00000
    156      -8.1642      1.00000
    157      -8.1380      1.00000
    158      -8.1033      1.00000
    159      -8.0815      1.00000
    160      -8.0672      1.00000
    161      -8.0000      1.00000
    162      -7.9861      1.00000
    163      -7.9250      1.00000
    164      -7.8920      1.00000
    165      -7.7133      1.00000
    166      -7.6572      1.00000
    167      -7.5826      1.00000
    168      -7.5649      1.00000
    169      -7.5227      1.00000
    170      -7.4108      1.00000
    171      -7.3947      1.00000
    172      -7.3517      1.00000
    173      -7.3209      1.00000
    174      -7.2744      1.00000
    175      -7.1853      1.00000
    176      -7.1465      1.00000
    177      -7.1077      1.00000
    178      -7.0641      1.00000
    179      -7.0253      1.00000
    180      -7.0011      1.00000
    181      -6.9678      1.00000
    182      -6.9159      1.00000
    183      -6.7325      1.00000
    184      -6.4697      1.00000
    185      -6.4476      1.00000
    186      -6.4100      1.00000
    187      -6.3347      1.00000
    188      -6.2400      1.00000
    189      -6.2018      1.00000
    190      -6.1636      1.00000
    191      -6.0860      1.00000
    192      -6.0559      1.00000
    193      -6.0221      1.00000
    194      -6.0133      1.00000
    195      -5.9823      1.00000
    196      -5.9753      1.00000
    197      -5.9642      1.00000
    198      -5.9491      1.00000
    199      -5.9198      1.00000
    200      -5.9032      1.00000
    201      -5.8750      1.00000
    202      -5.8582      1.00000
    203      -5.8428      1.00000
    204      -5.8174      1.00000
    205      -5.7836      1.00000
    206      -5.7253      1.00000
    207      -5.7019      1.00000
    208      -5.6757      1.00000
    209      -5.6642      1.00000
    210      -5.6369      1.00000
    211      -5.6025      1.00000
    212      -5.5848      1.00000
    213      -5.5329      1.00000
    214      -5.5001      1.00000
    215      -5.4761      1.00000
    216      -5.4535      1.00000
    217      -5.4333      1.00000
    218      -5.4111      1.00000
    219      -5.3833      1.00000
    220      -5.3521      1.00000
    221      -5.2973      1.00000
    222      -5.2684      1.00000
    223      -5.2302      1.00000
    224      -5.1053      1.00000
    225      -5.0925      1.00000
    226      -5.0438      1.00000
    227      -4.9809      1.00000
    228      -4.9585      1.00000
    229      -4.9271      1.00000
    230      -4.9130      1.00000
    231      -4.9051      1.00000
    232      -4.8569      1.00000
    233      -4.8337      1.00000
    234      -4.7849      1.00000
    235      -4.7775      1.00000
    236      -4.7562      1.00000
    237      -4.7269      1.00000
    238      -4.6984      1.00000
    239      -4.6733      1.00000
    240      -4.6384      1.00000
    241      -4.6263      1.00000
    242      -4.5863      1.00000
    243      -4.5640      1.00000
    244      -4.5132      1.00000
    245      -4.4851      1.00000
    246      -4.4387      1.00000
    247      -4.4248      1.00000
    248      -4.4016      1.00000
    249      -4.3552      1.00000
    250      -4.3466      1.00000
    251      -4.3143      1.00000
    252      -4.2859      1.00000
    253      -4.2337      1.00000
    254      -3.9957      1.00000
    255      -3.9780      1.00000
    256      -3.9699      1.00000
    257      -3.9300      1.00000
    258      -3.9117      1.00000
    259      -3.8945      1.00000
    260      -3.8343      1.00000
    261      -3.8150      1.00000
    262      -3.7982      1.00000
    263      -3.7826      1.00000
    264      -3.7669      1.00000
    265      -3.7428      1.00000
    266      -3.6856      1.00000
    267      -3.6534      1.00000
    268      -3.5881      1.00000
    269      -3.5450      1.00000
    270      -3.4714      1.00000
    271      -3.4652      1.00000
    272      -3.4436      1.00000
    273      -3.4026      1.00000
    274      -3.3693      1.00000
    275      -3.3495      1.00000
    276      -3.2978      1.00000
    277      -3.2270      1.00000
    278      -3.1340      1.00000
    279      -3.0998      1.00000
    280      -3.0440      1.00000
    281      -3.0007      1.00000
    282      -2.9592      1.00000
    283      -2.8696      1.00000
    284      -2.8075      1.00000
    285      -2.7552      1.00000
    286      -2.7039      1.00000
    287      -2.6739      1.00000
    288      -2.5495      1.00000
    289      -2.4083      1.00000
    290      -2.3753      1.00000
    291      -2.2786      1.00000
    292      -2.1483      1.00000
    293      -2.0505      1.00000
    294      -2.0395      1.00000
    295      -1.5752      0.00000
    296      -0.4438      0.00000
    297      -0.3579      0.00000
    298      -0.3156      0.00000
    299      -0.2986      0.00000
    300      -0.1864      0.00000
    301      -0.1200      0.00000
    302      -0.0694      0.00000
    303       0.1746      0.00000
    304       0.2075      0.00000
    305       0.2366      0.00000
    306       0.2530      0.00000
    307       0.2893      0.00000
    308       0.3305      0.00000
    309       0.3527      0.00000
    310       0.3665      0.00000
    311       0.4060      0.00000
    312       0.4526      0.00000
    313       0.5414      0.00000
    314       0.5895      0.00000
    315       0.6064      0.00000
    316       0.6520      0.00000
    317       0.6728      0.00000
    318       0.6806      0.00000
    319       0.7269      0.00000
    320       0.7677      0.00000
    321       0.8816      0.00000
    322       0.9113      0.00000
    323       1.0560      0.00000
    324       1.0858      0.00000
    325       1.1101      0.00000
    326       1.1240      0.00000
    327       1.1404      0.00000
    328       1.1555      0.00000
    329       1.1754      0.00000
    330       1.1992      0.00000
    331       1.2234      0.00000
    332       1.2415      0.00000
    333       1.2577      0.00000
    334       1.2771      0.00000
    335       1.3037      0.00000
    336       1.3547      0.00000
    337       1.3977      0.00000
    338       1.4390      0.00000
    339       1.5621      0.00000
    340       1.6273      0.00000
    341       1.6824      0.00000
    342       1.7463      0.00000
    343       1.8036      0.00000
    344       1.8850      0.00000
    345       1.9389      0.00000
    346       2.1101      0.00000
    347       2.1460      0.00000
    348       2.2168      0.00000
    349       2.2777      0.00000
    350       2.3699      0.00000
    351       2.4518      0.00000
    352       2.4629      0.00000
    353       2.5256      0.00000
    354       2.5665      0.00000
    355       2.6257      0.00000
    356       2.6515      0.00000
    357       2.6978      0.00000
    358       2.7200      0.00000
    359       2.7739      0.00000
    360       2.8664      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.3241      1.00000
      2     -52.2561      1.00000
      3     -51.9937      1.00000
      4     -51.9728      1.00000
      5     -51.9706      1.00000
      6     -51.9413      1.00000
      7     -51.9229      1.00000
      8     -51.9136      1.00000
      9     -51.9127      1.00000
     10     -51.9082      1.00000
     11     -51.8594      1.00000
     12     -51.8594      1.00000
     13     -51.8428      1.00000
     14     -51.8383      1.00000
     15     -51.8241      1.00000
     16     -51.8168      1.00000
     17     -51.7707      1.00000
     18     -51.7697      1.00000
     19     -47.0395      1.00000
     20     -46.9753      1.00000
     21     -46.9495      1.00000
     22     -46.9143      1.00000
     23     -46.9134      1.00000
     24     -46.9081      1.00000
     25     -46.9035      1.00000
     26     -46.8963      1.00000
     27     -46.8831      1.00000
     28     -46.8825      1.00000
     29     -46.8762      1.00000
     30     -46.8596      1.00000
     31     -46.8262      1.00000
     32     -46.8230      1.00000
     33     -46.8053      1.00000
     34     -46.8041      1.00000
     35     -46.7937      1.00000
     36     -46.7507      1.00000
     37     -24.8667      1.00000
     38     -24.8035      1.00000
     39     -24.7614      1.00000
     40     -24.7445      1.00000
     41     -24.7180      1.00000
     42     -24.7003      1.00000
     43     -24.6952      1.00000
     44     -24.6858      1.00000
     45     -24.6600      1.00000
     46     -24.6354      1.00000
     47     -24.5910      1.00000
     48     -24.5811      1.00000
     49     -22.5752      1.00000
     50     -22.4799      1.00000
     51     -22.4401      1.00000
     52     -22.4266      1.00000
     53     -22.4238      1.00000
