 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.14  11:02:43
 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 direct lattice
  velocities in cartesian coordinates
 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 direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.407  0.314  0.657-  88 2.11  96 2.11  85 2.21  93 2.22  77 2.56  73 2.56   7 3.06   8 3.07

   2  0.751  0.341  0.659-  94 2.10  90 2.15  91 2.20  87 2.23  74 2.56  76 2.58   9 3.03   8 3.06

   3  0.091  0.342  0.681-  86 2.10  92 2.15  89 2.19  95 2.23  78 2.56  75 2.58   9 3.03   7 3.04

   4  0.589  0.679  0.340- 108 2.10 100 2.11  97 2.19 105 2.20  79 2.56  83 2.56  10 3.03  11 3.03

   5  0.252  0.659  0.341- 102 2.09 106 2.11  99 2.18 103 2.30  80 2.49  82 2.50  11 3.03  12 3.16

   6  0.906  0.657  0.321-  98 2.13 104 2.14 101 2.23 107 2.23  84 2.46  81 2.46  10 3.00
   7  0.249  0.391  0.604-  95 2.10  85 2.11  77 2.35  75 2.35   3 3.04   1 3.06
   8  0.643  0.392  0.787-  87 2.10  93 2.10  73 2.35  76 2.35   2 3.06   1 3.07
   9  0.858  0.215  0.607-  91 2.11  89 2.11  78 2.35  74 2.36   2 3.03   3 3.03
  10  0.748  0.604  0.393- 107 2.09  97 2.10  83 2.35  81 2.36   6 3.00   4 3.03
  11  0.356  0.605  0.212-  99 2.10 105 2.10  79 2.35  82 2.36   5 3.03   4 3.03
  12  0.153  0.803  0.389- 109 1.62 103 1.99 101 2.21  80 2.38  84 2.39   5 3.16
  13  0.354  0.545  0.969-  27 1.09
  14  0.386  0.026  0.580-  31 1.09
  15  0.812  0.428  0.454-  35 1.09
  16  0.116  0.428  0.974-  39 1.09
  17  0.691  0.544  0.576-  43 1.09
  18  0.139  0.023  0.447-  47 1.09
  19  0.645  0.454  0.029-  51 1.09
  20  0.615  0.968  0.426-  55 1.09
  21  0.195  0.583  0.549-  59 1.09
  22  0.886  0.580  0.032-  63 1.09
  23  0.308  0.453  0.425-  67 1.09
  24  0.854  0.971  0.547-  71 1.09
  25  0.422  0.459  0.903-  27 1.40  28 1.41  26 1.49
  26  0.336  0.423  0.806-  86 1.26  85 1.30  25 1.49
  27  0.417  0.524  0.983-  13 1.09  52 1.40  25 1.40
  28  0.504  0.432  0.918-  51 1.40  25 1.41  73 1.77
  29  0.519  0.092  0.559-  31 1.40  32 1.41  30 1.49
  30  0.530  0.190  0.619-  88 1.26  87 1.30  29 1.49
  31  0.436  0.012  0.546-  14 1.09  56 1.40  29 1.40
  32  0.586  0.078  0.516-  55 1.40  29 1.41  74 1.78
  33  0.965  0.449  0.540-  35 1.40  36 1.42  34 1.49
  34  0.915  0.386  0.575-  90 1.26  89 1.31  33 1.49
  35  0.897  0.464  0.475-  15 1.09  33 1.40  60 1.40
  36  0.075  0.492  0.567-  59 1.40  33 1.42  75 1.77
  37  0.983  0.448  0.907-  39 1.40  40 1.42  38 1.49
  38  0.972  0.386  0.809-  92 1.26  91 1.30  37 1.49
  39  0.067  0.463  0.987-  16 1.09  37 1.40  64 1.40
  40  0.916  0.490  0.922-  63 1.40  37 1.42  76 1.77
  41  0.537  0.458  0.555-  43 1.40  44 1.41  42 1.49
  42  0.587  0.423  0.617-  94 1.26  93 1.30  41 1.49
  43  0.606  0.524  0.541-  17 1.09  68 1.40  41 1.40
  44  0.427  0.431  0.513-  67 1.40  41 1.41  77 1.77
  45  0.074  0.092  0.535-  47 1.40  48 1.42  46 1.49
  46  0.161  0.189  0.572-  96 1.26  95 1.31  45 1.49
  47  0.076  0.011  0.469-  18 1.09  72 1.40  45 1.40
  48  0.993  0.079  0.564-  71 1.40  45 1.42  78 1.78
  49  0.576  0.539  0.094-  51 1.40  52 1.41  50 1.49
  50  0.662  0.574  0.192-  98 1.26  97 1.31  49 1.49
  51  0.581  0.474  0.015-  19 1.09  28 1.40  49 1.40
  52  0.494  0.566  0.079-  27 1.40  49 1.41  79 1.77
  53  0.483  0.903  0.447-  55 1.40  56 1.41  54 1.48
  54  0.471  0.806  0.384- 100 1.25  99 1.31  53 1.48
  55  0.566  0.982  0.461-  20 1.09  32 1.40  53 1.40
  56  0.417  0.916  0.490-  31 1.40  53 1.41  80 1.78
  57  0.042  0.565  0.463-  59 1.41  60 1.42  58 1.51
  58  0.092  0.625  0.425- 102 1.26 101 1.31  57 1.51
  59  0.110  0.549  0.528-  21 1.09  36 1.40  57 1.41
  60  0.932  0.519  0.435-  35 1.40  57 1.42  81 1.77
  61  0.020  0.562  0.099-  63 1.40  64 1.41  62 1.50
  62  0.030  0.623  0.196- 104 1.25 103 1.32  61 1.50
  63  0.936  0.546  0.018-  22 1.09  40 1.40  61 1.40
  64  0.086  0.518  0.083-  39 1.40  61 1.41  82 1.77
  65  0.462  0.538  0.445-  67 1.40  68 1.41  66 1.49
  66  0.412  0.574  0.383- 106 1.26 105 1.30  65 1.49
  67  0.392  0.473  0.459-  23 1.09  44 1.40  65 1.40
  68  0.571  0.566  0.487-  43 1.40  65 1.41  83 1.77
  69  0.919  0.903  0.460-  71 1.40  72 1.41  70 1.49
  70  0.834  0.806  0.425- 108 1.26 107 1.30  69 1.49
  71  0.916  0.983  0.525-  24 1.09  48 1.40  69 1.40
  72  0.999  0.915  0.429-  47 1.40  69 1.41  84 1.78
  73  0.505  0.337  0.825-  28 1.77   8 2.35   1 2.56
  74  0.679  0.172  0.514-  32 1.78   9 2.36   2 2.56
  75  0.170  0.489  0.660-  36 1.77   7 2.35   3 2.58
  76  0.819  0.488  0.827-  40 1.77   8 2.35   2 2.58
  77  0.331  0.336  0.511-  44 1.77   7 2.35   1 2.56
  78  0.994  0.174  0.659-  48 1.78   9 2.35   3 2.56
  79  0.493  0.660  0.173-  52 1.77  11 2.35   4 2.56
  80  0.319  0.820  0.486-  56 1.78  12 2.38   5 2.49
  81  0.834  0.514  0.338-  60 1.77  10 2.36   6 2.46
  82  0.180  0.515  0.176-  64 1.77  11 2.36   5 2.50
  83  0.667  0.660  0.488-  68 1.77  10 2.35   4 2.56
  84  0.992  0.816  0.334-  72 1.78  12 2.39   6 2.46
  85  0.361  0.421  0.737-  26 1.30   7 2.11   1 2.21
  86  0.243  0.401  0.796-  26 1.26   3 2.10
  87  0.624  0.260  0.685-  30 1.30   8 2.10   2 2.23
  88  0.447  0.200  0.605-  30 1.26   1 2.11
  89  0.941  0.319  0.577-  34 1.31   9 2.11   3 2.19
  90  0.844  0.398  0.598-  34 1.26   2 2.15
  91  0.877  0.318  0.740-  38 1.30   9 2.11   2 2.20
  92  0.054  0.398  0.799-  38 1.26   3 2.15
  93  0.559  0.421  0.684-  42 1.30   8 2.10   1 2.22
  94  0.657  0.400  0.604-  42 1.26   2 2.10
  95  0.136  0.259  0.575-  46 1.31   7 2.10   3 2.23
  96  0.254  0.199  0.596-  46 1.26   1 2.11
  97  0.636  0.575  0.260-  50 1.31  10 2.10   4 2.19
  98  0.755  0.598  0.202-  50 1.26   6 2.13
  99  0.376  0.738  0.315-  54 1.31  11 2.10   5 2.18
 100  0.553  0.794  0.396-  54 1.25   4 2.11
 101  0.070  0.694  0.421-  58 1.31  12 2.21   6 2.23
 102  0.158  0.606  0.399-  58 1.26   5 2.09
 103  0.124  0.694  0.266-  62 1.32  12 1.99   5 2.30
 104  0.947  0.606  0.206-  62 1.25   6 2.14
 105  0.438  0.575  0.315-  66 1.30  11 2.10   4 2.20
 106  0.344  0.599  0.397-  66 1.26   5 2.11
 107  0.860  0.738  0.428-  70 1.30  10 2.09   6 2.23
 108  0.740  0.795  0.398-  70 1.26   4 2.10
 109  0.216  0.916  0.418-  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=    350
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  12  48  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 =     582.0000    total number of electrons
   NUPDOWN=       2.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.71E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.70       200.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.923977  1.746063 11.615751  0.853734
  Thomas-Fermi vector in A             =   2.049673
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           59
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     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) 
   0.40692549  0.31389918  0.65698022
   0.75057501  0.34114665  0.65881124
   0.09124325  0.34191147  0.68135468
   0.58940164  0.67901704  0.33960372
   0.25216660  0.65902038  0.34118264
   0.90642446  0.65709477  0.32108590
   0.24867521  0.39139081  0.60400314
   0.64314409  0.39209633  0.78745675
   0.85763357  0.21508019  0.60676970
   0.74754864  0.60415503  0.39293491
   0.35615578  0.60501769  0.21213128
   0.15304490  0.80336380  0.38918690
   0.35353477  0.54455269  0.96873981
   0.38597381  0.02592325  0.57975109
   0.81230775  0.42846251  0.45386704
   0.11615557  0.42777880  0.97383066
   0.69053594  0.54438380  0.57571091
   0.13908191  0.02303470  0.44702751
   0.64494205  0.45404902  0.02889116
   0.61530751  0.96847891  0.42551943
   0.19454156  0.58326249  0.54853929
   0.88568703  0.57996538  0.03151637
   0.30832400  0.45307983  0.42476167
   0.85370695  0.97066499  0.54657858
   0.42150455  0.45900612  0.90347313
   0.33576634  0.42298632  0.80590754
   0.41745816  0.52433952  0.98303602
   0.50400379  0.43194077  0.91849359
   0.51862242  0.09223312  0.55910279
   0.52950018  0.19000212  0.61873142
   0.43608080  0.01220724  0.54577928
   0.58572034  0.07819886  0.51620176
   0.96535168  0.44884438  0.54035982
   0.91455075  0.38616387  0.57547192
   0.89676791  0.46385674  0.47546911
   0.07497632  0.49176878  0.56732961
   0.98310319  0.44753198  0.90701931
   0.97184662  0.38566032  0.80933715
   0.06652310  0.46260414  0.98724379
   0.91556975  0.48971092  0.92191445
   0.53700539  0.45847382  0.55517117
   0.58692097  0.42257259  0.61667235
   0.60635373  0.52402138  0.54117660
   0.42737659  0.43114989  0.51304393
   0.07414107  0.09171468  0.53490466
   0.16097459  0.18928637  0.57202701
   0.07604850  0.01096934  0.46854214
   0.99325603  0.07887030  0.56419656
   0.57636332  0.53881931  0.09410319
   0.66194747  0.57444725  0.19156021
   0.58067471  0.47383482  0.01457309
   0.49379999  0.56576381  0.07910605
   0.48338826  0.90254393  0.44712806
   0.47109397  0.80553894  0.38375214
   0.56645699  0.98237364  0.46111023
   0.41674725  0.91623467  0.49047135
   0.04159028  0.56451312  0.46289098
   0.09212440  0.62479394  0.42459919
   0.11023564  0.54889684  0.52778023
   0.93187579  0.51943965  0.43476924
   0.02003235  0.56164270  0.09860678
   0.02969638  0.62270651  0.19609295
   0.93591911  0.54588259  0.01815352
   0.08630570  0.51812531  0.08329997
   0.46175676  0.53828292  0.44465877
   0.41216181  0.57435514  0.38326105
   0.39242628  0.47304334  0.45894114
   0.57129218  0.56550452  0.48669492
   0.91918844  0.90293998  0.45968870
   0.83365756  0.80594857  0.42528482
   0.91643972  0.98345509  0.52474554
   0.99912392  0.91548093  0.42936362
   0.50506061  0.33667947  0.82524871
   0.67934876  0.17226335  0.51395981
   0.17032866  0.48934083  0.65976719
   0.81909880  0.48841882  0.82723128
   0.33133780  0.33563717  0.51097320
   0.99387470  0.17407063  0.65947064
   0.49254132  0.66040407  0.17293091
   0.31880773  0.81959993  0.48612296
   0.83358780  0.51382480  0.33815814
   0.17968364  0.51521374  0.17629712
   0.66702707  0.66027993  0.48772665
   0.99220061  0.81570088  0.33370556
   0.36123132  0.42058329  0.73684768
   0.24296004  0.40055425  0.79576081
   0.62405683  0.25997870  0.68502036
   0.44674645  0.20002851  0.60483522
   0.94144369  0.31856879  0.57692551
   0.84428339  0.39821121  0.59815234
   0.87742766  0.31810084  0.74015123
   0.05433061  0.39849601  0.79895143
   0.55942600  0.42060308  0.68362651
   0.65708031  0.39994742  0.60409057
   0.13631727  0.25900374  0.57464931
   0.25381716  0.19937007  0.59641677
   0.63577496  0.57488163  0.26002698
   0.75495249  0.59828415  0.20246835
   0.37649292  0.73777464  0.31509156
   0.55293468  0.79426520  0.39635650
   0.06960293  0.69408284  0.42130802
   0.15834189  0.60560078  0.39944803
   0.12377415  0.69360639  0.26562350
   0.94699195  0.60565468  0.20565970
   0.43813427  0.57457861  0.31495530
   0.34374944  0.59904882  0.39720461
   0.85988170  0.73849528  0.42792023
   0.74029729  0.79475524  0.39836967
   0.21562594  0.91587163  0.41780337
 
 position of ions in cartesian coordinates  (Angst):
   1.23910000 -0.23233000  9.01680000
   6.20906000  0.18500000  9.04193000
  -3.71882000  0.01844000  9.35133000
   3.71787000  8.06995000  4.66093000
  -1.20952000  7.74051000  4.68260000
   8.63647000  7.86928000  4.40678000
  -1.23762000  1.41573000  8.28971000
   3.71924000 -0.02716000 10.80754000
   8.68596000 -1.40053000  8.32768000
   6.17825000  6.46076000  5.39288000
   1.24624000  7.90750000  2.91142000
  -3.63895000  9.64771000  5.34144000
  -2.24653000  0.95224000 13.29558000
   2.73918000 -4.18431000  7.95686000
   7.71136000  3.19327000  6.22915000
  -5.22514000 -0.93885000 13.36545000
   4.71952000  4.06475000  7.90141000
  -0.26228000 -3.17811000  6.13528000
   7.20209000  6.96719000  0.39652000
   2.24105000 11.97663000  5.84009000
  -2.72000000  4.89630000  7.52849000
  10.14715000  8.94202000  0.43255000
   0.23329000  3.81412000  5.82969000
   5.17748000 11.05175000  7.50158000
  -0.48677000  0.11373000 12.39982000
  -1.09998000  0.31617000 11.06077000
  -1.26586000  0.51857000 13.49179000
   0.80075000 -0.43428000 12.60597000
   4.48673000 -2.96971000  7.67347000
   3.86772000 -1.89280000  8.49185000
   3.72147000 -4.13243000  7.49061000
   5.76776000 -2.85210000  7.08467000
   9.45874000  2.83075000  7.41623000
   8.83949000  1.55903000  7.89813000
   8.68553000  3.58301000  6.52563000
  -4.13868000  3.29729000  7.78638000
   7.91033000 -0.09623000 12.44849000
   8.53440000 -0.30259000 11.10784000
  -6.20310000 -0.49322000 13.54954000
   6.62213000  0.45420000 12.65292000
   2.96279000  2.86597000  7.61951000
   3.57863000  1.80951000  8.46359000
   3.73907000  4.01575000  7.42744000
   1.67585000  2.76682000  7.04133000
  -2.00546000 -2.78613000  7.34136000
  -1.38145000 -1.53396000  7.85085000
  -1.24723000 -3.53986000  6.43056000
  11.59130000 -3.22187000  7.74338000
   5.43739000  7.79383000  1.29153000
   6.05079000  7.58604000  2.62909000
   6.21853000  7.39426000  0.20001000
   4.14940000  8.33974000  1.08570000
   0.49773000 10.76036000  6.13666000
   1.11046000  9.72526000  5.26685000
   1.26854000 11.91475000  6.32856000
  -0.77699000 10.63380000  6.73153000
  -4.47829000  5.27800000  6.35300000
  -3.83533000  6.53689000  5.82746000
  -3.70116000  4.51618000  7.24358000
   9.13417000  4.78653000  5.96704000
  -2.97756000  8.11986000  1.35334000
  -3.62035000  8.31497000  2.69130000
  11.13010000  8.50776000  0.24915000
  -1.69943000  7.55148000  1.14326000
   1.99526000  5.00679000  6.10277000
   1.38283000  6.06514000  5.26011000
   1.21629000  3.85961000  6.29879000
   3.28177000  5.10504000  6.67970000
   6.91907000 10.66708000  6.30905000
   6.29808000  9.40256000  5.83687000
   6.15594000 11.42751000  7.20193000
   8.19691000 11.10620000  5.89285000
   1.75171000 -1.20500000 11.32622000
   6.70559000 -1.34351000  7.05390000
  -3.16620000  2.52614000  9.05505000
   5.66260000  1.18419000 11.35343000
   0.73073000  1.26946000  7.01291000
  10.65551000 -2.46820000  9.05098000
   3.19564000  9.09602000  2.37341000
  -1.73353000  9.13671000  6.67185000
   8.17861000  5.46329000  4.64109000
  -0.75671000  6.76823000  2.41961000
   4.23118000  6.59895000  6.69386000
   9.06350000 10.28299000  4.57998000
  -0.36646000  0.82546000 10.11295000
  -2.31950000  0.04107000 10.92151000
   4.59887000 -1.30916000  9.40164000
   2.65537000 -1.62375000  8.30113000
   9.56786000  0.47620000  7.91808000
   7.62147000  1.57020000  8.20941000
   7.80768000 -0.82496000 10.15829000
  -5.13232000 -0.01684000 10.96530000
   2.84704000  1.24761000  9.38251000
   4.79742000  1.55065000  8.29091000
  -2.10730000 -0.44980000  7.88684000
  -0.17079000 -1.56746000  8.18559000
   5.31945000  7.05025000  3.56877000
   7.26252000  7.87737000  2.77880000
   0.37944000  9.19548000  4.32451000
   2.32182000  9.44668000  5.43984000
  -4.49793000  7.66113000  5.78229000
  -2.62987000  6.43205000  5.48227000
  -2.91699000  8.88755000  3.64558000
  10.06807000  7.96889000  2.82260000
   2.10713000  6.61008000  4.32264000
   0.17302000  6.34599000  5.45148000
   7.00993000  8.31261000  5.87304000
   5.09775000  9.43849000  5.46747000
  -3.40777000 11.20402000  5.73419000
 


