 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.11  15:23:52
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
   VRHFIN =Mn: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2025.2664 eV,  148.8529 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   54.938; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  569.085                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.798    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8287   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -50.4666628     23  2.000                                             
     1     -1.3605826     23  2.000                                             
     2     -3.3744729     23  2.300                                             
     2     -4.7350555     23  2.300                                             
     0     -4.1331431     23  2.300                                             
     0      7.6656591     23  2.300                                             
     3      9.5240782     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.942    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   RDEPT  =    1.744    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2405.8406   2.0000                                         
     2  0  0.50      -211.7007   2.0000                                         
     2  1  1.50      -156.4958   6.0000                                         
     3  0  0.50       -17.2562   2.0000                                         
     3  1  0.50        -7.0085   4.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.2561641     23  1.900                                             
     0    -15.8743224     23  1.900                                             
     1     -7.0085400     23  1.900                                             
     1     -2.7779785     23  1.900                                             
     2     -6.8029130     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Mn_pv 02Aug2007               :
 energy of atom  1       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  4       EATOM= -276.8230
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mn  H  C  S  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.406  0.313  0.657-  97 2.11  89 2.12  94 2.21  86 2.21  74 2.56  78 2.56   7 3.07   8 3.08

   2  0.751  0.343  0.659-  95 2.10  91 2.14  92 2.18  88 2.23  77 2.57  75 2.58   9 3.03   8 3.07

   3  0.091  0.343  0.680-  87 2.10  93 2.13  90 2.20  96 2.22  79 2.56  76 2.58   9 3.02   7 3.02

   4  0.587  0.678  0.339- 109 2.11 101 2.11  98 2.19 106 2.20  84 2.55  80 2.56  10 3.03  11 3.03

   5  0.247  0.658  0.338- 103 2.09 107 2.14 104 2.17 100 2.19  83 2.53  81 2.58  11 3.02
   6  0.906  0.658  0.318- 105 2.11  99 2.12 108 2.28 102 2.30  85 2.45  82 2.47  10 3.04
   7  0.248  0.392  0.604-  96 2.10  86 2.11  78 2.35  76 2.35   3 3.02   1 3.07
   8  0.644  0.396  0.788-  94 2.10  88 2.10  77 2.35  74 2.35   2 3.07   1 3.08
   9  0.858  0.217  0.606-  92 2.10  90 2.11  79 2.35  75 2.35   3 3.02   2 3.03
  10  0.747  0.605  0.393- 108 2.08  98 2.10  84 2.35  82 2.35   4 3.03   6 3.04
  11  0.354  0.606  0.212- 106 2.10 100 2.11  83 2.35  80 2.35   5 3.02   4 3.03
  12  0.152  0.807  0.398- 110 1.82 102 2.12 104 2.21  85 2.37  81 2.37
  13  0.350  0.541  0.968-  28 1.09
  14  0.395  0.030  0.592-  32 1.09
  15  0.814  0.434  0.458-  36 1.09
  16  0.117  0.429  0.970-  40 1.09
  17  0.687  0.540  0.570-  44 1.09
  18  0.139  0.023  0.449-  48 1.09
  19  0.645  0.456  0.029-  52 1.09
  20  0.616  0.968  0.429-  56 1.09
  21  0.197  0.588  0.552-  60 1.09
  22  0.883  0.576  0.031-  64 1.09
  23  0.305  0.452  0.424-  68 1.09
  24  0.850  0.972  0.545-  72 1.09
  25  0.293  0.944  0.422- 110 0.98
  26  0.420  0.458  0.903-  28 1.40  29 1.41  27 1.49
  27  0.335  0.422  0.805-  87 1.26  86 1.30  26 1.49
  28  0.415  0.522  0.982-  13 1.09  53 1.40  26 1.40
  29  0.504  0.432  0.918-  52 1.40  26 1.41  74 1.77
  30  0.524  0.094  0.565-  32 1.40  33 1.41  31 1.49
  31  0.533  0.192  0.623-  89 1.26  88 1.30  30 1.49
  32  0.443  0.015  0.555-  14 1.09  57 1.40  30 1.40
  33  0.588  0.079  0.520-  56 1.40  30 1.41  75 1.77
  34  0.967  0.453  0.543-  36 1.40  37 1.42  35 1.49
  35  0.915  0.389  0.576-  91 1.26  90 1.31  34 1.49
  36  0.899  0.469  0.479-  15 1.09  34 1.40  61 1.40
  37  0.077  0.495  0.570-  60 1.40  34 1.42  76 1.77
  38  0.983  0.449  0.905-  40 1.40  41 1.42  39 1.49
  39  0.973  0.388  0.807-  93 1.26  92 1.31  38 1.49
  40  0.067  0.463  0.985-  16 1.09  65 1.40  38 1.40
  41  0.915  0.490  0.920-  64 1.40  38 1.42  77 1.77
  42  0.534  0.455  0.551-  44 1.40  45 1.41  43 1.49
  43  0.584  0.420  0.613-  95 1.26  94 1.30  42 1.49
  44  0.603  0.520  0.537-  17 1.09  69 1.40  42 1.40
  45  0.424  0.429  0.510-  68 1.40  42 1.41  78 1.77
  46  0.074  0.092  0.536-  48 1.40  49 1.42  47 1.49
  47  0.161  0.190  0.573-  97 1.26  96 1.30  46 1.49
  48  0.076  0.012  0.471-  18 1.09  73 1.40  46 1.40
  49  0.992  0.080  0.564-  72 1.40  46 1.42  79 1.77
  50  0.575  0.539  0.094-  52 1.40  53 1.41  51 1.49
  51  0.661  0.576  0.191-  99 1.26  98 1.30  50 1.49
  52  0.580  0.475  0.015-  19 1.09  29 1.40  50 1.40
  53  0.492  0.565  0.079-  28 1.40  50 1.41  80 1.77
  54  0.485  0.903  0.452-  56 1.40  57 1.42  55 1.49
  55  0.471  0.806  0.387- 101 1.25 100 1.30  54 1.49
  56  0.568  0.983  0.465-  20 1.09  54 1.40  33 1.40
  57  0.420  0.918  0.497-  32 1.40  54 1.42  81 1.77
  58  0.044  0.569  0.467-  60 1.41  61 1.41  59 1.50
  59  0.094  0.629  0.429- 103 1.26 102 1.31  58 1.50
  60  0.112  0.553  0.532-  21 1.09  37 1.40  58 1.41
  61  0.934  0.524  0.438-  36 1.40  58 1.41  82 1.77
  62  0.017  0.557  0.096-  64 1.40  65 1.41  63 1.49
  63  0.029  0.618  0.195- 105 1.26 104 1.30  62 1.49
  64  0.934  0.543  0.016-  22 1.09  41 1.40  62 1.40
  65  0.085  0.515  0.080-  40 1.40  62 1.41  83 1.77
  66  0.458  0.537  0.443-  68 1.40  69 1.41  67 1.49
  67  0.409  0.574  0.382- 107 1.26 106 1.31  66 1.49
  68  0.389  0.471  0.457-  23 1.09  45 1.40  66 1.40
  69  0.568  0.563  0.484-  44 1.40  66 1.41  84 1.77
  70  0.917  0.904  0.460-  72 1.40  73 1.41  71 1.49
  71  0.831  0.806  0.424- 109 1.26 108 1.30  70 1.49
  72  0.914  0.985  0.524-  24 1.09  70 1.40  49 1.40
  73  0.998  0.916  0.431-  48 1.40  70 1.41  85 1.77
  74  0.506  0.338  0.826-  29 1.77   8 2.35   1 2.56
  75  0.679  0.172  0.514-  33 1.77   9 2.35   2 2.58
  76  0.172  0.491  0.661-  37 1.77   7 2.35   3 2.58
  77  0.820  0.490  0.827-  41 1.77   8 2.35   2 2.57
  78  0.329  0.334  0.510-  45 1.77   7 2.35   1 2.56
  79  0.993  0.175  0.660-  49 1.77   9 2.35   3 2.56
  80  0.490  0.660  0.172-  53 1.77  11 2.35   4 2.56
  81  0.319  0.823  0.491-  57 1.77  12 2.37   5 2.58
  82  0.836  0.518  0.341-  61 1.77  10 2.35   6 2.47
  83  0.178  0.512  0.173-  65 1.77  11 2.35   5 2.53
  84  0.664  0.658  0.486-  69 1.77  10 2.35   4 2.55
  85  0.994  0.819  0.336-  73 1.77  12 2.37   6 2.45
  86  0.360  0.420  0.736-  27 1.30   7 2.11   1 2.21
  87  0.242  0.399  0.795-  27 1.26   3 2.10
  88  0.627  0.263  0.689-  31 1.30   8 2.10   2 2.23
  89  0.450  0.201  0.608-  31 1.26   1 2.12
  90  0.941  0.320  0.576-  35 1.31   9 2.11   3 2.20
  91  0.845  0.400  0.599-  35 1.26   2 2.14
  92  0.878  0.320  0.738-  39 1.31   9 2.10   2 2.18
  93  0.055  0.402  0.797-  39 1.26   3 2.13
  94  0.558  0.419  0.681-  43 1.30   8 2.10   1 2.21
  95  0.654  0.396  0.600-  43 1.26   2 2.10
  96  0.136  0.259  0.574-  47 1.30   7 2.10   3 2.22
  97  0.253  0.199  0.597-  47 1.26   1 2.11
  98  0.635  0.575  0.259-  51 1.30  10 2.10   4 2.19
  99  0.754  0.601  0.203-  51 1.26   6 2.12
 100  0.376  0.740  0.317-  55 1.30  11 2.11   5 2.19
 101  0.552  0.793  0.399-  55 1.25   4 2.11
 102  0.073  0.700  0.427-  59 1.31  12 2.12   6 2.30
 103  0.159  0.608  0.402-  59 1.26   5 2.09
 104  0.123  0.686  0.263-  63 1.30   5 2.17  12 2.21
 105  0.946  0.603  0.205-  63 1.26   6 2.11
 106  0.435  0.574  0.314-  67 1.31  11 2.10   4 2.20
 107  0.342  0.600  0.397-  67 1.26   5 2.14
 108  0.858  0.739  0.427-  71 1.30  10 2.08   6 2.28
 109  0.738  0.795  0.397-  71 1.26   4 2.11
 110  0.215  0.915  0.392-  25 0.98  12 1.82
 

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 =    110
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  13  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 =     583.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.43       198.59
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.924506  1.747063 11.629053  0.854711
  Thomas-Fermi vector in A             =   2.050259
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           58
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     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) 
   0.40637740  0.31345966  0.65663631
   0.75131567  0.34298152  0.65914567
   0.09108937  0.34270021  0.68019909
   0.58701794  0.67781527  0.33871845
   0.24719438  0.65813283  0.33773117
   0.90648898  0.65779693  0.31759217
   0.24836351  0.39161340  0.60377071
   0.64408443  0.39571139  0.78841998
   0.85811569  0.21669111  0.60553470
   0.74715266  0.60515781  0.39259465
   0.35411593  0.60607354  0.21238411
   0.15187549  0.80667031  0.39848334
   0.34988789  0.54128241  0.96779479
   0.39512736  0.02989642  0.59154887
   0.81428058  0.43354918  0.45766314
   0.11718587  0.42924262  0.97039013
   0.68681050  0.53979241  0.57030238
   0.13911600  0.02270684  0.44941883
   0.64547524  0.45617032  0.02911703
   0.61635961  0.96797283  0.42918948
   0.19665120  0.58774663  0.55249568
   0.88327575  0.57639915  0.03068356
   0.30531190  0.45206945  0.42389826
   0.85041373  0.97218515  0.54507252
   0.29259879  0.94394120  0.42217653
   0.42003849  0.45802111  0.90308186
   0.33455466  0.42169307  0.80531372
   0.41490786  0.52249114  0.98244876
   0.50358821  0.43235703  0.91842510
   0.52371442  0.09440574  0.56542792
   0.53349381  0.19216814  0.62347764
   0.44253474  0.01509751  0.55451468
   0.58844512  0.07909720  0.52021354
   0.96703335  0.45276321  0.54317447
   0.91530964  0.38852753  0.57630983
   0.89871122  0.46869634  0.47910928
   0.07668902  0.49521959  0.57013698
   0.98339865  0.44877375  0.90495659
   0.97259146  0.38817314  0.80743400
   0.06670880  0.46274565  0.98453916
   0.91498647  0.48961823  0.92026559
   0.53375223  0.45514657  0.55138454
   0.58406550  0.41956476  0.61303363
   0.60280355  0.52034115  0.53689233
   0.42435213  0.42882190  0.51047191
   0.07359102  0.09245251  0.53623366
   0.16062347  0.18957615  0.57258878
   0.07574575  0.01151300  0.47063983
   0.99180661  0.07984919  0.56440276
   0.57525032  0.53928853  0.09382267
   0.66111465  0.57560325  0.19135474
   0.58037615  0.47487090  0.01456434
   0.49164065  0.56489507  0.07860913
   0.48501647  0.90333613  0.45181453
   0.47066282  0.80563097  0.38681525
   0.56826257  0.98261954  0.46546008
   0.42001207  0.91836402  0.49708720
   0.04378975  0.56931916  0.46719201
   0.09430854  0.62908945  0.42880040
   0.11232659  0.55333691  0.53168635
   0.93401567  0.52425997  0.43849830
   0.01730885  0.55719596  0.09610543
   0.02930905  0.61816124  0.19453006
   0.93382231  0.54300953  0.01645219
   0.08486269  0.51544696  0.08045254
   0.45845680  0.53685031  0.44290061
   0.40923787  0.57412964  0.38249600
   0.38931919  0.47143013  0.45719027
   0.56782720  0.56299470  0.48375932
   0.91676300  0.90379974  0.45969453
   0.83116431  0.80645576  0.42442796
   0.91394577  0.98460312  0.52419106
   0.99793781  0.91636238  0.43104163
   0.50610319  0.33807686  0.82552340
   0.67886273  0.17192367  0.51437949
   0.17173713  0.49079631  0.66094026
   0.81958311  0.49045180  0.82653617
   0.32890507  0.33383480  0.50950139
   0.99296507  0.17537781  0.65967975
   0.49031864  0.65965071  0.17233417
   0.31901041  0.82324778  0.49136318
   0.83625104  0.51751345  0.34063617
   0.17835541  0.51198067  0.17310505
   0.66402704  0.65834046  0.48584317
   0.99392471  0.81875308  0.33577265
   0.36027898  0.41962010  0.73640541
   0.24159825  0.39876074  0.79477353
   0.62748594  0.26286917  0.68905398
   0.44966800  0.20055656  0.60811036
   0.94148070  0.32009189  0.57585809
   0.84467836  0.39986274  0.59881028
   0.87825565  0.32006786  0.73831366
   0.05496848  0.40167658  0.79681148
   0.55773800  0.41894798  0.68098818
   0.65371599  0.39630901  0.60004383
   0.13608685  0.25915879  0.57441178
   0.25331553  0.19919114  0.59655229
   0.63488131  0.57462858  0.25938726
   0.75434708  0.60116008  0.20252518
   0.37601218  0.73960164  0.31742386
   0.55186994  0.79332006  0.39944511
   0.07298994  0.69958801  0.42731110
   0.15873024  0.60839600  0.40189327
   0.12316561  0.68579385  0.26296769
   0.94626932  0.60307325  0.20463235
   0.43512320  0.57403419  0.31399790
   0.34186271  0.60004973  0.39719368
   0.85810462  0.73939894  0.42674715
   0.73753482  0.79471044  0.39698311
   0.21521963  0.91471436  0.39229883
 