     54     -22.4119      1.00000
     55     -22.3951      1.00000
     56     -22.3916      1.00000
     57     -22.3645      1.00000
     58     -22.3564      1.00000
     59     -22.3221      1.00000
     60     -22.2940      1.00000
     61     -19.6953      1.00000
     62     -19.3405      1.00000
     63     -19.3168      1.00000
     64     -19.3132      1.00000
     65     -19.3095      1.00000
     66     -19.2128      1.00000
     67     -19.1889      1.00000
     68     -17.4411      1.00000
     69     -17.4230      1.00000
     70     -17.3976      1.00000
     71     -17.3914      1.00000
     72     -17.3262      1.00000
     73     -17.3047      1.00000
     74     -16.7308      1.00000
     75     -16.7024      1.00000
     76     -16.6943      1.00000
     77     -16.6896      1.00000
     78     -16.5922      1.00000
     79     -16.5678      1.00000
     80     -15.6199      1.00000
     81     -15.5795      1.00000
     82     -15.5342      1.00000
     83     -15.5223      1.00000
     84     -15.4957      1.00000
     85     -15.4451      1.00000
     86     -14.0747      1.00000
     87     -14.0668      1.00000
     88     -14.0214      1.00000
     89     -14.0077      1.00000
     90     -13.9842      1.00000
     91     -13.9569      1.00000
     92     -13.9083      1.00000
     93     -13.8569      1.00000
     94     -13.8278      1.00000
     95     -13.8076      1.00000
     96     -13.7931      1.00000
     97     -13.7685      1.00000
     98     -13.4239      1.00000
     99     -12.3782      1.00000
    100     -12.3594      1.00000
    101     -12.3302      1.00000
    102     -12.3224      1.00000
    103     -12.2512      1.00000
    104     -12.2065      1.00000
    105     -12.0162      1.00000
    106     -11.9631      1.00000
    107     -11.9114      1.00000
    108     -11.8555      1.00000
    109     -11.8197      1.00000
    110     -11.7640      1.00000
    111     -11.1744      1.00000
    112     -11.0421      1.00000
    113     -11.0182      1.00000
    114     -10.8624      1.00000
    115     -10.8475      1.00000
    116     -10.7944      1.00000
    117     -10.2473      1.00000
    118     -10.2103      1.00000
    119     -10.1173      1.00000
    120     -10.0717      1.00000
    121     -10.0406      1.00000
    122     -10.0002      1.00000
    123      -9.9379      1.00000
    124      -9.9218      1.00000
    125      -9.9055      1.00000
    126      -9.8875      1.00000
    127      -9.8594      1.00000
    128      -9.8321      1.00000
    129      -9.7727      1.00000
    130      -9.7532      1.00000
    131      -9.7320      1.00000
    132      -9.6920      1.00000
    133      -9.6530      1.00000
    134      -9.6256      1.00000
    135      -9.6190      1.00000
    136      -9.5607      1.00000
    137      -9.5248      1.00000
    138      -9.4908      1.00000
    139      -9.4775      1.00000
    140      -9.4318      1.00000
    141      -9.2400      1.00000
    142      -9.2229      1.00000
    143      -9.1888      1.00000
    144      -9.1002      1.00000
    145      -9.0763      1.00000
    146      -9.0343      1.00000
    147      -8.7203      1.00000
    148      -8.6574      1.00000
    149      -8.6478      1.00000
    150      -8.5227      1.00000
    151      -8.4457      1.00000
    152      -8.4038      1.00000
    153      -8.2811      1.00000
    154      -8.2427      1.00000
    155      -8.2225      1.00000
    156      -8.1668      1.00000
    157      -8.1344      1.00000
    158      -8.1018      1.00000
    159      -8.0699      1.00000
    160      -8.0451      1.00000
    161      -8.0146      1.00000
    162      -7.9779      1.00000
    163      -7.9371      1.00000
    164      -7.8797      1.00000
    165      -7.6955      1.00000
    166      -7.6417      1.00000
    167      -7.6174      1.00000
    168      -7.5768      1.00000
    169      -7.5443      1.00000
    170      -7.4168      1.00000
    171      -7.3771      1.00000
    172      -7.3419      1.00000
    173      -7.3239      1.00000
    174      -7.2563      1.00000
    175      -7.1798      1.00000
    176      -7.1641      1.00000
    177      -7.0945      1.00000
    178      -7.0796      1.00000
    179      -7.0227      1.00000
    180      -6.9858      1.00000
    181      -6.9532      1.00000
    182      -6.9354      1.00000
    183      -6.7282      1.00000
    184      -6.4676      1.00000
    185      -6.4482      1.00000
    186      -6.3901      1.00000
    187      -6.3367      1.00000
    188      -6.2732      1.00000
    189      -6.2066      1.00000
    190      -6.1432      1.00000
    191      -6.0862      1.00000
    192      -6.0572      1.00000
    193      -6.0305      1.00000
    194      -6.0184      1.00000
    195      -6.0030      1.00000
    196      -5.9832      1.00000
    197      -5.9606      1.00000
    198      -5.9404      1.00000
    199      -5.9137      1.00000
    200      -5.8952      1.00000
    201      -5.8703      1.00000
    202      -5.8582      1.00000
    203      -5.8498      1.00000
    204      -5.8163      1.00000
    205      -5.7708      1.00000
    206      -5.7236      1.00000
    207      -5.7080      1.00000
    208      -5.6818      1.00000
    209      -5.6679      1.00000
    210      -5.6446      1.00000
    211      -5.6007      1.00000
    212      -5.5710      1.00000
    213      -5.5305      1.00000
    214      -5.4918      1.00000
    215      -5.4796      1.00000
    216      -5.4561      1.00000
    217      -5.4343      1.00000
    218      -5.4185      1.00000
    219      -5.3737      1.00000
    220      -5.3474      1.00000
    221      -5.3148      1.00000
    222      -5.2622      1.00000
    223      -5.2331      1.00000
    224      -5.1102      1.00000
    225      -5.0781      1.00000
    226      -5.0449      1.00000
    227      -4.9890      1.00000
    228      -4.9465      1.00000
    229      -4.9264      1.00000
    230      -4.9138      1.00000
    231      -4.8988      1.00000
    232      -4.8562      1.00000
    233      -4.8444      1.00000
    234      -4.8049      1.00000
    235      -4.7675      1.00000
    236      -4.7435      1.00000
    237      -4.7238      1.00000
    238      -4.7083      1.00000
    239      -4.6748      1.00000
    240      -4.6552      1.00000
    241      -4.6199      1.00000
    242      -4.5750      1.00000
    243      -4.5511      1.00000
    244      -4.5025      1.00000
    245      -4.4843      1.00000
    246      -4.4616      1.00000
    247      -4.4245      1.00000
    248      -4.3985      1.00000
    249      -4.3777      1.00000
    250      -4.3433      1.00000
    251      -4.3079      1.00000
    252      -4.2882      1.00000
    253      -4.2238      1.00000
    254      -3.9855      1.00000
    255      -3.9737      1.00000
    256      -3.9664      1.00000
    257      -3.9197      1.00000
    258      -3.9130      1.00000
    259      -3.9037      1.00000
    260      -3.8401      1.00000
    261      -3.8190      1.00000
    262      -3.8075      1.00000
    263      -3.7838      1.00000
    264      -3.7712      1.00000
    265      -3.7276      1.00000
    266      -3.6862      1.00000
    267      -3.6538      1.00000
    268      -3.6071      1.00000
    269      -3.5434      1.00000
    270      -3.4774      1.00000
    271      -3.4649      1.00000
    272      -3.4287      1.00000
    273      -3.4039      1.00000
    274      -3.3645      1.00000
    275      -3.3374      1.00000
    276      -3.3038      1.00000
    277      -3.2243      1.00000
    278      -3.1387      1.00000
    279      -3.0938      1.00000
    280      -3.0581      1.00000
    281      -3.0037      1.00000
    282      -2.9296      1.00000
    283      -2.9065      1.00000
    284      -2.8101      1.00000
    285      -2.7414      1.00000
    286      -2.6899      1.00000
    287      -2.6752      1.00000
    288      -2.5563      1.00000
    289      -2.4238      1.00000
    290      -2.3642      1.00000
    291      -2.2674      1.00000
    292      -2.1512      1.00000
    293      -2.0942      1.00000
    294      -2.0030      1.00000
    295      -1.5748      0.00000
    296      -0.4411      0.00000
    297      -0.3883      0.00000
    298      -0.2974      0.00000
    299      -0.2731      0.00000
    300      -0.2012      0.00000
    301      -0.1298      0.00000
    302      -0.0564      0.00000
    303       0.1697      0.00000
    304       0.2138      0.00000
    305       0.2327      0.00000
    306       0.2591      0.00000
    307       0.2959      0.00000
    308       0.3238      0.00000
    309       0.3496      0.00000
    310       0.3614      0.00000
    311       0.4107      0.00000