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


 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   236464. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40367. kBytes
   fftplans  :      11711. kBytes
   grid      :      35235. kBytes
   one-center:        342. kBytes
   wavefun   :     118809. kBytes
 
     INWAV:  cpu time   15.3702: real time   15.6895
 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          728 (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    0.0053: real time    0.0054


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


    POTLOK:  cpu time    0.5379: real time    0.5395
    SETDIJ:  cpu time    0.0271: real time    0.0273
    TRIAL :  cpu time   21.2097: real time   21.3469
    CORREC:  cpu time    7.5010: real time    7.5611
    CHARGE:  cpu time    1.9137: real time    1.9307
    --------------------------------------------
      LOOP:  cpu time   31.2370: real time   31.4540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8130172E+03  (-0.9950813E-04)
 number of electron     582.0000008 magnetization       1.9999999
 augmentation part       99.0634312 magnetization       1.8583620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.97553012
  Ewald energy   TEWEN  =     32239.50645405
  -Hartree energ DENC   =    -72462.89963801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2380.51954892
  PAW double counting   =     62752.36582981   -63447.43342755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8462.97616821
  atomic energy  EATOM  =     45646.92464976
  ---------------------------------------------------
  free energy    TOTEN  =      -813.01722111 eV

  energy without entropy =     -813.01722111  energy(sigma->0) =     -813.01722111


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




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


    POTLOK:  cpu time    0.5286: real time    0.5308
    SETDIJ:  cpu time    0.0251: real time    0.0252
    TRIAL :  cpu time   21.1208: real time   21.2681
    CORREC:  cpu time    7.4508: real time    7.4971
    CHARGE:  cpu time    1.9164: real time    1.9312
    --------------------------------------------
      LOOP:  cpu time   31.0426: real time   31.2535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9953174E-04  (-0.1456782E-04)
 number of electron     582.0000008 magnetization       1.9999999
 augmentation part       99.0630338 magnetization       1.8583829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.97553012
  Ewald energy   TEWEN  =     32239.50645405
  -Hartree energ DENC   =    -72463.08914153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2380.52314858
  PAW double counting   =     62752.53843791   -63447.60844953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8462.78794999
  atomic energy  EATOM  =     45646.92464976
  ---------------------------------------------------
  free energy    TOTEN  =      -813.01732064 eV

  energy without entropy =     -813.01732064  energy(sigma->0) =     -813.01732064


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




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.6238: real time    0.6256
    SETDIJ:  cpu time    0.0280: real time    0.0282
    TRIAL :  cpu time   21.2053: real time   21.3308
    CORREC:  cpu time    7.4066: real time    7.5341
    CHARGE:  cpu time    1.9202: real time    1.9331
    --------------------------------------------
      LOOP:  cpu time   31.1847: real time   31.4526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446410E-04  (-0.4917191E-05)
 number of electron     582.0000008 magnetization       1.9999999
 augmentation part       99.0632161 magnetization       1.8586352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.97553012
  Ewald energy   TEWEN  =     32239.50645405
  -Hartree energ DENC   =    -72462.96251165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2380.52178794
  PAW double counting   =     62752.45353975   -63447.51554935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8462.92123572
  atomic energy  EATOM  =     45646.92464976
  ---------------------------------------------------
  free energy    TOTEN  =      -813.01733510 eV

  energy without entropy =     -813.01733510  energy(sigma->0) =     -813.01733510


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5312: real time    0.5339
    SETDIJ:  cpu time    0.0245: real time    0.0246
    TRIAL :  cpu time   21.5849: real time   21.7009
    CORREC:  cpu time    7.4791: real time    7.5230
    CHARGE:  cpu time    1.9186: real time    1.9326
    --------------------------------------------
      LOOP:  cpu time   31.5394: real time   31.7156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4904410E-05  (-0.1748757E-05)
 number of electron     582.0000008 magnetization       1.9999999
 augmentation part       99.0631868 magnetization       1.8588243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.97553012
  Ewald energy   TEWEN  =     32239.50645405
  -Hartree energ DENC   =    -72462.96812929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2380.52175741
  PAW double counting   =     62752.42399790   -63447.48961797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8462.91198198
  atomic energy  EATOM  =     45646.92464976
  ---------------------------------------------------
  free energy    TOTEN  =      -813.01734001 eV

  energy without entropy =     -813.01734001  energy(sigma->0) =     -813.01734001


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5265: real time    0.5291
    SETDIJ:  cpu time    0.0248: real time    0.0249
    TRIAL :  cpu time   21.2730: real time   21.4104
    CORREC:  cpu time    7.4851: real time    7.5281
    CHARGE:  cpu time    1.9152: real time    1.9309
    --------------------------------------------
      LOOP:  cpu time   31.2253: real time   31.4240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1733701E-05  (-0.7978272E-06)
 number of electron     582.0000008 magnetization       1.9999999
 augmentation part       99.0631003 magnetization       1.8589614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.97553012
  Ewald energy   TEWEN  =     32239.50645405
  -Hartree energ DENC   =    -72462.96125079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2380.52118695
  PAW double counting   =     62752.37710540   -63447.44274680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8462.91827044
  atomic energy  EATOM  =     45646.92464976
  ---------------------------------------------------
  free energy    TOTEN  =      -813.01734174 eV

  energy without entropy =     -813.01734174  energy(sigma->0) =     -813.01734174


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.5382: real time    0.5405
    SETDIJ:  cpu time    0.0246: real time    0.0247
    TRIAL :  cpu time   21.2783: real time   21.4039
    CORREC:  cpu time    7.4197: real time    7.4679
    CHARGE:  cpu time    1.9033: real time    1.9190
    --------------------------------------------
      LOOP:  cpu time   31.1649: real time   31.3568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7920025E-06  (-0.3157717E-06)
 number of electron     582.0000008 magnetization       1.9999999
 augmentation part       99.0631624 magnetization       1.8590724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.97553012
  Ewald energy   TEWEN  =     32239.50645405
  -Hartree energ DENC   =    -72462.94919757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2380.52083568
  PAW double counting   =     62752.34526388   -63447.41005314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8462.93082531
  atomic energy  EATOM  =     45646.92464976
  ---------------------------------------------------
  free energy    TOTEN  =      -813.01734253 eV

  energy without entropy =     -813.01734253  energy(sigma->0) =     -813.01734253


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


  average scaling for gradient   0.8890


 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 -75.9647       2 -76.0237       3 -76.0216       4 -76.0006       5 -76.1114
       6 -75.9896       7 -76.4072       8 -76.4129       9 -76.4597      10 -76.4582
      11 -76.4936      12 -77.6062      13 -39.6492      14 -39.4488      15 -39.6823
      16 -39.7075      17 -39.6479      18 -39.3232      19 -39.6560      20 -39.6208
      21 -39.6392      22 -39.7041      23 -39.6597      24 -39.6194      25 -56.9078
      26 -59.4941      27 -56.5579      28 -57.2401      29 -56.8418      30 -59.4429
      31 -56.4909      32 -57.2391      33 -56.9424      34 -59.5251      35 -56.5804
      36 -57.2691      37 -56.9710      38 -59.5284      39 -56.6164      40 -57.2946
      41 -56.9032      42 -59.4973      43 -56.5525      44 -57.2360      45 -56.8394
      46 -59.4394      47 -56.4173      48 -57.2137      49 -56.9187      50 -59.5076
      51 -56.5572      52 -57.2467      53 -56.9042      54 -59.5348      55 -56.5097
      56 -57.1491      57 -57.0026      58 -59.5540      59 -56.5830      60 -57.2896
      61 -57.0519      62 -59.7222      63 -56.6322      64 -57.3296      65 -56.9182
      66 -59.5422      67 -56.5595      68 -57.2381      69 -56.8578      70 -59.4761
      71 -56.4995      72 -57.1385      73 -93.1956      74 -93.2238      75 -93.1876
      76 -93.2057      77 -93.1916      78 -93.2087      79 -93.2372      80 -93.3818
      81 -93.3465      82 -93.3390      83 -93.2220      84 -93.1992      85 -78.4456
      86 -78.1101      87 -78.3964      88 -78.0525      89 -78.4804      90 -78.0960
      91 -78.4829      92 -78.1029      93 -78.4501      94 -78.1149      95 -78.3928
      96 -78.0496      97 -78.4987      98 -78.1031      99 -78.5385     100 -78.1531
     101 -78.4548     102 -78.1537     103 -78.8960     104 -78.2837     105 -78.5210
     106 -78.1592     107 -78.4398     108 -78.1066     109 -77.4360
 
 
 