 position of ions in cartesian coordinates  (Angst):
   1.23483000 -0.23657000  9.01208000
   6.20932000  0.21143000  9.04652000
  -3.71929000  0.04010000  9.33547000
   3.69275000  8.05792000  4.64878000
  -1.26199000  7.75380000  4.63523000
   8.65128000  7.90810000  4.35883000
  -1.24221000  1.42110000  8.28652000
   3.71052000  0.02250000 10.82076000
   8.69127000 -1.36521000  8.31073000
   6.16907000  6.47935000  5.38821000
   1.20939000  7.92223000  2.91489000
  -3.71888000  9.62643000  5.46903000
  -2.27989000  0.90790000 13.28261000
   2.79716000 -4.21485000  8.11878000
   7.69665000  3.24380000  6.28125000
  -5.20000000 -0.88838000 13.31823000
   4.71369000  4.03485000  7.82718000
  -0.27201000 -3.20226000  6.16810000
   7.19838000  6.99902000  0.39962000
   2.24101000 11.93952000  5.89046000
  -2.73048000  4.93601000  7.58279000
  10.13309000  8.89210000  0.42112000
   0.19776000  3.80495000  5.81784000
   5.12840000 11.08778000  7.48091000
  -2.42321000 11.61423000  5.79421000
  -0.50176000  0.10122000 12.39445000
  -1.10865000  0.30038000 11.05262000
  -1.29173000  0.49393000 13.48373000
   0.79284000 -0.42714000 12.60503000
   4.52035000 -2.98541000  7.76028000
   3.89286000 -1.89609000  8.55699000
   3.75984000 -4.15586000  7.61050000
   5.78395000 -2.86966000  7.13973000
   9.45036000  2.87055000  7.45486000
   8.83490000  1.58985000  7.90963000
   8.67238000  3.63086000  6.57559000
  -4.14424000  3.32973000  7.82491000
   7.91880000 -0.06020000 12.42018000
   8.54246000 -0.24768000 11.08172000
  -6.18762000 -0.46954000 13.51242000
   6.62209000  0.46580000 12.63029000
   2.94967000  2.84325000  7.56754000
   3.56911000  1.79068000  8.41365000
   3.72575000  3.99138000  7.36864000
   1.65515000  2.75031000  7.00603000
  -2.02390000 -2.78497000  7.35960000
  -1.39090000 -1.53382000  7.85856000
  -1.26484000 -3.54787000  6.45935000
  11.56385000 -3.20799000  7.74621000
   5.41989000  7.80349000  1.28768000
   6.03368000  7.60599000  2.62627000
   6.20899000  7.41075000  0.19989000
   4.12404000  8.32991000  1.07888000
   0.49478000 10.73577000  6.20098000
   1.08839000  9.70244000  5.30889000
   1.27261000 11.88417000  6.38826000
  -0.77179000 10.61511000  6.82233000
  -4.49074000  5.32008000  6.41203000
  -3.84498000  6.57167000  5.88512000
  -3.71145000  4.55559000  7.29719000
   9.12360000  4.83337000  6.01822000
  -2.98362000  8.06921000  1.31901000
  -3.59581000  8.25532000  2.66985000
  11.12159000  8.47571000  0.22580000
  -1.69349000  7.53160000  1.10418000
   1.96198000  4.99802000  6.07864000
   1.34423000  6.06763000  5.24961000
   1.18674000  3.84792000  6.27476000
   3.25722000  5.08853000  6.63941000
   6.87868000 10.68066000  6.30913000
   6.26271000  9.41739000  5.82511000
   6.11588000 11.45010000  7.19432000
   8.16656000 11.10687000  5.91588000
   1.75893000 -1.18503000 11.32999000
   6.69796000 -1.35222000  7.05966000
  -3.15828000  2.53991000  9.07115000
   5.66317000  1.22192000 11.34389000
   0.71077000  1.25256000  6.99271000
  10.63445000 -2.44914000  9.05385000
   3.16926000  9.08881000  2.36522000
  -1.77461000  9.15299000  6.74377000
   8.18765000  5.50211000  4.67510000
  -0.74460000  6.74229000  2.37580000
   4.20550000  6.58314000  6.66801000
   9.06376000 10.31498000  4.60835000
  -0.37366000  0.81370000 10.10688000
  -2.32597000  0.02047000 10.90796000
   4.61555000 -1.29532000  9.45700000
   2.67998000 -1.64134000  8.34608000
   9.56615000  0.50880000  7.90343000
   7.61589000  1.59116000  8.21844000
   7.81936000 -0.77922000 10.13307000
  -5.12799000  0.05053000 10.93593000
   2.84322000  1.24229000  9.34630000
   4.78548000  1.52506000  8.23537000
  -2.11032000 -0.44546000  7.88358000
  -0.17804000 -1.57137000  8.18745000
   5.31058000  7.05131000  3.55999000
   7.23896000  7.92250000  2.77958000
   0.35165000  9.20595000  4.35652000
   2.29534000  9.40722000  5.48223000
  -4.50462000  7.70080000  5.86468000
  -2.65009000  6.45697000  5.51583000
  -2.87411000  8.78478000  3.60913000
  10.07522000  7.93612000  2.80850000
   2.06977000  6.60904000  4.30950000
   0.14003000  6.36194000  5.45133000
   6.98482000  8.33623000  5.85694000
   5.06374000  9.44877000  5.44844000
  -3.28154000 11.38783000  5.38415000
 


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


 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   236604. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40507. kBytes
   fftplans  :      11711. kBytes
   grid      :      35235. kBytes
   one-center:        342. kBytes
   wavefun   :     118809. kBytes
 
     INWAV:  cpu time   12.5498: real time   12.5598
 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          727 (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    0.0053


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


    POTLOK:  cpu time    0.4621: real time    0.4627
    SETDIJ:  cpu time    0.0243: real time    0.0243
    TRIAL :  cpu time   18.0432: real time   18.0582
    CORREC:  cpu time    5.5281: real time    5.5292
    CHARGE:  cpu time    1.3358: real time    1.3363
    --------------------------------------------
      LOOP:  cpu time   25.4307: real time   25.4488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8179232E+03  (-0.6717777E-06)
 number of electron     583.0000007 magnetization      -0.9999998
 augmentation part       99.1847622 magnetization      -0.3929789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       542.34378596
  Ewald energy   TEWEN  =     32175.19007555
  -Hartree energ DENC   =    -72421.57937600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2384.80011176
  PAW double counting   =     62738.47139179   -63433.78648340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8462.77428785
  atomic energy  EATOM  =     45659.41162064
  ---------------------------------------------------
  free energy    TOTEN  =      -817.92316155 eV

  energy without entropy =     -817.92316155  energy(sigma->0) =     -817.92316155


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




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


    POTLOK:  cpu time    0.4553: real time    0.4557
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   18.0238: real time   18.0274
    CORREC:  cpu time    5.5610: real time    5.5621
    CHARGE:  cpu time    1.3399: real time    1.3403
    --------------------------------------------
      LOOP:  cpu time   25.4050: real time   25.4113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6717601E-06  (-0.4324732E-06)
 number of electron     583.0000007 magnetization      -0.9999998
 augmentation part       99.1847552 magnetization      -0.3929816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       542.34378596
  Ewald energy   TEWEN  =     32175.19007555
  -Hartree energ DENC   =    -72421.58307581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2384.80011715
  PAW double counting   =     62738.49181431   -63433.80719546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8462.77030456
  atomic energy  EATOM  =     45659.41162064
  ---------------------------------------------------
  free energy    TOTEN  =      -817.92316222 eV

  energy without entropy =     -817.92316222  energy(sigma->0) =     -817.92316222


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


  average scaling for gradient   1.0147


 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 -75.9896       2 -76.0334       3 -76.0178       4 -75.9775       5 -75.9853
       6 -75.9602       7 -76.4123       8 -76.4212       9 -76.4755      10 -76.4197
      11 -76.4328      12 -77.0869      13 -39.6332      14 -39.7805      15 -39.6758
      16 -39.6367      17 -39.6426      18 -39.3022      19 -39.6469      20 -39.7535
      21 -39.6322      22 -39.5980      23 -39.6419      24 -39.6375      25 -41.1233
      26 -56.8979      27 -59.4913      28 -56.5485      29 -57.2307      30 -57.0315
      31 -59.5360      32 -56.7493      33 -57.4052      34 -56.9318      35 -59.5325
      36 -56.5693      37 -57.2604      38 -56.8902      39 -59.5090      40 -56.5344
      41 -57.2281      42 -56.8931      43 -59.5147      44 -56.5421      45 -57.2257
      46 -56.8513      47 -59.4608      48 -56.4229      49 -57.2356      50 -56.9051
      51 -59.4994      52 -56.5462      53 -57.2375      54 -57.0781      55 -59.5743
      56 -56.6949      57 -57.3947      58 -56.9746      59 -59.5441      60 -56.5691
      61 -57.2722      62 -56.8658      63 -59.3745      64 -56.5153      65 -57.2065
      66 -56.8989      67 -59.4810      68 -56.5460      69 -57.2217      70 -56.8629
      71 -59.4275      72 -56.5216      73 -57.1586      74 -93.2009      75 -93.2858
      76 -93.1945      77 -93.2026      78 -93.1932      79 -93.2279      80 -93.2161
      81 -93.4321      82 -93.3101      83 -93.2349      84 -93.2029      85 -93.2094
      86 -78.4451      87 -78.1080      88 -78.4641      89 -78.1311      90 -78.4996
      91 -78.1125      92 -78.4922      93 -78.1011      94 -78.4698      95 -78.1346
      96 -78.4183      97 -78.0718      98 -78.4832      99 -78.1058     100 -78.5377
     101 -78.1655     102 -78.4899     103 -78.1289     104 -78.2416     105 -77.9730
     106 -78.4552     107 -78.0736     108 -78.3606     109 -78.0562     110 -76.9472
 
 
 