    312       0.4356      0.00000
    313       0.5459      0.00000
    314       0.5838      0.00000
    315       0.6189      0.00000
    316       0.6519      0.00000
    317       0.6670      0.00000
    318       0.6846      0.00000
    319       0.7297      0.00000
    320       0.7629      0.00000
    321       0.8971      0.00000
    322       0.9032      0.00000
    323       1.0570      0.00000
    324       1.0848      0.00000
    325       1.1117      0.00000
    326       1.1228      0.00000
    327       1.1403      0.00000
    328       1.1491      0.00000
    329       1.1712      0.00000
    330       1.1976      0.00000
    331       1.2271      0.00000
    332       1.2466      0.00000
    333       1.2645      0.00000
    334       1.2817      0.00000
    335       1.3152      0.00000
    336       1.3398      0.00000
    337       1.3970      0.00000
    338       1.4180      0.00000
    339       1.5719      0.00000
    340       1.6361      0.00000
    341       1.6780      0.00000
    342       1.7346      0.00000
    343       1.8182      0.00000
    344       1.9108      0.00000
    345       1.9790      0.00000
    346       2.0226      0.00000
    347       2.1389      0.00000
    348       2.1827      0.00000
    349       2.2942      0.00000
    350       2.3919      0.00000
    351       2.4490      0.00000
    352       2.5041      0.00000
    353       2.5401      0.00000
    354       2.5581      0.00000
    355       2.6177      0.00000
    356       2.6591      0.00000
    357       2.7094      0.00000
    358       2.7386      0.00000
    359       2.8023      0.00000
    360       2.8689      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
-49.057  -0.001  -0.010  10.893   0.002   0.004   0.002  -0.009
 -0.001 -49.055   0.018   0.002  10.890  -0.007  -0.001  -0.022
 -0.010   0.018 -49.055   0.004  -0.007  10.892  -0.022  -0.001
 10.893   0.002   0.004   4.329   0.001  -0.001   0.001   0.001
  0.002  10.890  -0.007   0.001   4.328   0.002  -0.000   0.007
  0.004  -0.007  10.892  -0.001   0.002   4.330   0.004  -0.000
  0.002  -0.001  -0.022   0.001  -0.000   0.004  -8.774   0.011
 -0.009  -0.022  -0.001   0.001   0.007  -0.000   0.011  -8.774
  0.013  -0.016  -0.001  -0.003   0.007  -0.001   0.006  -0.017
 -0.001  -0.002  -0.012  -0.000  -0.001   0.002   0.011  -0.007
  0.022  -0.001  -0.001  -0.008   0.001  -0.000  -0.001   0.009
  0.002  -0.001  -0.022   0.001  -0.000   0.004  -9.180   0.011
 -0.009  -0.022  -0.001   0.001   0.006  -0.000   0.011  -9.180
  0.012  -0.015  -0.001  -0.003   0.007  -0.001   0.006  -0.017
 -0.001  -0.002  -0.012  -0.000  -0.001   0.002   0.011  -0.007
  0.021  -0.001  -0.001  -0.007   0.001  -0.000  -0.001   0.009
  0.007   0.004   0.000  -0.001  -0.001   0.000   0.002   0.002
  0.013   0.007   0.000  -0.002  -0.001   0.000   0.004   0.004
 pseudopotential strength for first ion, spin component:           2
-45.879   0.034  -0.004   9.441  -0.014   0.002   0.008  -0.028
  0.034 -45.920   0.009  -0.014   9.458  -0.003  -0.005  -0.027
 -0.004   0.009 -45.904   0.002  -0.003   9.453  -0.043  -0.005
  9.441  -0.014   0.002   4.828   0.004  -0.001  -0.003   0.011
 -0.014   9.458  -0.003   0.004   4.823   0.002   0.002   0.009
  0.002  -0.003   9.453  -0.001   0.002   4.826   0.015   0.002
  0.008  -0.005  -0.043  -0.003   0.002   0.015  -5.913   0.005
 -0.028  -0.027  -0.005   0.011   0.009   0.002   0.005  -5.922
  0.021  -0.003  -0.007  -0.007  -0.000   0.003  -0.000   0.021
 -0.005  -0.008  -0.023   0.002   0.003   0.008   0.012  -0.004
  0.020   0.002  -0.004  -0.007  -0.001   0.001   0.004  -0.024
  0.008  -0.005  -0.043  -0.003   0.002   0.015  -6.358   0.005
 -0.028  -0.027  -0.005   0.011   0.009   0.002   0.005  -6.367
  0.021  -0.003  -0.007  -0.007  -0.000   0.002  -0.000   0.021
 -0.005  -0.008  -0.023   0.002   0.003   0.008   0.012  -0.003
  0.020   0.002  -0.004  -0.006  -0.001   0.001   0.004  -0.024
  0.011   0.006  -0.000  -0.002  -0.001   0.000   0.001  -0.007
  0.022   0.012  -0.000  -0.004  -0.002   0.000   0.002  -0.014
 total augmentation occupancy for first ion, spin component:           1
  1.995   0.000  -0.000  -0.024  -0.001  -0.000   0.002   0.005  -0.003  -0.001  -0.002  -0.002  -0.002   0.002   0.002   0.002
  0.000   1.995   0.000  -0.001  -0.023   0.000  -0.001   0.003  -0.001  -0.001  -0.001   0.001  -0.002  -0.000   0.002   0.000
 -0.000   0.000   1.995  -0.000   0.000  -0.024   0.005  -0.001  -0.001   0.003  -0.001  -0.003   0.001   0.002  -0.002   0.001
 -0.024  -0.001  -0.000   0.100  -0.009  -0.006  -0.066   0.165  -0.052   0.047   0.037   0.059  -0.156   0.047  -0.045  -0.040
 -0.001  -0.023   0.000  -0.009   0.111   0.010   0.033   0.019  -0.138   0.067  -0.043  -0.028  -0.013   0.135  -0.060   0.041
 -0.000   0.000  -0.024  -0.006   0.010   0.110   0.151   0.042   0.061   0.083   0.034  -0.137  -0.038  -0.055  -0.075  -0.031
  0.002  -0.001   0.005  -0.066   0.033   0.151   7.620   0.300  -0.474   2.342   0.081  -5.790  -0.297   0.420  -2.171  -0.053
  0.005   0.003  -0.001   0.165   0.019   0.042   0.300   5.452  -1.531  -0.720   0.378  -0.297  -3.737   1.495   0.685  -0.428
 -0.003  -0.001  -0.001  -0.052  -0.138   0.061  -0.474  -1.531   4.785   0.537  -0.362   0.420   1.495  -3.152  -0.490   0.384
 -0.001  -0.001   0.003   0.047   0.067   0.083   2.342  -0.720   0.537   4.828  -0.315  -2.171   0.685  -0.490  -3.200   0.241
 -0.002  -0.001  -0.001   0.037  -0.043   0.034   0.081   0.378  -0.362  -0.315   3.705  -0.053  -0.427   0.384   0.241  -2.064
 -0.002   0.001  -0.003   0.059  -0.028  -0.137  -5.790  -0.297   0.420  -2.171  -0.053   5.130   0.307  -0.374   2.043   0.034
 -0.002  -0.002   0.001  -0.156  -0.013  -0.038  -0.297  -3.737   1.495   0.685  -0.427   0.307   3.181  -1.506  -0.667   0.491
  0.002  -0.000   0.002   0.047   0.135  -0.055   0.420   1.495  -3.152  -0.490   0.384  -0.374  -1.506   2.662   0.464  -0.420
  0.002   0.002  -0.002  -0.045  -0.060  -0.075  -2.171   0.685  -0.490  -3.200   0.241   2.043  -0.667   0.464   2.692  -0.178
  0.002   0.000   0.001  -0.040   0.041  -0.031  -0.053  -0.428   0.384   0.241  -2.064   0.034   0.491  -0.420  -0.178   1.534
 -0.025  -0.013  -0.000  -0.020  -0.011  -0.000   0.072  -0.152   0.186  -0.119  -0.132  -0.093   0.076  -0.134   0.158   0.133
  0.013   0.007   0.000   0.005   0.003  -0.000   0.009   0.081  -0.064  -0.018   0.015   0.001  -0.069   0.058  -0.000  -0.018
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.000   0.000  -0.011   0.000   0.000   0.002  -0.006   0.003  -0.001  -0.000  -0.002   0.005  -0.002   0.001   0.001
  0.000  -0.003  -0.000   0.000  -0.011  -0.000  -0.001  -0.002   0.003  -0.002   0.001   0.001   0.001  -0.004   0.002  -0.001
  0.000  -0.000  -0.003   0.000  -0.000  -0.011  -0.007  -0.001  -0.002  -0.004  -0.001   0.006   0.001   0.002   0.003   0.001
 -0.011   0.000   0.000   0.014  -0.001  -0.001  -0.022   0.072  -0.027   0.014   0.021   0.009  -0.039   0.016  -0.002  -0.010
  0.000  -0.011  -0.000  -0.001   0.015   0.001   0.014   0.009  -0.061   0.023  -0.015  -0.010  -0.007   0.031  -0.010   0.007
  0.000  -0.000  -0.011  -0.001   0.001   0.015   0.077   0.016   0.023   0.042   0.013  -0.045  -0.007  -0.010  -0.025  -0.005
  0.002  -0.001  -0.007  -0.022   0.014   0.077   5.135   0.182  -0.301   1.312   0.099  -2.814  -0.139   0.223  -0.976  -0.071
 -0.006  -0.002  -0.001   0.072   0.009   0.016   0.182   4.108  -0.850  -0.419   0.172  -0.139  -2.034   0.632   0.315  -0.137
  0.003   0.003  -0.002  -0.027  -0.061   0.023  -0.301  -0.850   3.691   0.366  -0.178   0.223   0.632  -1.731  -0.275   0.132
 -0.001  -0.002  -0.004   0.014   0.023   0.042   1.312  -0.419   0.366   3.573  -0.263  -0.976   0.315  -0.273  -1.653   0.190
 -0.000   0.001  -0.001   0.021  -0.015   0.013   0.099   0.172  -0.178  -0.263   3.109  -0.072  -0.137   0.133   0.192  -1.288
 -0.002   0.001   0.006   0.009  -0.010  -0.045  -2.814  -0.139   0.223  -0.976  -0.072   1.537   0.092  -0.154   0.655   0.051
  0.005   0.001   0.001  -0.039  -0.007  -0.007  -0.139  -2.034   0.632   0.315  -0.137   0.092   0.989  -0.390  -0.211   0.072
 -0.002  -0.004   0.002   0.016   0.031  -0.010   0.223   0.632  -1.731  -0.273   0.133  -0.154  -0.390   0.784   0.187  -0.068
  0.001   0.002   0.003  -0.002  -0.010  -0.025  -0.976   0.315  -0.275  -1.653   0.192   0.655  -0.211   0.187   0.758  -0.135
  0.001  -0.001   0.001  -0.010   0.007  -0.005  -0.071  -0.137   0.132   0.190  -1.288   0.051   0.072  -0.068  -0.135   0.510
  0.003   0.001  -0.000   0.002   0.001   0.000  -0.005  -0.048   0.045   0.010  -0.019   0.004   0.038  -0.033  -0.007   0.013
 -0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.020   0.035  -0.020  -0.036  -0.005  -0.012  -0.024   0.013   0.022   0.005