 E-fermi :  -1.8836     XC(G=0):  -4.5606     alpha+bet : -3.6893


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6935      1.00000
      2     -51.6587      1.00000
      3     -51.6306      1.00000
      4     -51.6134      1.00000
      5     -51.6113      1.00000
      6     -51.5994      1.00000
      7     -51.5953      1.00000
      8     -51.5813      1.00000
      9     -51.5783      1.00000
     10     -51.5723      1.00000
     11     -51.5691      1.00000
     12     -51.5660      1.00000
     13     -51.5566      1.00000
     14     -51.5542      1.00000
     15     -51.5428      1.00000
     16     -51.5426      1.00000
     17     -51.5075      1.00000
     18     -51.5052      1.00000
     19     -50.1068      1.00000
     20     -49.2867      1.00000
     21     -48.9013      1.00000
     22     -47.5174      1.00000
     23     -47.4856      1.00000
     24     -47.4825      1.00000
     25     -47.4556      1.00000
     26     -47.4330      1.00000
     27     -47.4295      1.00000
     28     -47.4291      1.00000
     29     -47.4267      1.00000
     30     -47.4137      1.00000
     31     -47.3971      1.00000
     32     -47.3931      1.00000
     33     -47.3661      1.00000
     34     -47.3606      1.00000
     35     -47.3459      1.00000
     36     -47.3417      1.00000
     37     -24.9892      1.00000
     38     -24.8697      1.00000
     39     -24.8070      1.00000
     40     -24.8059      1.00000
     41     -24.7796      1.00000
     42     -24.7609      1.00000
     43     -24.7577      1.00000
     44     -24.7205      1.00000
     45     -24.7049      1.00000
     46     -24.6959      1.00000
     47     -24.6562      1.00000
     48     -24.6431      1.00000
     49     -22.7225      1.00000
     50     -22.5381      1.00000
     51     -22.4912      1.00000
     52     -22.4826      1.00000
     53     -22.4687      1.00000
     54     -22.4516      1.00000
     55     -22.4377      1.00000
     56     -22.4294      1.00000
     57     -22.4212      1.00000
     58     -22.4114      1.00000
     59     -22.3818      1.00000
     60     -22.3533      1.00000
     61     -19.5307      1.00000
     62     -19.3861      1.00000
     63     -19.3441      1.00000
     64     -19.3398      1.00000
     65     -19.3329      1.00000
     66     -19.2609      1.00000
     67     -19.2272      1.00000
     68     -17.4779      1.00000
     69     -17.4390      1.00000
     70     -17.4261      1.00000
     71     -17.4166      1.00000
     72     -17.3788      1.00000
     73     -17.3550      1.00000
     74     -16.7825      1.00000
     75     -16.7393      1.00000
     76     -16.7295      1.00000
     77     -16.7117      1.00000
     78     -16.6557      1.00000
     79     -16.6194      1.00000
     80     -15.6375      1.00000
     81     -15.6102      1.00000
     82     -15.5794      1.00000
     83     -15.5569      1.00000
     84     -15.5421      1.00000
     85     -15.4990      1.00000
     86     -14.1612      1.00000
     87     -14.1322      1.00000
     88     -14.0857      1.00000
     89     -14.0582      1.00000
     90     -14.0165      1.00000
     91     -13.9961      1.00000
     92     -13.9081      1.00000
     93     -13.8811      1.00000
     94     -13.8682      1.00000
     95     -13.8501      1.00000
     96     -13.8196      1.00000
     97     -13.8034      1.00000
     98     -12.4316      1.00000
     99     -12.3933      1.00000
    100     -12.3700      1.00000
    101     -12.3608      1.00000
    102     -12.3164      1.00000
    103     -12.2613      1.00000
    104     -12.1123      1.00000
    105     -12.0302      1.00000
    106     -11.9788      1.00000
    107     -11.9095      1.00000
    108     -11.8712      1.00000
    109     -11.8135      1.00000
    110     -11.1893      1.00000
    111     -11.1215      1.00000
    112     -11.0818      1.00000
    113     -10.9216      1.00000
    114     -10.8866      1.00000
    115     -10.8468      1.00000
    116     -10.3450      1.00000
    117     -10.2788      1.00000
    118     -10.2110      1.00000
    119     -10.1491      1.00000
    120     -10.1265      1.00000
    121     -10.1010      1.00000
    122     -10.0670      1.00000
    123      -9.9818      1.00000
    124      -9.9495      1.00000
    125      -9.9298      1.00000
    126      -9.9135      1.00000
    127      -9.9025      1.00000
    128      -9.8551      1.00000
    129      -9.8252      1.00000
    130      -9.8009      1.00000
    131      -9.7855      1.00000
    132      -9.7618      1.00000
    133      -9.6723      1.00000
    134      -9.6578      1.00000
    135      -9.6404      1.00000
    136      -9.6107      1.00000
    137      -9.5746      1.00000
    138      -9.5488      1.00000
    139      -9.5287      1.00000
    140      -9.3601      1.00000
    141      -9.3436      1.00000
    142      -9.3130      1.00000
    143      -9.2165      1.00000
    144      -9.1768      1.00000
    145      -9.1475      1.00000
    146      -8.8196      1.00000
    147      -8.7619      1.00000
    148      -8.7289      1.00000
    149      -8.5820      1.00000
    150      -8.5318      1.00000
    151      -8.5020      1.00000
    152      -8.3302      1.00000
    153      -8.2813      1.00000
    154      -8.2514      1.00000
    155      -8.1960      1.00000
    156      -8.1592      1.00000
    157      -8.1307      1.00000
    158      -8.0974      1.00000
    159      -8.0778      1.00000
    160      -8.0135      1.00000
    161      -7.9999      1.00000
    162      -7.9828      1.00000
    163      -7.9096      1.00000
    164      -7.7621      1.00000
    165      -7.7373      1.00000
    166      -7.6075      1.00000
    167      -7.5330      1.00000
    168      -7.4393      1.00000
    169      -7.4099      1.00000
    170      -7.3999      1.00000
    171      -7.3122      1.00000
    172      -7.2974      1.00000
    173      -7.2144      1.00000
    174      -7.2081      1.00000
    175      -7.1879      1.00000
    176      -7.0894      1.00000
    177      -7.0584      1.00000
    178      -7.0457      1.00000
    179      -7.0246      1.00000
    180      -7.0102      1.00000
    181      -6.9906      1.00000
    182      -6.4820      1.00000
    183      -6.4634      1.00000
    184      -6.3636      1.00000
    185      -6.3410      1.00000
    186      -6.2921      1.00000
    187      -6.2387      1.00000
    188      -6.2222      1.00000
    189      -6.1799      1.00000
    190      -6.0771      1.00000
    191      -6.0299      1.00000
    192      -5.9931      1.00000
    193      -5.9858      1.00000
    194      -5.9747      1.00000
    195      -5.9446      1.00000
    196      -5.9337      1.00000
    197      -5.8897      1.00000
    198      -5.8750      1.00000
    199      -5.8469      1.00000
    200      -5.8188      1.00000
    201      -5.7865      1.00000
    202      -5.7566      1.00000
    203      -5.7224      1.00000
    204      -5.6740      1.00000
    205      -5.6601      1.00000
    206      -5.6235      1.00000
    207      -5.6114      1.00000
    208      -5.5840      1.00000
    209      -5.5441      1.00000
    210      -5.5099      1.00000
    211      -5.4592      1.00000
    212      -5.4234      1.00000
    213      -5.4116      1.00000
    214      -5.3755      1.00000
    215      -5.3589      1.00000
    216      -5.3261      1.00000
    217      -5.3020      1.00000
    218      -5.2411      1.00000
    219      -5.1800      1.00000
    220      -5.1571      1.00000
    221      -5.1202      1.00000
    222      -5.0893      1.00000
    223      -5.0325      1.00000
    224      -5.0045      1.00000
    225      -4.9519      1.00000
    226      -4.9408      1.00000
    227      -4.9168      1.00000
    228      -4.8896      1.00000
    229      -4.8634      1.00000
    230      -4.8435      1.00000
    231      -4.8215      1.00000
    232      -4.8096      1.00000
    233      -4.8005      1.00000
    234      -4.7593      1.00000
    235      -4.7221      1.00000
    236      -4.6816      1.00000
    237      -4.6644      1.00000
    238      -4.5965      1.00000
    239      -4.5613      1.00000
    240      -4.5294      1.00000
    241      -4.4793      1.00000
    242      -4.4031      1.00000
    243      -4.3927      1.00000
    244      -4.3428      1.00000
    245      -4.1889      1.00000
    246      -4.1443      1.00000
    247      -4.1273      1.00000
    248      -4.0940      1.00000
    249      -4.0863      1.00000
    250      -4.0604      1.00000
    251      -4.0421      1.00000
    252      -3.9860      1.00000
    253      -3.9516      1.00000
    254      -3.9262      1.00000
    255      -3.8866      1.00000
    256      -3.7928      1.00000
    257      -3.7646      1.00000
    258      -3.7245      1.00000
    259      -3.6645      1.00000
    260      -3.6217      1.00000
    261      -3.5999      1.00000
    262      -3.5765      1.00000
    263      -3.5493      1.00000
    264      -3.5325      1.00000
    265      -3.4776      1.00000
    266      -3.4400      1.00000
    267      -3.4300      1.00000
    268      -3.3756      1.00000
    269      -3.3367      1.00000
    270      -3.2852      1.00000
    271      -3.2616      1.00000
    272      -3.2403      1.00000
    273      -3.2017      1.00000
    274      -3.1473      1.00000
    275      -2.9465      1.00000
    276      -2.9101      1.00000
    277      -2.8682      1.00000
    278      -2.6979      1.00000
    279      -2.6751      1.00000
    280      -2.6378      1.00000
    281      -2.2515      1.00000
    282      -2.2288      1.00000
    283      -2.2037      1.00000
    284      -2.1741      1.00000
    285      -2.0980      1.00000
    286      -2.0856      1.00000
    287      -1.9820      1.00000
    288      -1.9357      1.00000
    289      -1.9123      1.00000
    290      -1.8519      1.00000
    291      -1.8458      1.00000
    292      -1.6590      1.00000
    293      -1.1514      0.00000
    294      -0.9035      0.00000
    295      -0.4473      0.00000
    296      -0.4259      0.00000
    297      -0.4136      0.00000
    298      -0.3764      0.00000
    299      -0.3419      0.00000
    300      -0.3226      0.00000
    301      -0.3134      0.00000
    302      -0.2453      0.00000
    303      -0.2249      0.00000
    304      -0.2080      0.00000
    305      -0.1773      0.00000
    306      -0.1545      0.00000
    307      -0.1381      0.00000
    308      -0.0997      0.00000
    309      -0.0865      0.00000
    310      -0.0700      0.00000
    311      -0.0561      0.00000
    312       0.0234      0.00000
    313       0.0374      0.00000
    314       0.1001      0.00000
    315       0.1456      0.00000
    316       0.2259      0.00000
    317       0.2539      0.00000
    318       0.3678      0.00000
    319       0.3963      0.00000
    320       0.4108      0.00000
    321       0.4429      0.00000
    322       0.4890      0.00000
    323       0.5155      0.00000
    324       0.5253      0.00000
    325       0.5556      0.00000
    326       0.5896      0.00000
    327       0.6089      0.00000
    328       0.7141      0.00000
    329       1.0147      0.00000
    330       1.0482      0.00000
    331       1.0857      0.00000
    332       1.0997      0.00000
    333       1.1657      0.00000
    334       1.2373      0.00000
    335       1.2734      0.00000
    336       1.3078      0.00000
    337       1.3564      0.00000
    338       1.3827      0.00000
    339       1.3956      0.00000
    340       1.4308      0.00000
    341       2.1826      0.00000
    342       2.2520      0.00000
    343       2.2801      0.00000
    344       2.3213      0.00000
    345       2.3406      0.00000
    346       2.3651      0.00000
    347       2.4725      0.00000
    348       2.5095      0.00000
    349       2.5317      0.00000
    350       2.5719      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6935      1.00000
      2     -51.6587      1.00000
      3     -51.6306      1.00000
      4     -51.6134      1.00000
      5     -51.6113      1.00000
      6     -51.5994      1.00000
      7     -51.5953      1.00000
      8     -51.5813      1.00000
      9     -51.5783      1.00000
     10     -51.5723      1.00000
     11     -51.5691      1.00000
     12     -51.5660      1.00000
     13     -51.5566      1.00000
     14     -51.5542      1.00000
     15     -51.5428      1.00000
     16     -51.5426      1.00000
     17     -51.5075      1.00000
     18     -51.5052      1.00000
     19     -50.1068      1.00000
     20     -49.2867      1.00000
     21     -48.9013      1.00000
     22     -47.5174      1.00000
     23     -47.4856      1.00000
     24     -47.4825      1.00000
     25     -47.4556      1.00000
     26     -47.4330      1.00000
     27     -47.4295      1.00000
     28     -47.4291      1.00000
     29     -47.4267      1.00000
     30     -47.4137      1.00000
     31     -47.3971      1.00000
     32     -47.3931      1.00000
     33     -47.3661      1.00000
     34     -47.3606      1.00000
     35     -47.3459      1.00000
     36     -47.3417      1.00000
     37     -24.9892      1.00000
     38     -24.8697      1.00000
     39     -24.8069      1.00000
     40     -24.8060      1.00000
     41     -24.7796      1.00000
     42     -24.7609      1.00000
     43     -24.7577      1.00000
     44     -24.7205      1.00000
     45     -24.7049      1.00000
     46     -24.6960      1.00000
     47     -24.6562      1.00000
     48     -24.6431      1.00000
     49     -22.7225      1.00000
     50     -22.5381      1.00000
     51     -22.4911      1.00000
     52     -22.4826      1.00000
     53     -22.4687      1.00000
     54     -22.4516      1.00000
     55     -22.4377      1.00000
     56     -22.4294      1.00000
     57     -22.4212      1.00000
     58     -22.4114      1.00000
     59     -22.3818      1.00000
     60     -22.3533      1.00000
     61     -19.5307      1.00000
     62     -19.3862      1.00000
     63     -19.3443      1.00000
     64     -19.3399      1.00000
     65     -19.3325      1.00000
     66     -19.2609      1.00000
     67     -19.2272      1.00000
     68     -17.4788      1.00000
     69     -17.4423      1.00000
     70     -17.4224      1.00000
     71     -17.4174      1.00000
     72     -17.3782      1.00000
     73     -17.3544      1.00000
     74     -16.7835      1.00000
     75     -16.7388      1.00000
     76     -16.7291      1.00000
     77     -16.7109      1.00000
     78     -16.6553      1.00000
     79     -16.6188      1.00000
     80     -15.6519      1.00000
     81     -15.6074      1.00000
     82     -15.5691      1.00000
     83     -15.5563      1.00000
     84     -15.5459      1.00000
     85     -15.4999      1.00000
     86     -14.1569      1.00000
     87     -14.0893      1.00000
     88     -14.0717      1.00000
     89     -14.0393      1.00000
     90     -14.0198      1.00000
     91     -13.9913      1.00000
     92     -13.9558      1.00000
     93     -13.9054      1.00000
     94     -13.8789      1.00000
     95     -13.8449      1.00000
     96     -13.8273      1.00000
     97     -13.8075      1.00000
     98     -12.4300      1.00000
     99     -12.3907      1.00000
    100     -12.3719      1.00000
    101     -12.3595      1.00000
    102     -12.3128      1.00000
    103     -12.2621      1.00000
    104     -12.1059      1.00000
    105     -12.0161      1.00000
    106     -11.9657      1.00000
    107     -11.9106      1.00000
    108     -11.8764      1.00000
    109     -11.8149      1.00000
    110     -11.2530      1.00000
    111     -11.1201      1.00000
    112     -11.0355      1.00000
    113     -10.9335      1.00000
    114     -10.8790      1.00000
    115     -10.8486      1.00000
    116     -10.3558      1.00000
    117     -10.3148      1.00000
    118     -10.2175      1.00000
    119     -10.1440      1.00000
    120     -10.0967      1.00000
    121     -10.0505      1.00000
    122     -10.0144      1.00000
    123      -9.9839      1.00000
    124      -9.9724      1.00000
    125      -9.9491      1.00000
    126      -9.9257      1.00000
    127      -9.8883      1.00000
    128      -9.8680      1.00000
    129      -9.8376      1.00000
    130      -9.7868      1.00000
    131      -9.7558      1.00000
    132      -9.7422      1.00000
    133      -9.7064      1.00000
    134      -9.6731      1.00000
    135      -9.6587      1.00000
    136      -9.6202      1.00000
    137      -9.5827      1.00000
    138      -9.5749      1.00000
    139      -9.5353      1.00000
    140      -9.3721      1.00000
    141      -9.3469      1.00000
    142      -9.3186      1.00000
    143      -9.2079      1.00000
    144      -9.1838      1.00000
    145      -9.1431      1.00000
    146      -8.8097      1.00000
    147      -8.7489      1.00000
    148      -8.6988      1.00000
    149      -8.5621      1.00000
    150      -8.5148      1.00000
    151      -8.4513      1.00000
    152      -8.3233      1.00000
    153      -8.2865      1.00000
    154      -8.2648      1.00000
    155      -8.2094      1.00000
    156      -8.1786      1.00000
    157      -8.1435      1.00000
    158      -8.1230      1.00000
    159      -8.0791      1.00000
    160      -8.0338      1.00000
    161      -8.0109      1.00000
    162      -7.9530      1.00000
    163      -7.9210      1.00000
    164      -7.7011      1.00000
    165      -7.6310      1.00000
    166      -7.5866      1.00000
    167      -7.5698      1.00000
    168      -7.5383      1.00000
    169      -7.4428      1.00000
    170      -7.3766      1.00000
    171      -7.3565      1.00000
    172      -7.3079      1.00000
    173      -7.2599      1.00000
    174      -7.2098      1.00000
    175      -7.1776      1.00000
    176      -7.1279      1.00000
    177      -7.0836      1.00000
    178      -7.0482      1.00000
    179      -7.0284      1.00000
    180      -6.9970      1.00000
    181      -6.9599      1.00000
    182      -6.4673      1.00000
    183      -6.3887      1.00000
    184      -6.3732      1.00000
    185      -6.3146      1.00000
    186      -6.2915      1.00000
    187      -6.2518      1.00000
    188      -6.2000      1.00000
    189      -6.1571      1.00000
    190      -6.0706      1.00000
    191      -6.0274      1.00000
    192      -6.0006      1.00000
    193      -5.9820      1.00000
    194      -5.9626      1.00000
    195      -5.9552      1.00000
    196      -5.9280      1.00000
    197      -5.9112      1.00000
    198      -5.8821      1.00000
    199      -5.8390      1.00000
    200      -5.8024      1.00000
    201      -5.7768      1.00000
    202      -5.7530      1.00000
    203      -5.7378      1.00000
    204      -5.6926      1.00000
    205      -5.6762      1.00000
    206      -5.6374      1.00000
    207      -5.6068      1.00000
    208      -5.5675      1.00000
    209      -5.5178      1.00000
    210      -5.4955      1.00000
    211      -5.4724      1.00000
    212      -5.4461      1.00000
    213      -5.4392      1.00000
    214      -5.3898      1.00000
    215      -5.3552      1.00000
    216      -5.3303      1.00000
    217      -5.2960      1.00000
    218      -5.2479      1.00000
    219      -5.1945      1.00000
    220      -5.1589      1.00000
    221      -5.1412      1.00000
    222      -5.0991      1.00000
    223      -5.0296      1.00000
    224      -4.9708      1.00000
    225      -4.9514      1.00000
    226      -4.9308      1.00000
    227      -4.9011      1.00000
    228      -4.8673      1.00000
    229      -4.8500      1.00000
    230      -4.8423      1.00000
    231      -4.8286      1.00000
    232      -4.8119      1.00000
    233      -4.7898      1.00000
    234      -4.7694      1.00000
    235      -4.7437      1.00000
    236      -4.6945      1.00000
    237      -4.6591      1.00000
    238      -4.6087      1.00000
    239      -4.5784      1.00000
    240      -4.5542      1.00000
    241      -4.5035      1.00000
    242      -4.3926      1.00000
    243      -4.3528      1.00000
    244      -4.3115      1.00000
    245      -4.2063      1.00000
    246      -4.1370      1.00000
    247      -4.1196      1.00000
    248      -4.1099      1.00000
    249      -4.0982      1.00000
    250      -4.0580      1.00000
    251      -4.0275      1.00000
    252      -3.9862      1.00000
    253      -3.9569      1.00000
    254      -3.9216      1.00000
    255      -3.8997      1.00000
    256      -3.7838      1.00000
    257      -3.7431      1.00000
    258      -3.7023      1.00000
    259      -3.6920      1.00000
    260      -3.6457      1.00000
    261      -3.6098      1.00000
    262      -3.5768      1.00000
    263      -3.5437      1.00000
    264      -3.5191      1.00000
    265      -3.4633      1.00000
    266      -3.4193      1.00000
    267      -3.4139      1.00000
    268      -3.3815      1.00000
    269      -3.3626      1.00000
    270      -3.3037      1.00000
    271      -3.2777      1.00000
    272      -3.2421      1.00000
    273      -3.1984      1.00000
    274      -3.1253      1.00000
    275      -2.9265      1.00000
    276      -2.9108      1.00000
    277      -2.8829      1.00000
    278      -2.7011      1.00000
    279      -2.6735      1.00000
    280      -2.6420      1.00000
    281      -2.2682      1.00000
    282      -2.2288      1.00000
    283      -2.1952      1.00000
    284      -2.1695      1.00000
    285      -2.1032      1.00000
    286      -2.0792      1.00000
    287      -1.9825      1.00000
    288      -1.9352      1.00000
    289      -1.9157      1.00000
    290      -1.8572      1.00000
    291      -1.8378      1.00000
    292      -1.6577      1.00000
    293      -1.1514      0.00000
    294      -0.9035      0.00000
    295      -0.4511      0.00000
    296      -0.4179      0.00000
    297      -0.4023      0.00000
    298      -0.3735      0.00000
    299      -0.3535      0.00000
    300      -0.3328      0.00000
    301      -0.3109      0.00000
    302      -0.2458      0.00000
    303      -0.2316      0.00000
    304      -0.2170      0.00000
    305      -0.1713      0.00000
    306      -0.1524      0.00000
    307      -0.1433      0.00000
    308      -0.0999      0.00000
    309      -0.0699      0.00000
    310      -0.0585      0.00000
    311      -0.0437      0.00000
    312       0.0212      0.00000
    313       0.0391      0.00000
    314       0.0979      0.00000
    315       0.1478      0.00000
    316       0.1937      0.00000
    317       0.2557      0.00000
    318       0.3779      0.00000
    319       0.3956      0.00000
    320       0.4157      0.00000
    321       0.4411      0.00000
    322       0.4619      0.00000
    323       0.5112      0.00000
    324       0.5304      0.00000
    325       0.5538      0.00000
    326       0.5831      0.00000
    327       0.6104      0.00000
    328       0.7184      0.00000
    329       1.0249      0.00000
    330       1.0571      0.00000
    331       1.0984      0.00000
    332       1.1172      0.00000
    333       1.1777      0.00000
    334       1.2361      0.00000
    335       1.2468      0.00000
    336       1.3269      0.00000
    337       1.3529      0.00000
    338       1.3680      0.00000
    339       1.3975      0.00000
    340       1.4116      0.00000
    341       2.1546      0.00000
    342       2.2503      0.00000
    343       2.2731      0.00000
    344       2.3444      0.00000
    345       2.3804      0.00000
    346       2.4055      0.00000
    347       2.4448      0.00000
    348       2.4674      0.00000
    349       2.5015      0.00000
    350       2.5565      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.6935      1.00000
      2     -51.6587      1.00000
      3     -51.6306      1.00000
      4     -51.6134      1.00000
      5     -51.6113      1.00000
      6     -51.5994      1.00000
      7     -51.5953      1.00000
      8     -51.5813      1.00000
      9     -51.5783      1.00000
     10     -51.5723      1.00000
     11     -51.5691      1.00000
     12     -51.5660      1.00000
     13     -51.5566      1.00000
     14     -51.5542      1.00000
     15     -51.5428      1.00000
     16     -51.5426      1.00000
     17     -51.5075      1.00000
     18     -51.5052      1.00000
     19     -50.1068      1.00000
     20     -49.2867      1.00000
     21     -48.9013      1.00000
     22     -47.5174      1.00000
     23     -47.4856      1.00000
     24     -47.4825      1.00000
     25     -47.4556      1.00000
     26     -47.4330      1.00000
     27     -47.4295      1.00000
     28     -47.4291      1.00000
     29     -47.4267      1.00000
     30     -47.4137      1.00000
     31     -47.3971      1.00000
     32     -47.3931      1.00000
     33     -47.3661      1.00000
     34     -47.3606      1.00000
     35     -47.3459      1.00000
     36     -47.3417      1.00000
     37     -24.9892      1.00000
     38     -24.8697      1.00000
     39     -24.8069      1.00000
     40     -24.8059      1.00000
     41     -24.7796      1.00000
     42     -24.7609      1.00000
     43     -24.7577      1.00000
     44     -24.7205      1.00000
     45     -24.7049      1.00000
     46     -24.6959      1.00000
     47     -24.6562      1.00000
     48     -24.6431      1.00000
     49     -22.7225      1.00000
     50     -22.5381      1.00000
     51     -22.4911      1.00000
     52     -22.4826      1.00000
     53     -22.4687      1.00000
     54     -22.4516      1.00000
     55     -22.4377      1.00000
     56     -22.4295      1.00000
     57     -22.4212      1.00000
     58     -22.4114      1.00000
     59     -22.3818      1.00000
     60     -22.3533      1.00000
     61     -19.5308      1.00000
     62     -19.3861      1.00000
     63     -19.3442      1.00000
     64     -19.3398      1.00000
     65     -19.3328      1.00000
     66     -19.2608      1.00000
     67     -19.2273      1.00000
     68     -17.4782      1.00000
     69     -17.4396      1.00000
     70     -17.4272      1.00000
     71     -17.4170      1.00000
     72     -17.3773      1.00000
     73     -17.3542      1.00000
     74     -16.7824      1.00000
     75     -16.7401      1.00000
     76     -16.7291      1.00000
     77     -16.7116      1.00000
     78     -16.6545      1.00000
     79     -16.6186      1.00000
     80     -15.6480      1.00000
     81     -15.6085      1.00000
     82     -15.5767      1.00000
     83     -15.5538      1.00000
     84     -15.5423      1.00000
     85     -15.5013      1.00000
     86     -14.1406      1.00000
     87     -14.1182      1.00000
     88     -14.0723      1.00000
     89     -14.0345      1.00000
     90     -14.0076      1.00000
     91     -13.9949      1.00000
     92     -13.9509      1.00000
     93     -13.8961      1.00000
     94     -13.8802      1.00000
     95     -13.8547      1.00000
     96     -13.8261      1.00000
     97     -13.8122      1.00000
     98     -12.4316      1.00000
     99     -12.3922      1.00000
    100     -12.3687      1.00000