 E-fermi :  -1.6030     XC(G=0):  -4.5719     alpha+bet : -3.6978


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.2537      1.00000
      2     -52.2318      1.00000
      3     -52.1069      1.00000
      4     -51.9790      1.00000
      5     -51.9589      1.00000
      6     -51.9158      1.00000
      7     -51.9051      1.00000
      8     -51.8187      1.00000
      9     -51.8132      1.00000
     10     -51.6257      1.00000
     11     -51.6038      1.00000
     12     -51.5994      1.00000
     13     -51.5895      1.00000
     14     -51.5852      1.00000
     15     -51.5813      1.00000
     16     -51.5726      1.00000
     17     -51.5624      1.00000
     18     -51.5287      1.00000
     19     -47.5058      1.00000
     20     -47.4388      1.00000
     21     -47.4368      1.00000
     22     -47.4297      1.00000
     23     -47.4114      1.00000
     24     -47.3750      1.00000
     25     -47.3667      1.00000
     26     -47.3572      1.00000
     27     -47.3498      1.00000
     28     -46.9369      1.00000
     29     -46.9235      1.00000
     30     -46.9038      1.00000
     31     -46.8848      1.00000
     32     -46.8847      1.00000
     33     -46.8689      1.00000
     34     -46.8081      1.00000
     35     -46.8071      1.00000
     36     -46.7969      1.00000
     37     -24.8373      1.00000
     38     -24.8294      1.00000
     39     -24.8064      1.00000
     40     -24.7713      1.00000
     41     -24.7641      1.00000
     42     -24.7136      1.00000
     43     -24.7126      1.00000
     44     -24.7006      1.00000
     45     -24.6778      1.00000
     46     -24.6574      1.00000
     47     -24.6386      1.00000
     48     -24.5190      1.00000
     49     -22.5260      1.00000
     50     -22.5072      1.00000
     51     -22.4689      1.00000
     52     -22.4524      1.00000
     53     -22.4487      1.00000
     54     -22.4289      1.00000
     55     -22.4223      1.00000
     56     -22.4197      1.00000
     57     -22.3890      1.00000
     58     -22.3860      1.00000
     59     -22.3659      1.00000
     60     -22.2634      1.00000
     61     -20.8107      1.00000
     62     -19.4685      1.00000
     63     -19.3348      1.00000
     64     -19.3329      1.00000
     65     -19.3286      1.00000
     66     -19.2953      1.00000
     67     -19.2729      1.00000
     68     -17.5456      1.00000
     69     -17.4354      1.00000
     70     -17.4231      1.00000
     71     -17.4106      1.00000
     72     -17.3891      1.00000
     73     -17.3777      1.00000
     74     -16.8470      1.00000
     75     -16.7253      1.00000
     76     -16.7186      1.00000
     77     -16.7111      1.00000
     78     -16.6709      1.00000
     79     -16.6400      1.00000
     80     -15.6763      1.00000
     81     -15.6099      1.00000
     82     -15.5840      1.00000
     83     -15.5530      1.00000
     84     -15.5278      1.00000
     85     -15.5186      1.00000
     86     -14.1772      1.00000
     87     -14.1154      1.00000
     88     -14.0982      1.00000
     89     -14.0325      1.00000
     90     -14.0102      1.00000
     91     -13.9726      1.00000
     92     -13.9393      1.00000
     93     -13.8808      1.00000
     94     -13.8651      1.00000
     95     -13.8331      1.00000
     96     -13.8083      1.00000
     97     -13.7989      1.00000
     98     -12.5020      1.00000
     99     -12.3842      1.00000
    100     -12.3723      1.00000
    101     -12.3472      1.00000
    102     -12.3208      1.00000
    103     -12.2776      1.00000
    104     -12.0436      1.00000
    105     -11.9974      1.00000
    106     -11.9553      1.00000
    107     -11.8638      1.00000
    108     -11.8296      1.00000
    109     -11.7977      1.00000
    110     -11.1236      1.00000
    111     -11.0841      1.00000
    112     -11.0682      1.00000
    113     -10.8728      1.00000
    114     -10.8469      1.00000
    115     -10.8299      1.00000
    116     -10.2800      1.00000
    117     -10.2090      1.00000
    118     -10.1495      1.00000
    119     -10.1163      1.00000
    120     -10.0965      1.00000
    121     -10.0788      1.00000
    122     -10.0315      1.00000
    123      -9.9653      1.00000
    124      -9.9377      1.00000
    125      -9.9188      1.00000
    126      -9.8890      1.00000
    127      -9.8724      1.00000
    128      -9.8030      1.00000
    129      -9.7846      1.00000
    130      -9.7632      1.00000
    131      -9.7431      1.00000
    132      -9.7133      1.00000
    133      -9.6581      1.00000
    134      -9.6264      1.00000
    135      -9.5925      1.00000
    136      -9.5818      1.00000
    137      -9.5279      1.00000
    138      -9.5205      1.00000
    139      -9.4954      1.00000
    140      -9.3366      1.00000
    141      -9.2980      1.00000
    142      -9.2646      1.00000
    143      -9.1423      1.00000
    144      -9.1176      1.00000
    145      -9.0799      1.00000
    146      -8.7718      1.00000
    147      -8.7472      1.00000
    148      -8.7008      1.00000
    149      -8.6598      1.00000
    150      -8.5426      1.00000
    151      -8.4864      1.00000
    152      -8.4734      1.00000
    153      -8.3281      1.00000
    154      -8.2529      1.00000
    155      -8.2425      1.00000
    156      -8.1993      1.00000
    157      -8.1509      1.00000
    158      -8.1267      1.00000
    159      -8.0819      1.00000
    160      -8.0740      1.00000
    161      -8.0409      1.00000
    162      -7.9813      1.00000
    163      -7.9580      1.00000
    164      -7.9224      1.00000
    165      -7.7894      1.00000
    166      -7.7369      1.00000
    167      -7.6227      1.00000
    168      -7.5232      1.00000
    169      -7.4532      1.00000
    170      -7.4142      1.00000
    171      -7.4073      1.00000
    172      -7.3425      1.00000
    173      -7.3081      1.00000
    174      -7.2255      1.00000
    175      -7.2084      1.00000
    176      -7.1869      1.00000
    177      -7.1215      1.00000
    178      -7.0445      1.00000
    179      -7.0226      1.00000
    180      -7.0127      1.00000
    181      -6.9978      1.00000
    182      -6.9833      1.00000
    183      -6.4984      1.00000
    184      -6.4715      1.00000
    185      -6.3920      1.00000
    186      -6.2634      1.00000
    187      -6.2385      1.00000
    188      -6.2103      1.00000
    189      -6.0901      1.00000
    190      -6.0586      1.00000
    191      -6.0441      1.00000
    192      -6.0174      1.00000
    193      -6.0023      1.00000
    194      -5.9694      1.00000
    195      -5.9348      1.00000
    196      -5.9176      1.00000
    197      -5.9044      1.00000
    198      -5.8715      1.00000
    199      -5.8558      1.00000
    200      -5.8394      1.00000
    201      -5.7998      1.00000
    202      -5.7598      1.00000
    203      -5.7293      1.00000
    204      -5.6854      1.00000
    205      -5.6638      1.00000
    206      -5.6112      1.00000
    207      -5.5903      1.00000
    208      -5.5671      1.00000
    209      -5.5405      1.00000
    210      -5.5041      1.00000
    211      -5.5019      1.00000
    212      -5.4822      1.00000
    213      -5.4422      1.00000
    214      -5.3959      1.00000
    215      -5.3709      1.00000
    216      -5.3296      1.00000
    217      -5.3072      1.00000
    218      -5.2847      1.00000
    219      -5.1860      1.00000
    220      -5.1238      1.00000
    221      -5.0539      1.00000
    222      -5.0184      1.00000
    223      -4.9804      1.00000
    224      -4.9553      1.00000
    225      -4.9435      1.00000
    226      -4.8988      1.00000
    227      -4.8897      1.00000
    228      -4.8606      1.00000
    229      -4.8466      1.00000
    230      -4.8418      1.00000
    231      -4.8277      1.00000
    232      -4.8078      1.00000
    233      -4.7845      1.00000
    234      -4.7671      1.00000
    235      -4.6885      1.00000
    236      -4.6761      1.00000
    237      -4.6394      1.00000
    238      -4.6161      1.00000
    239      -4.5893      1.00000
    240      -4.5602      1.00000
    241      -4.4907      1.00000
    242      -4.4750      1.00000
    243      -4.4225      1.00000
    244      -4.4016      1.00000
    245      -4.2942      1.00000
    246      -4.2690      1.00000
    247      -4.1314      1.00000
    248      -4.0915      1.00000
    249      -4.0719      1.00000
    250      -4.0547      1.00000
    251      -4.0262      1.00000
    252      -3.9991      1.00000
    253      -3.9690      1.00000
    254      -3.9435      1.00000
    255      -3.8949      1.00000
    256      -3.8713      1.00000
    257      -3.8401      1.00000
    258      -3.7988      1.00000
    259      -3.7708      1.00000
    260      -3.7587      1.00000
    261      -3.7073      1.00000
    262      -3.6202      1.00000
    263      -3.5938      1.00000
    264      -3.5534      1.00000
    265      -3.5453      1.00000
    266      -3.5082      1.00000
    267      -3.4801      1.00000
    268      -3.4421      1.00000
    269      -3.3962      1.00000
    270      -3.3755      1.00000
    271      -3.3194      1.00000
    272      -3.2718      1.00000
    273      -3.2438      1.00000
    274      -3.1902      1.00000
    275      -3.1247      1.00000
    276      -3.0790      1.00000
    277      -2.9548      1.00000
    278      -2.8885      1.00000
    279      -2.7606      1.00000
    280      -2.7527      1.00000
    281      -2.7199      1.00000
    282      -2.6778      1.00000
    283      -2.5083      1.00000
    284      -2.2911      1.00000
    285      -2.2245      1.00000
    286      -2.2067      1.00000
    287      -2.1529      1.00000
    288      -2.1059      1.00000
    289      -1.9658      1.00000
    290      -1.9307      1.00000
    291      -1.8611      1.00000
    292      -0.9065      0.00000
    293      -0.4182      0.00000
    294      -0.3956      0.00000
    295      -0.3771      0.00000
    296      -0.3109      0.00000
    297      -0.2884      0.00000
    298      -0.2685      0.00000
    299      -0.1881      0.00000
    300      -0.1554      0.00000
    301      -0.1296      0.00000
    302      -0.0477      0.00000
    303      -0.0229      0.00000
    304      -0.0010      0.00000
    305       0.0389      0.00000
    306       0.0900      0.00000
    307       0.1126      0.00000
    308       0.2035      0.00000
    309       0.2578      0.00000
    310       0.2948      0.00000
    311       0.3541      0.00000
    312       0.4133      0.00000
    313       0.4332      0.00000
    314       0.4460      0.00000
    315       0.4710      0.00000
    316       0.5174      0.00000
    317       0.5555      0.00000
    318       0.5711      0.00000
    319       0.5962      0.00000
    320       0.6338      0.00000
    321       0.6587      0.00000
    322       0.6697      0.00000
    323       0.9347      0.00000
    324       0.9614      0.00000
    325       0.9761      0.00000
    326       1.0380      0.00000
    327       1.1178      0.00000
    328       1.1458      0.00000
    329       1.1795      0.00000
    330       1.1935      0.00000
    331       1.2280      0.00000
    332       1.2641      0.00000
    333       1.2767      0.00000
    334       1.3243      0.00000
    335       1.3843      0.00000
    336       1.4437      0.00000
    337       1.4888      0.00000
    338       1.6844      0.00000
    339       1.7460      0.00000
    340       1.7727      0.00000
    341       1.9930      0.00000
    342       2.0884      0.00000
    343       2.2192      0.00000
    344       2.2895      0.00000
    345       2.3646      0.00000
    346       2.3873      0.00000
    347       2.4386      0.00000
    348       2.5040      0.00000
    349       2.5459      0.00000
    350       2.6472      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.2537      1.00000
      2     -52.2318      1.00000
      3     -52.1069      1.00000
      4     -51.9790      1.00000
      5     -51.9589      1.00000
      6     -51.9158      1.00000
      7     -51.9051      1.00000
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    240      -4.5650      1.00000
    241      -4.4981      1.00000
    242      -4.4661      1.00000
    243      -4.4356      1.00000
    244      -4.3818      1.00000
    245      -4.2963      1.00000
    246      -4.2602      1.00000
    247      -4.1151      1.00000
    248      -4.1052      1.00000
    249      -4.0682      1.00000
    250      -4.0435      1.00000
    251      -4.0135      1.00000
    252      -4.0013      1.00000
    253      -3.9842      1.00000
    254      -3.9240      1.00000
    255      -3.9035      1.00000
    256      -3.8908      1.00000
    257      -3.8416      1.00000
    258      -3.7966      1.00000
    259      -3.7855      1.00000
    260      -3.7427      1.00000
    261      -3.6795      1.00000
    262      -3.6199      1.00000
    263      -3.5896      1.00000
    264      -3.5671      1.00000
    265      -3.5480      1.00000
    266      -3.5005      1.00000
    267      -3.4786      1.00000
    268      -3.4560      1.00000
    269      -3.4071      1.00000
    270      -3.3758      1.00000
    271      -3.3044      1.00000
    272      -3.2575      1.00000
    273      -3.2382      1.00000
    274      -3.2130      1.00000
    275      -3.1162      1.00000
    276      -3.0810      1.00000
    277      -2.9568      1.00000
    278      -2.9045      1.00000
    279      -2.7653      1.00000
    280      -2.7431      1.00000
    281      -2.7162      1.00000
    282      -2.6772      1.00000
    283      -2.5065      1.00000
    284      -2.2934      1.00000
    285      -2.2238      1.00000
    286      -2.2078      1.00000
    287      -2.1525      1.00000
    288      -2.1082      1.00000
    289      -1.9696      1.00000
    290      -1.9258      1.00000
    291      -1.8579      1.00000
    292      -0.9055      0.00000
    293      -0.4206      0.00000
    294      -0.3969      0.00000
    295      -0.3761      0.00000
    296      -0.3075      0.00000
    297      -0.2971      0.00000
    298      -0.2706      0.00000
    299      -0.1822      0.00000
    300      -0.1578      0.00000
    301      -0.1335      0.00000
    302      -0.0523      0.00000
    303      -0.0271      0.00000
    304      -0.0021      0.00000
    305       0.0482      0.00000
    306       0.0914      0.00000
    307       0.1272      0.00000
    308       0.1872      0.00000
    309       0.2561      0.00000
    310       0.3245      0.00000
    311       0.3401      0.00000
    312       0.3917      0.00000
    313       0.4363      0.00000
    314       0.4537      0.00000
    315       0.4804      0.00000
    316       0.5006      0.00000
    317       0.5585      0.00000
    318       0.5756      0.00000
    319       0.6095      0.00000
    320       0.6307      0.00000
    321       0.6444      0.00000
    322       0.6710      0.00000
    323       0.9431      0.00000
    324       0.9635      0.00000
    325       0.9969      0.00000
    326       1.0669      0.00000
    327       1.1274      0.00000
    328       1.1405      0.00000
    329       1.1600      0.00000
    330       1.1869      0.00000
    331       1.2269      0.00000
    332       1.2467      0.00000
    333       1.2612      0.00000
    334       1.3179      0.00000
    335       1.3682      0.00000
    336       1.4368      0.00000
    337       1.5116      0.00000
    338       1.6747      0.00000
    339       1.7457      0.00000
    340       1.7931      0.00000
    341       1.9708      0.00000