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.199   6.179   4.940  11.317
  2        0.197   6.176   4.938  11.311
  3        0.197   6.176   4.938  11.311
  4        0.202   6.184   4.944  11.329
  5        0.210   6.192   4.939  11.341
  6        0.211   6.192   4.940  11.342
  7        0.253   6.215   4.945  11.413
  8        0.254   6.215   4.944  11.413
  9        0.251   6.211   4.944  11.406
 10        0.255   6.218   4.948  11.421
 11        0.255   6.217   4.947  11.419
 12        0.331   6.365   5.057  11.753
 13        0.640   0.047   0.000   0.687
 14        0.639   0.048   0.000   0.687
 15        0.640   0.047   0.000   0.687
 16        0.640   0.047   0.000   0.687
 17        0.640   0.047   0.000   0.687
 18        0.635   0.049   0.000   0.684
 19        0.640   0.047   0.000   0.687
 20        0.640   0.047   0.000   0.687
 21        0.640   0.047   0.000   0.687
 22        0.640   0.047   0.000   0.687
 23        0.640   0.047   0.000   0.687
 24        0.640   0.047   0.000   0.687
 25        0.636   0.046   0.000   0.681
 26        0.641   0.043   0.000   0.684
 27        0.641   0.043   0.000   0.684
 28        0.640   0.044   0.000   0.684
 29        0.864   1.773   0.000   2.637
 30        0.865   1.695   0.000   2.560
 31        0.873   1.766   0.000   2.639
 32        0.854   1.707   0.000   2.560
 33        0.863   1.770   0.000   2.632
 34        0.865   1.693   0.000   2.558
 35        0.873   1.756   0.000   2.629
 36        0.854   1.702   0.000   2.555
 37        0.863   1.768   0.000   2.631
 38        0.864   1.690   0.000   2.553
 39        0.873   1.766   0.000   2.639
 40        0.852   1.699   0.000   2.550
 41        0.863   1.768   0.000   2.631
 42        0.864   1.690   0.000   2.554
 43        0.873   1.766   0.000   2.638
 44        0.852   1.701   0.000   2.553
 45        0.864   1.774   0.000   2.638
 46        0.865   1.696   0.000   2.561
 47        0.873   1.767   0.000   2.640
 48        0.854   1.707   0.000   2.560
 49        0.863   1.768   0.000   2.631
 50        0.865   1.692   0.000   2.557
 51        0.872   1.759   0.000   2.631
 52        0.853   1.702   0.000   2.556
 53        0.864   1.774   0.000   2.639
 54        0.865   1.696   0.000   2.562
 55        0.873   1.766   0.000   2.639
 56        0.853   1.708   0.000   2.561
 57        0.865   1.773   0.000   2.639
 58        0.866   1.697   0.000   2.563
 59        0.872   1.768   0.000   2.640
 60        0.853   1.706   0.000   2.558
 61        0.860   1.757   0.000   2.617
 62        0.862   1.683   0.000   2.544
 63        0.870   1.758   0.000   2.629
 64        0.853   1.707   0.000   2.560
 65        0.861   1.762   0.000   2.623
 66        0.863   1.685   0.000   2.548
 67        0.871   1.760   0.000   2.631
 68        0.853   1.706   0.000   2.559
 69        0.864   1.775   0.000   2.639
 70        0.865   1.696   0.000   2.561
 71        0.873   1.766   0.000   2.639
 72        0.854   1.708   0.000   2.562
 73        0.866   1.773   0.000   2.639
 74        0.866   1.697   0.000   2.563
 75        0.872   1.768   0.000   2.640
 76        0.853   1.705   0.000   2.557
 77        0.841   1.808   0.000   2.648
 78        1.326   2.425   0.000   3.751
 79        1.325   2.421   0.000   3.746
 80        1.325   2.422   0.000   3.747
 81        1.326   2.423   0.000   3.749
 82        1.327   2.424   0.000   3.751
 83        1.325   2.422   0.000   3.747
 84        1.327   2.424   0.000   3.750
 85        1.335   2.396   0.000   3.732
 86        1.326   2.430   0.000   3.756
 87        1.326   2.429   0.000   3.755
 88        1.327   2.424   0.000   3.751
 89        1.333   2.407   0.000   3.740
 90        1.567   3.569   0.000   5.136
 91        1.576   3.574   0.000   5.150
 92        1.567   3.567   0.000   5.134
 93        1.576   3.573   0.000   5.149
 94        1.567   3.567   0.000   5.134
 95        1.576   3.567   0.000   5.144
 96        1.567   3.567   0.000   5.134
 97        1.577   3.567   0.000   5.144
 98        1.568   3.569   0.000   5.137
 99        1.576   3.574   0.000   5.150
100        1.567   3.568   0.000   5.134
101        1.576   3.572   0.000   5.148
102        1.567   3.569   0.000   5.136
103        1.578   3.572   0.000   5.149
104        1.568   3.569   0.000   5.136
105        1.577   3.574   0.000   5.151
106        1.567   3.546   0.000   5.113
107        1.577   3.573   0.000   5.150
108        1.567   3.549   0.000   5.116
109        1.578   3.572   0.000   5.150
110        1.567   3.569   0.000   5.136
111        1.577   3.573   0.000   5.150
112        1.568   3.567   0.000   5.136
113        1.577   3.573   0.000   5.150
114        1.607   3.303   0.000   4.910
------------------------------------------------
tot      110.591 278.249  59.423 448.262
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.026   4.286   4.335
  2        0.023   0.026   4.289   4.338
  3        0.023   0.026   4.289   4.337
  4        0.023   0.026   4.274   4.323
  5        0.024   0.027   4.246   4.296
  6        0.025   0.026   4.256   4.307
  7       -0.041  -0.052  -4.136  -4.229
  8       -0.041  -0.052  -4.137  -4.230
  9       -0.041  -0.050  -4.135  -4.226
 10       -0.041  -0.052  -4.122  -4.216
 11       -0.042  -0.052  -4.126  -4.219
 12       -0.035  -0.031  -2.480  -2.547
 13        0.000   0.000   0.000   0.000
 14       -0.000  -0.000   0.000  -0.001
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.001
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000  -0.003   0.000  -0.003
 30        0.002   0.013   0.000   0.014
 31        0.000  -0.002   0.000  -0.002
 32       -0.002  -0.006   0.000  -0.008
 33       -0.000  -0.005   0.000  -0.006
 34        0.002   0.012   0.000   0.013
 35       -0.000   0.004   0.000   0.004
 36       -0.001   0.000   0.000  -0.001
 37        0.000  -0.002   0.000  -0.002
 38        0.002   0.012   0.000   0.014
 39        0.000  -0.002   0.000  -0.002
 40       -0.002  -0.006   0.000  -0.008
 41        0.000  -0.002   0.000  -0.002
 42        0.002   0.012   0.000   0.014
 43        0.000  -0.002   0.000  -0.002
 44       -0.002  -0.006   0.000  -0.008
 45        0.000  -0.003   0.000  -0.003
 46        0.002   0.013   0.000   0.014
 47        0.000  -0.002   0.000  -0.002
 48       -0.002  -0.006   0.000  -0.008
 49        0.000  -0.003   0.000  -0.003
 50        0.002   0.012   0.000   0.013
 51       -0.000   0.000   0.000   0.000
 52       -0.002  -0.003   0.000  -0.005
 53        0.000  -0.003   0.000  -0.002
 54        0.002   0.013   0.000   0.014
 55        0.000  -0.002   0.000  -0.002
 56       -0.002  -0.007   0.000  -0.008
 57        0.000   0.002   0.000   0.002
 58        0.002   0.013   0.000   0.015
 59       -0.000  -0.004   0.000  -0.004
 60        0.000  -0.002   0.000  -0.002
 61        0.000  -0.001   0.000  -0.001
 62        0.001   0.013   0.000   0.014
 63        0.000  -0.001   0.000  -0.001
 64       -0.001  -0.005   0.000  -0.006
 65        0.000  -0.001   0.000  -0.000
 66        0.001   0.011   0.000   0.012
 67        0.000  -0.001   0.000  -0.001
 68       -0.002  -0.005   0.000  -0.007
 69        0.000  -0.003   0.000  -0.003
 70        0.002   0.013   0.000   0.014
 71        0.000  -0.002   0.000  -0.002
 72       -0.002  -0.006   0.000  -0.008
 73        0.000   0.000   0.000   0.001
 74        0.002   0.013   0.000   0.014
 75        0.000  -0.002   0.000  -0.002
 76       -0.000  -0.002   0.000  -0.002
 77        0.000   0.002   0.000   0.002
 78        0.002   0.004   0.000   0.007
 79        0.002   0.004   0.000   0.006
 80        0.002   0.005   0.000   0.007
 81        0.002   0.005   0.000   0.008
 82        0.002   0.004   0.000   0.006
 83        0.002   0.003   0.000   0.005
 84        0.002   0.005   0.000   0.007
 85        0.001   0.008   0.000   0.009
 86        0.002   0.003   0.000   0.005
 87        0.002   0.005   0.000   0.007
 88        0.002   0.005   0.000   0.007
 89        0.003   0.022   0.000   0.025
 90        0.001  -0.014   0.000  -0.014
 91        0.005   0.026   0.000   0.031
 92        0.001  -0.015   0.000  -0.014
 93        0.005   0.026   0.000   0.031
 94        0.001  -0.013   0.000  -0.012
 95        0.005   0.026   0.000   0.031
 96        0.001  -0.013   0.000  -0.012
 97        0.005   0.026   0.000   0.031
 98        0.001  -0.014   0.000  -0.014
 99        0.005   0.026   0.000   0.031
100        0.001  -0.015   0.000  -0.014
101        0.005   0.026   0.000   0.031
102        0.001  -0.014   0.000  -0.013
103        0.006   0.030   0.000   0.035
104        0.001  -0.015   0.000  -0.014
105        0.005   0.027   0.000   0.032
106        0.004   0.026   0.000   0.031
107        0.005   0.026   0.000   0.031
108        0.003   0.026   0.000   0.029
109        0.005   0.024   0.000   0.029
110        0.001  -0.014   0.000  -0.014
111        0.006   0.030   0.000   0.036
112        0.001  -0.015   0.000  -0.014
113        0.005   0.027   0.000   0.032
114       -0.001  -0.066   0.000  -0.067
------------------------------------------------
tot        0.006   0.157   2.503   2.666
 