    101     -12.3608      1.00000
    102     -12.3119      1.00000
    103     -12.2580      1.00000
    104     -12.1005      1.00000
    105     -12.0262      1.00000
    106     -11.9735      1.00000
    107     -11.9034      1.00000
    108     -11.8702      1.00000
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    343       2.2716      0.00000
    344       2.3453      0.00000
    345       2.3728      0.00000
    346       2.4051      0.00000
    347       2.4370      0.00000
    348       2.4797      0.00000
    349       2.5012      0.00000
    350       2.5577      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.3777      1.00000
      2     -52.2565      1.00000
      3     -52.0375      1.00000
      4     -52.0081      1.00000
      5     -51.9967      1.00000
      6     -51.9834      1.00000
      7     -51.9589      1.00000
      8     -51.9531      1.00000
      9     -51.9468      1.00000
     10     -51.9464      1.00000
     11     -51.9046      1.00000
     12     -51.8960      1.00000
     13     -51.8863      1.00000
     14     -51.8711      1.00000
     15     -51.8556      1.00000
     16     -51.8487      1.00000
     17     -51.8154      1.00000
     18     -51.8083      1.00000
     19     -47.0904      1.00000
     20     -47.0188      1.00000
     21     -46.9569      1.00000
     22     -46.9554      1.00000
     23     -46.9459      1.00000
     24     -46.9439      1.00000
     25     -46.9435      1.00000
     26     -46.9238      1.00000
     27     -46.9227      1.00000
     28     -46.9113      1.00000
     29     -46.9021      1.00000
     30     -46.9010      1.00000
     31     -46.8669      1.00000
     32     -46.8475      1.00000
     33     -46.8458      1.00000
     34     -46.8309      1.00000
     35     -46.8243      1.00000
     36     -46.7914      1.00000
     37     -24.9440      1.00000
     38     -24.8449      1.00000
     39     -24.7839      1.00000
     40     -24.7832      1.00000
     41     -24.7577      1.00000
     42     -24.7394      1.00000
     43     -24.7316      1.00000
     44     -24.6808      1.00000
     45     -24.6732      1.00000
     46     -24.6642      1.00000
     47     -24.6335      1.00000
     48     -24.6207      1.00000
     49     -22.6741      1.00000
     50     -22.5172      1.00000
     51     -22.4723      1.00000
     52     -22.4641      1.00000
     53     -22.4484      1.00000
     54     -22.4351      1.00000
     55     -22.4163      1.00000
     56     -22.4051      1.00000
     57     -22.3949      1.00000
     58     -22.3774      1.00000
     59     -22.3675      1.00000
     60     -22.3385      1.00000
     61     -19.7024      1.00000
     62     -19.3918      1.00000
     63     -19.3519      1.00000
     64     -19.3475      1.00000
     65     -19.3385      1.00000
     66     -19.2651      1.00000
     67     -19.2419      1.00000
     68     -17.4882      1.00000
     69     -17.4505      1.00000
     70     -17.4389      1.00000
     71     -17.4291      1.00000
     72     -17.3839      1.00000
     73     -17.3555      1.00000
     74     -16.7812      1.00000
     75     -16.7407      1.00000
     76     -16.7309      1.00000
     77     -16.7103      1.00000
     78     -16.6532      1.00000
     79     -16.6174      1.00000
     80     -15.6478      1.00000
     81     -15.6218      1.00000
     82     -15.5864      1.00000
     83     -15.5620      1.00000
     84     -15.5538      1.00000
     85     -15.4902      1.00000
     86     -14.1536      1.00000
     87     -14.1328      1.00000
     88     -14.0800      1.00000
     89     -14.0547      1.00000
     90     -14.0082      1.00000
     91     -13.9895      1.00000
     92     -13.9110      1.00000
     93     -13.8844      1.00000
     94     -13.8680      1.00000
     95     -13.8557      1.00000
     96     -13.8267      1.00000
     97     -13.8006      1.00000
     98     -12.4303      1.00000
     99     -12.3925      1.00000
    100     -12.3676      1.00000
    101     -12.3566      1.00000
    102     -12.3119      1.00000
    103     -12.2557      1.00000
    104     -12.0863      1.00000
    105     -11.9988      1.00000
    106     -11.9469      1.00000
    107     -11.8913      1.00000
    108     -11.8461      1.00000
    109     -11.7983      1.00000
    110     -11.1743      1.00000
    111     -11.1055      1.00000
    112     -11.0589      1.00000
    113     -10.9059      1.00000
    114     -10.8727      1.00000
    115     -10.8251      1.00000
    116     -10.2860      1.00000
    117     -10.2130      1.00000
    118     -10.1628      1.00000
    119     -10.1137      1.00000
    120     -10.0698      1.00000
    121     -10.0659      1.00000
    122     -10.0343      1.00000
    123      -9.9648      1.00000
    124      -9.9398      1.00000
    125      -9.9052      1.00000
    126      -9.8711      1.00000
    127      -9.8641      1.00000
    128      -9.8133      1.00000
    129      -9.7922      1.00000
    130      -9.7627      1.00000
    131      -9.7380      1.00000
    132      -9.7070      1.00000
    133      -9.6332      1.00000
    134      -9.6098      1.00000
    135      -9.5904      1.00000
    136      -9.5684      1.00000
    137      -9.5218      1.00000
    138      -9.5032      1.00000
    139      -9.4764      1.00000
    140      -9.2700      1.00000
    141      -9.2514      1.00000
    142      -9.2197      1.00000
    143      -9.1386      1.00000
    144      -9.0998      1.00000
    145      -9.0752      1.00000
    146      -8.7845      1.00000
    147      -8.7321      1.00000
    148      -8.7018      1.00000
    149      -8.5517      1.00000
    150      -8.5101      1.00000
    151      -8.4833      1.00000
    152      -8.3113      1.00000
    153      -8.2696      1.00000
    154      -8.2421      1.00000
    155      -8.1926      1.00000
    156      -8.1825      1.00000
    157      -8.1285      1.00000
    158      -8.1063      1.00000
    159      -8.0859      1.00000
    160      -8.0307      1.00000
    161      -8.0039      1.00000
    162      -7.9877      1.00000
    163      -7.9106      1.00000
    164      -7.8062      1.00000
    165      -7.7907      1.00000
    166      -7.6317      1.00000
    167      -7.5818      1.00000
    168      -7.4879      1.00000
    169      -7.4468      1.00000
    170      -7.4195      1.00000
    171      -7.3761      1.00000
    172      -7.3502      1.00000
    173      -7.2516      1.00000
    174      -7.2362      1.00000
    175      -7.2064      1.00000
    176      -7.1063      1.00000
    177      -7.0959      1.00000
    178      -7.0567      1.00000
    179      -7.0337      1.00000
    180      -7.0183      1.00000
    181      -6.9892      1.00000
    182      -6.6491      1.00000
    183      -6.5167      1.00000
    184      -6.5037      1.00000
    185      -6.4630      1.00000
    186      -6.3993      1.00000
    187      -6.3357      1.00000
    188      -6.2405      1.00000
    189      -6.2096      1.00000
    190      -6.1400      1.00000
    191      -6.0809      1.00000
    192      -6.0605      1.00000
    193      -6.0372      1.00000
    194      -6.0017      1.00000
    195      -5.9929      1.00000
    196      -5.9773      1.00000
    197      -5.9572      1.00000
    198      -5.9355      1.00000
    199      -5.9121      1.00000
    200      -5.8925      1.00000
    201      -5.8738      1.00000
    202      -5.7840      1.00000
    203      -5.7490      1.00000
    204      -5.7422      1.00000
    205      -5.7253      1.00000
    206      -5.6895      1.00000
    207      -5.6535      1.00000
    208      -5.5959      1.00000
    209      -5.5660      1.00000
    210      -5.5391      1.00000
    211      -5.5304      1.00000
    212      -5.4980      1.00000
    213      -5.4836      1.00000
    214      -5.4516      1.00000
    215      -5.4197      1.00000
    216      -5.3912      1.00000
    217      -5.3663      1.00000
    218      -5.3251      1.00000
    219      -5.2795      1.00000
    220      -5.1471      1.00000
    221      -5.1304      1.00000
    222      -5.1131      1.00000
    223      -5.0136      1.00000
    224      -4.9883      1.00000
    225      -4.9607      1.00000
    226      -4.9512      1.00000
    227      -4.9268      1.00000
    228      -4.8985      1.00000
    229      -4.8623      1.00000
    230      -4.8405      1.00000
    231      -4.8158      1.00000
    232      -4.7964      1.00000
    233      -4.7797      1.00000
    234      -4.7339      1.00000
    235      -4.6994      1.00000
    236      -4.6836      1.00000
    237      -4.6485      1.00000
    238      -4.6157      1.00000
    239      -4.5981      1.00000
    240      -4.5707      1.00000
    241      -4.5244      1.00000
    242      -4.5007      1.00000
    243      -4.4639      1.00000
    244      -4.4444      1.00000
    245      -4.4177      1.00000
    246      -4.3834      1.00000
    247      -4.3491      1.00000
    248      -4.3219      1.00000
    249      -4.2717      1.00000
    250      -4.0373      1.00000
    251      -4.0237      1.00000
    252      -4.0088      1.00000
    253      -3.9734      1.00000
    254      -3.9473      1.00000
    255      -3.9443      1.00000
    256      -3.9242      1.00000
    257      -3.8750      1.00000
    258      -3.8381      1.00000
    259      -3.8175      1.00000
    260      -3.7964      1.00000
    261      -3.7571      1.00000
    262      -3.7230      1.00000
    263      -3.7035      1.00000
    264      -3.6428      1.00000
    265      -3.5831      1.00000
    266      -3.5277      1.00000
    267      -3.5114      1.00000
    268      -3.4848      1.00000
    269      -3.4554      1.00000
    270      -3.4095      1.00000
    271      -3.3903      1.00000
    272      -3.3244      1.00000
    273      -3.2383      1.00000
    274      -3.1525      1.00000
    275      -3.1165      1.00000
    276      -3.0906      1.00000
    277      -3.0051      1.00000
    278      -2.9916      1.00000
    279      -2.9214      1.00000
    280      -2.8993      1.00000
    281      -2.8154      1.00000
    282      -2.7289      1.00000
    283      -2.6866      1.00000
    284      -2.5904      1.00000
    285      -2.4552      1.00000
    286      -2.4030      1.00000
    287      -2.2942      1.00000
    288      -2.1446      1.00000
    289      -2.0997      1.00000
    290      -2.0864      1.00000
    291      -1.6291      0.00000
    292      -0.4797      0.00000
    293      -0.3972      0.00000
    294      -0.3413      0.00000
    295      -0.2982      0.00000
    296      -0.2382      0.00000
    297      -0.1808      0.00000
    298      -0.1145      0.00000
    299       0.1247      0.00000
    300       0.1739      0.00000
    301       0.2004      0.00000
    302       0.2268      0.00000
    303       0.2546      0.00000
    304       0.2845      0.00000
    305       0.3090      0.00000
    306       0.3327      0.00000
    307       0.3761      0.00000
    308       0.4310      0.00000
    309       0.4901      0.00000
    310       0.5295      0.00000
    311       0.5993      0.00000
    312       0.6266      0.00000
    313       0.6355      0.00000
    314       0.6431      0.00000
    315       0.6962      0.00000
    316       0.7004      0.00000
    317       0.8335      0.00000
    318       0.8585      0.00000
    319       0.9997      0.00000
    320       1.0376      0.00000
    321       1.0620      0.00000
    322       1.0767      0.00000
    323       1.1157      0.00000
    324       1.1305      0.00000
    325       1.1403      0.00000
    326       1.1547      0.00000
    327       1.1817      0.00000
    328       1.1990      0.00000
    329       1.2113      0.00000
    330       1.2535      0.00000
    331       1.2852      0.00000
    332       1.3561      0.00000
    333       1.3726      0.00000
    334       1.4307      0.00000
    335       1.4879      0.00000
    336       1.6315      0.00000
    337       1.6617      0.00000
    338       1.7383      0.00000
    339       1.7608      0.00000
    340       1.8290      0.00000
    341       1.8583      0.00000
    342       1.9517      0.00000
    343       2.1582      0.00000
    344       2.2042      0.00000
    345       2.3025      0.00000
    346       2.3582      0.00000
    347       2.3719      0.00000
    348       2.4078      0.00000
    349       2.5053      0.00000
    350       2.5446      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.3777      1.00000
      2     -52.2565      1.00000
      3     -52.0375      1.00000
      4     -52.0081      1.00000
      5     -51.9967      1.00000
      6     -51.9834      1.00000
      7     -51.9589      1.00000
      8     -51.9531      1.00000
      9     -51.9468      1.00000
     10     -51.9464      1.00000
     11     -51.9046      1.00000
     12     -51.8960      1.00000
     13     -51.8863      1.00000
     14     -51.8711      1.00000
     15     -51.8556      1.00000
     16     -51.8487      1.00000
     17     -51.8154      1.00000
     18     -51.8083      1.00000
     19     -47.0904      1.00000
     20     -47.0188      1.00000
     21     -46.9569      1.00000
     22     -46.9555      1.00000
     23     -46.9459      1.00000
     24     -46.9439      1.00000
     25     -46.9435      1.00000
     26     -46.9238      1.00000
     27     -46.9227      1.00000
     28     -46.9113      1.00000
     29     -46.9021      1.00000
     30     -46.9010      1.00000
     31     -46.8669      1.00000
     32     -46.8475      1.00000
     33     -46.8458      1.00000
     34     -46.8309      1.00000
     35     -46.8243      1.00000
     36     -46.7914      1.00000
     37     -24.9440      1.00000
     38     -24.8449      1.00000
     39     -24.7838      1.00000
     40     -24.7833      1.00000
     41     -24.7577      1.00000
     42     -24.7394      1.00000
     43     -24.7316      1.00000
     44     -24.6808      1.00000
     45     -24.6732      1.00000
     46     -24.6642      1.00000
     47     -24.6335      1.00000
     48     -24.6208      1.00000
     49     -22.6741      1.00000
     50     -22.5172      1.00000
     51     -22.4723      1.00000
     52     -22.4641      1.00000
     53     -22.4484      1.00000
     54     -22.4351      1.00000
     55     -22.4163      1.00000
     56     -22.4051      1.00000
     57     -22.3949      1.00000
     58     -22.3774      1.00000
     59     -22.3675      1.00000
     60     -22.3385      1.00000
     61     -19.7024      1.00000
     62     -19.3919      1.00000
     63     -19.3520      1.00000
     64     -19.3476      1.00000
     65     -19.3382      1.00000
     66     -19.2651      1.00000
     67     -19.2419      1.00000
     68     -17.4893      1.00000
     69     -17.4540      1.00000
     70     -17.4344      1.00000
     71     -17.4303      1.00000
     72     -17.3834      1.00000
     73     -17.3550      1.00000
     74     -16.7822      1.00000
     75     -16.7400      1.00000
     76     -16.7305      1.00000
     77     -16.7095      1.00000
     78     -16.6528      1.00000
     79     -16.6169      1.00000
     80     -15.6616      1.00000
     81     -15.6183      1.00000
     82     -15.5766      1.00000
     83     -15.5637      1.00000
     84     -15.5565      1.00000
     85     -15.4907      1.00000
     86     -14.1497      1.00000
     87     -14.0860      1.00000
     88     -14.0695      1.00000
     89     -14.0371      1.00000
     90     -14.0114      1.00000
     91     -13.9850      1.00000
     92     -13.9539      1.00000
     93     -13.9091      1.00000
     94     -13.8854      1.00000
     95     -13.8445      1.00000
     96     -13.8372      1.00000
     97     -13.8032      1.00000
     98     -12.4285      1.00000
     99     -12.3892      1.00000
    100     -12.3693      1.00000
    101     -12.3556      1.00000
    102     -12.3080      1.00000
    103     -12.2564      1.00000
    104     -12.0808      1.00000
    105     -11.9828      1.00000
    106     -11.9464      1.00000
    107     -11.8836      1.00000
    108     -11.8527      1.00000
    109     -11.8017      1.00000
    110     -11.2228      1.00000
    111     -11.1039      1.00000
    112     -11.0209      1.00000
    113     -10.9178      1.00000
    114     -10.8663      1.00000
    115     -10.8274      1.00000
    116     -10.2915      1.00000
    117     -10.2369      1.00000
    118     -10.1636      1.00000
    119     -10.1162      1.00000
    120     -10.0686      1.00000
    121     -10.0300      1.00000
    122      -9.9771      1.00000
    123      -9.9557      1.00000
    124      -9.9376      1.00000
    125      -9.9260      1.00000
    126      -9.8959      1.00000
    127      -9.8651      1.00000
    128      -9.8190      1.00000
    129      -9.7945      1.00000
    130      -9.7622      1.00000
    131      -9.7238      1.00000
    132      -9.6944      1.00000
    133      -9.6616      1.00000
    134      -9.6393      1.00000
    135      -9.6032      1.00000
    136      -9.5554      1.00000
    137      -9.5385      1.00000
    138      -9.5095      1.00000
    139      -9.4814      1.00000
    140      -9.2708      1.00000
    141      -9.2503      1.00000
    142      -9.2296      1.00000
    143      -9.1345      1.00000
    144      -9.1080      1.00000
    145      -9.0725      1.00000
    146      -8.7787      1.00000
    147      -8.7141      1.00000
    148      -8.6701      1.00000
    149      -8.5425      1.00000
    150      -8.4893      1.00000
    151      -8.4313      1.00000
    152      -8.3065      1.00000
    153      -8.2721      1.00000
    154      -8.2666      1.00000
    155      -8.2056      1.00000
    156      -8.1747      1.00000
    157      -8.1382      1.00000
    158      -8.1162      1.00000
    159      -8.0905      1.00000
    160      -8.0550      1.00000
    161      -8.0137      1.00000
    162      -7.9839      1.00000
    163      -7.9265      1.00000
    164      -7.7488      1.00000
    165      -7.6819      1.00000
    166      -7.6496      1.00000
    167      -7.6076      1.00000
    168      -7.5789      1.00000
    169      -7.4721      1.00000
    170      -7.4104      1.00000
    171      -7.3954      1.00000
    172      -7.3563      1.00000
    173      -7.2902      1.00000
    174      -7.2241      1.00000
    175      -7.2085      1.00000
    176      -7.1486      1.00000
    177      -7.1268      1.00000
    178      -7.0641      1.00000
    179      -7.0296      1.00000
    180      -6.9934      1.00000
    181      -6.9437      1.00000
    182      -6.6549      1.00000
    183      -6.5150      1.00000
    184      -6.4871      1.00000
    185      -6.4239      1.00000
    186      -6.3827      1.00000
    187      -6.3254      1.00000
    188      -6.2473      1.00000
    189      -6.1766      1.00000
    190      -6.1288      1.00000
    191      -6.0884      1.00000
    192      -6.0533      1.00000
    193      -6.0378      1.00000
    194      -6.0256      1.00000
    195      -5.9981      1.00000
    196      -5.9773      1.00000
    197      -5.9657      1.00000
    198      -5.9368      1.00000
    199      -5.9100      1.00000
    200      -5.9021      1.00000
    201      -5.8617      1.00000
    202      -5.7798      1.00000
    203      -5.7590      1.00000
    204      -5.7428      1.00000
    205      -5.7209      1.00000
    206      -5.6894      1.00000
    207      -5.6690      1.00000
    208      -5.6061      1.00000
    209      -5.5730      1.00000
    210      -5.5321      1.00000
    211      -5.5194      1.00000
    212      -5.4938      1.00000
    213      -5.4835      1.00000
    214      -5.4576      1.00000
    215      -5.4153      1.00000
    216      -5.4009      1.00000
    217      -5.3720      1.00000
    218      -5.3137      1.00000
    219      -5.2728      1.00000
    220      -5.1541      1.00000
    221      -5.1237      1.00000
    222      -5.0927      1.00000
    223      -5.0267      1.00000
    224      -4.9880      1.00000
    225      -4.9646      1.00000
    226      -4.9546      1.00000
    227      -4.9261      1.00000
    228      -4.8948      1.00000
    229      -4.8694      1.00000
    230      -4.8370      1.00000
    231      -4.8182      1.00000
    232      -4.7927      1.00000
    233      -4.7613      1.00000
    234      -4.7439      1.00000
    235      -4.7290      1.00000
    236      -4.6925      1.00000
    237      -4.6647      1.00000
    238      -4.6203      1.00000
    239      -4.5843      1.00000
    240      -4.5491      1.00000
    241      -4.5186      1.00000
    242      -4.4880      1.00000
    243      -4.4810      1.00000
    244      -4.4477      1.00000
    245      -4.4229      1.00000
    246      -4.3831      1.00000
    247      -4.3548      1.00000
    248      -4.3353      1.00000
    249      -4.2862      1.00000
    250      -4.0358      1.00000
    251      -4.0209      1.00000
    252      -3.9909      1.00000
    253      -3.9659      1.00000
    254      -3.9452      1.00000
    255      -3.9379      1.00000
    256      -3.8971      1.00000
    257      -3.8655      1.00000
    258      -3.8484      1.00000
    259      -3.8206      1.00000
    260      -3.8110      1.00000
    261      -3.7763      1.00000
    262      -3.7191      1.00000
    263      -3.6903      1.00000
    264      -3.6447      1.00000
    265      -3.5806      1.00000
    266      -3.5189      1.00000
    267      -3.5134      1.00000
    268      -3.4825      1.00000
    269      -3.4531      1.00000
    270      -3.4174      1.00000
    271      -3.3645      1.00000
    272      -3.3341      1.00000
    273      -3.2447      1.00000
    274      -3.1883      1.00000
    275      -3.1060      1.00000
    276      -3.0984      1.00000
    277      -3.0400      1.00000
    278      -2.9708      1.00000
    279      -2.9288      1.00000
    280      -2.8603      1.00000
    281      -2.7854      1.00000
    282      -2.7246      1.00000
    283      -2.7014      1.00000
    284      -2.5972      1.00000
    285      -2.4696      1.00000
    286      -2.3994      1.00000
    287      -2.3032      1.00000
    288      -2.1629      1.00000
    289      -2.1234      1.00000
    290      -2.0391      1.00000
    291      -1.6293      0.00000
    292      -0.4718      0.00000
    293      -0.4170      0.00000
    294      -0.3390      0.00000
    295      -0.3077      0.00000
    296      -0.2400      0.00000
    297      -0.1635      0.00000
    298      -0.1032      0.00000
    299       0.1257      0.00000
    300       0.1772      0.00000
    301       0.2072      0.00000
    302       0.2297      0.00000
    303       0.2480      0.00000
    304       0.2838      0.00000
    305       0.3082      0.00000
    306       0.3227      0.00000
    307       0.3740      0.00000
    308       0.3928      0.00000
    309       0.5087      0.00000
    310       0.5442      0.00000
    311       0.5838      0.00000
    312       0.6079      0.00000
    313       0.6380      0.00000
    314       0.6499      0.00000
    315       0.6951      0.00000
    316       0.7171      0.00000
    317       0.8459      0.00000
    318       0.8774      0.00000
    319       1.0134      0.00000
    320       1.0397      0.00000
    321       1.0600      0.00000
    322       1.0956      0.00000
    323       1.1086      0.00000
    324       1.1142      0.00000
    325       1.1357      0.00000
    326       1.1586      0.00000
    327       1.1940      0.00000
    328       1.2028      0.00000
    329       1.2334      0.00000
    330       1.2394      0.00000
    331       1.2721      0.00000
    332       1.3021      0.00000
    333       1.3677      0.00000
    334       1.3883      0.00000
    335       1.5511      0.00000
    336       1.5762      0.00000
    337       1.6433      0.00000
    338       1.7270      0.00000
    339       1.7655      0.00000
    340       1.8776      0.00000
    341       1.9387      0.00000
    342       1.9904      0.00000
    343       2.1078      0.00000
    344       2.1504      0.00000
    345       2.2517      0.00000
    346       2.3548      0.00000
    347       2.4014      0.00000
    348       2.4656      0.00000
    349       2.4929      0.00000
    350       2.5208      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.3777      1.00000
      2     -52.2565      1.00000
      3     -52.0375      1.00000
      4     -52.0081      1.00000
      5     -51.9967      1.00000
      6     -51.9834      1.00000
      7     -51.9589      1.00000
      8     -51.9531      1.00000
      9     -51.9469      1.00000
     10     -51.9464      1.00000
     11     -51.9046      1.00000
     12     -51.8960      1.00000
     13     -51.8863      1.00000
     14     -51.8711      1.00000
     15     -51.8556      1.00000
     16     -51.8487      1.00000
     17     -51.8154      1.00000
     18     -51.8083      1.00000
     19     -47.0904      1.00000
     20     -47.0188      1.00000
     21     -46.9569      1.00000
     22     -46.9555      1.00000
     23     -46.9459      1.00000
     24     -46.9439      1.00000
     25     -46.9435      1.00000
     26     -46.9238      1.00000
     27     -46.9227      1.00000
     28     -46.9113      1.00000
     29     -46.9021      1.00000
     30     -46.9010      1.00000
     31     -46.8669      1.00000
     32     -46.8475      1.00000
     33     -46.8458      1.00000
     34     -46.8309      1.00000
     35     -46.8243      1.00000
     36     -46.7914      1.00000
     37     -24.9440      1.00000
     38     -24.8449      1.00000
     39     -24.7838      1.00000
     40     -24.7833      1.00000
     41     -24.7577      1.00000
     42     -24.7394      1.00000
     43     -24.7316      1.00000
     44     -24.6808      1.00000
     45     -24.6732      1.00000
     46     -24.6642      1.00000
     47     -24.6335      1.00000
     48     -24.6208      1.00000
     49     -22.6741      1.00000
     50     -22.5172      1.00000
     51     -22.4723      1.00000
     52     -22.4641      1.00000
     53     -22.4484      1.00000
     54     -22.4351      1.00000
     55     -22.4163      1.00000
     56     -22.4051      1.00000
     57     -22.3949      1.00000
     58     -22.3774      1.00000
     59     -22.3675      1.00000
     60     -22.3385      1.00000
     61     -19.7024      1.00000
     62     -19.3918      1.00000
     63     -19.3520      1.00000
     64     -19.3475      1.00000
     65     -19.3385      1.00000
     66     -19.2651      1.00000
     67     -19.2420      1.00000
     68     -17.4886      1.00000
     69     -17.4511      1.00000
     70     -17.4399      1.00000
     71     -17.4294      1.00000
     72     -17.3826      1.00000
     73     -17.3548      1.00000
     74     -16.7811      1.00000
     75     -16.7414      1.00000
     76     -16.7305      1.00000
     77     -16.7102      1.00000
     78     -16.6520      1.00000
     79     -16.6167      1.00000
     80     -15.6567      1.00000
     81     -15.6211      1.00000
     82     -15.5844      1.00000
     83     -15.5600      1.00000
     84     -15.5533      1.00000