    342       2.1299      0.00000
    343       2.2282      0.00000
    344       2.2468      0.00000
    345       2.3799      0.00000
    346       2.4065      0.00000
    347       2.4331      0.00000
    348       2.4835      0.00000
    349       2.5388      0.00000
    350       2.6083      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.2537      1.00000
      2     -52.2318      1.00000
      3     -52.1069      1.00000
      4     -51.9790      1.00000
      5     -51.9589      1.00000
      6     -51.9158      1.00000
      7     -51.9051      1.00000
      8     -51.8187      1.00000
      9     -51.8132      1.00000
     10     -51.6257      1.00000
     11     -51.6038      1.00000
     12     -51.5994      1.00000
     13     -51.5895      1.00000
     14     -51.5852      1.00000
     15     -51.5813      1.00000
     16     -51.5726      1.00000
     17     -51.5624      1.00000
     18     -51.5287      1.00000
     19     -47.5058      1.00000
     20     -47.4388      1.00000
     21     -47.4368      1.00000
     22     -47.4297      1.00000
     23     -47.4114      1.00000
     24     -47.3750      1.00000
     25     -47.3667      1.00000
     26     -47.3572      1.00000
     27     -47.3498      1.00000
     28     -46.9369      1.00000
     29     -46.9235      1.00000
     30     -46.9038      1.00000
     31     -46.8848      1.00000
     32     -46.8847      1.00000
     33     -46.8689      1.00000
     34     -46.8081      1.00000
     35     -46.8071      1.00000
     36     -46.7969      1.00000
     37     -24.8373      1.00000
     38     -24.8294      1.00000
     39     -24.8064      1.00000
     40     -24.7713      1.00000
     41     -24.7641      1.00000
     42     -24.7136      1.00000
     43     -24.7127      1.00000
     44     -24.7007      1.00000
     45     -24.6778      1.00000
     46     -24.6574      1.00000
     47     -24.6386      1.00000
     48     -24.5190      1.00000
     49     -22.5260      1.00000
     50     -22.5073      1.00000
     51     -22.4689      1.00000
     52     -22.4524      1.00000
     53     -22.4487      1.00000
     54     -22.4289      1.00000
     55     -22.4223      1.00000
     56     -22.4197      1.00000
     57     -22.3890      1.00000
     58     -22.3860      1.00000
     59     -22.3659      1.00000
     60     -22.2634      1.00000
     61     -20.8107      1.00000
     62     -19.4685      1.00000
     63     -19.3358      1.00000
     64     -19.3317      1.00000
     65     -19.3289      1.00000
     66     -19.2953      1.00000
     67     -19.2728      1.00000
     68     -17.5459      1.00000
     69     -17.4387      1.00000
     70     -17.4201      1.00000
     71     -17.4115      1.00000
     72     -17.3903      1.00000
     73     -17.3753      1.00000
     74     -16.8468      1.00000
     75     -16.7284      1.00000
     76     -16.7159      1.00000
     77     -16.7098      1.00000
     78     -16.6710      1.00000
     79     -16.6394      1.00000
     80     -15.6803      1.00000
     81     -15.6189      1.00000
     82     -15.5730      1.00000
     83     -15.5483      1.00000
     84     -15.5361      1.00000
     85     -15.5178      1.00000
     86     -14.1555      1.00000
     87     -14.1113      1.00000
     88     -14.0635      1.00000
     89     -14.0361      1.00000
     90     -14.0106      1.00000
     91     -13.9760      1.00000
     92     -13.9460      1.00000
     93     -13.9039      1.00000
     94     -13.8770      1.00000
     95     -13.8320      1.00000
     96     -13.8216      1.00000
     97     -13.8048      1.00000
     98     -12.5025      1.00000
     99     -12.3833      1.00000
    100     -12.3676      1.00000
    101     -12.3480      1.00000
    102     -12.3205      1.00000
    103     -12.2750      1.00000
    104     -12.0185      1.00000
    105     -11.9956      1.00000
    106     -11.9591      1.00000
    107     -11.8605      1.00000
    108     -11.8217      1.00000
    109     -11.8138      1.00000
    110     -11.1929      1.00000
    111     -11.0598      1.00000
    112     -11.0336      1.00000
    113     -10.8881      1.00000
    114     -10.8448      1.00000
    115     -10.8208      1.00000
    116     -10.3071      1.00000
    117     -10.2391      1.00000
    118     -10.1440      1.00000
    119     -10.1120      1.00000
    120     -10.0728      1.00000
    121     -10.0255      1.00000
    122      -9.9945      1.00000
    123      -9.9622      1.00000
    124      -9.9417      1.00000
    125      -9.9247      1.00000
    126      -9.9040      1.00000
    127      -9.8771      1.00000
    128      -9.8150      1.00000
    129      -9.7823      1.00000
    130      -9.7563      1.00000
    131      -9.7433      1.00000
    132      -9.7026      1.00000
    133      -9.6798      1.00000
    134      -9.6363      1.00000
    135      -9.6177      1.00000
    136      -9.5851      1.00000
    137      -9.5586      1.00000
    138      -9.5169      1.00000
    139      -9.4964      1.00000
    140      -9.3411      1.00000
    141      -9.2978      1.00000
    142      -9.2638      1.00000
    143      -9.1447      1.00000
    144      -9.1200      1.00000
    145      -9.0795      1.00000
    146      -8.7579      1.00000
    147      -8.7204      1.00000
    148      -8.6900      1.00000
    149      -8.6582      1.00000
    150      -8.5083      1.00000
    151      -8.4856      1.00000
    152      -8.4437      1.00000
    153      -8.3168      1.00000
    154      -8.2659      1.00000
    155      -8.2403      1.00000
    156      -8.2171      1.00000
    157      -8.1692      1.00000
    158      -8.1324      1.00000
    159      -8.0959      1.00000
    160      -8.0684      1.00000
    161      -8.0319      1.00000
    162      -8.0057      1.00000
    163      -7.9811      1.00000
    164      -7.9086      1.00000
    165      -7.7295      1.00000
    166      -7.6434      1.00000
    167      -7.6261      1.00000
    168      -7.5711      1.00000
    169      -7.5440      1.00000
    170      -7.4283      1.00000
    171      -7.3968      1.00000
    172      -7.3411      1.00000
    173      -7.3275      1.00000
    174      -7.2930      1.00000
    175      -7.2117      1.00000
    176      -7.1624      1.00000
    177      -7.1318      1.00000
    178      -7.0786      1.00000
    179      -7.0364      1.00000
    180      -7.0099      1.00000
    181      -6.9808      1.00000
    182      -6.9471      1.00000
    183      -6.4910      1.00000
    184      -6.4267      1.00000
    185      -6.3552      1.00000
    186      -6.2659      1.00000
    187      -6.2513      1.00000
    188      -6.1602      1.00000
    189      -6.0820      1.00000
    190      -6.0587      1.00000
    191      -6.0456      1.00000
    192      -6.0235      1.00000
    193      -6.0039      1.00000
    194      -5.9830      1.00000
    195      -5.9611      1.00000
    196      -5.9349      1.00000
    197      -5.9027      1.00000
    198      -5.8703      1.00000
    199      -5.8518      1.00000
    200      -5.8321      1.00000
    201      -5.7886      1.00000
    202      -5.7474      1.00000
    203      -5.7125      1.00000
    204      -5.7046      1.00000
    205      -5.6809      1.00000
    206      -5.6342      1.00000
    207      -5.5937      1.00000
    208      -5.5670      1.00000
    209      -5.5318      1.00000
    210      -5.5176      1.00000
    211      -5.4914      1.00000
    212      -5.4637      1.00000
    213      -5.4251      1.00000
    214      -5.4008      1.00000
    215      -5.3773      1.00000
    216      -5.3411      1.00000
    217      -5.3089      1.00000
    218      -5.2965      1.00000
    219      -5.1815      1.00000
    220      -5.1272      1.00000
    221      -5.0455      1.00000
    222      -5.0129      1.00000
    223      -4.9829      1.00000
    224      -4.9665      1.00000
    225      -4.9185      1.00000
    226      -4.9045      1.00000
    227      -4.8855      1.00000
    228      -4.8721      1.00000
    229      -4.8559      1.00000
    230      -4.8426      1.00000
    231      -4.8099      1.00000
    232      -4.7963      1.00000
    233      -4.7812      1.00000
    234      -4.7743      1.00000
    235      -4.7211      1.00000
    236      -4.6729      1.00000
    237      -4.6482      1.00000
    238      -4.6276      1.00000
    239      -4.6093      1.00000
    240      -4.5433      1.00000
    241      -4.5119      1.00000
    242      -4.4741      1.00000
    243      -4.4333      1.00000
    244      -4.3793      1.00000
    245      -4.2800      1.00000
    246      -4.2687      1.00000
    247      -4.1132      1.00000
    248      -4.0758      1.00000
    249      -4.0649      1.00000
    250      -4.0550      1.00000
    251      -4.0304      1.00000
    252      -3.9964      1.00000
    253      -3.9862      1.00000
    254      -3.9318      1.00000
    255      -3.8990      1.00000
    256      -3.8603      1.00000
    257      -3.8438      1.00000
    258      -3.8306      1.00000
    259      -3.7703      1.00000
    260      -3.7612      1.00000
    261      -3.6938      1.00000
    262      -3.6169      1.00000
    263      -3.5872      1.00000
    264      -3.5571      1.00000
    265      -3.5397      1.00000
    266      -3.5130      1.00000
    267      -3.4889      1.00000
    268      -3.4578      1.00000
    269      -3.3970      1.00000
    270      -3.3748      1.00000
    271      -3.2875      1.00000
    272      -3.2608      1.00000
    273      -3.2158      1.00000
    274      -3.1807      1.00000
    275      -3.1595      1.00000
    276      -3.1086      1.00000
    277      -2.9531      1.00000
    278      -2.8899      1.00000
    279      -2.7696      1.00000
    280      -2.7541      1.00000
    281      -2.7079      1.00000
    282      -2.6780      1.00000
    283      -2.5061      1.00000
    284      -2.2850      1.00000
    285      -2.2302      1.00000
    286      -2.2088      1.00000
    287      -2.1508      1.00000
    288      -2.1100      1.00000
    289      -1.9738      1.00000
    290      -1.9238      1.00000
    291      -1.8548      1.00000
    292      -0.9073      0.00000
    293      -0.4175      0.00000
    294      -0.4004      0.00000
    295      -0.3734      0.00000
    296      -0.3185      0.00000
    297      -0.2837      0.00000
    298      -0.2658      0.00000
    299      -0.1892      0.00000
    300      -0.1483      0.00000
    301      -0.1379      0.00000
    302      -0.0514      0.00000
    303      -0.0273      0.00000
    304      -0.0004      0.00000
    305       0.0451      0.00000
    306       0.0760      0.00000
    307       0.1246      0.00000
    308       0.1912      0.00000
    309       0.2638      0.00000
    310       0.3222      0.00000
    311       0.3489      0.00000
    312       0.3882      0.00000
    313       0.4290      0.00000
    314       0.4542      0.00000
    315       0.4828      0.00000
    316       0.5032      0.00000
    317       0.5625      0.00000
    318       0.5810      0.00000
    319       0.5925      0.00000
    320       0.6323      0.00000
    321       0.6477      0.00000
    322       0.6706      0.00000
    323       0.9348      0.00000
    324       0.9597      0.00000
    325       1.0063      0.00000
    326       1.0750      0.00000
    327       1.1166      0.00000
    328       1.1471      0.00000
    329       1.1654      0.00000
    330       1.1941      0.00000
    331       1.2204      0.00000
    332       1.2463      0.00000
    333       1.2709      0.00000
    334       1.3089      0.00000
    335       1.3635      0.00000
    336       1.4366      0.00000
    337       1.5128      0.00000
    338       1.6787      0.00000
    339       1.7392      0.00000
    340       1.7924      0.00000
    341       1.9976      0.00000
    342       2.0808      0.00000
    343       2.2243      0.00000
    344       2.2868      0.00000
    345       2.3563      0.00000
    346       2.4035      0.00000
    347       2.4468      0.00000
    348       2.4940      0.00000
    349       2.5258      0.00000
    350       2.5881      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.0226      1.00000
      2     -51.9717      1.00000
      3     -51.9576      1.00000
      4     -51.9545      1.00000
      5     -51.9147      1.00000
      6     -51.8998      1.00000
      7     -51.8752      1.00000
      8     -51.8172      1.00000
      9     -51.8096      1.00000
     10     -51.5714      1.00000
     11     -51.5566      1.00000
     12     -51.5537      1.00000
     13     -51.5503      1.00000
     14     -51.5497      1.00000
     15     -51.5342      1.00000
     16     -51.5336      1.00000
     17     -51.5218      1.00000
     18     -51.4815      1.00000
     19     -48.6348      1.00000
     20     -48.5002      1.00000
     21     -47.8612      1.00000
     22     -47.4624      1.00000
     23     -47.4499      1.00000
     24     -47.3952      1.00000
     25     -47.3860      1.00000
     26     -47.3758      1.00000
     27     -47.3572      1.00000
     28     -46.9703      1.00000
     29     -46.9607      1.00000
     30     -46.9303      1.00000
     31     -46.9227      1.00000
     32     -46.9190      1.00000
     33     -46.8863      1.00000
     34     -46.8570      1.00000
     35     -46.8461      1.00000
     36     -46.8183      1.00000
     37     -24.8616      1.00000
     38     -24.8082      1.00000
     39     -24.7878      1.00000
     40     -24.7855      1.00000
     41     -24.7595      1.00000
     42     -24.7496      1.00000
     43     -24.7002      1.00000
     44     -24.6917      1.00000
     45     -24.6785      1.00000
     46     -24.6588      1.00000
     47     -24.6345      1.00000
     48     -24.5534      1.00000
     49     -22.5456      1.00000
     50     -22.4899      1.00000
     51     -22.4736      1.00000
     52     -22.4579      1.00000
     53     -22.4532      1.00000
     54     -22.4378      1.00000
     55     -22.4133      1.00000
     56     -22.4130      1.00000
     57     -22.4039      1.00000
     58     -22.3778      1.00000
     59     -22.3711      1.00000
     60     -22.2878      1.00000
     61     -20.7067      1.00000
     62     -19.4748      1.00000
     63     -19.3353      1.00000
     64     -19.3346      1.00000
     65     -19.3287      1.00000
     66     -19.2955      1.00000
     67     -19.2803      1.00000
     68     -17.5594      1.00000
     69     -17.4382      1.00000
     70     -17.4232      1.00000
     71     -17.4108      1.00000
     72     -17.3940      1.00000
     73     -17.3892      1.00000
     74     -16.8534      1.00000
     75     -16.7258      1.00000
     76     -16.7201      1.00000
     77     -16.7128      1.00000
     78     -16.6713      1.00000
     79     -16.6453      1.00000
     80     -15.7002      1.00000
     81     -15.6136      1.00000
     82     -15.5863      1.00000
     83     -15.5569      1.00000
     84     -15.5418      1.00000
     85     -15.5276      1.00000
     86     -14.1812      1.00000
     87     -14.1284      1.00000
     88     -14.1009      1.00000
     89     -14.0355      1.00000
     90     -14.0131      1.00000
     91     -13.9775      1.00000
     92     -13.9533      1.00000
     93     -13.8831      1.00000
     94     -13.8735      1.00000
     95     -13.8368      1.00000
     96     -13.8186      1.00000
     97     -13.8046      1.00000
     98     -12.5091      1.00000
     99     -12.3859      1.00000
    100     -12.3721      1.00000
    101     -12.3474      1.00000
    102     -12.3210      1.00000
    103     -12.2822      1.00000