    FORLOC:  cpu time    0.0783: real time    0.0783
    FORNL :  cpu time   22.2921: real time   22.3320
    STRESS:  cpu time   26.3327: real time   26.3714
    FORCOR:  cpu time    0.5809: real time    0.5810
    OFIELD:  cpu time    0.0015: 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)  -10.51853

 E6    (eV) :    -6.8954
 E8    (eV) :    -3.6231
 % E8        : 34.44
    FORVDW:  cpu time    0.6181: real time    0.6191

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   553.93066   553.93066   553.93066
  Ewald   52799.70660 -8591.76594-12444.07008   -15.68321  2757.17047   145.99547
  Hartree 62070.36499  6833.02794  3302.78937   -25.28856  2572.79073   118.88061
  E(xc)   -2721.43287 -2736.48655 -2737.41087     0.03467     0.39172     0.14440
  Local  ************ -6006.31580  1367.35676    43.15719 -5322.40794  -268.96225
  n-local  -410.00415  -378.22276  -380.65770     1.50378     1.79296    -2.17590
  augment  1118.93867  1121.02615  1122.97520    -1.38223    -1.98043     2.51670
  Kinetic  8888.11286  9205.53886  9217.30718    -3.32139    -8.70119     5.16531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.23429    -6.51075    -6.42492     0.02390    -0.05334    -0.04376
  -------------------------------------------------------------------------------------
  Total      -0.78067    -5.77819    -4.20440    -0.95586    -0.99702     1.52058
  in kB      -0.38638    -2.85982    -2.08090    -0.47309    -0.49346     0.75258
  external pressure =       -1.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3237.16
      direct lattice vectors                 reciprocal lattice vectors
    14.882100000  0.000000000  0.000000000     0.067194818  0.021034399  0.036437684
    -4.961281311 15.848914822  0.000000000     0.000000000  0.063095803  0.036438451
    -4.961281311 -7.926100548 13.724614062     0.000000000  0.000000000  0.072861794

  length of vectors
    14.882100000 16.607300000 16.607300000     0.079279848  0.072861794  0.072861794