     85     -15.4920      1.00000
     86     -14.1366      1.00000
     87     -14.1138      1.00000
     88     -14.0696      1.00000
     89     -14.0281      1.00000
     90     -14.0010      1.00000
     91     -13.9872      1.00000
     92     -13.9503      1.00000
     93     -13.8993      1.00000
     94     -13.8886      1.00000
     95     -13.8559      1.00000
     96     -13.8313      1.00000
     97     -13.8106      1.00000
     98     -12.4300      1.00000
     99     -12.3910      1.00000
    100     -12.3664      1.00000
    101     -12.3569      1.00000
    102     -12.3067      1.00000
    103     -12.2524      1.00000
    104     -12.0784      1.00000
    105     -11.9919      1.00000
    106     -11.9449      1.00000
    107     -11.8867      1.00000
    108     -11.8466      1.00000
    109     -11.8040      1.00000
    110     -11.2146      1.00000
    111     -11.1048      1.00000
    112     -11.0302      1.00000
    113     -10.9091      1.00000
    114     -10.8775      1.00000
    115     -10.8205      1.00000
    116     -10.2993      1.00000
    117     -10.2466      1.00000
    118     -10.1353      1.00000
    119     -10.1270      1.00000
    120     -10.0734      1.00000
    121     -10.0154      1.00000
    122      -9.9852      1.00000
    123      -9.9534      1.00000
    124      -9.9479      1.00000
    125      -9.9296      1.00000
    126      -9.8862      1.00000
    127      -9.8620      1.00000
    128      -9.8113      1.00000
    129      -9.7888      1.00000
    130      -9.7726      1.00000
    131      -9.7199      1.00000
    132      -9.6998      1.00000
    133      -9.6593      1.00000
    134      -9.6458      1.00000
    135      -9.6046      1.00000
    136      -9.5604      1.00000
    137      -9.5423      1.00000
    138      -9.5028      1.00000
    139      -9.4812      1.00000
    140      -9.2708      1.00000
    141      -9.2516      1.00000
    142      -9.2277      1.00000
    143      -9.1305      1.00000
    144      -9.1140      1.00000
    145      -9.0715      1.00000
    146      -8.7554      1.00000
    147      -8.7249      1.00000
    148      -8.6842      1.00000
    149      -8.5206      1.00000
    150      -8.5060      1.00000
    151      -8.4433      1.00000
    152      -8.3112      1.00000
    153      -8.2663      1.00000
    154      -8.2463      1.00000
    155      -8.2014      1.00000
    156      -8.1768      1.00000
    157      -8.1442      1.00000
    158      -8.1190      1.00000
    159      -8.1035      1.00000
    160      -8.0438      1.00000
    161      -8.0230      1.00000
    162      -7.9679      1.00000
    163      -7.9353      1.00000
    164      -7.7556      1.00000
    165      -7.6970      1.00000
    166      -7.6276      1.00000
    167      -7.6034      1.00000
    168      -7.5635      1.00000
    169      -7.4508      1.00000
    170      -7.4365      1.00000
    171      -7.3938      1.00000
    172      -7.3664      1.00000
    173      -7.3139      1.00000
    174      -7.2293      1.00000
    175      -7.1911      1.00000
    176      -7.1467      1.00000
    177      -7.1050      1.00000
    178      -7.0645      1.00000
    179      -7.0362      1.00000
    180      -7.0024      1.00000
    181      -6.9496      1.00000
    182      -6.6623      1.00000
    183      -6.5102      1.00000
    184      -6.4771      1.00000
    185      -6.4463      1.00000
    186      -6.3745      1.00000
    187      -6.3025      1.00000
    188      -6.2430      1.00000
    189      -6.2002      1.00000
    190      -6.1263      1.00000
    191      -6.0905      1.00000
    192      -6.0524      1.00000
    193      -6.0413      1.00000
    194      -6.0108      1.00000
    195      -5.9994      1.00000
    196      -5.9856      1.00000
    197      -5.9560      1.00000
    198      -5.9419      1.00000
    199      -5.9175      1.00000
    200      -5.8961      1.00000
    201      -5.8626      1.00000
    202      -5.7876      1.00000
    203      -5.7590      1.00000
    204      -5.7327      1.00000
    205      -5.7111      1.00000
    206      -5.6983      1.00000
    207      -5.6539      1.00000
    208      -5.6141      1.00000
    209      -5.5775      1.00000
    210      -5.5384      1.00000
    211      -5.5228      1.00000
    212      -5.4988      1.00000
    213      -5.4740      1.00000
    214      -5.4506      1.00000
    215      -5.4240      1.00000
    216      -5.3999      1.00000
    217      -5.3596      1.00000
    218      -5.3224      1.00000
    219      -5.2726      1.00000
    220      -5.1498      1.00000
    221      -5.1325      1.00000
    222      -5.0870      1.00000
    223      -5.0159      1.00000
    224      -4.9969      1.00000
    225      -4.9671      1.00000
    226      -4.9506      1.00000
    227      -4.9397      1.00000
    228      -4.8884      1.00000
    229      -4.8684      1.00000
    230      -4.8276      1.00000
    231      -4.8208      1.00000
    232      -4.7969      1.00000
    233      -4.7672      1.00000
    234      -4.7479      1.00000
    235      -4.7131      1.00000
    236      -4.6857      1.00000
    237      -4.6691      1.00000
    238      -4.6281      1.00000
    239      -4.6024      1.00000
    240      -4.5542      1.00000
    241      -4.5308      1.00000
    242      -4.4819      1.00000
    243      -4.4675      1.00000
    244      -4.4441      1.00000
    245      -4.4071      1.00000
    246      -4.3843      1.00000
    247      -4.3550      1.00000
    248      -4.3321      1.00000
    249      -4.2897      1.00000
    250      -4.0391      1.00000
    251      -4.0122      1.00000
    252      -4.0078      1.00000
    253      -3.9740      1.00000
    254      -3.9486      1.00000
    255      -3.9377      1.00000
    256      -3.8842      1.00000
    257      -3.8529      1.00000
    258      -3.8423      1.00000
    259      -3.8304      1.00000
    260      -3.8096      1.00000
    261      -3.7854      1.00000
    262      -3.7263      1.00000
    263      -3.6904      1.00000
    264      -3.6256      1.00000
    265      -3.5802      1.00000
    266      -3.5217      1.00000
    267      -3.5116      1.00000
    268      -3.4845      1.00000
    269      -3.4496      1.00000
    270      -3.4140      1.00000
    271      -3.3867      1.00000
    272      -3.3315      1.00000
    273      -3.2474      1.00000
    274      -3.1650      1.00000
    275      -3.1390      1.00000
    276      -3.0752      1.00000
    277      -3.0355      1.00000
    278      -2.9981      1.00000
    279      -2.9036      1.00000
    280      -2.8460      1.00000
    281      -2.7960      1.00000
    282      -2.7436      1.00000
    283      -2.7041      1.00000
    284      -2.5897      1.00000
    285      -2.4490      1.00000
    286      -2.4144      1.00000
    287      -2.3163      1.00000
    288      -2.1491      1.00000
    289      -2.0915      1.00000
    290      -2.0734      1.00000
    291      -1.6291      0.00000
    292      -0.4754      0.00000
    293      -0.3878      0.00000
    294      -0.3563      0.00000
    295      -0.3326      0.00000
    296      -0.2223      0.00000
    297      -0.1594      0.00000
    298      -0.1115      0.00000
    299       0.1374      0.00000
    300       0.1710      0.00000
    301       0.1989      0.00000
    302       0.2196      0.00000
    303       0.2496      0.00000
    304       0.2934      0.00000
    305       0.3114      0.00000
    306       0.3263      0.00000
    307       0.3692      0.00000
    308       0.4087      0.00000
    309       0.5005      0.00000
    310       0.5478      0.00000
    311       0.5742      0.00000
    312       0.6141      0.00000
    313       0.6348      0.00000
    314       0.6501      0.00000
    315       0.6901      0.00000
    316       0.7252      0.00000
    317       0.8391      0.00000
    318       0.8755      0.00000
    319       1.0150      0.00000
    320       1.0394      0.00000
    321       1.0658      0.00000
    322       1.0851      0.00000
    323       1.1071      0.00000
    324       1.1198      0.00000
    325       1.1411      0.00000
    326       1.1583      0.00000
    327       1.1838      0.00000
    328       1.2134      0.00000
    329       1.2174      0.00000
    330       1.2424      0.00000
    331       1.2722      0.00000
    332       1.3119      0.00000
    333       1.3579      0.00000
    334       1.4074      0.00000
    335       1.5304      0.00000
    336       1.5943      0.00000
    337       1.6489      0.00000
    338       1.7109      0.00000
    339       1.7773      0.00000
    340       1.8513      0.00000
    341       1.9006      0.00000
    342       2.0711      0.00000
    343       2.1100      0.00000
    344       2.1748      0.00000
    345       2.2384      0.00000
    346       2.3341      0.00000
    347       2.4066      0.00000
    348       2.4245      0.00000
    349       2.4784      0.00000
    350       2.5248      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.3777      1.00000
      2     -52.2565      1.00000
      3     -52.0375      1.00000
      4     -52.0081      1.00000
      5     -51.9967      1.00000
      6     -51.9834      1.00000
      7     -51.9589      1.00000
      8     -51.9531      1.00000
      9     -51.9468      1.00000
     10     -51.9464      1.00000
     11     -51.9046      1.00000
     12     -51.8960      1.00000
     13     -51.8863      1.00000
     14     -51.8711      1.00000
     15     -51.8556      1.00000
     16     -51.8487      1.00000
     17     -51.8154      1.00000
     18     -51.8083      1.00000
     19     -47.0904      1.00000
     20     -47.0188      1.00000
     21     -46.9569      1.00000
     22     -46.9555      1.00000
     23     -46.9459      1.00000
     24     -46.9439      1.00000
     25     -46.9435      1.00000
     26     -46.9238      1.00000
     27     -46.9227      1.00000
     28     -46.9113      1.00000
     29     -46.9021      1.00000
     30     -46.9010      1.00000
     31     -46.8669      1.00000
     32     -46.8475      1.00000
     33     -46.8458      1.00000
     34     -46.8309      1.00000
     35     -46.8243      1.00000
     36     -46.7914      1.00000
     37     -24.9440      1.00000
     38     -24.8449      1.00000
     39     -24.7837      1.00000
     40     -24.7833      1.00000
     41     -24.7577      1.00000
     42     -24.7394      1.00000
     43     -24.7316      1.00000
     44     -24.6808      1.00000
     45     -24.6732      1.00000
     46     -24.6642      1.00000
     47     -24.6335      1.00000
     48     -24.6208      1.00000
     49     -22.6741      1.00000
     50     -22.5172      1.00000
     51     -22.4723      1.00000
     52     -22.4641      1.00000
     53     -22.4484      1.00000
     54     -22.4351      1.00000
     55     -22.4163      1.00000
     56     -22.4051      1.00000
     57     -22.3949      1.00000
     58     -22.3774      1.00000
     59     -22.3675      1.00000
     60     -22.3385      1.00000
     61     -19.7024      1.00000
     62     -19.3919      1.00000
     63     -19.3520      1.00000
     64     -19.3476      1.00000
     65     -19.3383      1.00000
     66     -19.2651      1.00000
     67     -19.2420      1.00000
     68     -17.4897      1.00000
     69     -17.4534      1.00000
     70     -17.4342      1.00000
     71     -17.4307      1.00000
     72     -17.3830      1.00000
     73     -17.3554      1.00000
     74     -16.7820      1.00000
     75     -16.7397      1.00000
     76     -16.7306      1.00000
     77     -16.7097      1.00000
     78     -16.6525      1.00000
     79     -16.6173      1.00000
     80     -15.6628      1.00000
     81     -15.6163      1.00000
     82     -15.5747      1.00000
     83     -15.5629      1.00000
     84     -15.5594      1.00000
     85     -15.4914      1.00000
     86     -14.1278      1.00000
     87     -14.1017      1.00000
     88     -14.0634      1.00000
     89     -14.0485      1.00000
     90     -14.0188      1.00000
     91     -13.9983      1.00000
     92     -13.9503      1.00000
     93     -13.8957      1.00000
     94     -13.8687      1.00000
     95     -13.8573      1.00000
     96     -13.8352      1.00000
     97     -13.8061      1.00000
     98     -12.4283      1.00000
     99     -12.3906      1.00000
    100     -12.3683      1.00000
    101     -12.3551      1.00000
    102     -12.3102      1.00000
    103     -12.2517      1.00000
    104     -12.0770      1.00000
    105     -11.9867      1.00000
    106     -11.9507      1.00000
    107     -11.8878      1.00000
    108     -11.8485      1.00000
    109     -11.8026      1.00000
    110     -11.2208      1.00000
    111     -11.0867      1.00000
    112     -11.0362      1.00000
    113     -10.9131      1.00000
    114     -10.8826      1.00000
    115     -10.8156      1.00000
    116     -10.3012      1.00000
    117     -10.2457      1.00000
    118     -10.1482      1.00000
    119     -10.1021      1.00000
    120     -10.0610      1.00000
    121     -10.0407      1.00000
    122      -9.9834      1.00000
    123      -9.9567      1.00000
    124      -9.9405      1.00000
    125      -9.9221      1.00000
    126      -9.8971      1.00000
    127      -9.8724      1.00000
    128      -9.8067      1.00000
    129      -9.7905      1.00000
    130      -9.7680      1.00000
    131      -9.7347      1.00000
    132      -9.6822      1.00000
    133      -9.6655      1.00000
    134      -9.6560      1.00000
    135      -9.5966      1.00000
    136      -9.5626      1.00000
    137      -9.5327      1.00000
    138      -9.5079      1.00000
    139      -9.4736      1.00000
    140      -9.2716      1.00000
    141      -9.2497      1.00000
    142      -9.2273      1.00000
    143      -9.1349      1.00000
    144      -9.1094      1.00000
    145      -9.0731      1.00000
    146      -8.7639      1.00000
    147      -8.7012      1.00000
    148      -8.6821      1.00000
    149      -8.5568      1.00000
    150      -8.4838      1.00000
    151      -8.4426      1.00000
    152      -8.3182      1.00000
    153      -8.2844      1.00000
    154      -8.2588      1.00000
    155      -8.2020      1.00000
    156      -8.1692      1.00000
    157      -8.1471      1.00000
    158      -8.1067      1.00000
    159      -8.0793      1.00000
    160      -8.0547      1.00000
    161      -8.0192      1.00000
    162      -7.9802      1.00000
    163      -7.9230      1.00000
    164      -7.7286      1.00000
    165      -7.6840      1.00000
    166      -7.6596      1.00000
    167      -7.6231      1.00000
    168      -7.5854      1.00000
    169      -7.4574      1.00000
    170      -7.4204      1.00000
    171      -7.3842      1.00000
    172      -7.3647      1.00000
    173      -7.2984      1.00000
    174      -7.2258      1.00000
    175      -7.2070      1.00000
    176      -7.1357      1.00000
    177      -7.1172      1.00000
    178      -7.0573      1.00000
    179      -7.0229      1.00000
    180      -6.9859      1.00000
    181      -6.9761      1.00000
    182      -6.6565      1.00000
    183      -6.5072      1.00000
    184      -6.4771      1.00000
    185      -6.4288      1.00000
    186      -6.3762      1.00000
    187      -6.3313      1.00000
    188      -6.2455      1.00000
    189      -6.1787      1.00000
    190      -6.1326      1.00000
    191      -6.0882      1.00000
    192      -6.0586      1.00000
    193      -6.0550      1.00000
    194      -6.0362      1.00000
    195      -6.0035      1.00000
    196      -5.9760      1.00000
    197      -5.9537      1.00000
    198      -5.9272      1.00000
    199      -5.9032      1.00000
    200      -5.8986      1.00000
    201      -5.8687      1.00000
    202      -5.7770      1.00000
    203      -5.7601      1.00000
    204      -5.7413      1.00000
    205      -5.7173      1.00000
    206      -5.6994      1.00000
    207      -5.6570      1.00000
    208      -5.5987      1.00000
    209      -5.5745      1.00000
    210      -5.5378      1.00000
    211      -5.5324      1.00000
    212      -5.4925      1.00000
    213      -5.4773      1.00000
    214      -5.4547      1.00000
    215      -5.4156      1.00000
    216      -5.3895      1.00000
    217      -5.3785      1.00000
    218      -5.3159      1.00000
    219      -5.2773      1.00000
    220      -5.1527      1.00000
    221      -5.1266      1.00000
    222      -5.0858      1.00000
    223      -5.0258      1.00000
    224      -4.9823      1.00000
    225      -4.9593      1.00000
    226      -4.9514      1.00000
    227      -4.9402      1.00000
    228      -4.8896      1.00000
    229      -4.8798      1.00000
    230      -4.8453      1.00000
    231      -4.8103      1.00000
    232      -4.7840      1.00000
    233      -4.7651      1.00000
    234      -4.7517      1.00000
    235      -4.7193      1.00000
    236      -4.6944      1.00000
    237      -4.6695      1.00000
    238      -4.6212      1.00000
    239      -4.5922      1.00000
    240      -4.5398      1.00000
    241      -4.5275      1.00000
    242      -4.5045      1.00000
    243      -4.4673      1.00000
    244      -4.4364      1.00000
    245      -4.4258      1.00000
    246      -4.3900      1.00000
    247      -4.3553      1.00000
    248      -4.3269      1.00000
    249      -4.2820      1.00000
    250      -4.0251      1.00000
    251      -4.0150      1.00000
    252      -3.9989      1.00000
    253      -3.9625      1.00000
    254      -3.9542      1.00000
    255      -3.9435      1.00000
    256      -3.8871      1.00000
    257      -3.8641      1.00000
    258      -3.8476      1.00000
    259      -3.8341      1.00000
    260      -3.8058      1.00000
    261      -3.7809      1.00000
    262      -3.7266      1.00000
    263      -3.6908      1.00000
    264      -3.6419      1.00000
    265      -3.5786      1.00000
    266      -3.5268      1.00000
    267      -3.5090      1.00000
    268      -3.4738      1.00000
    269      -3.4464      1.00000
    270      -3.4096      1.00000
    271      -3.3744      1.00000
    272      -3.3331      1.00000
    273      -3.2563      1.00000
    274      -3.1699      1.00000
    275      -3.1244      1.00000
    276      -3.0936      1.00000
    277      -3.0379      1.00000
    278      -2.9686      1.00000
    279      -2.9435      1.00000
    280      -2.8447      1.00000
    281      -2.7804      1.00000
    282      -2.7300      1.00000
    283      -2.7084      1.00000
    284      -2.5957      1.00000
    285      -2.4637      1.00000
    286      -2.4044      1.00000
    287      -2.3054      1.00000
    288      -2.1602      1.00000
    289      -2.1203      1.00000
    290      -2.0426      1.00000
    291      -1.6287      0.00000
    292      -0.4716      0.00000
    293      -0.4210      0.00000
    294      -0.3382      0.00000
    295      -0.3065      0.00000
    296      -0.2363      0.00000
    297      -0.1682      0.00000
    298      -0.0988      0.00000
    299       0.1340      0.00000
    300       0.1756      0.00000
    301       0.1948      0.00000
    302       0.2205      0.00000
    303       0.2597      0.00000
    304       0.2871      0.00000
    305       0.3120      0.00000
    306       0.3210      0.00000
    307       0.3705      0.00000
    308       0.3950      0.00000
    309       0.5056      0.00000
    310       0.5460      0.00000
    311       0.5780      0.00000
    312       0.6149      0.00000
    313       0.6362      0.00000
    314       0.6477      0.00000
    315       0.6918      0.00000
    316       0.7218      0.00000
    317       0.8520      0.00000
    318       0.8702      0.00000
    319       1.0156      0.00000
    320       1.0404      0.00000
    321       1.0674      0.00000
    322       1.0810      0.00000
    323       1.1080      0.00000
    324       1.1150      0.00000
    325       1.1389      0.00000
    326       1.1544      0.00000
    327       1.1922      0.00000
    328       1.2095      0.00000
    329       1.2267      0.00000
    330       1.2407      0.00000
    331       1.2849      0.00000
    332       1.3013      0.00000
    333       1.3598      0.00000
    334       1.3860      0.00000
    335       1.5377      0.00000
    336       1.6059      0.00000
    337       1.6469      0.00000
    338       1.6990      0.00000
    339       1.7873      0.00000
    340       1.8789      0.00000
    341       1.9406      0.00000
    342       1.9848      0.00000
    343       2.1007      0.00000
    344       2.1445      0.00000
    345       2.2571      0.00000
    346       2.3550      0.00000
    347       2.4120      0.00000
    348       2.4628      0.00000
    349       2.4878      0.00000
    350       2.5158      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
-49.083  -0.001  -0.009  10.905   0.002   0.004   0.002  -0.010
 -0.001 -49.082   0.016   0.002  10.902  -0.006  -0.001  -0.022
 -0.009   0.016 -49.081   0.004  -0.006  10.904  -0.022  -0.001
 10.905   0.002   0.004   4.326   0.001  -0.001   0.001   0.001
  0.002  10.902  -0.006   0.001   4.325   0.002  -0.000   0.007
  0.004  -0.006  10.904  -0.001   0.002   4.327   0.004  -0.000
  0.002  -0.001  -0.022   0.001  -0.000   0.004  -8.797   0.009
 -0.010  -0.022  -0.001   0.001   0.007  -0.000   0.009  -8.796
  0.013  -0.017  -0.001  -0.003   0.007  -0.000   0.005  -0.017
 -0.001  -0.002  -0.013  -0.000  -0.001   0.003   0.012  -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  -9.203   0.009
 -0.010  -0.022  -0.001   0.001   0.007  -0.000   0.009  -9.203
  0.013  -0.016  -0.001  -0.003   0.007  -0.000   0.005  -0.017
 -0.001  -0.002  -0.012  -0.000  -0.001   0.003   0.011  -0.007
  0.022  -0.001  -0.001  -0.008   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
-45.906   0.035  -0.003   9.454  -0.014   0.001   0.007  -0.029
  0.035 -45.947   0.006  -0.014   9.470  -0.002  -0.004  -0.028
 -0.003   0.006 -45.931   0.001  -0.002   9.465  -0.044  -0.004
  9.454  -0.014   0.001   4.825   0.004  -0.001  -0.003   0.011
 -0.014   9.470  -0.002   0.004   4.819   0.002   0.002   0.009
  0.001  -0.002   9.465  -0.001   0.002   4.823   0.016   0.002
  0.007  -0.004  -0.044  -0.003   0.002   0.016  -5.936   0.003
 -0.029  -0.028  -0.004   0.011   0.009   0.002   0.003  -5.946
  0.021  -0.004  -0.006  -0.007   0.000   0.002  -0.001   0.022
 -0.004  -0.007  -0.025   0.002   0.003   0.009   0.012  -0.003
  0.021   0.002  -0.003  -0.007  -0.001   0.001   0.004  -0.024
  0.007  -0.004  -0.043  -0.002   0.002   0.015  -6.381   0.003
 -0.029  -0.028  -0.004   0.011   0.009   0.002   0.003  -6.391
  0.021  -0.004  -0.006  -0.007   0.000   0.002  -0.001   0.022
 -0.004  -0.007  -0.024   0.002   0.003   0.009   0.012  -0.003
  0.020   0.002  -0.003  -0.007  -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   0.013  -0.000  -0.004  -0.002   0.000   0.001  -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   0.004  -0.000  -0.001  -0.001   0.001  -0.002  -0.001   0.002   0.000
 -0.000   0.000   1.995  -0.000   0.000  -0.024   0.006  -0.001  -0.001   0.003  -0.001  -0.003   0.001   0.002  -0.002   0.001
 -0.024  -0.001  -0.000   0.101  -0.009  -0.006  -0.058   0.168  -0.052   0.042   0.035   0.052  -0.159   0.047  -0.040  -0.038
 -0.001  -0.023   0.000  -0.009   0.111   0.010   0.029   0.020  -0.137   0.060  -0.044  -0.024  -0.014   0.134  -0.054   0.042
 -0.000   0.000  -0.024  -0.006   0.010   0.110   0.151   0.037   0.054   0.083   0.029  -0.137  -0.033  -0.049  -0.076  -0.026
  0.002  -0.001   0.006  -0.058   0.029   0.151   7.619   0.285  -0.540   2.354   0.049  -5.789  -0.283   0.482  -2.181  -0.023
  0.005   0.004  -0.001   0.168   0.020   0.037   0.285   5.468  -1.545  -0.771   0.382  -0.283  -3.754   1.510   0.732  -0.432
 -0.003  -0.000  -0.001  -0.052  -0.137   0.054  -0.540  -1.545   4.774   0.535  -0.370   0.481   1.510  -3.141  -0.488   0.392
 -0.001  -0.001   0.003   0.042   0.060   0.083   2.354  -0.771   0.535   4.840  -0.360  -2.181   0.732  -0.488  -3.213   0.283
 -0.002  -0.001  -0.001   0.035  -0.044   0.029   0.049   0.382  -0.370  -0.360   3.700  -0.023  -0.431   0.391   0.283  -2.061
 -0.002   0.001  -0.003   0.052  -0.024  -0.137  -5.789  -0.283   0.481  -2.181  -0.023   5.129   0.294  -0.433   2.052   0.005
 -0.002  -0.002   0.001  -0.159  -0.014  -0.033  -0.283  -3.754   1.510   0.732  -0.431   0.294   3.200  -1.521  -0.713   0.495
  0.002  -0.001   0.002   0.047   0.134  -0.049   0.482   1.510  -3.141  -0.488   0.391  -0.433  -1.521   2.652   0.462  -0.428
  0.002   0.002  -0.002  -0.040  -0.054  -0.076  -2.181   0.732  -0.488  -3.213   0.283   2.052  -0.713   0.462   2.705  -0.217
  0.002   0.000   0.001  -0.038   0.042  -0.026  -0.023  -0.432   0.392   0.283  -2.061   0.005   0.495  -0.428  -0.217   1.532
 -0.025  -0.015  -0.000  -0.020  -0.012  -0.000   0.067  -0.148   0.182  -0.107  -0.132  -0.088   0.072  -0.131   0.144   0.132
  0.013   0.008   0.000   0.005   0.003  -0.000   0.009   0.080  -0.064  -0.017   0.015   0.000  -0.069   0.058   0.001  -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  -0.003   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   0.001   0.004   0.001
 -0.011   0.000   0.000   0.014  -0.001  -0.001  -0.019   0.074  -0.027   0.011   0.021   0.008  -0.040   0.017  -0.001  -0.010
  0.000  -0.011  -0.000  -0.001   0.015   0.001   0.012   0.010  -0.061   0.020  -0.015  -0.009  -0.008   0.030  -0.008   0.007
  0.000  -0.000  -0.011  -0.001   0.001   0.015   0.077   0.014   0.020   0.043   0.011  -0.045  -0.006  -0.008  -0.025  -0.004
  0.002  -0.001  -0.007  -0.019   0.012   0.077   5.139   0.174  -0.338   1.322   0.084  -2.819  -0.133   0.250  -0.983  -0.060
 -0.006  -0.002  -0.001   0.074   0.010   0.014   0.174   4.116  -0.857  -0.446   0.175  -0.134  -2.040   0.637   0.336  -0.139
  0.003   0.003  -0.002  -0.027  -0.061   0.020  -0.338  -0.857   3.684   0.366  -0.182   0.250   0.638  -1.727  -0.275   0.135
 -0.001  -0.002  -0.004   0.011   0.020   0.043   1.322  -0.446   0.366   3.581  -0.291  -0.983   0.336  -0.273  -1.660   0.210
 -0.000   0.001  -0.001   0.021  -0.015   0.011   0.084   0.175  -0.182  -0.291   3.102  -0.061  -0.140   0.135   0.212  -1.283
 -0.002   0.001   0.006   0.008  -0.009  -0.045  -2.819  -0.134   0.250  -0.983  -0.061   1.541   0.088  -0.172   0.660   0.043
  0.005   0.001   0.001  -0.040  -0.008  -0.006  -0.133  -2.040   0.638   0.336  -0.140   0.088   0.993  -0.393  -0.225   0.074
 -0.002  -0.003   0.001   0.017   0.030  -0.008   0.250   0.637  -1.727  -0.273   0.135  -0.172  -0.393   0.782   0.187  -0.070
  0.001   0.002   0.004  -0.001  -0.008  -0.025  -0.983   0.336  -0.275  -1.660   0.212   0.660  -0.225   0.187   0.764  -0.148
  0.001  -0.001   0.001  -0.010   0.007  -0.004  -0.060  -0.139   0.135   0.210  -1.283   0.043   0.074  -0.070  -0.148   0.507
  0.003   0.001  -0.000   0.002   0.001   0.000  -0.004  -0.048   0.044   0.008  -0.018   0.003   0.038  -0.033  -0.006   0.012
 -0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.019   0.035  -0.020  -0.032  -0.005  -0.012  -0.024   0.013   0.020   0.005