    104     -12.0427      1.00000
    105     -12.0068      1.00000
    106     -11.9592      1.00000
    107     -11.8654      1.00000
    108     -11.8318      1.00000
    109     -11.8037      1.00000
    110     -11.1283      1.00000
    111     -11.0909      1.00000
    112     -11.0706      1.00000
    113     -10.8734      1.00000
    114     -10.8574      1.00000
    115     -10.8279      1.00000
    116     -10.2771      1.00000
    117     -10.2127      1.00000
    118     -10.1483      1.00000
    119     -10.1158      1.00000
    120     -10.0999      1.00000
    121     -10.0800      1.00000
    122     -10.0326      1.00000
    123      -9.9715      1.00000
    124      -9.9311      1.00000
    125      -9.9175      1.00000
    126      -9.8850      1.00000
    127      -9.8774      1.00000
    128      -9.8110      1.00000
    129      -9.7903      1.00000
    130      -9.7736      1.00000
    131      -9.7543      1.00000
    132      -9.7189      1.00000
    133      -9.6604      1.00000
    134      -9.6325      1.00000
    135      -9.5983      1.00000
    136      -9.5820      1.00000
    137      -9.5307      1.00000
    138      -9.5159      1.00000
    139      -9.5022      1.00000
    140      -9.3095      1.00000
    141      -9.2858      1.00000
    142      -9.2655      1.00000
    143      -9.1627      1.00000
    144      -9.1357      1.00000
    145      -9.1007      1.00000
    146      -8.7679      1.00000
    147      -8.7337      1.00000
    148      -8.7033      1.00000
    149      -8.5453      1.00000
    150      -8.5292      1.00000
    151      -8.4901      1.00000
    152      -8.4552      1.00000
    153      -8.3285      1.00000
    154      -8.2535      1.00000
    155      -8.2417      1.00000
    156      -8.2026      1.00000
    157      -8.1577      1.00000
    158      -8.1248      1.00000
    159      -8.0848      1.00000
    160      -8.0700      1.00000
    161      -8.0448      1.00000
    162      -7.9851      1.00000
    163      -7.9578      1.00000
    164      -7.9279      1.00000
    165      -7.7960      1.00000
    166      -7.7504      1.00000
    167      -7.6260      1.00000
    168      -7.5412      1.00000
    169      -7.4606      1.00000
    170      -7.4284      1.00000
    171      -7.4081      1.00000
    172      -7.3552      1.00000
    173      -7.3155      1.00000
    174      -7.2322      1.00000
    175      -7.2174      1.00000
    176      -7.1857      1.00000
    177      -7.1191      1.00000
    178      -7.0534      1.00000
    179      -7.0263      1.00000
    180      -7.0131      1.00000
    181      -7.0044      1.00000
    182      -6.9929      1.00000
    183      -6.5122      1.00000
    184      -6.4725      1.00000
    185      -6.3934      1.00000
    186      -6.2687      1.00000
    187      -6.2237      1.00000
    188      -6.2095      1.00000
    189      -6.0789      1.00000
    190      -6.0637      1.00000
    191      -6.0388      1.00000
    192      -6.0154      1.00000
    193      -6.0040      1.00000
    194      -5.9604      1.00000
    195      -5.9478      1.00000
    196      -5.9277      1.00000
    197      -5.9068      1.00000
    198      -5.8913      1.00000
    199      -5.8646      1.00000
    200      -5.8354      1.00000
    201      -5.7832      1.00000
    202      -5.7553      1.00000
    203      -5.7074      1.00000
    204      -5.6863      1.00000
    205      -5.6684      1.00000
    206      -5.6365      1.00000
    207      -5.5801      1.00000
    208      -5.5471      1.00000
    209      -5.5234      1.00000
    210      -5.4925      1.00000
    211      -5.4815      1.00000
    212      -5.4509      1.00000
    213      -5.4363      1.00000
    214      -5.3800      1.00000
    215      -5.3599      1.00000
    216      -5.3166      1.00000
    217      -5.2940      1.00000
    218      -5.2127      1.00000
    219      -5.1579      1.00000
    220      -5.1240      1.00000
    221      -5.0694      1.00000
    222      -5.0119      1.00000
    223      -4.9708      1.00000
    224      -4.9530      1.00000
    225      -4.9466      1.00000
    226      -4.9103      1.00000
    227      -4.8876      1.00000
    228      -4.8719      1.00000
    229      -4.8581      1.00000
    230      -4.8450      1.00000
    231      -4.8226      1.00000
    232      -4.8132      1.00000
    233      -4.7883      1.00000
    234      -4.7059      1.00000
    235      -4.6889      1.00000
    236      -4.6589      1.00000
    237      -4.6169      1.00000
    238      -4.5931      1.00000
    239      -4.5599      1.00000
    240      -4.5231      1.00000
    241      -4.4787      1.00000
    242      -4.4509      1.00000
    243      -4.4114      1.00000
    244      -4.3912      1.00000
    245      -4.3099      1.00000
    246      -4.2670      1.00000
    247      -4.2179      1.00000
    248      -4.1181      1.00000
    249      -4.0785      1.00000
    250      -4.0670      1.00000
    251      -4.0475      1.00000
    252      -4.0253      1.00000
    253      -3.9859      1.00000
    254      -3.9511      1.00000
    255      -3.9290      1.00000
    256      -3.8976      1.00000
    257      -3.8411      1.00000
    258      -3.8098      1.00000
    259      -3.7741      1.00000
    260      -3.7601      1.00000
    261      -3.7302      1.00000
    262      -3.7003      1.00000
    263      -3.5806      1.00000
    264      -3.5510      1.00000
    265      -3.5444      1.00000
    266      -3.5069      1.00000
    267      -3.4742      1.00000
    268      -3.4530      1.00000
    269      -3.4131      1.00000
    270      -3.3609      1.00000
    271      -3.3216      1.00000
    272      -3.2701      1.00000
    273      -3.2519      1.00000
    274      -3.2025      1.00000
    275      -3.1857      1.00000
    276      -3.0916      1.00000
    277      -3.0530      1.00000
    278      -2.9799      1.00000
    279      -2.8626      1.00000
    280      -2.7731      1.00000
    281      -2.7306      1.00000
    282      -2.6885      1.00000
    283      -2.5960      1.00000
    284      -2.3636      1.00000
    285      -2.2622      1.00000
    286      -2.1951      1.00000
    287      -2.1710      1.00000
    288      -2.0917      1.00000
    289      -2.0484      1.00000
    290      -1.8926      1.00000
    291      -1.8333      1.00000
    292      -1.7116      1.00000
    293      -0.6326      0.00000
    294      -0.6190      0.00000
    295      -0.4064      0.00000
    296      -0.3896      0.00000
    297      -0.3685      0.00000
    298      -0.3148      0.00000
    299      -0.2527      0.00000
    300      -0.2031      0.00000
    301      -0.1711      0.00000
    302      -0.1455      0.00000
    303      -0.0535      0.00000
    304      -0.0343      0.00000
    305      -0.0013      0.00000
    306       0.0397      0.00000
    307       0.0858      0.00000
    308       0.1622      0.00000
    309       0.2096      0.00000
    310       0.2687      0.00000
    311       0.3375      0.00000
    312       0.3911      0.00000
    313       0.4350      0.00000
    314       0.4593      0.00000
    315       0.4732      0.00000
    316       0.5347      0.00000
    317       0.5385      0.00000
    318       0.5677      0.00000
    319       0.6092      0.00000
    320       0.6254      0.00000
    321       0.6439      0.00000
    322       0.6564      0.00000
    323       0.9317      0.00000
    324       0.9531      0.00000
    325       0.9712      0.00000
    326       1.0480      0.00000
    327       1.1002      0.00000
    328       1.1251      0.00000
    329       1.1404      0.00000
    330       1.1767      0.00000
    331       1.2053      0.00000
    332       1.2145      0.00000
    333       1.2789      0.00000
    334       1.3072      0.00000
    335       1.3614      0.00000
    336       1.4088      0.00000
    337       1.4670      0.00000
    338       1.6482      0.00000
    339       1.6953      0.00000
    340       1.7442      0.00000
    341       1.9494      0.00000
    342       2.0522      0.00000
    343       2.1334      0.00000
    344       2.2502      0.00000
    345       2.3411      0.00000
    346       2.3980      0.00000
    347       2.4317      0.00000
    348       2.4586      0.00000
    349       2.5163      0.00000
    350       2.5818      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.0226      1.00000
      2     -51.9717      1.00000
      3     -51.9576      1.00000
      4     -51.9545      1.00000
      5     -51.9147      1.00000
      6     -51.8998      1.00000
      7     -51.8752      1.00000
      8     -51.8172      1.00000
      9     -51.8096      1.00000
     10     -51.5714      1.00000
     11     -51.5566      1.00000
     12     -51.5537      1.00000
     13     -51.5503      1.00000
     14     -51.5497      1.00000
     15     -51.5342      1.00000
     16     -51.5336      1.00000
     17     -51.5218      1.00000
     18     -51.4815      1.00000
     19     -48.6348      1.00000
     20     -48.5002      1.00000
     21     -47.8612      1.00000
     22     -47.4624      1.00000
     23     -47.4499      1.00000
     24     -47.3952      1.00000
     25     -47.3860      1.00000
     26     -47.3758      1.00000
     27     -47.3572      1.00000
     28     -46.9703      1.00000
     29     -46.9607      1.00000
     30     -46.9303      1.00000
     31     -46.9227      1.00000
     32     -46.9190      1.00000
     33     -46.8863      1.00000
     34     -46.8570      1.00000
     35     -46.8461      1.00000
     36     -46.8183      1.00000
     37     -24.8616      1.00000
     38     -24.8082      1.00000
     39     -24.7878      1.00000
     40     -24.7855      1.00000
     41     -24.7596      1.00000
     42     -24.7496      1.00000
     43     -24.7002      1.00000
     44     -24.6917      1.00000
     45     -24.6785      1.00000
     46     -24.6588      1.00000
     47     -24.6345      1.00000
     48     -24.5534      1.00000
     49     -22.5456      1.00000
     50     -22.4899      1.00000
     51     -22.4736      1.00000
     52     -22.4579      1.00000
     53     -22.4532      1.00000
     54     -22.4378      1.00000
     55     -22.4133      1.00000
     56     -22.4130      1.00000
     57     -22.4039      1.00000
     58     -22.3778      1.00000
     59     -22.3711      1.00000
     60     -22.2878      1.00000
     61     -20.7067      1.00000
     62     -19.4748      1.00000
     63     -19.3368      1.00000
     64     -19.3330      1.00000
     65     -19.3289      1.00000
     66     -19.2955      1.00000
     67     -19.2802      1.00000
     68     -17.5598      1.00000
     69     -17.4413      1.00000
     70     -17.4206      1.00000
     71     -17.4128      1.00000
     72     -17.3927      1.00000
     73     -17.3878      1.00000
     74     -16.8536      1.00000
     75     -16.7298      1.00000
     76     -16.7156      1.00000
     77     -16.7120      1.00000
     78     -16.6713      1.00000
     79     -16.6447      1.00000
     80     -15.7052      1.00000
     81     -15.6221      1.00000
     82     -15.5764      1.00000
     83     -15.5513      1.00000
     84     -15.5438      1.00000
     85     -15.5325      1.00000
     86     -14.1767      1.00000
     87     -14.0808      1.00000
     88     -14.0711      1.00000
     89     -14.0375      1.00000
     90     -14.0202      1.00000
     91     -13.9958      1.00000
     92     -13.9616      1.00000
     93     -13.9239      1.00000
     94     -13.8709      1.00000
     95     -13.8364      1.00000
     96     -13.8225      1.00000
     97     -13.8160      1.00000
     98     -12.5074      1.00000
     99     -12.3843      1.00000
    100     -12.3700      1.00000
    101     -12.3478      1.00000
    102     -12.3195      1.00000
    103     -12.2824      1.00000
    104     -12.0273      1.00000
    105     -11.9943      1.00000
    106     -11.9588      1.00000
    107     -11.8686      1.00000
    108     -11.8264      1.00000
    109     -11.8121      1.00000
    110     -11.2051      1.00000
    111     -11.0741      1.00000
    112     -11.0209      1.00000
    113     -10.8873      1.00000
    114     -10.8564      1.00000
    115     -10.8225      1.00000
    116     -10.2951      1.00000
    117     -10.2446      1.00000
    118     -10.1563      1.00000
    119     -10.1112      1.00000
    120     -10.0593      1.00000
    121     -10.0464      1.00000
    122      -9.9848      1.00000
    123      -9.9553      1.00000
    124      -9.9409      1.00000
    125      -9.9244      1.00000
    126      -9.9119      1.00000
    127      -9.8850      1.00000
    128      -9.8176      1.00000
    129      -9.8015      1.00000
    130      -9.7620      1.00000
    131      -9.7373      1.00000
    132      -9.7120      1.00000
    133      -9.6757      1.00000
    134      -9.6468      1.00000
    135      -9.6361      1.00000
    136      -9.5707      1.00000
    137      -9.5536      1.00000
    138      -9.5302      1.00000
    139      -9.5010      1.00000
    140      -9.3144      1.00000
    141      -9.2909      1.00000
    142      -9.2652      1.00000
    143      -9.1575      1.00000
    144      -9.1421      1.00000
    145      -9.0993      1.00000
    146      -8.7574      1.00000
    147      -8.6999      1.00000
    148      -8.6808      1.00000
    149      -8.5397      1.00000
    150      -8.5209      1.00000
    151      -8.4759      1.00000
    152      -8.4122      1.00000
    153      -8.3238      1.00000
    154      -8.2690      1.00000
    155      -8.2566      1.00000
    156      -8.2139      1.00000
    157      -8.1710      1.00000
    158      -8.1330      1.00000
    159      -8.1141      1.00000
    160      -8.0565      1.00000
    161      -8.0347      1.00000
    162      -8.0024      1.00000
    163      -7.9707      1.00000
    164      -7.9322      1.00000
    165      -7.7256      1.00000
    166      -7.6654      1.00000
    167      -7.6142      1.00000
    168      -7.5829      1.00000
    169      -7.5533      1.00000
    170      -7.4580      1.00000
    171      -7.3876      1.00000
    172      -7.3761      1.00000
    173      -7.3294      1.00000
    174      -7.2715      1.00000
    175      -7.2234      1.00000
    176      -7.1899      1.00000
    177      -7.1386      1.00000
    178      -7.0738      1.00000
    179      -7.0514      1.00000
    180      -7.0003      1.00000
    181      -6.9956      1.00000
    182      -6.9455      1.00000
    183      -6.4962      1.00000
    184      -6.4106      1.00000
    185      -6.3691      1.00000
    186      -6.2825      1.00000
    187      -6.2200      1.00000
    188      -6.1668      1.00000
    189      -6.0737      1.00000
    190      -6.0554      1.00000
    191      -6.0481      1.00000
    192      -6.0288      1.00000
    193      -6.0074      1.00000
    194      -5.9776      1.00000
    195      -5.9577      1.00000
    196      -5.9295      1.00000
    197      -5.9153      1.00000
    198      -5.8973      1.00000
    199      -5.8635      1.00000
    200      -5.8474      1.00000
    201      -5.7807      1.00000
    202      -5.7336      1.00000
    203      -5.7042      1.00000
    204      -5.6966      1.00000
    205      -5.6675      1.00000
    206      -5.6434      1.00000
    207      -5.5901      1.00000
    208      -5.5396      1.00000
    209      -5.5272      1.00000
    210      -5.5049      1.00000
    211      -5.4588      1.00000
    212      -5.4392      1.00000
    213      -5.4321      1.00000
    214      -5.3872      1.00000
    215      -5.3645      1.00000
    216      -5.3304      1.00000