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.144E+02 0.112E+03 0.233E+02   -.144E+02 -.113E+03 -.240E+02   0.100E-01 0.126E+01 0.675E+00
   -.264E+02 -.162E+03 0.635E+02   0.261E+02 0.163E+03 -.643E+02   0.346E+00 -.977E+00 0.703E+00
   0.166E+02 -.149E+02 -.178E+03   -.163E+02 0.148E+02 0.179E+03   -.281E+00 0.152E+00 -.126E+01
   -.523E+01 -.113E+03 -.660E+02   0.532E+01 0.115E+03 0.669E+02   -.858E-01 -.142E+01 -.841E+00
   -.722E+00 0.210E+03 -.304E+02   0.944E+00 -.211E+03 0.318E+02   -.220E+00 0.131E+01 -.138E+01
   0.446E+01 0.911E+02 0.149E+03   -.461E+01 -.904E+02 -.151E+03   0.158E+00 -.675E+00 0.121E+01
   0.214E+02 -.747E+03 0.405E+03   -.213E+02 0.747E+03 -.405E+03   -.111E+00 0.501E+00 -.114E+00
   -.777E+01 -.107E+02 -.865E+03   0.769E+01 0.106E+02 0.865E+03   0.732E-01 0.107E+00 0.523E+00
   -.115E+02 0.703E+03 0.405E+03   0.115E+02 -.703E+03 -.404E+03   -.214E-01 0.272E-01 -.144E+00
   0.552E+01 0.761E+03 -.408E+03   -.567E+01 -.760E+03 0.408E+03   0.144E+00 -.794E+00 -.106E+00
   -.174E+02 0.338E+02 0.870E+03   0.175E+02 -.335E+02 -.870E+03   -.162E+00 -.333E+00 -.478E+00
   0.637E+02 -.325E+03 -.244E+03   -.631E+02 0.330E+03 0.245E+03   -.596E+00 -.475E+01 -.151E+01
   0.580E+02 -.594E+02 -.294E+01   -.633E+02 0.618E+02 0.186E+01   0.531E+01 -.235E+01 0.108E+01
   0.495E+02 0.335E+02 -.727E+02   -.549E+02 -.338E+02 0.753E+02   0.542E+01 0.345E+00 -.253E+01
   0.570E+02 0.285E+02 0.520E+02   -.623E+02 -.306E+02 -.536E+02   0.527E+01 0.211E+01 0.160E+01
   -.581E+02 0.603E+02 -.676E+00   0.634E+02 -.628E+02 -.342E+00   -.529E+01 0.242E+01 0.101E+01
   -.586E+02 -.337E+02 -.507E+02   0.640E+02 0.340E+02 0.533E+02   -.531E+01 -.257E+00 -.258E+01
   -.380E+02 -.390E+02 0.510E+02   0.435E+02 0.410E+02 -.527E+02   -.544E+01 -.196E+01 0.165E+01
   -.586E+02 0.596E+02 0.297E+01   0.639E+02 -.619E+02 -.190E+01   -.533E+01 0.230E+01 -.107E+01
   -.624E+02 -.336E+02 0.495E+02   0.677E+02 0.340E+02 -.521E+02   -.526E+01 -.366E+00 0.265E+01
   -.578E+02 -.254E+02 -.575E+02   0.631E+02 0.274E+02 0.590E+02   -.531E+01 -.206E+01 -.154E+01
   0.592E+02 -.595E+02 0.697E+01   -.645E+02 0.619E+02 -.599E+01   0.533E+01 -.233E+01 -.988E+00
   0.595E+02 0.307E+02 0.502E+02   -.649E+02 -.309E+02 -.528E+02   0.532E+01 0.249E+00 0.254E+01
   0.593E+02 0.273E+02 -.564E+02   -.646E+02 -.293E+02 0.581E+02   0.527E+01 0.206E+01 -.165E+01
   0.994E+01 -.476E+01 0.429E+02   -.115E+02 -.369E-01 -.406E+02   0.161E+01 0.482E+01 -.236E+01
   0.291E+02 -.400E+02 0.100E+03   -.324E+02 0.412E+02 -.104E+03   0.328E+01 -.119E+01 0.424E+01
   -.499E+02 -.283E+02 0.817E+02   0.551E+02 0.278E+02 -.835E+02   -.517E+01 0.485E+00 0.176E+01
   -.351E+00 -.506E+02 0.450E+02   0.216E-01 0.546E+02 -.413E+02   0.332E+00 -.402E+01 -.377E+01
   0.155E+02 -.140E+02 -.104E+03   -.154E+02 0.137E+02 0.104E+03   -.119E+00 0.300E+00 -.711E+00
   -.218E+02 -.325E+02 -.249E+03   0.244E+02 0.313E+02 0.254E+03   -.252E+01 0.117E+01 -.521E+01
   0.110E+03 -.115E+03 -.129E+02   -.112E+03 0.116E+03 0.128E+02   0.213E+01 -.494E+00 0.169E+00
   -.479E+02 0.868E+02 -.648E+02   0.479E+02 -.856E+02 0.659E+02   -.217E-01 -.124E+01 -.106E+01
   -.203E+02 0.971E+02 -.873E+01   0.202E+02 -.978E+02 0.821E+01   0.424E-01 0.665E+00 0.525E+00
   -.438E+02 0.223E+03 0.535E+02   0.464E+02 -.228E+03 -.570E+02   -.253E+01 0.414E+01 0.350E+01
   0.589E+02 0.806E+02 -.161E+03   -.616E+02 -.808E+02 0.162E+03   0.264E+01 0.184E+00 -.721E+00
   -.813E+02 0.650E+01 0.823E+02   0.812E+02 -.813E+01 -.818E+02   0.157E+00 0.165E+01 -.503E+00
   0.131E+02 -.783E+02 0.529E+02   -.130E+02 0.791E+02 -.529E+02   -.169E+00 -.706E+00 0.276E-01
   -.264E+02 -.201E+03 0.144E+03   0.288E+02 0.206E+03 -.145E+03   -.244E+01 -.509E+01 0.148E+01
   0.107E+03 0.484E+02 0.983E+02   -.109E+03 -.488E+02 -.986E+02   0.207E+01 0.447E+00 0.285E+00
   -.504E+02 -.950E+02 -.539E+02   0.505E+02 0.954E+02 0.523E+02   -.196E-01 -.385E+00 0.162E+01
   -.157E+02 0.127E+02 -.933E+02   0.156E+02 -.124E+02 0.939E+02   0.139E+00 -.286E+00 -.623E+00
   0.228E+02 0.279E+02 -.246E+03   -.252E+02 -.267E+02 0.251E+03   0.243E+01 -.119E+01 -.514E+01
   -.110E+03 0.116E+03 -.466E+01   0.112E+03 -.116E+03 0.444E+01   -.207E+01 0.487E+00 0.223E+00
   0.497E+02 -.885E+02 -.540E+02   -.497E+02 0.873E+02 0.551E+02   0.751E-02 0.122E+01 -.108E+01
   -.157E+02 -.104E+03 0.345E+02   0.156E+02 0.104E+03 -.351E+02   0.124E+00 -.465E+00 0.626E+00
   0.211E+02 -.236E+03 0.883E+02   -.237E+02 0.240E+03 -.919E+02   0.254E+01 -.391E+01 0.363E+01
   -.112E+03 -.754E+02 -.963E+02   0.114E+03 0.755E+02 0.968E+02   -.214E+01 -.112E+00 -.504E+00
   0.504E+02 -.216E+02 0.102E+03   -.504E+02 0.232E+02 -.102E+03   0.317E-01 -.154E+01 -.534E+00
   0.141E+02 0.648E+02 0.585E+02   -.141E+02 -.656E+02 -.588E+02   -.545E-01 0.817E+00 0.352E+00
   0.472E+02 0.180E+03 0.141E+03   -.498E+02 -.185E+03 -.143E+03   0.254E+01 0.511E+01 0.184E+01
   -.518E+02 -.695E+02 0.105E+03   0.546E+02 0.703E+02 -.106E+03   -.278E+01 -.735E+00 0.711E+00
   0.660E+02 0.886E+02 -.529E+02   -.659E+02 -.890E+02 0.512E+02   -.155E+00 0.401E+00 0.168E+01
   -.123E+02 0.150E+02 0.104E+03   0.122E+02 -.146E+02 -.105E+03   0.139E+00 -.306E+00 0.767E+00
   0.267E+02 0.358E+02 0.250E+03   -.292E+02 -.346E+02 -.255E+03   0.248E+01 -.122E+01 0.526E+01
   -.109E+03 0.116E+03 0.137E+02   0.111E+03 -.116E+03 -.136E+02   -.214E+01 0.449E+00 -.115E+00
   0.507E+02 -.867E+02 0.645E+02   -.507E+02 0.854E+02 -.657E+02   0.417E-02 0.125E+01 0.117E+01
   -.482E+02 -.831E+02 -.546E+02   0.479E+02 0.838E+02 0.552E+02   0.352E+00 -.685E+00 -.624E+00
   0.356E+01 -.218E+03 -.964E+02   -.613E+01 0.222E+03 0.100E+03   0.256E+01 -.396E+01 -.381E+01
   -.138E+03 -.688E+02 0.803E+02   0.140E+03 0.690E+02 -.808E+02   -.214E+01 -.170E+00 0.487E+00
   -.376E+01 0.187E+02 -.150E+03   0.336E+01 -.171E+02 0.150E+03   0.395E+00 -.173E+01 0.423E+00
   -.828E+01 0.783E+02 -.832E+02   0.813E+01 -.790E+02 0.835E+02   0.145E+00 0.638E+00 -.343E+00
   0.382E+02 0.206E+03 -.165E+03   -.410E+02 -.211E+03 0.167E+03   0.278E+01 0.467E+01 -.190E+01
   -.105E+03 -.421E+02 -.124E+03   0.107E+03 0.425E+02 0.124E+03   -.212E+01 -.357E+00 -.364E+00
   0.464E+02 0.101E+03 0.335E+02   -.462E+02 -.101E+03 -.317E+02   -.191E+00 0.456E+00 -.173E+01
   0.108E+02 -.185E+02 0.113E+03   -.106E+02 0.183E+02 -.114E+03   -.217E+00 0.117E+00 0.874E+00
   -.301E+02 -.227E+02 0.262E+03   0.327E+02 0.218E+02 -.267E+03   -.258E+01 0.927E+00 0.528E+01
   0.108E+03 -.118E+03 0.276E+02   -.111E+03 0.118E+03 -.275E+02   0.213E+01 -.501E+00 -.581E-01
   -.489E+02 0.874E+02 0.731E+02   0.489E+02 -.862E+02 -.743E+02   0.796E-01 -.126E+01 0.125E+01
   0.128E+02 0.937E+02 -.396E+02   -.126E+02 -.942E+02 0.402E+02   -.142E+00 0.539E+00 -.652E+00
   -.267E+02 0.234E+03 -.932E+02   0.292E+02 -.238E+03 0.969E+02   -.251E+01 0.399E+01 -.366E+01
   0.112E+03 0.626E+02 0.925E+02   -.114E+03 -.627E+02 -.929E+02   0.214E+01 0.143E+00 0.447E+00
   -.517E+02 0.739E+01 -.109E+03   0.518E+02 -.898E+01 0.108E+03   -.161E-01 0.161E+01 0.497E+00
   0.356E+02 -.793E+02 -.705E+02   -.352E+02 0.802E+02 0.707E+02   -.365E+00 -.832E+00 -.239E+00
   -.121E+02 -.190E+03 -.158E+03   0.147E+02 0.195E+03 0.159E+03   -.257E+01 -.519E+01 -.159E+01
   0.123E+03 0.435E+02 -.117E+03   -.126E+03 -.439E+02 0.117E+03   0.213E+01 0.308E+00 -.351E+00
   -.168E+01 -.100E+03 0.496E+02   0.210E+01 0.101E+03 -.479E+02   -.415E+00 -.579E+00 -.171E+01
   -.940E+01 -.121E+03 0.271E+03   0.918E+01 0.121E+03 -.271E+03   0.221E+00 0.394E+00 -.407E+00
   0.192E+02 0.421E+03 -.286E+03   -.173E+02 -.426E+03 0.283E+03   -.190E+01 0.542E+01 0.322E+01
   -.119E+02 0.153E+02 0.482E+03   0.137E+02 -.980E+01 -.485E+03   -.186E+01 -.562E+01 0.334E+01
   0.118E+02 -.441E+03 -.236E+03   -.976E+01 0.441E+03 0.243E+03   -.207E+01 0.198E+00 -.645E+01
   -.131E+02 -.424E+03 -.262E+03   0.111E+02 0.430E+03 0.259E+03   0.201E+01 -.543E+01 0.335E+01
   -.429E+01 -.500E+02 0.486E+03   0.243E+01 0.446E+02 -.489E+03   0.190E+01 0.549E+01 0.312E+01
   -.645E+01 0.438E+03 -.238E+03   0.457E+01 -.438E+03 0.244E+03   0.191E+01 -.125E-01 -.650E+01
   -.205E+02 -.424E+03 0.276E+03   0.186E+02 0.430E+03 -.273E+03   0.189E+01 -.548E+01 -.328E+01
   -.607E+02 0.593E+02 -.540E+03   0.589E+02 -.653E+02 0.543E+03   0.184E+01 0.619E+01 -.279E+01
   -.214E+02 0.465E+03 0.235E+03   0.197E+02 -.466E+03 -.241E+03   0.175E+01 0.210E+00 0.619E+01
   0.204E+02 0.438E+03 0.287E+03   -.186E+02 -.443E+03 -.284E+03   -.179E+01 0.546E+01 -.303E+01
   0.157E+02 0.221E+02 -.509E+03   -.139E+02 -.167E+02 0.512E+03   -.192E+01 -.552E+01 -.311E+01
   0.952E+02 -.405E+03 0.274E+03   -.939E+02 0.404E+03 -.281E+03   -.129E+01 0.102E+01 0.701E+01
   -.948E+02 -.325E+03 -.251E+03   0.120E+03 0.343E+03 0.231E+03   -.252E+02 -.185E+02 0.200E+02
   0.143E+03 0.714E+02 -.379E+03   -.185E+03 -.833E+02 0.384E+03   0.426E+02 0.119E+02 -.441E+01
   -.122E+03 0.358E+03 -.184E+03   0.147E+03 -.349E+03 0.209E+03   -.252E+02 -.864E+01 -.253E+02
   0.126E+03 0.269E+03 0.177E+03   -.169E+03 -.267E+03 -.190E+03   0.426E+02 -.201E+01 0.131E+02
   -.916E+02 -.586E+02 0.396E+03   0.116E+03 0.321E+02 -.403E+03   -.244E+02 0.265E+02 0.675E+01
   0.141E+03 -.360E+03 0.117E+03   -.185E+03 0.369E+03 -.108E+03   0.433E+02 -.902E+01 -.841E+01
   0.854E+02 0.315E+03 -.251E+03   -.110E+03 -.334E+03 0.231E+03   0.244E+02 0.190E+02 0.196E+02
   -.146E+03 -.790E+02 -.370E+03   0.189E+03 0.913E+02 0.374E+03   -.432E+02 -.122E+02 -.371E+01
   0.983E+02 -.379E+03 -.169E+03   -.124E+03 0.370E+03 0.195E+03   0.252E+02 0.805E+01 -.261E+02
   -.147E+03 -.299E+03 0.242E+03   0.189E+03 0.297E+03 -.254E+03   -.425E+02 0.211E+01 0.126E+02
   0.124E+03 0.355E+02 0.385E+03   -.148E+03 -.924E+01 -.391E+03   0.249E+02 -.263E+02 0.561E+01
   -.108E+03 0.337E+03 0.850E+02   0.151E+03 -.347E+03 -.762E+02   -.425E+02 0.106E+02 -.882E+01
   0.943E+02 0.336E+03 0.254E+03   -.119E+03 -.355E+03 -.235E+03   0.244E+02 0.194E+02 -.191E+02
   -.136E+03 -.674E+02 0.384E+03   0.180E+03 0.804E+02 -.387E+03   -.431E+02 -.130E+02 0.373E+01
   0.680E+02 -.364E+03 0.180E+03   -.925E+02 0.358E+03 -.207E+03   0.244E+02 0.587E+01 0.269E+02
   -.154E+03 -.274E+03 -.262E+03   0.197E+03 0.271E+03 0.275E+03   -.428E+02 0.334E+01 -.132E+02
   0.104E+03 0.665E+02 -.399E+03   -.128E+03 -.382E+02 0.404E+03   0.233E+02 -.283E+02 -.574E+01
   -.123E+03 0.401E+03 -.107E+03   0.165E+03 -.414E+03 0.968E+02   -.417E+02 0.129E+02 0.101E+02
   -.110E+03 -.272E+03 0.284E+03   0.135E+03 0.290E+03 -.266E+03   -.253E+02 -.183E+02 -.179E+02
   0.141E+03 0.119E+03 0.391E+03   -.183E+03 -.134E+03 -.395E+03   0.427E+02 0.152E+02 0.442E+01