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.199   6.179   4.940  11.318
  2        0.197   6.176   4.938  11.312
  3        0.197   6.176   4.938  11.312
  4        0.202   6.184   4.943  11.329
  5        0.209   6.191   4.939  11.340
  6        0.211   6.191   4.940  11.342
  7        0.254   6.215   4.945  11.414
  8        0.254   6.216   4.945  11.414
  9        0.252   6.212   4.944  11.408
 10        0.255   6.219   4.949  11.423
 11        0.255   6.216   4.946  11.418
 12        0.335   6.364   5.066  11.766
 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        0.634   0.049   0.000   0.682
 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        0.864   1.773   0.000   2.637
 26        0.865   1.695   0.000   2.560
 27        0.873   1.766   0.000   2.638
 28        0.853   1.706   0.000   2.560
 29        0.863   1.771   0.000   2.634
 30        0.865   1.693   0.000   2.558
 31        0.873   1.756   0.000   2.629
 32        0.854   1.702   0.000   2.555
 33        0.863   1.768   0.000   2.631
 34        0.863   1.689   0.000   2.553
 35        0.873   1.766   0.000   2.639
 36        0.852   1.699   0.000   2.551
 37        0.863   1.768   0.000   2.631
 38        0.864   1.691   0.000   2.555
 39        0.872   1.765   0.000   2.637
 40        0.852   1.702   0.000   2.554
 41        0.864   1.774   0.000   2.638
 42        0.865   1.696   0.000   2.561
 43        0.873   1.766   0.000   2.639
 44        0.853   1.706   0.000   2.560
 45        0.863   1.768   0.000   2.631
 46        0.865   1.692   0.000   2.557
 47        0.872   1.760   0.000   2.632
 48        0.853   1.703   0.000   2.556
 49        0.864   1.773   0.000   2.638
 50        0.865   1.696   0.000   2.561
 51        0.873   1.766   0.000   2.639
 52        0.853   1.707   0.000   2.560
 53        0.865   1.773   0.000   2.638
 54        0.866   1.697   0.000   2.563
 55        0.872   1.767   0.000   2.639
 56        0.853   1.706   0.000   2.559
 57        0.860   1.755   0.000   2.615
 58        0.861   1.682   0.000   2.544
 59        0.870   1.758   0.000   2.628
 60        0.853   1.706   0.000   2.560
 61        0.862   1.764   0.000   2.626
 62        0.863   1.687   0.000   2.550
 63        0.871   1.761   0.000   2.633
 64        0.853   1.706   0.000   2.559
 65        0.864   1.775   0.000   2.639
 66        0.865   1.696   0.000   2.561
 67        0.873   1.766   0.000   2.639
 68        0.854   1.708   0.000   2.562
 69        0.866   1.773   0.000   2.639
 70        0.866   1.697   0.000   2.563
 71        0.872   1.768   0.000   2.640
 72        0.853   1.705   0.000   2.558
 73        1.326   2.425   0.000   3.751
 74        1.325   2.422   0.000   3.747
 75        1.325   2.422   0.000   3.747
 76        1.326   2.423   0.000   3.749
 77        1.326   2.425   0.000   3.751
 78        1.325   2.423   0.000   3.748
 79        1.326   2.424   0.000   3.750
 80        1.336   2.395   0.000   3.731
 81        1.326   2.430   0.000   3.757
 82        1.326   2.428   0.000   3.754
 83        1.327   2.425   0.000   3.751
 84        1.332   2.412   0.000   3.744
 85        1.567   3.569   0.000   5.136
 86        1.576   3.574   0.000   5.150
 87        1.567   3.567   0.000   5.134
 88        1.576   3.572   0.000   5.149
 89        1.567   3.567   0.000   5.133
 90        1.576   3.567   0.000   5.144
 91        1.567   3.567   0.000   5.134
 92        1.577   3.568   0.000   5.144
 93        1.568   3.569   0.000   5.136
 94        1.576   3.574   0.000   5.150
 95        1.567   3.567   0.000   5.134
 96        1.577   3.572   0.000   5.148
 97        1.567   3.569   0.000   5.135
 98        1.578   3.571   0.000   5.148
 99        1.567   3.569   0.000   5.136
100        1.577   3.574   0.000   5.151
101        1.568   3.544   0.000   5.112
102        1.577   3.573   0.000   5.150
103        1.567   3.551   0.000   5.118
104        1.579   3.572   0.000   5.151
105        1.567   3.569   0.000   5.136
106        1.577   3.573   0.000   5.150
107        1.568   3.567   0.000   5.135
108        1.577   3.573   0.000   5.150
109        1.607   3.297   0.000   4.904
------------------------------------------------
tot      107.195 276.264  59.433 442.893
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.026   4.285   4.334
  2        0.023   0.026   4.289   4.338
  3        0.023   0.026   4.287   4.336
  4        0.023   0.026   4.274   4.323
  5        0.023   0.027   4.248   4.298
  6        0.025   0.026   4.263   4.315
  7       -0.041  -0.052  -4.133  -4.226
  8       -0.041  -0.052  -4.135  -4.229
  9       -0.041  -0.051  -4.133  -4.224
 10       -0.041  -0.052  -4.120  -4.213
 11       -0.042  -0.052  -4.127  -4.220
 12       -0.033  -0.030  -2.466  -2.528
 13        0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.003   0.000  -0.003
 26        0.002   0.013   0.000   0.014
 27        0.000  -0.002   0.000  -0.002
 28       -0.002  -0.006   0.000  -0.008
 29       -0.000  -0.005   0.000  -0.005
 30        0.002   0.012   0.000   0.013
 31        0.000   0.004   0.000   0.004
 32       -0.001   0.000   0.000  -0.001
 33        0.000  -0.002   0.000  -0.002
 34        0.002   0.012   0.000   0.014
 35        0.000  -0.002   0.000  -0.002
 36       -0.002  -0.006   0.000  -0.008
 37        0.000  -0.002   0.000  -0.002
 38        0.002   0.012   0.000   0.013
 39        0.000  -0.002   0.000  -0.002
 40       -0.002  -0.006   0.000  -0.008
 41        0.000  -0.003   0.000  -0.003
 42        0.002   0.013   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   0.012   0.000   0.013
 47        0.000  -0.000   0.000  -0.000
 48       -0.002  -0.004   0.000  -0.006
 49        0.000  -0.003   0.000  -0.002
 50        0.001   0.012   0.000   0.014
 51        0.000  -0.002   0.000  -0.002
 52       -0.002  -0.007   0.000  -0.009
 53        0.000   0.002   0.000   0.002
 54        0.002   0.013   0.000   0.015
 55       -0.000  -0.004   0.000  -0.004
 56        0.000  -0.003   0.000  -0.002
 57        0.000  -0.001   0.000  -0.001
 58        0.002   0.014   0.000   0.016
 59        0.000  -0.001   0.000  -0.001
 60       -0.001  -0.005   0.000  -0.006
 61        0.000  -0.000   0.000   0.000
 62        0.001   0.010   0.000   0.010
 63        0.000  -0.001   0.000  -0.001
 64       -0.002  -0.005   0.000  -0.007
 65        0.000  -0.003   0.000  -0.003
 66        0.002   0.013   0.000   0.015
 67        0.000  -0.002   0.000  -0.002
 68       -0.002  -0.006   0.000  -0.008
 69        0.000  -0.000   0.000   0.000
 70        0.001   0.012   0.000   0.014
 71        0.000  -0.002   0.000  -0.002
 72       -0.000  -0.002   0.000  -0.003
 73        0.002   0.004   0.000   0.007
 74        0.002   0.004   0.000   0.006
 75        0.002   0.005   0.000   0.007
 76        0.002   0.006   0.000   0.008
 77        0.002   0.004   0.000   0.006
 78        0.002   0.003   0.000   0.005
 79        0.002   0.005   0.000   0.007
 80        0.001  -0.000   0.000   0.001
 81        0.002   0.003   0.000   0.005
 82        0.002   0.006   0.000   0.008
 83        0.002   0.005   0.000   0.007
 84        0.003   0.024   0.000   0.027
 85        0.001  -0.014   0.000  -0.014
 86        0.005   0.026   0.000   0.031
 87        0.001  -0.015   0.000  -0.014
 88        0.005   0.026   0.000   0.031
 89        0.001  -0.013   0.000  -0.012
 90        0.005   0.026   0.000   0.031
 91        0.001  -0.013   0.000  -0.013
 92        0.005   0.026   0.000   0.031
 93        0.001  -0.015   0.000  -0.014
 94        0.005   0.026   0.000   0.031
 95        0.001  -0.015   0.000  -0.014
 96        0.005   0.026   0.000   0.031
 97        0.001  -0.014   0.000  -0.013
 98        0.006   0.029   0.000   0.035
 99        0.001  -0.014   0.000  -0.014
100        0.005   0.027   0.000   0.032
101        0.005   0.026   0.000   0.031
102        0.005   0.028   0.000   0.033
103        0.003   0.026   0.000   0.029
104        0.005   0.023   0.000   0.029
105        0.001  -0.015   0.000  -0.014
106        0.006   0.030   0.000   0.035
107        0.001  -0.015   0.000  -0.014
108        0.005   0.027   0.000   0.032
109       -0.001  -0.078   0.000  -0.079
------------------------------------------------
tot        0.007   0.136   2.533   2.676
 