    217      -5.2799      1.00000
    218      -5.2159      1.00000
    219      -5.1721      1.00000
    220      -5.1291      1.00000
    221      -5.0670      1.00000
    222      -5.0189      1.00000
    223      -4.9724      1.00000
    224      -4.9601      1.00000
    225      -4.9161      1.00000
    226      -4.9112      1.00000
    227      -4.8925      1.00000
    228      -4.8571      1.00000
    229      -4.8528      1.00000
    230      -4.8345      1.00000
    231      -4.8197      1.00000
    232      -4.7986      1.00000
    233      -4.7803      1.00000
    234      -4.7662      1.00000
    235      -4.7165      1.00000
    236      -4.6540      1.00000
    237      -4.6266      1.00000
    238      -4.5960      1.00000
    239      -4.5581      1.00000
    240      -4.5194      1.00000
    241      -4.4900      1.00000
    242      -4.4647      1.00000
    243      -4.4220      1.00000
    244      -4.3515      1.00000
    245      -4.3040      1.00000
    246      -4.2648      1.00000
    247      -4.2152      1.00000
    248      -4.1221      1.00000
    249      -4.0801      1.00000
    250      -4.0488      1.00000
    251      -4.0394      1.00000
    252      -4.0266      1.00000
    253      -3.9767      1.00000
    254      -3.9632      1.00000
    255      -3.9249      1.00000
    256      -3.8858      1.00000
    257      -3.8465      1.00000
    258      -3.8172      1.00000
    259      -3.7935      1.00000
    260      -3.7722      1.00000
    261      -3.7431      1.00000
    262      -3.6542      1.00000
    263      -3.5802      1.00000
    264      -3.5555      1.00000
    265      -3.5353      1.00000
    266      -3.5199      1.00000
    267      -3.4795      1.00000
    268      -3.4628      1.00000
    269      -3.4208      1.00000
    270      -3.3567      1.00000
    271      -3.3061      1.00000
    272      -3.2779      1.00000
    273      -3.2267      1.00000
    274      -3.1809      1.00000
    275      -3.1624      1.00000
    276      -3.1324      1.00000
    277      -3.0724      1.00000
    278      -2.9894      1.00000
    279      -2.8453      1.00000
    280      -2.7894      1.00000
    281      -2.7378      1.00000
    282      -2.6801      1.00000
    283      -2.5941      1.00000
    284      -2.3552      1.00000
    285      -2.2454      1.00000
    286      -2.2214      1.00000
    287      -2.1692      1.00000
    288      -2.0930      1.00000
    289      -2.0475      1.00000
    290      -1.8962      1.00000
    291      -1.8284      1.00000
    292      -1.7075      1.00000
    293      -0.6337      0.00000
    294      -0.6192      0.00000
    295      -0.4117      0.00000
    296      -0.3935      0.00000
    297      -0.3636      0.00000
    298      -0.3003      0.00000
    299      -0.2697      0.00000
    300      -0.2166      0.00000
    301      -0.1589      0.00000
    302      -0.1323      0.00000
    303      -0.0630      0.00000
    304      -0.0400      0.00000
    305      -0.0078      0.00000
    306       0.0504      0.00000
    307       0.0903      0.00000
    308       0.1709      0.00000
    309       0.1918      0.00000
    310       0.2779      0.00000
    311       0.3330      0.00000
    312       0.3805      0.00000
    313       0.4211      0.00000
    314       0.4589      0.00000
    315       0.4951      0.00000
    316       0.5173      0.00000
    317       0.5605      0.00000
    318       0.5782      0.00000
    319       0.6041      0.00000
    320       0.6154      0.00000
    321       0.6440      0.00000
    322       0.6563      0.00000
    323       0.9353      0.00000
    324       0.9487      0.00000
    325       1.0030      0.00000
    326       1.0854      0.00000
    327       1.1001      0.00000
    328       1.1203      0.00000
    329       1.1459      0.00000
    330       1.1731      0.00000
    331       1.1929      0.00000
    332       1.2011      0.00000
    333       1.2640      0.00000
    334       1.2928      0.00000
    335       1.3341      0.00000
    336       1.4106      0.00000
    337       1.4792      0.00000
    338       1.6380      0.00000
    339       1.6948      0.00000
    340       1.7544      0.00000
    341       1.9593      0.00000
    342       2.0521      0.00000
    343       2.1524      0.00000
    344       2.2111      0.00000
    345       2.3460      0.00000
    346       2.3855      0.00000
    347       2.4612      0.00000
    348       2.4765      0.00000
    349       2.4956      0.00000
    350       2.5569      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.0226      1.00000
      2     -51.9717      1.00000
      3     -51.9576      1.00000
      4     -51.9545      1.00000
      5     -51.9147      1.00000
      6     -51.8998      1.00000
      7     -51.8752      1.00000
      8     -51.8172      1.00000
      9     -51.8096      1.00000
     10     -51.5714      1.00000
     11     -51.5566      1.00000
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    244      -4.3535      1.00000
    245      -4.2949      1.00000
    246      -4.2755      1.00000
    247      -4.2139      1.00000
    248      -4.1047      1.00000
    249      -4.0740      1.00000
    250      -4.0565      1.00000
    251      -4.0431      1.00000
    252      -4.0251      1.00000
    253      -3.9831      1.00000
    254      -3.9689      1.00000
    255      -3.9154      1.00000
    256      -3.8907      1.00000
    257      -3.8510      1.00000
    258      -3.8123      1.00000
    259      -3.7950      1.00000
    260      -3.7671      1.00000
    261      -3.7501      1.00000
    262      -3.6506      1.00000
    263      -3.5932      1.00000
    264      -3.5521      1.00000
    265      -3.5295      1.00000
    266      -3.5210      1.00000
    267      -3.4725      1.00000
    268      -3.4602      1.00000
    269      -3.4248      1.00000
    270      -3.3577      1.00000
    271      -3.3243      1.00000
    272      -3.2557      1.00000
    273      -3.2244      1.00000
    274      -3.1880      1.00000
    275      -3.1488      1.00000
    276      -3.1294      1.00000
    277      -3.0916      1.00000
    278      -2.9809      1.00000
    279      -2.8495      1.00000
    280      -2.7945      1.00000
    281      -2.7374      1.00000
    282      -2.6771      1.00000
    283      -2.5934      1.00000
    284      -2.3521      1.00000
    285      -2.2579      1.00000
    286      -2.2081      1.00000
    287      -2.1756      1.00000
    288      -2.0901      1.00000
    289      -2.0495      1.00000
    290      -1.8954      1.00000
    291      -1.8249      1.00000
    292      -1.7102      1.00000
    293      -0.6333      0.00000
    294      -0.6192      0.00000
    295      -0.4112      0.00000
    296      -0.3971      0.00000
    297      -0.3600      0.00000
    298      -0.3041      0.00000
    299      -0.2707      0.00000
    300      -0.2148      0.00000
    301      -0.1578      0.00000
    302      -0.1324      0.00000
    303      -0.0680      0.00000
    304      -0.0309      0.00000
    305      -0.0116      0.00000
    306       0.0611      0.00000
    307       0.0769      0.00000
    308       0.1591      0.00000
    309       0.2049      0.00000
    310       0.2852      0.00000
    311       0.3372      0.00000
    312       0.3847      0.00000
    313       0.4153      0.00000
    314       0.4629      0.00000
    315       0.4891      0.00000
    316       0.5213      0.00000
    317       0.5465      0.00000
    318       0.5747      0.00000
    319       0.6055      0.00000
    320       0.6214      0.00000
    321       0.6459      0.00000
    322       0.6532      0.00000
    323       0.9450      0.00000
    324       0.9494      0.00000
    325       1.0013      0.00000
    326       1.0744      0.00000
    327       1.1027      0.00000
    328       1.1226      0.00000
    329       1.1389      0.00000
    330       1.1692      0.00000
    331       1.1902      0.00000
    332       1.2003      0.00000
    333       1.2548      0.00000
    334       1.2947      0.00000
    335       1.3500      0.00000
    336       1.4137      0.00000
    337       1.4828      0.00000
    338       1.6409      0.00000
    339       1.6920      0.00000
    340       1.7619      0.00000
    341       1.9567      0.00000
    342       2.0425      0.00000
    343       2.1454      0.00000
    344       2.2197      0.00000
    345       2.3599      0.00000
    346       2.3939      0.00000
    347       2.4390      0.00000
    348       2.4648      0.00000
    349       2.4959      0.00000
    350       2.5481      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
-49.104  -0.003  -0.008  10.914   0.003   0.003   0.000  -0.008
 -0.003 -49.101   0.018   0.003  10.910  -0.007  -0.001  -0.020
 -0.008   0.018 -49.097   0.003  -0.007  10.911  -0.021  -0.001
 10.914   0.003   0.003   4.323   0.000  -0.001   0.001   0.000
  0.003  10.910  -0.007   0.000   4.323   0.002  -0.000   0.006
  0.003  -0.007  10.911  -0.001   0.002   4.325   0.004  -0.000
  0.000  -0.001  -0.021   0.001  -0.000   0.004  -8.812   0.011
 -0.008  -0.020  -0.001   0.000   0.006  -0.000   0.011  -8.814
  0.012  -0.014  -0.001  -0.003   0.006  -0.001   0.004  -0.017
 -0.001  -0.003  -0.010  -0.000  -0.000   0.002   0.010  -0.006
  0.020  -0.001  -0.002  -0.007   0.001   0.000  -0.001   0.010
  0.000  -0.001  -0.020   0.001  -0.000   0.004  -9.218   0.011
 -0.008  -0.020  -0.001   0.000   0.006  -0.000   0.011  -9.220
  0.012  -0.013  -0.001  -0.003   0.006  -0.001   0.004  -0.017
 -0.001  -0.003  -0.010  -0.000  -0.000   0.002   0.010  -0.006
  0.020  -0.001  -0.002  -0.007   0.001   0.000  -0.001   0.010
  0.006   0.003   0.000  -0.001  -0.001   0.000   0.002   0.002
  0.012   0.006   0.001  -0.002  -0.001   0.000   0.003   0.004
 pseudopotential strength for first ion, spin component:           2
-45.924   0.032  -0.002   9.461  -0.013   0.001   0.005  -0.026
  0.032 -45.964   0.009  -0.013   9.478  -0.003  -0.005  -0.025
 -0.002   0.009 -45.944   0.001  -0.003   9.471  -0.041  -0.005
  9.461  -0.013   0.001   4.823   0.004  -0.001  -0.002   0.010
 -0.013   9.478  -0.003   0.004   4.817   0.002   0.002   0.008
  0.001  -0.003   9.471  -0.001   0.002   4.822   0.015   0.002
  0.005  -0.005  -0.041  -0.002   0.002   0.015  -5.949   0.004
 -0.026  -0.025  -0.005   0.010   0.008   0.002   0.004  -5.960
  0.020  -0.001  -0.006  -0.007  -0.001   0.002  -0.002   0.021
 -0.005  -0.010  -0.021   0.002   0.004   0.007   0.011  -0.002
  0.018   0.003  -0.005  -0.006  -0.001   0.002   0.003  -0.023
  0.005  -0.005  -0.040  -0.002   0.002   0.014  -6.394   0.004
 -0.025  -0.025  -0.005   0.010   0.008   0.002   0.004  -6.405
  0.020  -0.001  -0.006  -0.007  -0.001   0.002  -0.002   0.021
 -0.005  -0.010  -0.020   0.002   0.003   0.007   0.011  -0.002
  0.018   0.003  -0.005  -0.006  -0.001   0.002   0.003  -0.023
  0.010   0.005   0.001  -0.002  -0.001  -0.000   0.000  -0.007
  0.020   0.010   0.001  -0.004  -0.002  -0.000   0.001  -0.013
 total augmentation occupancy for first ion, spin component:           1
  1.995   0.000  -0.000  -0.024  -0.001  -0.000   0.002   0.004  -0.003  -0.001  -0.002  -0.003  -0.002   0.001   0.002   0.002
  0.000   1.995   0.000  -0.001  -0.023   0.000  -0.001   0.003  -0.001  -0.001  -0.001   0.001  -0.002  -0.000   0.002   0.000
 -0.000   0.000   1.995  -0.000   0.000  -0.024   0.005  -0.001  -0.002   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.001
 -0.024  -0.001  -0.000   0.099  -0.009  -0.004  -0.055   0.158  -0.052   0.053   0.034   0.048  -0.149   0.047  -0.050  -0.038
 -0.001  -0.023   0.000  -0.009   0.110   0.010   0.039   0.013  -0.139   0.069  -0.044  -0.033  -0.008   0.136  -0.062   0.042
 -0.000   0.000  -0.024  -0.004   0.010   0.110   0.142   0.047   0.057   0.072   0.029  -0.128  -0.043  -0.051  -0.065  -0.027
  0.002  -0.001   0.005  -0.055   0.039   0.142   7.648   0.330  -0.547   2.269   0.030  -5.811  -0.328   0.493  -2.101  -0.007
  0.004   0.003  -0.001   0.158   0.013   0.047   0.330   5.351  -1.522  -0.724   0.371  -0.328  -3.639   1.486   0.685  -0.421
 -0.003  -0.001  -0.002  -0.052  -0.139   0.057  -0.547  -1.522   4.828   0.552  -0.377   0.492   1.486  -3.192  -0.504   0.398
 -0.001  -0.001   0.003   0.053   0.069   0.072   2.269  -0.724   0.552   4.788  -0.356  -2.101   0.685  -0.504  -3.159   0.281
 -0.002  -0.001  -0.000   0.034  -0.044   0.029   0.030   0.371  -0.377  -0.356   3.707  -0.007  -0.421   0.398   0.280  -2.062
 -0.003   0.001  -0.002   0.048  -0.033  -0.128  -5.811  -0.328   0.492  -2.101  -0.007   5.146   0.339  -0.448   1.976  -0.009
 -0.002  -0.002   0.001  -0.149  -0.008  -0.043  -0.328  -3.639   1.486   0.685  -0.421   0.339   3.085  -1.497  -0.665   0.483
  0.001  -0.000   0.002   0.047   0.136  -0.051   0.493   1.486  -3.192  -0.504   0.398  -0.448  -1.497   2.700   0.477  -0.434
  0.002   0.002  -0.001  -0.050  -0.062  -0.065  -2.101   0.685  -0.504  -3.159   0.280   1.976  -0.665   0.477   2.650  -0.217
  0.002   0.000   0.001  -0.038   0.042  -0.027  -0.007  -0.421   0.398   0.281  -2.062  -0.009   0.483  -0.434  -0.217   1.529
 -0.023  -0.011  -0.002  -0.018  -0.008  -0.003   0.043  -0.138   0.192  -0.122  -0.143  -0.060   0.061  -0.139   0.162   0.145
  0.012   0.006   0.001   0.004   0.002   0.000   0.007   0.080  -0.066  -0.020   0.014  -0.001  -0.067   0.060   0.001  -0.019
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.000   0.000  -0.011   0.000   0.000   0.002  -0.005   0.003  -0.001  -0.000  -0.001   0.005  -0.002   0.001   0.001
  0.000  -0.003  -0.000   0.000  -0.011  -0.000  -0.002  -0.002   0.004  -0.002   0.001   0.001   0.001  -0.004   0.002  -0.001
  0.000  -0.000  -0.003   0.000  -0.000  -0.011  -0.007  -0.001  -0.002  -0.004  -0.001   0.006   0.001   0.001   0.003   0.001
 -0.011   0.000   0.000   0.014  -0.001  -0.001  -0.017   0.070  -0.027   0.016   0.020   0.006  -0.038   0.016  -0.003  -0.010
  0.000  -0.011  -0.000  -0.001   0.015   0.002   0.017   0.007  -0.062   0.024  -0.016  -0.012  -0.006   0.031  -0.010   0.007
  0.000  -0.000  -0.011  -0.001   0.002   0.015   0.072   0.018   0.021   0.037   0.011  -0.042  -0.008  -0.009  -0.021  -0.004
  0.002  -0.002  -0.007  -0.017   0.017   0.072   5.159   0.195  -0.337   1.273   0.072  -2.832  -0.150   0.250  -0.946  -0.052
 -0.005  -0.002  -0.001   0.070   0.007   0.018   0.195   4.059  -0.847  -0.427   0.167  -0.150  -1.997   0.630   0.321  -0.133
  0.003   0.004  -0.002  -0.027  -0.062   0.021  -0.337  -0.847   3.717   0.379  -0.185   0.250   0.630  -1.751  -0.284   0.137
 -0.001  -0.002  -0.004   0.016   0.024   0.037   1.273  -0.427   0.379   3.560  -0.283  -0.946   0.321  -0.282  -1.642   0.205
 -0.000   0.001  -0.001   0.020  -0.016   0.011   0.072   0.167  -0.185  -0.283   3.113  -0.053  -0.134   0.138   0.206  -1.290
 -0.001   0.001   0.006   0.006  -0.012  -0.042  -2.832  -0.150   0.250  -0.946  -0.053   1.549   0.100  -0.171   0.635   0.037
  0.005   0.001   0.001  -0.038  -0.006  -0.008  -0.150  -1.997   0.630   0.321  -0.134   0.100   0.964  -0.388  -0.215   0.070
 -0.002  -0.004   0.001   0.016   0.031  -0.009   0.250   0.630  -1.751  -0.282   0.138  -0.171  -0.388   0.796   0.192  -0.072
  0.001   0.002   0.003  -0.003  -0.010  -0.021  -0.946   0.321  -0.284  -1.642   0.206   0.635  -0.215   0.192   0.751  -0.144
  0.001  -0.001   0.001  -0.010   0.007  -0.004  -0.052  -0.133   0.137   0.205  -1.290   0.037   0.070  -0.072  -0.144   0.513
  0.002   0.001   0.000   0.002   0.001   0.000  -0.004  -0.049   0.046   0.008  -0.017   0.002   0.039  -0.034  -0.006   0.011
 -0.001  -0.001  -0.000  -0.000  -0.000  -0.000   0.013   0.038  -0.020  -0.038  -0.009  -0.008  -0.026   0.013   0.024   0.007