   -.986E+02 0.388E+03 0.168E+03   0.123E+03 -.381E+03 -.194E+03   -.245E+02 -.703E+01 0.264E+02
   0.136E+03 0.301E+03 -.255E+03   -.179E+03 -.298E+03 0.268E+03   0.428E+02 -.309E+01 -.134E+02
   -.859E+02 -.280E+02 -.432E+03   0.111E+03 0.153E+01 0.440E+03   -.248E+02 0.264E+02 -.858E+01
   0.143E+03 -.365E+03 -.113E+03   -.185E+03 0.375E+03 0.103E+03   0.424E+02 -.103E+02 0.102E+02
   -.304E+01 -.471E+03 -.156E+03   0.530E+01 0.495E+03 0.165E+03   -.226E+01 -.245E+02 -.955E+01
 -----------------------------------------------------------------------------------------------
   0.483E+01 0.242E+02 0.667E+01   0.610E-12 -.909E-12 -.853E-13   -.484E+01 -.242E+02 -.666E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23770     -0.24979      9.01036        -0.000210     -0.005606     -0.001315
      6.20711      0.18236      9.04106        -0.009273      0.001703      0.008564
     -3.72195      0.01250      9.35438         0.003472      0.008385      0.003944
      3.71533      8.06190      4.65939         0.001976      0.001289     -0.000280
     -1.20428      7.73619      4.66580        -0.000717     -0.003264     -0.005250
      8.63050      7.87642      4.39217         0.003506     -0.007901     -0.000732
     -1.23635      1.41076      8.28905         0.005055      0.017564     -0.010186
      3.71907     -0.03266     10.80518        -0.007866     -0.007744      0.014177
      8.68200     -1.40096      8.32840        -0.001316     -0.005900     -0.003438
      6.17815      6.45838      5.39415        -0.000897     -0.012040      0.002860
      1.24695      7.90148      2.90714        -0.005679     -0.000248     -0.010322
     -3.67773      9.59017      5.41920         0.002167     -0.002960     -0.013450
     -2.24103      0.95661     13.29169        -0.011869     -0.008271     -0.000870
      2.75876     -4.22675      7.99078        -0.003083      0.007097      0.009325
      7.71595      3.19217      6.22600        -0.006578     -0.003479      0.019551
     -5.23533     -0.94294     13.36955         0.014795      0.012040     -0.006237
      4.70974      4.06033      7.90565         0.013941     -0.005381     -0.005715
     -0.28730     -3.15190      6.08804         0.006900      0.006865      0.011989
      7.19667      6.94969      0.39393         0.002711     -0.001544      0.003471
      2.23250     11.98471      5.82540         0.011372     -0.009953      0.005328
     -2.72401      4.90106      7.54710         0.000206     -0.004662      0.003769
     10.15002      8.96045      0.43984         0.003543      0.009569     -0.002346
      0.23659      3.79556      5.81202        -0.003069      0.002230     -0.001934
      5.18771     11.03816      7.50663        -0.010638      0.000503     -0.013048
      2.11571     -2.82316      5.02782         0.006232      0.008494      0.000637
      1.77927     -1.64104      3.72246         0.008280      0.007059     -0.000345
      3.46687     -1.97467      4.21745         0.005882      0.011974      0.005742
      2.37036     -1.07838      5.31653         0.000910      0.011447      0.000260
     -0.48503      0.11091     12.39742        -0.003387     -0.006763     -0.005105
     -1.09750      0.31437     11.05855         0.004312     -0.003647     -0.006085
     -1.26282      0.51846     13.48894        -0.010575     -0.011134     -0.004171
      0.79943     -0.44377     12.60371         0.003423     -0.000176     -0.005699
      4.49012     -2.99120      7.68840        -0.001790     -0.001602      0.002861
      3.86981     -1.91656      8.50906         0.001082     -0.004050     -0.004280
      3.73336     -4.16185      7.51177        -0.000684      0.004165      0.004839
      5.76308     -2.85923      7.08578         0.006527     -0.006816      0.011314
      9.45962      2.82873      7.41977         0.001219      0.004357      0.007771
      8.83884      1.55578      7.89618         0.002124      0.000088      0.006926
      8.68874      3.58104      6.52740        -0.005646      0.016546      0.011966
     -4.13949      3.29619      7.79572         0.005246      0.006474      0.002265
      7.90559     -0.09337     12.45184         0.000313      0.015752     -0.002627
      8.53066     -0.30422     11.11156        -0.005858      0.009428     -0.004985
     -6.21034     -0.49166     13.55319         0.010365      0.018837      0.000421
      6.62045      0.46325     12.65923        -0.012281      0.006904      0.001573
      2.95876      2.85719      7.61605         0.002807     -0.010414     -0.004571
      3.57467      1.80228      8.46184        -0.001909     -0.007411     -0.003744
      3.73211      4.00907      7.42688         0.011548     -0.009429     -0.008983
      1.67536      2.75400      7.03144        -0.002480     -0.005094      0.000492
     -2.01591     -2.77821      7.31668         0.000107     -0.000317      0.000084
     -1.38973     -1.52917      7.83013         0.000951     -0.004954     -0.001690
     -1.26322     -3.52459      6.39430        -0.000051      0.003045      0.005614
     11.58943     -3.22343      7.73354        -0.006882      0.005259     -0.011212
      5.43436      7.78175      1.28910         0.001108      0.002017     -0.001099
      6.04762      7.57408      2.62590        -0.006541      0.000348     -0.000053
      6.21470      7.38016      0.19802         0.003431      0.003741     -0.004280
      4.14955      8.33454      1.08321        -0.005146     -0.003984     -0.000157
      0.49918     10.75698      6.12755         0.005974     -0.003740      0.004857
      1.11308      9.72614      5.25392         0.006580     -0.006787      0.011018
      1.26338     11.91497      6.31891         0.010055     -0.013755      0.008498
     -0.76805     10.61479      6.73572        -0.001066     -0.004213      0.003192
     -4.47864      5.27918      6.36645        -0.005380     -0.010427     -0.002685
     -3.83614      6.53600      5.84262        -0.005897      0.013593     -0.007751
     -3.70307      4.51806      7.25835         0.005053     -0.001842     -0.000510
      9.13649      4.78674      5.97339        -0.003721      0.007251      0.008109
     -2.97682      8.13579      1.36260         0.011491     -0.006534     -0.003561
     -3.61906      8.32463      2.70446         0.001134     -0.000385      0.018359
     11.13268      8.52512      0.25694        -0.006634     -0.008489      0.003708
     -1.70331      7.55795      1.14757        -0.001577      0.003931     -0.009203
      1.99365      4.99408      6.09145         0.000402     -0.000972      0.000995
      1.38041      6.05136      5.24807         0.004896     -0.003061      0.002337
      1.21758      3.84449      6.28456        -0.004185     -0.000787      0.005871
      3.27708      5.09610      6.67487         0.007488     -0.003867     -0.003006
      6.92067     10.66546      6.29766        -0.013727     -0.004528     -0.003031
      6.30229      9.39659      5.83515        -0.008300      0.013243     -0.007284
      6.15995     11.42138      7.19704        -0.011740     -0.001707     -0.010338
      8.19042     11.11321      5.86654        -0.001713      0.001334     -0.003000
      2.43277     -1.87901      4.57030         0.005475      0.008118      0.001753
      1.75075     -1.21392     11.32455         0.000533     -0.000562     -0.006005
      6.69806     -1.34779      7.05482        -0.005048     -0.008686      0.006116
     -3.16556      2.52220      9.06095         0.006632     -0.000948     -0.000163
      5.65717      1.18582     11.35854        -0.008618      0.005324     -0.017106
      0.73034      1.25687      7.00516        -0.001563     -0.006376      0.000104
     10.65361     -2.47448      9.04545         0.006647      0.003256     -0.010330
      3.19654      9.09123      2.37073        -0.000104     -0.006501      0.000162
     -1.69631      9.09918      6.67125         0.002907      0.003212     -0.002606
      8.18299      5.46341      4.64644         0.004457      0.019224     -0.006732
     -0.75810      6.76323      2.41437        -0.009743      0.003421      0.013694
      4.22668      6.59027      6.69142        -0.000179     -0.001652     -0.006074
      9.06960     10.28722      4.56109         0.001628      0.006193      0.001372
     -0.36133      0.81569     10.10853        -0.007626     -0.003619     -0.008909
     -2.31879      0.04673     10.92085        -0.010195     -0.008891     -0.004518
      4.60416     -1.31896      9.40712        -0.001365     -0.002304      0.008499
      2.65368     -1.65760      8.32759        -0.002213     -0.006048     -0.001709
      9.56880      0.47420      7.92113        -0.003530      0.001042      0.003675
      7.61829      1.56427      8.19740         0.003062      0.007134      0.017776
      7.80328     -0.82107     10.15937         0.001686      0.004200      0.001248
     -5.13369     -0.02727     10.97080         0.000686      0.019423      0.001212
      2.84111      1.23392      9.37500         0.007492     -0.012413      0.000031
      4.79572      1.54992      8.29577         0.007236     -0.008489     -0.009576
     -2.11621     -0.44630      7.88338        -0.004410      0.002418     -0.011693
     -0.17662     -1.56440      8.15600         0.001033     -0.001615     -0.001948
      5.31756      7.04350      3.56888         0.000493     -0.005399     -0.002764
      7.26068      7.86269      2.77220         0.005752      0.005124     -0.001670
      0.38334      9.19891      4.30964         0.001824     -0.015920      0.000355
      2.32391      9.44600      5.42931        -0.005910     -0.008305      0.010947
     -4.50735      7.65930      5.80666         0.009791     -0.009645      0.005554
     -2.63458      6.43851      5.48883        -0.008181     -0.008458     -0.002754
     -2.92371      8.88485      3.66915        -0.015208      0.008403      0.019094
     10.06781      7.97276      2.82662         0.010523      0.003807     -0.002423
      2.10809      6.60444      4.31761        -0.002932     -0.003618     -0.006100
      0.16810      6.32511      5.43156        -0.002303     -0.003242      0.008241
      7.02217      8.31075      5.86088        -0.002652     -0.007243     -0.010028
      5.09689      9.42257      5.48269         0.004122      0.001104     -0.012183
     -3.54677     11.09628      6.00864        -0.000418      0.011841      0.007349
 -----------------------------------------------------------------------------------
    total drift:                               -0.013773     -0.002374      0.007576