    FORLOC:  cpu time    0.0751: real time    0.0751
    FORNL :  cpu time   21.3684: real time   21.3848
    STRESS:  cpu time   25.3754: real time   25.3858
    FORCOR:  cpu time    0.5528: real time    0.5531
    OFIELD:  cpu time    0.0014: real time    0.0014

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

         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)  -10.30784

 E6    (eV) :    -6.7319
 E8    (eV) :    -3.5759
 % E8        : 34.69
    FORVDW:  cpu time    0.5432: real time    0.5436

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   540.97553   540.97553   540.97553
  Ewald   53398.30957 -9320.66964-11838.31147     4.04937  1880.01897   154.73440
  Hartree 62550.83224  6059.89218  3852.24511   -12.99089  1737.33532   122.36412
  E(xc)   -2694.03235 -2709.21043 -2710.21561     0.05726     0.31391     0.19528
  Local  ************ -4433.74277   282.51898    10.25391 -3609.24231  -280.18923
  n-local  -393.61163  -362.36059  -364.88101     1.67242     1.67792    -2.23099
  augment  1118.73584  1120.90589  1122.85692    -1.24550    -2.24258     2.43828
  Kinetic  8784.80960  9104.49021  9117.19537    -2.76997    -8.38782     4.10568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.99845    -6.20105    -6.12196     0.01214    -0.05787    -0.02139
  -------------------------------------------------------------------------------------
  Total      -0.52382    -5.92067    -3.73816    -0.96125    -0.58446     1.39615
  in kB      -0.25926    -2.93034    -1.85014    -0.47575    -0.28927     0.69100
  external pressure =       -1.68 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
 -----------------------------------------------------------------------------------------------
   0.223E+01 0.125E+03 0.691E+02   -.225E+01 -.126E+03 -.698E+02   0.108E-01 0.129E+01 0.745E+00
   -.117E+02 -.151E+03 0.824E+02   0.113E+02 0.152E+03 -.831E+02   0.343E+00 -.104E+01 0.670E+00
   0.113E+02 -.143E+02 -.165E+03   -.110E+02 0.142E+02 0.166E+03   -.271E+00 0.156E+00 -.132E+01
   -.762E+00 -.118E+03 -.649E+02   0.921E+00 0.119E+03 0.658E+02   -.161E+00 -.147E+01 -.838E+00
   0.140E+01 0.194E+03 -.441E+02   -.121E+01 -.195E+03 0.455E+02   -.179E+00 0.156E+01 -.144E+01
   -.288E+01 0.771E+02 0.134E+03   0.287E+01 -.764E+02 -.135E+03   0.173E-01 -.619E+00 0.951E+00
   0.668E+01 -.729E+03 0.425E+03   -.655E+01 0.729E+03 -.425E+03   -.136E+00 0.407E+00 -.111E+00
   -.444E+01 -.247E+01 -.846E+03   0.435E+01 0.239E+01 0.846E+03   0.890E-01 0.793E-01 0.533E+00
   -.343E+01 0.704E+03 0.416E+03   0.345E+01 -.704E+03 -.416E+03   -.173E-01 0.274E-01 -.169E+00
   0.503E+01 0.762E+03 -.405E+03   -.517E+01 -.761E+03 0.405E+03   0.145E+00 -.846E+00 -.123E+00
   -.105E+02 0.235E+02 0.865E+03   0.107E+02 -.232E+02 -.864E+03   -.152E+00 -.284E+00 -.442E+00
   0.863E+02 -.390E+03 -.241E+03   -.853E+02 0.395E+03 0.242E+03   -.111E+01 -.511E+01 -.712E+00
   0.583E+02 -.591E+02 -.307E+01   -.636E+02 0.614E+02 0.200E+01   0.532E+01 -.232E+01 0.107E+01
   0.522E+02 0.299E+02 -.656E+02   -.577E+02 -.302E+02 0.681E+02   0.543E+01 0.263E+00 -.246E+01
   0.576E+02 0.291E+02 0.520E+02   -.629E+02 -.312E+02 -.536E+02   0.527E+01 0.211E+01 0.157E+01
   -.582E+02 0.598E+02 -.112E+01   0.635E+02 -.621E+02 0.109E+00   -.530E+01 0.239E+01 0.101E+01
   -.584E+02 -.324E+02 -.498E+02   0.637E+02 0.326E+02 0.523E+02   -.532E+01 -.245E+00 -.255E+01
   -.454E+02 -.398E+02 0.508E+02   0.509E+02 0.417E+02 -.524E+02   -.545E+01 -.190E+01 0.160E+01
   -.586E+02 0.589E+02 0.312E+01   0.640E+02 -.612E+02 -.205E+01   -.533E+01 0.228E+01 -.107E+01
   -.601E+02 -.344E+02 0.494E+02   0.653E+02 0.347E+02 -.520E+02   -.527E+01 -.322E+00 0.263E+01
   -.579E+02 -.251E+02 -.566E+02   0.633E+02 0.271E+02 0.581E+02   -.532E+01 -.205E+01 -.152E+01
   0.590E+02 -.597E+02 0.616E+01   -.643E+02 0.621E+02 -.517E+01   0.533E+01 -.233E+01 -.990E+00
   0.589E+02 0.321E+02 0.499E+02   -.642E+02 -.323E+02 -.524E+02   0.533E+01 0.229E+00 0.252E+01
   0.592E+02 0.264E+02 -.549E+02   -.645E+02 -.284E+02 0.565E+02   0.530E+01 0.202E+01 -.160E+01
   0.150E+02 -.128E+02 -.102E+03   -.149E+02 0.125E+02 0.103E+03   -.111E+00 0.310E+00 -.704E+00
   -.234E+02 -.310E+02 -.246E+03   0.259E+02 0.299E+02 0.252E+03   -.251E+01 0.117E+01 -.520E+01
   0.111E+03 -.114E+03 -.130E+02   -.113E+03 0.115E+03 0.128E+02   0.214E+01 -.477E+00 0.168E+00
   -.488E+02 0.866E+02 -.627E+02   0.488E+02 -.854E+02 0.637E+02   -.942E-02 -.126E+01 -.108E+01
   -.538E+01 0.879E+02 0.149E+02   0.536E+01 -.885E+02 -.154E+02   0.283E-01 0.616E+00 0.545E+00
   -.349E+02 0.221E+03 0.783E+02   0.374E+02 -.226E+03 -.818E+02   -.251E+01 0.411E+01 0.350E+01
   0.720E+02 0.640E+02 -.139E+03   -.746E+02 -.641E+02 0.140E+03   0.257E+01 0.137E+00 -.557E+00
   -.657E+02 0.219E+01 0.943E+02   0.656E+02 -.383E+01 -.937E+02   0.131E+00 0.167E+01 -.517E+00
   0.136E+02 -.769E+02 0.545E+02   -.134E+02 0.776E+02 -.545E+02   -.166E+00 -.713E+00 0.385E-01
   -.247E+02 -.199E+03 0.146E+03   0.272E+02 0.204E+03 -.148E+03   -.244E+01 -.508E+01 0.151E+01
   0.108E+03 0.497E+02 0.985E+02   -.110E+03 -.501E+02 -.988E+02   0.207E+01 0.418E+00 0.275E+00
   -.515E+02 -.936E+02 -.516E+02   0.516E+02 0.940E+02 0.500E+02   -.123E-01 -.409E+00 0.165E+01
   -.155E+02 0.120E+02 -.947E+02   0.154E+02 -.117E+02 0.953E+02   0.128E+00 -.289E+00 -.623E+00
   0.234E+02 0.281E+02 -.245E+03   -.259E+02 -.269E+02 0.250E+03   0.243E+01 -.118E+01 -.514E+01
   -.110E+03 0.114E+03 -.647E+01   0.112E+03 -.115E+03 0.625E+01   -.210E+01 0.472E+00 0.225E+00
   0.500E+02 -.885E+02 -.552E+02   -.501E+02 0.873E+02 0.563E+02   0.126E-01 0.123E+01 -.107E+01
   -.147E+02 -.950E+02 0.405E+02   0.146E+02 0.954E+02 -.411E+02   0.119E+00 -.456E+00 0.634E+00
   0.233E+02 -.228E+03 0.965E+02   -.258E+02 0.232E+03 -.100E+03   0.253E+01 -.391E+01 0.363E+01
   -.111E+03 -.689E+02 -.928E+02   0.113E+03 0.690E+02 0.933E+02   -.215E+01 -.101E+00 -.489E+00
   0.492E+02 -.111E+02 0.107E+03   -.492E+02 0.126E+02 -.107E+03   0.284E-01 -.156E+01 -.551E+00
   0.150E+01 0.666E+02 0.614E+02   -.145E+01 -.674E+02 -.617E+02   -.656E-01 0.826E+00 0.293E+00
   0.353E+02 0.184E+03 0.148E+03   -.379E+02 -.189E+03 -.150E+03   0.253E+01 0.511E+01 0.178E+01
   -.726E+02 -.694E+02 0.104E+03   0.754E+02 0.701E+02 -.105E+03   -.273E+01 -.713E+00 0.650E+00
   0.602E+02 0.880E+02 -.486E+02   -.601E+02 -.884E+02 0.469E+02   -.142E+00 0.386E+00 0.172E+01
   -.130E+02 0.128E+02 0.104E+03   0.129E+02 -.125E+02 -.105E+03   0.121E+00 -.317E+00 0.739E+00
   0.257E+02 0.332E+02 0.249E+03   -.282E+02 -.320E+02 -.254E+03   0.244E+01 -.123E+01 0.523E+01
   -.110E+03 0.114E+03 0.144E+02   0.112E+03 -.114E+03 -.143E+02   -.214E+01 0.437E+00 -.121E+00
   0.512E+02 -.872E+02 0.639E+02   -.512E+02 0.859E+02 -.651E+02   -.102E-01 0.126E+01 0.118E+01
   -.390E+02 -.929E+02 -.526E+02   0.386E+02 0.936E+02 0.532E+02   0.319E+00 -.677E+00 -.609E+00
   0.950E+01 -.224E+03 -.978E+02   -.121E+02 0.228E+03 0.102E+03   0.254E+01 -.395E+01 -.380E+01
   -.126E+03 -.750E+02 0.840E+02   0.128E+03 0.752E+02 -.844E+02   -.216E+01 -.148E+00 0.496E+00
   0.442E+01 0.413E+01 -.144E+03   -.474E+01 -.245E+01 0.143E+03   0.314E+00 -.172E+01 0.480E+00
   -.931E+01 0.769E+02 -.814E+02   0.921E+01 -.775E+02 0.817E+02   0.960E-01 0.565E+00 -.285E+00
   0.379E+02 0.201E+03 -.164E+03   -.408E+02 -.205E+03 0.166E+03   0.283E+01 0.452E+01 -.184E+01
   -.106E+03 -.414E+02 -.121E+03   0.108E+03 0.418E+02 0.122E+03   -.212E+01 -.386E+00 -.328E+00
   0.461E+02 0.101E+03 0.337E+02   -.459E+02 -.102E+03 -.320E+02   -.224E+00 0.440E+00 -.174E+01
   0.109E+02 -.183E+02 0.111E+03   -.106E+02 0.181E+02 -.112E+03   -.266E+00 0.172E+00 0.920E+00
   -.301E+02 -.244E+02 0.259E+03   0.326E+02 0.233E+02 -.264E+03   -.252E+01 0.107E+01 0.538E+01
   0.109E+03 -.118E+03 0.249E+02   -.111E+03 0.118E+03 -.248E+02   0.215E+01 -.479E+00 -.509E-01
   -.498E+02 0.861E+02 0.706E+02   0.498E+02 -.849E+02 -.719E+02   0.310E-01 -.124E+01 0.126E+01
   0.132E+02 0.977E+02 -.398E+02   -.131E+02 -.982E+02 0.405E+02   -.145E+00 0.533E+00 -.664E+00
   -.260E+02 0.235E+03 -.943E+02   0.285E+02 -.239E+03 0.979E+02   -.253E+01 0.398E+01 -.366E+01
   0.111E+03 0.694E+02 0.926E+02   -.113E+03 -.695E+02 -.931E+02   0.214E+01 0.134E+00 0.427E+00
   -.511E+02 0.116E+02 -.108E+03   0.511E+02 -.132E+02 0.107E+03   -.225E-01 0.162E+01 0.498E+00
   0.286E+02 -.821E+02 -.701E+02   -.282E+02 0.829E+02 0.703E+02   -.336E+00 -.786E+00 -.233E+00
   -.160E+02 -.193E+03 -.157E+03   0.186E+02 0.198E+03 0.159E+03   -.257E+01 -.513E+01 -.161E+01
   0.120E+03 0.412E+02 -.113E+03   -.122E+03 -.415E+02 0.114E+03   0.213E+01 0.300E+00 -.336E+00
   -.165E+02 -.103E+03 0.450E+02   0.168E+02 0.104E+03 -.433E+02   -.357E+00 -.587E+00 -.173E+01
   0.180E+02 0.423E+03 -.276E+03   -.161E+02 -.428E+03 0.273E+03   -.190E+01 0.543E+01 0.322E+01
   0.621E+01 0.174E+02 0.494E+03   -.438E+01 -.119E+02 -.498E+03   -.186E+01 -.560E+01 0.331E+01
   0.106E+02 -.439E+03 -.233E+03   -.859E+01 0.439E+03 0.240E+03   -.207E+01 0.169E+00 -.645E+01
   -.127E+02 -.424E+03 -.262E+03   0.108E+02 0.430E+03 0.259E+03   0.200E+01 -.543E+01 0.335E+01
   -.168E+02 -.267E+02 0.505E+03   0.149E+02 0.213E+02 -.508E+03   0.189E+01 0.549E+01 0.312E+01
   -.937E+01 0.438E+03 -.234E+03   0.750E+01 -.438E+03 0.241E+03   0.190E+01 -.468E-01 -.647E+01
   -.170E+02 -.428E+03 0.274E+03   0.151E+02 0.433E+03 -.271E+03   0.188E+01 -.549E+01 -.329E+01
   -.471E+02 0.431E+02 -.540E+03   0.450E+02 -.489E+02 0.543E+03   0.211E+01 0.591E+01 -.287E+01
   -.205E+02 0.466E+03 0.236E+03   0.188E+02 -.466E+03 -.242E+03   0.175E+01 0.184E+00 0.620E+01
   0.196E+02 0.434E+03 0.283E+03   -.178E+02 -.440E+03 -.280E+03   -.180E+01 0.544E+01 -.311E+01
   0.162E+02 0.227E+02 -.508E+03   -.143E+02 -.174E+02 0.511E+03   -.195E+01 -.550E+01 -.311E+01
   0.869E+02 -.416E+03 0.259E+03   -.858E+02 0.415E+03 -.266E+03   -.108E+01 0.109E+01 0.699E+01
   -.977E+02 -.324E+03 -.244E+03   0.123E+03 0.342E+03 0.224E+03   -.251E+02 -.188E+02 0.200E+02
   0.140E+03 0.765E+02 -.376E+03   -.183E+03 -.887E+02 0.381E+03   0.425E+02 0.122E+02 -.435E+01
   -.112E+03 0.362E+03 -.167E+03   0.137E+03 -.353E+03 0.192E+03   -.250E+02 -.821E+01 -.256E+02
   0.129E+03 0.265E+03 0.232E+03   -.171E+03 -.262E+03 -.246E+03   0.425E+02 -.258E+01 0.136E+02
   -.909E+02 -.556E+02 0.401E+03   0.115E+03 0.291E+02 -.408E+03   -.244E+02 0.265E+02 0.691E+01
   0.145E+03 -.359E+03 0.116E+03   -.188E+03 0.368E+03 -.107E+03   0.431E+02 -.917E+01 -.884E+01
   0.896E+02 0.319E+03 -.247E+03   -.114E+03 -.338E+03 0.227E+03   0.244E+02 0.192E+02 0.196E+02
   -.145E+03 -.835E+02 -.369E+03   0.188E+03 0.961E+02 0.372E+03   -.431E+02 -.126E+02 -.365E+01
   0.989E+02 -.373E+03 -.159E+03   -.124E+03 0.365E+03 0.185E+03   0.251E+02 0.778E+01 -.263E+02
   -.140E+03 -.287E+03 0.256E+03   0.182E+03 0.284E+03 -.269E+03   -.424E+02 0.239E+01 0.129E+02
   0.111E+03 0.414E+02 0.397E+03   -.135E+03 -.152E+02 -.403E+03   0.248E+02 -.263E+02 0.613E+01
   -.125E+03 0.346E+03 0.101E+03   0.168E+03 -.356E+03 -.916E+02   -.425E+02 0.106E+02 -.932E+01
   0.946E+02 0.336E+03 0.255E+03   -.119E+03 -.355E+03 -.236E+03   0.244E+02 0.195E+02 -.190E+02
   -.139E+03 -.759E+02 0.380E+03   0.183E+03 0.891E+02 -.383E+03   -.432E+02 -.132E+02 0.343E+01
   0.726E+02 -.373E+03 0.176E+03   -.969E+02 0.367E+03 -.202E+03   0.243E+02 0.602E+01 0.269E+02
   -.148E+03 -.279E+03 -.263E+03   0.191E+03 0.275E+03 0.276E+03   -.429E+02 0.335E+01 -.131E+02
   0.926E+02 0.408E+02 -.397E+03   -.115E+03 -.108E+02 0.402E+03   0.223E+02 -.300E+02 -.538E+01
   -.121E+03 0.397E+03 -.108E+03   0.162E+03 -.410E+03 0.982E+02   -.414E+02 0.133E+02 0.966E+01
   -.114E+03 -.276E+03 0.291E+03   0.140E+03 0.294E+03 -.275E+03   -.259E+02 -.178E+02 -.165E+02
   0.143E+03 0.113E+03 0.384E+03   -.186E+03 -.128E+03 -.388E+03   0.432E+02 0.152E+02 0.383E+01
   -.970E+02 0.390E+03 0.169E+03   0.121E+03 -.383E+03 -.195E+03   -.244E+02 -.680E+01 0.267E+02
   0.135E+03 0.296E+03 -.262E+03   -.178E+03 -.292E+03 0.275E+03   0.425E+02 -.333E+01 -.137E+02
   -.923E+02 -.318E+02 -.435E+03   0.117E+03 0.520E+01 0.444E+03   -.248E+02 0.266E+02 -.882E+01
   0.140E+03 -.374E+03 -.104E+03   -.182E+03 0.384E+03 0.928E+02   0.420E+02 -.107E+02 0.109E+02
   -.386E+02 -.577E+03 -.261E+02   0.428E+02 0.603E+03 0.320E+02   -.416E+01 -.257E+02 -.593E+01
 -----------------------------------------------------------------------------------------------
   0.904E+01 0.280E+02 0.835E+00   -.711E-13 -.341E-12 -.668E-12   -.904E+01 -.280E+02 -.834E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23910     -0.23233      9.01680        -0.000258     -0.003753     -0.002719
      6.20906      0.18500      9.04193         0.001604     -0.001955     -0.000045
     -3.71882      0.01844      9.35133         0.000336      0.005475     -0.004030
      3.71787      8.06995      4.66093        -0.001292     -0.005407     -0.003042
     -1.20952      7.74051      4.68260         0.000073     -0.001787      0.002744
      8.63647      7.86928      4.40678         0.001022      0.005023      0.001073
     -1.23762      1.41573      8.28971         0.000828     -0.000818     -0.004264
      3.71924     -0.02716     10.80754         0.000560     -0.000511      0.002758
      8.68596     -1.40053      8.32768         0.001587      0.005557     -0.000598
      6.17825      6.46076      5.39288         0.001170     -0.000769     -0.004231
      1.24624      7.90750      2.91142        -0.003139     -0.004272      0.001890
     -3.63895      9.64771      5.34144         0.001383      0.010024     -0.002310
     -2.24653      0.95224     13.29558        -0.004756     -0.012245     -0.002883
      2.73918     -4.18431      7.95686         0.001591      0.001186      0.000532
      7.71136      3.19327      6.22915        -0.004408      0.009429      0.015332
     -5.22514     -0.93885     13.36545         0.002334      0.018641     -0.004949
      4.71952      4.06475      7.90141         0.003132     -0.009253     -0.008917
     -0.26228     -3.17811      6.13528         0.000284     -0.006207      0.010957
      7.20209      6.96719      0.39652        -0.001165      0.002394     -0.001885
      2.24105     11.97663      5.84009         0.005239     -0.013097      0.016586
     -2.72000      4.89630      7.52849         0.001219      0.004827      0.001005
     10.14715      8.94202      0.43255        -0.001704      0.002032      0.000065
      0.23329      3.81412      5.82969         0.000156     -0.001068      0.004034
      5.17748     11.05175      7.50158        -0.005091      0.005201     -0.009418
     -0.48677      0.11373     12.39982        -0.001953     -0.002733     -0.000822
     -1.09998      0.31617     11.06077        -0.001317     -0.003004     -0.001990
     -1.26586      0.51857     13.49179        -0.001908     -0.006171     -0.002959
      0.80075     -0.43428     12.60597        -0.001827     -0.001794     -0.001598
      4.48673     -2.96971      7.67347         0.005411     -0.003461      0.007879
      3.86772     -1.89280      8.49185         0.002261     -0.004100      0.004851
      3.72147     -4.13243      7.49061         0.000913     -0.004510      0.005207
      5.76776     -2.85210      7.08467         0.003781     -0.005864      0.008610
      9.45874      2.83075      7.41623        -0.000626      0.005976      0.008308
      8.83949      1.55903      7.89813        -0.000988      0.004973      0.007136
      8.68553      3.58301      6.52563        -0.002381      0.003693      0.010145
     -4.13868      3.29729      7.78638         0.000182      0.003960      0.003829
      7.91033     -0.09623     12.44849         0.002768      0.006562     -0.000092
      8.53440     -0.30259     11.10784         0.003028      0.008150     -0.001492
     -6.20310     -0.49322     13.54954         0.000121      0.010210     -0.001510
      6.62213      0.45420     12.65292         0.002033      0.005912     -0.001818
      2.96279      2.86597      7.61951         0.002826     -0.003998     -0.003857
      3.57863      1.80951      8.46359         0.002502     -0.005336     -0.004637
      3.73907      4.01575      7.42744         0.000879     -0.005721     -0.004785
      1.67585      2.76682      7.04133         0.002248     -0.003685     -0.001734
     -2.00546     -2.78613      7.34136        -0.005335      0.001512      0.001227
     -1.38145     -1.53396      7.85085        -0.001579      0.001214     -0.001367
     -1.24723     -3.53986      6.43056         0.001166     -0.001680      0.004483
     11.59130     -3.22187      7.74338        -0.003018      0.003103     -0.002073
      5.43739      7.79383      1.29153        -0.000829     -0.001484     -0.001744
      6.05079      7.58604      2.62909        -0.000948      0.000309     -0.000803
      6.21853      7.39426      0.20001        -0.002090     -0.000215     -0.000255
      4.14940      8.33974      1.08570        -0.002468     -0.004741     -0.000983
      0.49773     10.76036      6.13666         0.001170     -0.009540      0.009952
      1.11046      9.72526      5.26685        -0.000107     -0.006900      0.008045
      1.26854     11.91475      6.32856         0.005488     -0.007571      0.012024
     -0.77699     10.63380      6.73153        -0.000365     -0.003173      0.004756
     -4.47829      5.27800      6.35300        -0.000471      0.003669      0.004940
     -3.83533      6.53689      5.82746         0.000047      0.001814     -0.000306
     -3.70116      4.51618      7.24358         0.000543      0.005823      0.003238
      9.13417      4.78653      5.96704         0.001279      0.004280      0.006011
     -2.97756      8.11986      1.35334        -0.003358      0.001965     -0.004659
     -3.62035      8.31497      2.69130        -0.001891      0.000335     -0.004653
     11.13010      8.50776      0.24915         0.000737      0.006207     -0.002024
     -1.69943      7.55148      1.14326        -0.001540      0.005638     -0.000420
      1.99526      5.00679      6.10277        -0.000390     -0.003392     -0.000437
      1.38283      6.06514      5.26011        -0.002261     -0.001446      0.001008
      1.21629      3.85961      6.29879         0.001885     -0.001941     -0.000151
      3.28177      5.10504      6.67970         0.001494     -0.004593     -0.002524
      6.91907     10.66708      6.30905        -0.001606      0.002001     -0.004628
      6.29808      9.40256      5.83687        -0.001884      0.001929     -0.004900
      6.15594     11.42751      7.20193        -0.005899      0.002740     -0.004721
      8.19691     11.10620      5.89285        -0.002306     -0.001829      0.002457
      1.75171     -1.20500     11.32622        -0.001776     -0.002607      0.000350
      6.70559     -1.34351      7.05390         0.002578     -0.004627      0.003342
     -3.16620      2.52614      9.05505         0.003861      0.004762      0.000522
      5.66260      1.18419     11.35343        -0.002676      0.001454      0.003534
      0.73073      1.26946      7.01291         0.002363     -0.002248     -0.002756
     10.65551     -2.46820      9.05098        -0.003818      0.002997     -0.001858
      3.19564      9.09602      2.37341        -0.004880     -0.005403     -0.003425
     -1.73353      9.13671      6.67185        -0.011903      0.003703     -0.000445
      8.17861      5.46329      4.64109         0.001535     -0.001216      0.004114
     -0.75671      6.76823      2.41961        -0.001020     -0.001168     -0.005801
      4.23118      6.59895      6.69386         0.001760     -0.005758     -0.001803
      9.06350     10.28299      4.57998         0.001639      0.001684      0.002217
     -0.36646      0.82546     10.11295        -0.001959     -0.005088     -0.004174
     -2.31950      0.04107     10.92151        -0.000659     -0.003549     -0.002804
      4.59887     -1.30916      9.40164        -0.000241     -0.002616      0.005977
      2.65537     -1.62375      8.30113         0.001396     -0.006604      0.002460
      9.56786      0.47620      7.91808         0.001946      0.006423      0.002232
      7.62147      1.57020      8.20941         0.000750      0.004697      0.011282
      7.80768     -0.82496     10.15829         0.003764      0.008859     -0.000605
     -5.13232     -0.01684     10.96530         0.001420      0.017485     -0.004697
      2.84704      1.24761      9.38251         0.003709     -0.008579     -0.005145
      4.79742      1.55065      8.29091         0.001610     -0.008117     -0.007255
     -2.10730     -0.44980      7.88684         0.001080      0.004299     -0.006016
     -0.17079     -1.56746      8.18559        -0.002702     -0.001393     -0.002102
      5.31945      7.05025      3.56877        -0.000265     -0.003171     -0.003260
      7.26252      7.87737      2.77880        -0.001064      0.004827      0.000269
      0.37944      9.19548      4.32451         0.000784     -0.007498      0.009433
      2.32182      9.44668      5.43984         0.000971     -0.012827      0.011964
     -4.49793      7.66113      5.78229         0.002719      0.003952     -0.001241
     -2.62987      6.43205      5.48227        -0.001570     -0.001067     -0.005885
     -2.91699      8.88755      3.64558         0.000366      0.000371     -0.009168
     10.06807      7.96889      2.82260        -0.003205      0.000124     -0.003511
      2.10713      6.61008      4.32264        -0.002797     -0.005637     -0.001501
      0.17302      6.34599      5.45148         0.000692     -0.001096      0.005847
      7.00993      8.31261      5.87304        -0.005015      0.001234     -0.005003
      5.09775      9.43849      5.46747        -0.002508      0.002591     -0.010677
     -3.40777     11.20402      5.73419         0.018995      0.019067     -0.032261
 -----------------------------------------------------------------------------------
    total drift:                                0.002597      0.006965      0.001383