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.198   6.178   4.939  11.315
  2        0.198   6.177   4.939  11.314
  3        0.199   6.179   4.940  11.318
  4        0.202   6.183   4.943  11.328
  5        0.202   6.185   4.940  11.326
  6        0.210   6.189   4.939  11.337
  7        0.254   6.215   4.946  11.415
  8        0.254   6.215   4.945  11.414
  9        0.254   6.215   4.946  11.416
 10        0.255   6.220   4.949  11.424
 11        0.255   6.217   4.948  11.420
 12        0.284   6.276   4.918  11.478
 13        0.640   0.047   0.000   0.687
 14        0.638   0.047   0.000   0.686
 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        0.632   0.049   0.000   0.681
 19        0.640   0.047   0.000   0.687
 20        0.639   0.047   0.000   0.686
 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        0.616   0.123   0.000   0.739
 26        0.864   1.773   0.000   2.637
 27        0.865   1.695   0.000   2.560
 28        0.873   1.765   0.000   2.637
 29        0.854   1.707   0.000   2.561
 30        0.864   1.772   0.000   2.636
 31        0.865   1.697   0.000   2.561
 32        0.872   1.763   0.000   2.635
 33        0.854   1.701   0.000   2.555
 34        0.863   1.770   0.000   2.633
 35        0.864   1.690   0.000   2.554
 36        0.873   1.767   0.000   2.640
 37        0.852   1.700   0.000   2.552
 38        0.863   1.772   0.000   2.635
 39        0.865   1.693   0.000   2.557
 40        0.873   1.766   0.000   2.638
 41        0.853   1.703   0.000   2.555
 42        0.864   1.774   0.000   2.639
 43        0.865   1.695   0.000   2.560
 44        0.873   1.767   0.000   2.640
 45        0.853   1.706   0.000   2.560
 46        0.863   1.770   0.000   2.633
 47        0.864   1.692   0.000   2.556
 48        0.873   1.762   0.000   2.635
 49        0.853   1.702   0.000   2.556
 50        0.864   1.774   0.000   2.638
 51        0.865   1.696   0.000   2.561
 52        0.873   1.767   0.000   2.640
 53        0.853   1.706   0.000   2.559
 54        0.865   1.769   0.000   2.634
 55        0.865   1.698   0.000   2.564
 56        0.873   1.764   0.000   2.636
 57        0.852   1.708   0.000   2.560
 58        0.861   1.759   0.000   2.620
 59        0.862   1.685   0.000   2.547
 60        0.871   1.759   0.000   2.630
 61        0.854   1.707   0.000   2.561
 62        0.864   1.767   0.000   2.630
 63        0.863   1.693   0.000   2.556
 64        0.872   1.764   0.000   2.635
 65        0.854   1.707   0.000   2.560
 66        0.864   1.772   0.000   2.636
 67        0.865   1.695   0.000   2.560
 68        0.872   1.765   0.000   2.637
 69        0.854   1.708   0.000   2.561
 70        0.866   1.774   0.000   2.640
 71        0.866   1.698   0.000   2.564
 72        0.872   1.767   0.000   2.639
 73        0.854   1.708   0.000   2.561
 74        1.326   2.426   0.000   3.752
 75        1.326   2.423   0.000   3.748
 76        1.325   2.422   0.000   3.747
 77        1.326   2.424   0.000   3.749
 78        1.327   2.424   0.000   3.751
 79        1.326   2.423   0.000   3.749
 80        1.326   2.425   0.000   3.750
 81        1.334   2.401   0.000   3.735
 82        1.326   2.432   0.000   3.758
 83        1.326   2.426   0.000   3.752
 84        1.326   2.426   0.000   3.752
 85        1.333   2.420   0.000   3.753
 86        1.567   3.568   0.000   5.135
 87        1.576   3.574   0.000   5.151
 88        1.568   3.568   0.000   5.136
 89        1.576   3.571   0.000   5.147
 90        1.567   3.567   0.000   5.134
 91        1.576   3.569   0.000   5.145
 92        1.567   3.570   0.000   5.136
 93        1.577   3.570   0.000   5.147
 94        1.567   3.570   0.000   5.137
 95        1.576   3.575   0.000   5.151
 96        1.567   3.568   0.000   5.134
 97        1.576   3.572   0.000   5.148
 98        1.567   3.569   0.000   5.136
 99        1.577   3.572   0.000   5.149
100        1.567   3.568   0.000   5.136
101        1.578   3.574   0.000   5.151
102        1.566   3.550   0.000   5.116
103        1.578   3.574   0.000   5.152
104        1.568   3.565   0.000   5.133
105        1.575   3.573   0.000   5.148
106        1.567   3.568   0.000   5.135
107        1.577   3.569   0.000   5.147
108        1.569   3.566   0.000   5.135
109        1.577   3.572   0.000   5.149
110        1.572   3.503   0.000   5.075
------------------------------------------------
tot      107.720 276.582  59.291 443.593
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.026   4.289   4.338
  2        0.023   0.026   4.290   4.338
  3        0.023   0.026   4.280   4.329
  4       -0.023  -0.026  -4.276  -4.325
  5       -0.023  -0.026  -4.279  -4.328
  6       -0.025  -0.028  -4.271  -4.324
  7       -0.041  -0.051  -4.130  -4.222
  8       -0.042  -0.051  -4.135  -4.228
  9       -0.041  -0.052  -4.127  -4.220
 10        0.041   0.052   4.120   4.213
 11        0.042   0.051   4.120   4.213
 12        0.038   0.029   3.509   3.577
 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        0.007   0.001   0.000   0.008
 26       -0.000  -0.006   0.000  -0.006
 27        0.002   0.012   0.000   0.014
 28        0.000   0.004   0.000   0.004
 29       -0.001   0.001   0.000  -0.001
 30       -0.000  -0.003   0.000  -0.004
 31        0.002   0.012   0.000   0.013
 32       -0.000  -0.003   0.000  -0.003
 33       -0.002  -0.006   0.000  -0.008
 34       -0.000  -0.006   0.000  -0.006
 35        0.002   0.012   0.000   0.014
 36        0.000   0.004   0.000   0.004
 37       -0.001  -0.000   0.000  -0.002
 38       -0.000  -0.006   0.000  -0.007
 39        0.002   0.012   0.000   0.013
 40        0.000   0.004   0.000   0.004
 41       -0.001   0.001   0.000  -0.001
 42       -0.000  -0.006   0.000  -0.007
 43        0.002   0.012   0.000   0.014
 44        0.000   0.004   0.000   0.004
 45       -0.001   0.001   0.000  -0.000
 46       -0.000  -0.004   0.000  -0.005
 47        0.002   0.012   0.000   0.013
 48       -0.000  -0.001   0.000  -0.001
 49       -0.002  -0.005   0.000  -0.006
 50        0.000   0.006   0.000   0.006
 51       -0.002  -0.013   0.000  -0.014
 52       -0.000  -0.004   0.000  -0.004
 53        0.001  -0.001   0.000   0.001
 54        0.000  -0.000   0.000  -0.000
 55       -0.002  -0.014   0.000  -0.015
 56        0.000  -0.002   0.000  -0.002
 57        0.000  -0.000   0.000  -0.000
 58       -0.000   0.003   0.000   0.003
 59       -0.001  -0.014   0.000  -0.015
 60       -0.000  -0.004   0.000  -0.004
 61        0.001  -0.002   0.000  -0.001
 62        0.001   0.007   0.000   0.008
 63       -0.002  -0.016   0.000  -0.019
 64       -0.000  -0.004   0.000  -0.004
 65        0.001  -0.001   0.000   0.000
 66        0.000   0.006   0.000   0.006
 67       -0.001  -0.012   0.000  -0.013
 68       -0.000  -0.004   0.000  -0.004
 69        0.001  -0.001   0.000   0.001
 70       -0.000   0.000   0.000   0.000
 71       -0.001  -0.011   0.000  -0.013
 72        0.000  -0.002   0.000  -0.002
 73        0.000  -0.001   0.000  -0.001
 74        0.002   0.006   0.000   0.009
 75        0.002   0.002   0.000   0.004
 76        0.002   0.006   0.000   0.008
 77        0.002   0.008   0.000   0.010
 78        0.002   0.005   0.000   0.007
 79        0.002   0.001   0.000   0.003
 80       -0.002  -0.005   0.000  -0.008
 81       -0.003  -0.036   0.000  -0.039
 82       -0.002  -0.004   0.000  -0.006
 83       -0.002  -0.006   0.000  -0.008
 84       -0.002  -0.006   0.000  -0.009
 85       -0.004  -0.039   0.000  -0.043
 86        0.001  -0.014   0.000  -0.013
 87        0.005   0.025   0.000   0.030
 88        0.001  -0.016   0.000  -0.015
 89        0.005   0.025   0.000   0.030
 90        0.001  -0.013   0.000  -0.013
 91        0.005   0.025   0.000   0.030
 92        0.001  -0.015   0.000  -0.014
 93        0.005   0.025   0.000   0.030
 94        0.001  -0.015   0.000  -0.014
 95        0.005   0.025   0.000   0.030
 96        0.001  -0.015   0.000  -0.014
 97        0.005   0.026   0.000   0.031
 98       -0.001   0.014   0.000   0.014
 99       -0.005  -0.028   0.000  -0.033
100       -0.001   0.013   0.000   0.013
101       -0.005  -0.027   0.000  -0.032
102       -0.005  -0.024   0.000  -0.029
103       -0.005  -0.026   0.000  -0.031
104        0.001   0.017   0.000   0.017
105       -0.005  -0.032   0.000  -0.037
106       -0.001   0.015   0.000   0.015
107       -0.005  -0.025   0.000  -0.031
108       -0.001   0.018   0.000   0.017
109       -0.005  -0.026   0.000  -0.031
110        0.002   0.046   0.000   0.048
------------------------------------------------
tot       -0.008  -0.131  -0.611  -0.750
 