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.56314054 eV

  energy  without entropy=     -847.56314052  energy(sigma->0) =     -847.56314053
 


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


    POTLOK:  cpu time    0.5703: real time    0.5715


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


 stress matrix after NEB project (eV)
     -0.78067     -0.95586      1.52058
     -0.95586     -5.77819     -0.99702
      1.52058     -0.99702     -4.20440
  FORCES: max atom, RMS     0.025816    0.012278
  FORCE total and by dimension    0.131091    0.019551
  Stress total and by dimension    7.753297    5.778188
 writing wavefunctions
     LOOP+:  cpu time  177.7911: real time  178.4280
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.199   6.179   4.940  11.317
  2        0.197   6.176   4.938  11.311
  3        0.197   6.176   4.938  11.311
  4        0.202   6.184   4.944  11.329
  5        0.210   6.192   4.939  11.341
  6        0.211   6.192   4.940  11.342
  7        0.253   6.215   4.945  11.413
  8        0.254   6.215   4.944  11.413
  9        0.251   6.211   4.944  11.406
 10        0.255   6.218   4.948  11.421
 11        0.255   6.217   4.947  11.419
 12        0.331   6.365   5.057  11.753
 13        0.640   0.047   0.000   0.687
 14        0.639   0.048   0.000   0.687
 15        0.640   0.047   0.000   0.687
 16        0.640   0.047   0.000   0.687
 17        0.640   0.047   0.000   0.687
 18        0.635   0.049   0.000   0.684
 19        0.640   0.047   0.000   0.687
 20        0.640   0.047   0.000   0.687
 21        0.640   0.047   0.000   0.687
 22        0.640   0.047   0.000   0.687
 23        0.640   0.047   0.000   0.687
 24        0.640   0.047   0.000   0.687
 25        0.636   0.046   0.000   0.681
 26        0.641   0.043   0.000   0.684
 27        0.641   0.043   0.000   0.684
 28        0.640   0.044   0.000   0.684
 29        0.864   1.773   0.000   2.637
 30        0.865   1.695   0.000   2.560
 31        0.873   1.766   0.000   2.639
 32        0.854   1.707   0.000   2.560
 33        0.863   1.770   0.000   2.632
 34        0.865   1.693   0.000   2.558
 35        0.873   1.756   0.000   2.629
 36        0.854   1.702   0.000   2.555
 37        0.863   1.768   0.000   2.631
 38        0.864   1.690   0.000   2.553
 39        0.873   1.766   0.000   2.639
 40        0.852   1.699   0.000   2.550
 41        0.863   1.768   0.000   2.631
 42        0.864   1.690   0.000   2.554
 43        0.873   1.766   0.000   2.638
 44        0.852   1.701   0.000   2.553
 45        0.864   1.774   0.000   2.638
 46        0.865   1.696   0.000   2.561
 47        0.873   1.767   0.000   2.640
 48        0.854   1.707   0.000   2.560
 49        0.863   1.768   0.000   2.631
 50        0.865   1.692   0.000   2.557
 51        0.872   1.759   0.000   2.631
 52        0.853   1.702   0.000   2.556
 53        0.864   1.774   0.000   2.639
 54        0.865   1.696   0.000   2.562
 55        0.873   1.766   0.000   2.639
 56        0.853   1.708   0.000   2.561
 57        0.865   1.773   0.000   2.639
 58        0.866   1.697   0.000   2.563
 59        0.872   1.768   0.000   2.640
 60        0.853   1.706   0.000   2.558
 61        0.860   1.757   0.000   2.617
 62        0.862   1.683   0.000   2.544
 63        0.870   1.758   0.000   2.629
 64        0.853   1.707   0.000   2.560
 65        0.861   1.762   0.000   2.623
 66        0.863   1.685   0.000   2.548
 67        0.871   1.760   0.000   2.631
 68        0.853   1.706   0.000   2.559
 69        0.864   1.775   0.000   2.639
 70        0.865   1.696   0.000   2.561
 71        0.873   1.766   0.000   2.639
 72        0.854   1.708   0.000   2.562
 73        0.866   1.773   0.000   2.639
 74        0.866   1.697   0.000   2.563
 75        0.872   1.768   0.000   2.640
 76        0.853   1.705   0.000   2.557
 77        0.841   1.808   0.000   2.648
 78        1.326   2.425   0.000   3.751
 79        1.325   2.421   0.000   3.746
 80        1.325   2.422   0.000   3.747
 81        1.326   2.423   0.000   3.749
 82        1.327   2.424   0.000   3.751
 83        1.325   2.422   0.000   3.747
 84        1.327   2.424   0.000   3.750
 85        1.335   2.396   0.000   3.732
 86        1.326   2.430   0.000   3.756
 87        1.326   2.429   0.000   3.755
 88        1.327   2.424   0.000   3.751
 89        1.333   2.407   0.000   3.740
 90        1.567   3.569   0.000   5.136
 91        1.576   3.574   0.000   5.150
 92        1.567   3.567   0.000   5.134
 93        1.576   3.573   0.000   5.149
 94        1.567   3.567   0.000   5.134
 95        1.576   3.567   0.000   5.144
 96        1.567   3.567   0.000   5.134
 97        1.577   3.567   0.000   5.144
 98        1.568   3.569   0.000   5.137
 99        1.576   3.574   0.000   5.150
100        1.567   3.568   0.000   5.134
101        1.576   3.572   0.000   5.148
102        1.567   3.569   0.000   5.136
103        1.578   3.572   0.000   5.149
104        1.568   3.569   0.000   5.136
105        1.577   3.574   0.000   5.151
106        1.567   3.546   0.000   5.113
107        1.577   3.573   0.000   5.150
108        1.567   3.549   0.000   5.116
109        1.578   3.572   0.000   5.150
110        1.567   3.569   0.000   5.136
111        1.577   3.573   0.000   5.150
112        1.568   3.567   0.000   5.136
113        1.577   3.573   0.000   5.150
114        1.607   3.303   0.000   4.910
------------------------------------------------
tot      110.591 278.249  59.423 448.262
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.026   4.286   4.335
  2        0.023   0.026   4.289   4.338
  3        0.023   0.026   4.289   4.337
  4        0.023   0.026   4.274   4.323
  5        0.024   0.027   4.246   4.296
  6        0.025   0.026   4.256   4.307
  7       -0.041  -0.052  -4.136  -4.229
  8       -0.041  -0.052  -4.137  -4.230
  9       -0.041  -0.050  -4.135  -4.226
 10       -0.041  -0.052  -4.122  -4.216
 11       -0.042  -0.052  -4.126  -4.219
 12       -0.035  -0.031  -2.480  -2.547
 13        0.000   0.000   0.000   0.000
 14       -0.000  -0.000   0.000  -0.001
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.001
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000  -0.003   0.000  -0.003
 30        0.002   0.013   0.000   0.014
 31        0.000  -0.002   0.000  -0.002
 32       -0.002  -0.006   0.000  -0.008
 33       -0.000  -0.005   0.000  -0.006
 34        0.002   0.012   0.000   0.013
 35       -0.000   0.004   0.000   0.004
 36       -0.001   0.000   0.000  -0.001
 37        0.000  -0.002   0.000  -0.002
 38        0.002   0.012   0.000   0.014
 39        0.000  -0.002   0.000  -0.002
 40       -0.002  -0.006   0.000  -0.008
 41        0.000  -0.002   0.000  -0.002
 42        0.002   0.012   0.000   0.014
 43        0.000  -0.002   0.000  -0.002
 44       -0.002  -0.006   0.000  -0.008
 45        0.000  -0.003   0.000  -0.003
 46        0.002   0.013   0.000   0.014
 47        0.000  -0.002   0.000  -0.002
 48       -0.002  -0.006   0.000  -0.008
 49        0.000  -0.003   0.000  -0.003
 50        0.002   0.012   0.000   0.013
 51       -0.000   0.000   0.000   0.000
 52       -0.002  -0.003   0.000  -0.005
 53        0.000  -0.003   0.000  -0.002
 54        0.002   0.013   0.000   0.014
 55        0.000  -0.002   0.000  -0.002
 56       -0.002  -0.007   0.000  -0.008
 57        0.000   0.002   0.000   0.002
 58        0.002   0.013   0.000   0.015
 59       -0.000  -0.004   0.000  -0.004
 60        0.000  -0.002   0.000  -0.002
 61        0.000  -0.001   0.000  -0.001
 62        0.001   0.013   0.000   0.014
 63        0.000  -0.001   0.000  -0.001
 64       -0.001  -0.005   0.000  -0.006
 65        0.000  -0.001   0.000  -0.000
 66        0.001   0.011   0.000   0.012
 67        0.000  -0.001   0.000  -0.001
 68       -0.002  -0.005   0.000  -0.007
 69        0.000  -0.003   0.000  -0.003
 70        0.002   0.013   0.000   0.014
 71        0.000  -0.002   0.000  -0.002
 72       -0.002  -0.006   0.000  -0.008
 73        0.000   0.000   0.000   0.001
 74        0.002   0.013   0.000   0.014
 75        0.000  -0.002   0.000  -0.002
 76       -0.000  -0.002   0.000  -0.002
 77        0.000   0.002   0.000   0.002
 78        0.002   0.004   0.000   0.007
 79        0.002   0.004   0.000   0.006
 80        0.002   0.005   0.000   0.007
 81        0.002   0.005   0.000   0.008
 82        0.002   0.004   0.000   0.006
 83        0.002   0.003   0.000   0.005
 84        0.002   0.005   0.000   0.007
 85        0.001   0.008   0.000   0.009
 86        0.002   0.003   0.000   0.005
 87        0.002   0.005   0.000   0.007
 88        0.002   0.005   0.000   0.007
 89        0.003   0.022   0.000   0.025
 90        0.001  -0.014   0.000  -0.014
 91        0.005   0.026   0.000   0.031
 92        0.001  -0.015   0.000  -0.014
 93        0.005   0.026   0.000   0.031
 94        0.001  -0.013   0.000  -0.012
 95        0.005   0.026   0.000   0.031
 96        0.001  -0.013   0.000  -0.012
 97        0.005   0.026   0.000   0.031
 98        0.001  -0.014   0.000  -0.014
 99        0.005   0.026   0.000   0.031
100        0.001  -0.015   0.000  -0.014
101        0.005   0.026   0.000   0.031
102        0.001  -0.014   0.000  -0.013
103        0.006   0.030   0.000   0.035
104        0.001  -0.015   0.000  -0.014
105        0.005   0.027   0.000   0.032
106        0.004   0.026   0.000   0.031
107        0.005   0.026   0.000   0.031
108        0.003   0.026   0.000   0.029
109        0.005   0.024   0.000   0.029
110        0.001  -0.014   0.000  -0.014
111        0.006   0.030   0.000   0.036
112        0.001  -0.015   0.000  -0.014
113        0.005   0.027   0.000   0.032
114       -0.001  -0.066   0.000  -0.067
------------------------------------------------
tot        0.006   0.157   2.503   2.666
 

 total amount of memory used by VASP on root node   240724. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41065. kBytes
   fftplans  :      11711. kBytes
   grid      :      35235. kBytes
   one-center:        373. kBytes
   wavefun   :     122340. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      285.601
                            User time (sec):      282.376
                          System time (sec):        3.224
                         Elapsed time (sec):      288.482
  
                   Maximum memory used (kb):      456812.
                   Average memory used (kb):           0.
  
                          Minor page faults:       104050
                          Major page faults:            8
                 Voluntary context switches:         7029