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -823.32518138 eV

  energy  without entropy=     -823.32518138  energy(sigma->0) =     -823.32518138
 


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


    POTLOK:  cpu time    0.5970: real time    0.5973


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


 stress matrix after NEB project (eV)
     -0.52382     -0.96125      1.39615
     -0.96125     -5.92067     -0.58446
      1.39615     -0.58446     -3.73816
  FORCES: max atom, RMS     0.042014    0.009044
  FORCE total and by dimension    0.094422    0.032261
  Stress total and by dimension    7.465406    5.920675
 writing wavefunctions
     LOOP+:  cpu time  293.0093: real time  294.8942
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.199   6.179   4.940  11.318
  2        0.197   6.176   4.938  11.312
  3        0.197   6.176   4.938  11.312
  4        0.202   6.184   4.943  11.329
  5        0.209   6.191   4.939  11.340
  6        0.211   6.191   4.940  11.342
  7        0.254   6.215   4.945  11.414
  8        0.254   6.216   4.945  11.414
  9        0.252   6.212   4.944  11.408
 10        0.255   6.219   4.949  11.423
 11        0.255   6.216   4.946  11.418
 12        0.335   6.364   5.066  11.766
 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        0.634   0.049   0.000   0.682
 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        0.864   1.773   0.000   2.637
 26        0.865   1.695   0.000   2.560
 27        0.873   1.766   0.000   2.638
 28        0.853   1.706   0.000   2.560
 29        0.863   1.771   0.000   2.634
 30        0.865   1.693   0.000   2.558
 31        0.873   1.756   0.000   2.629
 32        0.854   1.702   0.000   2.555
 33        0.863   1.768   0.000   2.631
 34        0.863   1.689   0.000   2.553
 35        0.873   1.766   0.000   2.639
 36        0.852   1.699   0.000   2.551
 37        0.863   1.768   0.000   2.631
 38        0.864   1.691   0.000   2.555
 39        0.872   1.765   0.000   2.637
 40        0.852   1.702   0.000   2.554
 41        0.864   1.774   0.000   2.638
 42        0.865   1.696   0.000   2.561
 43        0.873   1.766   0.000   2.639
 44        0.853   1.706   0.000   2.560
 45        0.863   1.768   0.000   2.631
 46        0.865   1.692   0.000   2.557
 47        0.872   1.760   0.000   2.632
 48        0.853   1.703   0.000   2.556
 49        0.864   1.773   0.000   2.638
 50        0.865   1.696   0.000   2.561
 51        0.873   1.766   0.000   2.639
 52        0.853   1.707   0.000   2.560
 53        0.865   1.773   0.000   2.638
 54        0.866   1.697   0.000   2.563
 55        0.872   1.767   0.000   2.639
 56        0.853   1.706   0.000   2.559
 57        0.860   1.755   0.000   2.615
 58        0.861   1.682   0.000   2.544
 59        0.870   1.758   0.000   2.628
 60        0.853   1.706   0.000   2.560
 61        0.862   1.764   0.000   2.626
 62        0.863   1.687   0.000   2.550
 63        0.871   1.761   0.000   2.633
 64        0.853   1.706   0.000   2.559
 65        0.864   1.775   0.000   2.639
 66        0.865   1.696   0.000   2.561
 67        0.873   1.766   0.000   2.639
 68        0.854   1.708   0.000   2.562
 69        0.866   1.773   0.000   2.639
 70        0.866   1.697   0.000   2.563
 71        0.872   1.768   0.000   2.640
 72        0.853   1.705   0.000   2.558
 73        1.326   2.425   0.000   3.751
 74        1.325   2.422   0.000   3.747
 75        1.325   2.422   0.000   3.747
 76        1.326   2.423   0.000   3.749
 77        1.326   2.425   0.000   3.751
 78        1.325   2.423   0.000   3.748
 79        1.326   2.424   0.000   3.750
 80        1.336   2.395   0.000   3.731
 81        1.326   2.430   0.000   3.757
 82        1.326   2.428   0.000   3.754
 83        1.327   2.425   0.000   3.751
 84        1.332   2.412   0.000   3.744
 85        1.567   3.569   0.000   5.136
 86        1.576   3.574   0.000   5.150
 87        1.567   3.567   0.000   5.134
 88        1.576   3.572   0.000   5.149
 89        1.567   3.567   0.000   5.133
 90        1.576   3.567   0.000   5.144
 91        1.567   3.567   0.000   5.134
 92        1.577   3.568   0.000   5.144
 93        1.568   3.569   0.000   5.136
 94        1.576   3.574   0.000   5.150
 95        1.567   3.567   0.000   5.134
 96        1.577   3.572   0.000   5.148
 97        1.567   3.569   0.000   5.135
 98        1.578   3.571   0.000   5.148
 99        1.567   3.569   0.000   5.136
100        1.577   3.574   0.000   5.151
101        1.568   3.544   0.000   5.112
102        1.577   3.573   0.000   5.150
103        1.567   3.551   0.000   5.118
104        1.579   3.572   0.000   5.151
105        1.567   3.569   0.000   5.136
106        1.577   3.573   0.000   5.150
107        1.568   3.567   0.000   5.135
108        1.577   3.573   0.000   5.150
109        1.607   3.297   0.000   4.904
------------------------------------------------
tot      107.195 276.264  59.433 442.893
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.026   4.285   4.334
  2        0.023   0.026   4.289   4.338
  3        0.023   0.026   4.287   4.336
  4        0.023   0.026   4.274   4.323
  5        0.023   0.027   4.248   4.298
  6        0.025   0.026   4.263   4.315
  7       -0.041  -0.052  -4.133  -4.226
  8       -0.041  -0.052  -4.135  -4.229
  9       -0.041  -0.051  -4.133  -4.224
 10       -0.041  -0.052  -4.120  -4.213
 11       -0.042  -0.052  -4.127  -4.220
 12       -0.033  -0.030  -2.466  -2.528
 13        0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.003   0.000  -0.003
 26        0.002   0.013   0.000   0.014
 27        0.000  -0.002   0.000  -0.002
 28       -0.002  -0.006   0.000  -0.008
 29       -0.000  -0.005   0.000  -0.005
 30        0.002   0.012   0.000   0.013
 31        0.000   0.004   0.000   0.004
 32       -0.001   0.000   0.000  -0.001
 33        0.000  -0.002   0.000  -0.002
 34        0.002   0.012   0.000   0.014
 35        0.000  -0.002   0.000  -0.002
 36       -0.002  -0.006   0.000  -0.008
 37        0.000  -0.002   0.000  -0.002
 38        0.002   0.012   0.000   0.013
 39        0.000  -0.002   0.000  -0.002
 40       -0.002  -0.006   0.000  -0.008
 41        0.000  -0.003   0.000  -0.003
 42        0.002   0.013   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   0.012   0.000   0.013
 47        0.000  -0.000   0.000  -0.000
 48       -0.002  -0.004   0.000  -0.006
 49        0.000  -0.003   0.000  -0.002
 50        0.001   0.012   0.000   0.014
 51        0.000  -0.002   0.000  -0.002
 52       -0.002  -0.007   0.000  -0.009
 53        0.000   0.002   0.000   0.002
 54        0.002   0.013   0.000   0.015
 55       -0.000  -0.004   0.000  -0.004
 56        0.000  -0.003   0.000  -0.002
 57        0.000  -0.001   0.000  -0.001
 58        0.002   0.014   0.000   0.016
 59        0.000  -0.001   0.000  -0.001
 60       -0.001  -0.005   0.000  -0.006
 61        0.000  -0.000   0.000   0.000
 62        0.001   0.010   0.000   0.010
 63        0.000  -0.001   0.000  -0.001
 64       -0.002  -0.005   0.000  -0.007
 65        0.000  -0.003   0.000  -0.003
 66        0.002   0.013   0.000   0.015
 67        0.000  -0.002   0.000  -0.002
 68       -0.002  -0.006   0.000  -0.008
 69        0.000  -0.000   0.000   0.000
 70        0.001   0.012   0.000   0.014
 71        0.000  -0.002   0.000  -0.002
 72       -0.000  -0.002   0.000  -0.003
 73        0.002   0.004   0.000   0.007
 74        0.002   0.004   0.000   0.006
 75        0.002   0.005   0.000   0.007
 76        0.002   0.006   0.000   0.008
 77        0.002   0.004   0.000   0.006
 78        0.002   0.003   0.000   0.005
 79        0.002   0.005   0.000   0.007
 80        0.001  -0.000   0.000   0.001
 81        0.002   0.003   0.000   0.005
 82        0.002   0.006   0.000   0.008
 83        0.002   0.005   0.000   0.007
 84        0.003   0.024   0.000   0.027
 85        0.001  -0.014   0.000  -0.014
 86        0.005   0.026   0.000   0.031
 87        0.001  -0.015   0.000  -0.014
 88        0.005   0.026   0.000   0.031
 89        0.001  -0.013   0.000  -0.012
 90        0.005   0.026   0.000   0.031
 91        0.001  -0.013   0.000  -0.013
 92        0.005   0.026   0.000   0.031
 93        0.001  -0.015   0.000  -0.014
 94        0.005   0.026   0.000   0.031
 95        0.001  -0.015   0.000  -0.014
 96        0.005   0.026   0.000   0.031
 97        0.001  -0.014   0.000  -0.013
 98        0.006   0.029   0.000   0.035
 99        0.001  -0.014   0.000  -0.014
100        0.005   0.027   0.000   0.032
101        0.005   0.026   0.000   0.031
102        0.005   0.028   0.000   0.033
103        0.003   0.026   0.000   0.029
104        0.005   0.023   0.000   0.029
105        0.001  -0.015   0.000  -0.014
106        0.006   0.030   0.000   0.035
107        0.001  -0.015   0.000  -0.014
108        0.005   0.027   0.000   0.032
109       -0.001  -0.078   0.000  -0.079
------------------------------------------------
tot        0.007   0.136   2.533   2.676
 

 total amount of memory used by VASP on root node   236464. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40367. kBytes
   fftplans  :      11711. kBytes
   grid      :      35235. kBytes
   one-center:        342. kBytes
   wavefun   :     118809. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      400.111
                            User time (sec):      395.307
                          System time (sec):        4.804
                         Elapsed time (sec):      404.693
  
                   Maximum memory used (kb):      443176.
                   Average memory used (kb):           0.
  
                          Minor page faults:       148718
                          Major page faults:            8
                 Voluntary context switches:         6719