    FORLOC:  cpu time    0.0795: real time    0.0795
    FORNL :  cpu time   20.7341: real time   20.7373
    STRESS:  cpu time   25.4489: real time   25.4531
    FORCOR:  cpu time    0.4869: real time    0.4870
    OFIELD:  cpu time    0.0012: real time    0.0012

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

         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)  -10.35539

 E6    (eV) :    -6.7686
 E8    (eV) :    -3.5868
 % E8        : 34.64
    FORVDW:  cpu time    0.5232: real time    0.5236

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   542.34379   542.34379   542.34379
  Ewald   53480.26292 -9385.24400-11920.00716   122.28097  1725.08252   221.25747
  Hartree 62556.56152  6045.52605  3819.49572    55.04322  1666.66612   142.12407
  E(xc)   -2698.12071 -2714.00805 -2714.72995     0.24047    -0.03137     0.34549
  Local  ************ -4363.77542   383.23452  -171.14774 -3391.35048  -349.14069
  n-local  -397.16193  -368.12944  -372.71571     1.38872    -0.38189    -0.43127
  augment  1115.15282  1122.29525  1126.52394    -0.88047     0.59875    -1.50007
  Kinetic  8777.39436  9122.32757  9139.84205    -7.21019    -0.58101   -11.74452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.05988    -6.24059    -6.17185    -0.00160    -0.07045    -0.02946
  -------------------------------------------------------------------------------------
  Total      -0.42038    -4.90484    -2.18465    -0.28663    -0.06781     0.88101
  in kB      -0.20806    -2.42757    -1.08126    -0.14186    -0.03356     0.43604
  external pressure =       -1.24 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
 -----------------------------------------------------------------------------------------------
   -.598E+00 0.129E+03 0.735E+02   0.432E+00 -.130E+03 -.741E+02   0.166E+00 0.114E+01 0.559E+00
   -.232E+01 -.158E+03 0.832E+02   0.207E+01 0.159E+03 -.836E+02   0.247E+00 -.123E+01 0.394E+00
   0.792E+01 -.153E+02 -.153E+03   -.773E+01 0.153E+02 0.155E+03   -.197E+00 0.354E-01 -.160E+01
   -.509E+01 -.110E+03 -.545E+02   0.523E+01 0.111E+03 0.554E+02   -.135E+00 -.137E+01 -.940E+00
   -.138E+02 0.194E+03 -.292E+02   0.132E+02 -.195E+03 0.296E+02   0.619E+00 0.154E+01 -.341E+00
   0.600E+01 0.670E+02 0.154E+03   -.589E+01 -.665E+02 -.156E+03   -.119E+00 -.531E+00 0.154E+01
   0.770E+00 -.732E+03 0.425E+03   -.573E+00 0.732E+03 -.425E+03   -.198E+00 0.457E+00 -.270E-01
   0.422E+01 -.428E+02 -.847E+03   -.411E+01 0.426E+02 0.846E+03   -.108E+00 0.195E+00 0.464E+00
   -.208E+01 0.697E+03 0.435E+03   0.222E+01 -.697E+03 -.435E+03   -.135E+00 0.147E+00 -.447E+00
   -.237E+01 0.755E+03 -.402E+03   0.239E+01 -.754E+03 0.402E+03   -.197E-01 -.878E+00 -.100E+00
   -.157E+02 0.149E+01 0.856E+03   0.158E+02 -.179E+01 -.855E+03   -.924E-01 0.294E+00 -.135E+00
   0.905E+02 -.414E+03 -.350E+03   -.884E+02 0.421E+03 0.349E+03   -.217E+01 -.697E+01 0.984E+00
   0.583E+02 -.564E+02 -.359E+01   -.636E+02 0.586E+02 0.249E+01   0.536E+01 -.222E+01 0.110E+01
   0.530E+02 0.348E+02 -.706E+02   -.582E+02 -.351E+02 0.733E+02   0.525E+01 0.303E+00 -.274E+01
   0.577E+02 0.276E+02 0.505E+02   -.630E+02 -.297E+02 -.521E+02   0.529E+01 0.210E+01 0.156E+01
   -.587E+02 0.571E+02 -.195E+01   0.641E+02 -.594E+02 0.893E+00   -.535E+01 0.224E+01 0.106E+01
   -.585E+02 -.310E+02 -.466E+02   0.639E+02 0.312E+02 0.491E+02   -.536E+01 -.215E+00 -.247E+01
   -.452E+02 -.375E+02 0.475E+02   0.507E+02 0.393E+02 -.490E+02   -.549E+01 -.181E+01 0.160E+01
   -.589E+02 0.573E+02 0.273E+01   0.642E+02 -.595E+02 -.164E+01   -.536E+01 0.220E+01 -.109E+01
   -.601E+02 -.333E+02 0.483E+02   0.654E+02 0.336E+02 -.509E+02   -.526E+01 -.282E+00 0.268E+01
   -.583E+02 -.256E+02 -.580E+02   0.637E+02 0.277E+02 0.595E+02   -.532E+01 -.205E+01 -.152E+01
   0.594E+02 -.571E+02 0.484E+01   -.647E+02 0.593E+02 -.377E+01   0.535E+01 -.223E+01 -.107E+01
   0.592E+02 0.316E+02 0.498E+02   -.646E+02 -.318E+02 -.523E+02   0.536E+01 0.214E+00 0.245E+01
   0.594E+02 0.258E+02 -.527E+02   -.647E+02 -.278E+02 0.542E+02   0.534E+01 0.195E+01 -.152E+01
   -.643E+02 -.776E+02 -.370E+01   0.713E+02 0.797E+02 0.695E+01   -.700E+01 -.207E+01 -.328E+01
   0.148E+02 -.101E+02 -.103E+03   -.147E+02 0.978E+01 0.104E+03   -.953E-01 0.321E+00 -.726E+00
   -.251E+02 -.279E+02 -.247E+03   0.276E+02 0.268E+02 0.252E+03   -.250E+01 0.117E+01 -.522E+01
   0.111E+03 -.108E+03 -.143E+02   -.113E+03 0.109E+03 0.141E+02   0.217E+01 -.443E+00 0.174E+00
   -.492E+02 0.852E+02 -.635E+02   0.491E+02 -.839E+02 0.646E+02   0.349E-01 -.128E+01 -.110E+01
   -.101E+02 0.950E+02 0.754E+00   0.102E+02 -.954E+02 -.107E+01   -.130E+00 0.347E+00 0.315E+00
   -.350E+02 0.225E+03 0.672E+02   0.375E+02 -.229E+03 -.704E+02   -.247E+01 0.397E+01 0.323E+01
   0.697E+02 0.789E+02 -.161E+03   -.716E+02 -.791E+02 0.162E+03   0.197E+01 0.220E+00 -.105E+01
   -.692E+02 0.691E+01 0.897E+02   0.693E+02 -.836E+01 -.892E+02   -.840E-01 0.147E+01 -.536E+00
   0.141E+02 -.814E+02 0.494E+02   -.139E+02 0.822E+02 -.494E+02   -.171E+00 -.776E+00 -.497E-02
   -.238E+02 -.202E+03 0.145E+03   0.263E+02 0.207E+03 -.146E+03   -.246E+01 -.517E+01 0.138E+01
   0.110E+03 0.444E+02 0.923E+02   -.112E+03 -.448E+02 -.926E+02   0.208E+01 0.391E+00 0.264E+00
   -.520E+02 -.953E+02 -.552E+02   0.520E+02 0.958E+02 0.536E+02   -.470E-02 -.440E+00 0.167E+01
   -.159E+02 0.568E+01 -.985E+02   0.158E+02 -.532E+01 0.992E+02   0.145E+00 -.349E+00 -.760E+00
   0.232E+02 0.215E+02 -.245E+03   -.257E+02 -.203E+02 0.251E+03   0.248E+01 -.120E+01 -.528E+01
   -.112E+03 0.110E+03 -.892E+01   0.114E+03 -.110E+03 0.879E+01   -.211E+01 0.413E+00 0.129E+00
   0.505E+02 -.901E+02 -.584E+02   -.505E+02 0.888E+02 0.596E+02   -.230E-01 0.129E+01 -.121E+01
   -.157E+02 -.908E+02 0.483E+02   0.156E+02 0.913E+02 -.490E+02   0.140E+00 -.459E+00 0.695E+00
   0.241E+02 -.223E+03 0.105E+03   -.267E+02 0.227E+03 -.108E+03   0.257E+01 -.390E+01 0.369E+01
   -.112E+03 -.646E+02 -.834E+02   0.114E+03 0.647E+02 0.839E+02   -.214E+01 -.107E+00 -.431E+00
   0.488E+02 -.940E+01 0.111E+03   -.488E+02 0.110E+02 -.111E+03   0.300E-01 -.159E+01 -.529E+00
   0.164E+01 0.697E+02 0.575E+02   -.161E+01 -.706E+02 -.577E+02   -.449E-01 0.828E+00 0.239E+00
   0.353E+02 0.186E+03 0.145E+03   -.379E+02 -.191E+03 -.147E+03   0.257E+01 0.513E+01 0.168E+01
   -.741E+02 -.640E+02 0.973E+02   0.769E+02 0.647E+02 -.980E+02   -.282E+01 -.748E+00 0.668E+00
   0.604E+02 0.894E+02 -.471E+02   -.603E+02 -.898E+02 0.454E+02   -.138E+00 0.387E+00 0.174E+01
   -.131E+02 0.117E+02 0.103E+03   0.129E+02 -.113E+02 -.104E+03   0.134E+00 -.343E+00 0.735E+00
   0.246E+02 0.318E+02 0.248E+03   -.271E+02 -.306E+02 -.253E+03   0.248E+01 -.120E+01 0.523E+01
   -.110E+03 0.111E+03 0.132E+02   0.113E+03 -.111E+03 -.130E+02   -.215E+01 0.419E+00 -.133E+00
   0.522E+02 -.844E+02 0.630E+02   -.522E+02 0.831E+02 -.642E+02   0.498E-02 0.130E+01 0.117E+01
   -.419E+02 -.838E+02 -.595E+02   0.418E+02 0.842E+02 0.600E+02   0.897E-01 -.440E+00 -.440E+00
   0.827E+01 -.218E+03 -.104E+03   -.107E+02 0.222E+03 0.108E+03   0.238E+01 -.369E+01 -.367E+01
   -.129E+03 -.703E+02 0.767E+02   0.131E+03 0.704E+02 -.772E+02   -.224E+01 -.916E-01 0.481E+00
   0.151E+01 0.188E+02 -.156E+03   -.134E+01 -.177E+02 0.156E+03   -.181E+00 -.118E+01 0.161E+00
   -.608E+01 0.736E+02 -.889E+02   0.595E+01 -.742E+02 0.892E+02   0.131E+00 0.546E+00 -.313E+00
   0.402E+02 0.196E+03 -.171E+03   -.430E+02 -.201E+03 0.173E+03   0.276E+01 0.461E+01 -.187E+01
   -.106E+03 -.442E+02 -.128E+03   0.108E+03 0.446E+02 0.128E+03   -.212E+01 -.386E+00 -.339E+00
   0.491E+02 0.965E+02 0.279E+02   -.489E+02 -.969E+02 -.262E+02   -.166E+00 0.409E+00 -.174E+01
   0.164E+02 -.607E+01 0.110E+03   -.165E+02 0.583E+01 -.110E+03   0.507E-01 0.238E+00 0.483E+00
   -.180E+02 -.139E+02 0.256E+03   0.205E+02 0.128E+02 -.261E+03   -.245E+01 0.105E+01 0.495E+01
   0.112E+03 -.111E+03 0.204E+02   -.114E+03 0.111E+03 -.202E+02   0.213E+01 -.454E+00 -.202E+00
   -.501E+02 0.912E+02 0.693E+02   0.499E+02 -.899E+02 -.704E+02   0.150E+00 -.134E+01 0.116E+01
   0.139E+02 0.987E+02 -.378E+02   -.138E+02 -.992E+02 0.384E+02   -.859E-01 0.472E+00 -.615E+00
   -.252E+02 0.236E+03 -.937E+02   0.276E+02 -.240E+03 0.973E+02   -.241E+01 0.397E+01 -.358E+01
   0.111E+03 0.694E+02 0.947E+02   -.113E+03 -.696E+02 -.951E+02   0.213E+01 0.118E+00 0.436E+00
   -.520E+02 0.147E+02 -.102E+03   0.520E+02 -.163E+02 0.102E+03   0.210E-01 0.162E+01 0.568E+00
   0.315E+02 -.815E+02 -.679E+02   -.313E+02 0.822E+02 0.681E+02   -.189E+00 -.683E+00 -.180E+00
   -.138E+02 -.193E+03 -.155E+03   0.163E+02 0.198E+03 0.157E+03   -.244E+01 -.500E+01 -.163E+01
   0.121E+03 0.407E+02 -.108E+03   -.123E+03 -.410E+02 0.109E+03   0.212E+01 0.291E+00 -.306E+00
   -.154E+02 -.993E+02 0.408E+02   0.155E+02 0.999E+02 -.390E+02   -.125E+00 -.574E+00 -.179E+01
   0.168E+02 0.418E+03 -.279E+03   -.149E+02 -.423E+03 0.276E+03   -.202E+01 0.537E+01 0.319E+01
   0.820E+01 0.183E+02 0.495E+03   -.655E+01 -.130E+02 -.498E+03   -.168E+01 -.551E+01 0.339E+01
   0.513E+01 -.441E+03 -.235E+03   -.303E+01 0.441E+03 0.241E+03   -.214E+01 0.236E+00 -.647E+01
   -.110E+02 -.435E+03 -.263E+03   0.909E+01 0.440E+03 0.259E+03   0.196E+01 -.543E+01 0.324E+01
   -.164E+02 -.225E+02 0.507E+03   0.145E+02 0.172E+02 -.510E+03   0.194E+01 0.548E+01 0.306E+01
   -.870E+01 0.440E+03 -.237E+03   0.684E+01 -.440E+03 0.243E+03   0.190E+01 -.479E-01 -.643E+01
   -.168E+02 -.426E+03 0.273E+03   0.149E+02 0.431E+03 -.270E+03   0.186E+01 -.552E+01 -.327E+01
   -.470E+02 0.536E+02 -.532E+03   0.449E+02 -.594E+02 0.535E+03   0.213E+01 0.594E+01 -.264E+01
   -.222E+02 0.460E+03 0.228E+03   0.206E+02 -.461E+03 -.234E+03   0.169E+01 0.240E+00 0.620E+01
   0.154E+02 0.443E+03 0.280E+03   -.135E+02 -.448E+03 -.277E+03   -.191E+01 0.551E+01 -.307E+01
   0.144E+02 0.287E+02 -.504E+03   -.125E+02 -.233E+02 0.507E+03   -.189E+01 -.550E+01 -.316E+01
   0.857E+02 -.412E+03 0.261E+03   -.836E+02 0.412E+03 -.268E+03   -.214E+01 0.276E+00 0.659E+01
   -.994E+02 -.321E+03 -.244E+03   0.124E+03 0.339E+03 0.224E+03   -.250E+02 -.188E+02 0.198E+02
   0.137E+03 0.879E+02 -.377E+03   -.180E+03 -.101E+03 0.381E+03   0.425E+02 0.126E+02 -.414E+01
   -.114E+03 0.359E+03 -.183E+03   0.140E+03 -.350E+03 0.209E+03   -.253E+02 -.908E+01 -.262E+02
   0.132E+03 0.270E+03 0.220E+03   -.174E+03 -.267E+03 -.234E+03   0.424E+02 -.224E+01 0.138E+02
   -.921E+02 -.587E+02 0.412E+03   0.117E+03 0.324E+02 -.420E+03   -.245E+02 0.262E+02 0.773E+01
   0.147E+03 -.361E+03 0.118E+03   -.190E+03 0.370E+03 -.109E+03   0.430E+02 -.888E+01 -.876E+01
   0.860E+02 0.314E+03 -.247E+03   -.110E+03 -.333E+03 0.227E+03   0.239E+02 0.195E+02 0.193E+02
   -.141E+03 -.101E+03 -.371E+03   0.184E+03 0.114E+03 0.375E+03   -.429E+02 -.133E+02 -.370E+01
   0.979E+02 -.371E+03 -.149E+03   -.123E+03 0.364E+03 0.175E+03   0.248E+02 0.745E+01 -.263E+02
   -.136E+03 -.274E+03 0.275E+03   0.178E+03 0.271E+03 -.289E+03   -.422E+02 0.291E+01 0.134E+02
   0.108E+03 0.424E+02 0.401E+03   -.133E+03 -.160E+02 -.407E+03   0.245E+02 -.264E+02 0.652E+01
   -.127E+03 0.347E+03 0.100E+03   0.169E+03 -.358E+03 -.911E+02   -.423E+02 0.106E+02 -.912E+01
   0.912E+02 0.341E+03 0.255E+03   -.115E+03 -.361E+03 -.236E+03   0.242E+02 0.202E+02 -.189E+02
   -.135E+03 -.900E+02 0.376E+03   0.177E+03 0.104E+03 -.379E+03   -.425E+02 -.142E+02 0.336E+01
   0.687E+02 -.374E+03 0.169E+03   -.933E+02 0.369E+03 -.196E+03   0.246E+02 0.534E+01 0.273E+02
   -.149E+03 -.264E+03 -.275E+03   0.192E+03 0.259E+03 0.288E+03   -.429E+02 0.437E+01 -.132E+02
   0.112E+03 0.468E+02 -.408E+03   -.136E+03 -.189E+02 0.414E+03   0.237E+02 -.280E+02 -.606E+01
   -.125E+03 0.396E+03 -.114E+03   0.166E+03 -.410E+03 0.103E+03   -.415E+02 0.135E+02 0.105E+02
   -.817E+02 -.277E+03 0.258E+03   0.105E+03 0.298E+03 -.236E+03   -.231E+02 -.203E+02 -.218E+02
   0.138E+03 0.117E+03 0.381E+03   -.180E+03 -.131E+03 -.385E+03   0.416E+02 0.138E+02 0.417E+01
   -.982E+02 0.391E+03 0.172E+03   0.123E+03 -.384E+03 -.199E+03   -.243E+02 -.655E+01 0.267E+02
   0.137E+03 0.289E+03 -.265E+03   -.180E+03 -.285E+03 0.279E+03   0.427E+02 -.429E+01 -.140E+02
   -.958E+02 -.322E+02 -.422E+03   0.122E+03 0.567E+01 0.430E+03   -.257E+02 0.265E+02 -.825E+01
   0.139E+03 -.374E+03 -.967E+02   -.181E+03 0.385E+03 0.855E+02   0.420E+02 -.105E+02 0.113E+02
   -.218E+02 -.531E+03 0.170E+03   -.667E+01 0.543E+03 -.188E+03   0.285E+02 -.124E+02 0.179E+02
 -----------------------------------------------------------------------------------------------
   -.157E+02 0.208E+02 -.167E+02   -.291E-12 -.341E-12 0.881E-12   0.157E+02 -.208E+02 0.167E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23483     -0.23657      9.01208        -0.001281      0.001875      0.000344
      6.20932      0.21143      9.04652        -0.000336     -0.003130     -0.003180
     -3.71929      0.04010      9.33547        -0.002807     -0.000838     -0.000334
      3.69275      8.05792      4.64878         0.001450     -0.001654     -0.004754
     -1.26199      7.75380      4.63523         0.003734      0.003870      0.004503
      8.65128      7.90810      4.35883         0.001563      0.000684      0.003022
     -1.24221      1.42110      8.28652        -0.001233     -0.001788      0.002349
      3.71052      0.02250     10.82076         0.001740      0.000086     -0.002962
      8.69127     -1.36521      8.31073        -0.003568     -0.004420      0.004104
      6.16907      6.47935      5.38821         0.001938      0.003585     -0.000897
      1.20939      7.92223      2.91489        -0.002509     -0.002121     -0.001374
     -3.71888      9.62643      5.46903        -0.002536      0.002073      0.000979
     -2.27989      0.90790     13.28261        -0.000766      0.000136      0.001485
      2.79716     -4.21485      8.11878        -0.006976      0.002151     -0.006771
      7.69665      3.24380      6.28125        -0.001965      0.001792      0.006093
     -5.20000     -0.88838     13.31823         0.001001      0.003463     -0.001951
      4.71369      4.03485      7.82718         0.002662     -0.000836     -0.001684
     -0.27201     -3.20226      6.16810         0.002826     -0.003869      0.006097
      7.19838      6.99902      0.39962        -0.000022     -0.000269      0.000375
      2.24101     11.93952      5.89046        -0.000206     -0.003827      0.003787
     -2.73048      4.93601      7.58279        -0.000907     -0.002090     -0.001633
     10.13309      8.89210      0.42112         0.001318      0.001482     -0.002048
      0.19776      3.80495      5.81784         0.000466      0.002575      0.002766
      5.12840     11.08778      7.48091        -0.003159      0.003146     -0.000716
     -2.42321     11.61423      5.79421         0.012242     -0.006946     -0.026224
     -0.50176      0.10122     12.39445        -0.000883     -0.000276      0.001327
     -1.10865      0.30038     11.05262         0.000087      0.000939     -0.000103
     -1.29173      0.49393     13.48373         0.000333     -0.000842     -0.001447
      0.79284     -0.42714     12.60503         0.000269      0.001001      0.000820
      4.52035     -2.98541      7.76028        -0.002154     -0.001319     -0.001522
      3.89286     -1.89609      8.55699        -0.006281      0.001182     -0.000780
      3.75984     -4.15586      7.61050        -0.004622     -0.000709     -0.001792
      5.78395     -2.86966      7.13973        -0.001863     -0.003985      0.001187
      9.45036      2.87055      7.45486         0.000561      0.000099      0.004681
      8.83490      1.58985      7.90963         0.000653     -0.000101      0.000677
      8.67238      3.63086      6.57559        -0.003475      0.001465      0.001703
     -4.14424      3.32973      7.82491        -0.002678     -0.000961     -0.000471
      7.91880     -0.06020     12.42018         0.000394      0.000835     -0.000912
      8.54246     -0.24768     11.08172         0.002299      0.002062     -0.001021
     -6.18762     -0.46954     13.51242         0.000965      0.001635     -0.002043
      6.62209      0.46580     12.63029         0.001053      0.001199     -0.002431
      2.94967      2.84325      7.56754         0.000083     -0.000707     -0.000627
      3.56911      1.79068      8.41365         0.002134     -0.000066     -0.000992
      3.72575      3.99138      7.36864         0.003386      0.000703     -0.001977
      1.65515      2.75031      7.00603         0.001440      0.001004      0.000928
     -2.02390     -2.78497      7.35960         0.001979     -0.000802      0.004074
     -1.39090     -1.53382      7.85856        -0.006069      0.000021      0.000880
     -1.26484     -3.54787      6.45935         0.001137     -0.001086      0.004814
     11.56385     -3.20799      7.74621        -0.001065     -0.000156      0.001002
      5.41989      7.80349      1.28768         0.002311      0.000036      0.000345
      6.03368      7.60599      2.62627        -0.009128     -0.002079     -0.001613
      6.20899      7.41075      0.19989        -0.002908      0.001558      0.001886
      4.12404      8.32991      1.07888        -0.001948      0.000726      0.001626
      0.49478     10.73577      6.20098        -0.000491     -0.003177      0.005416
      1.08839      9.70244      5.30889         0.000642     -0.002445      0.002858
      1.27261     11.88417      6.38826        -0.001010     -0.002549      0.005088
     -0.77179     10.61511      6.82233        -0.002499     -0.002091      0.002341
     -4.49074      5.32008      6.41203        -0.002597     -0.000717     -0.001573
     -3.84498      6.57167      5.88512         0.004553     -0.000028     -0.003982
     -3.71145      4.55559      7.29719         0.003390     -0.001775      0.000205
      9.12360      4.83337      6.01822        -0.000077      0.001243      0.001620
     -2.98362      8.06921      1.31901         0.002097     -0.002206     -0.001899
     -3.59581      8.25532      2.66985        -0.023536     -0.006477     -0.001252
     11.12159      8.47571      0.22580        -0.002962      0.001855     -0.001172
     -1.69349      7.53160      1.10418        -0.000383      0.000458     -0.002024
      1.96198      4.99802      6.07864         0.002393      0.001984      0.001326
      1.34423      6.06763      5.24961        -0.003840      0.002135      0.002440
      1.18674      3.84792      6.27476         0.000535     -0.000008      0.002565
      3.25722      5.08853      6.63941         0.002322      0.000999      0.000024
      6.87868     10.68066      6.30913        -0.000050      0.000696      0.000787
      6.26271      9.41739      5.82511         0.004251     -0.000603     -0.000858
      6.11588     11.45010      7.19432        -0.002548      0.001368      0.001513
      8.16656     11.10687      5.91588        -0.000183      0.000025      0.002539
      1.75893     -1.18503     11.32999         0.000436      0.001767     -0.000301
      6.69796     -1.35222      7.05966        -0.000908     -0.002075      0.000936
     -3.15828      2.53991      9.07115        -0.000287      0.000963      0.000615
      5.66317      1.22192     11.34389         0.000613      0.000927     -0.001173
      0.71077      1.25256      6.99271        -0.000041      0.001464      0.000615
     10.63445     -2.44914      9.05385         0.000897      0.001131      0.000744
      3.16926      9.08881      2.36522        -0.001542      0.000813     -0.000423
     -1.77461      9.15299      6.74377        -0.002921     -0.002335      0.001456
      8.18765      5.50211      4.67510        -0.000500      0.001949      0.002161
     -0.74460      6.74229      2.37580        -0.000225     -0.000083     -0.000393
      4.20550      6.58314      6.66801        -0.000157      0.001937      0.001285
      9.06376     10.31498      4.60835         0.001796      0.002233      0.000615
     -0.37366      0.81370     10.10688        -0.001425      0.002668      0.002824
     -2.32597      0.02047     10.90796         0.001335     -0.002397     -0.002128
      4.61555     -1.29532      9.45700        -0.001736     -0.000742     -0.001465
      2.67998     -1.64134      8.34608         0.002331      0.002077     -0.000720
      9.56615      0.50880      7.90343         0.000991      0.000367     -0.001574
      7.61589      1.59116      8.21844        -0.001091     -0.001984      0.004072
      7.81936     -0.77922     10.13307         0.002230      0.001101      0.000712
     -5.12799      0.05053     10.93593        -0.002689      0.004222     -0.000529
      2.84322      1.24229      9.34630         0.002915      0.001169     -0.000480
      4.78548      1.52506      8.23537         0.000487     -0.000033     -0.002521
     -2.11032     -0.44546      7.88358         0.001135     -0.000445     -0.001766
     -0.17804     -1.57137      8.18745         0.004514      0.002379      0.007584
      5.31058      7.05131      3.55999        -0.000755      0.000011     -0.001089
      7.23896      7.92250      2.77958         0.007843     -0.001041      0.002674
      0.35165      9.20595      4.35652         0.001134      0.000661      0.002864
      2.29534      9.40722      5.48223        -0.000796     -0.005197      0.003981
     -4.50462      7.70080      5.86468         0.000771     -0.004304     -0.003335
     -2.65009      6.45697      5.51583        -0.002689     -0.003509     -0.000862
     -2.87411      8.78478      3.60913         0.007823      0.001098      0.002060
     10.07522      7.93612      2.80850         0.018466      0.007707     -0.005228
      2.06977      6.60904      4.30950        -0.000174     -0.000487      0.001265
      0.14003      6.36194      5.45133         0.004393      0.000473     -0.000597
      6.98482      8.33623      5.85694        -0.003170      0.004744     -0.000162
      5.06374      9.44877      5.44844        -0.003871      0.005433     -0.003346
     -3.28154     11.38783      5.38415         0.006184     -0.007856     -0.013928
 -----------------------------------------------------------------------------------
    total drift:                                0.006926      0.006373      0.011123


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -828.27855299 eV

  energy  without entropy=     -828.27855299  energy(sigma->0) =     -828.27855299
 


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


    POTLOK:  cpu time    0.5561: real time    0.5579


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


 stress matrix after NEB project (eV)
     -0.42038     -0.28663      0.88101
     -0.28663     -4.90484     -0.06781
      0.88101     -0.06781     -2.18465
  FORCES: max atom, RMS     0.029762    0.006085
  FORCE total and by dimension    0.063820    0.026224
  Stress total and by dimension    5.543716    4.904843
 writing wavefunctions
     LOOP+:  cpu time  146.8367: real time  146.9673
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.198   6.178   4.939  11.315
  2        0.198   6.177   4.939  11.314
  3        0.199   6.179   4.940  11.318
  4        0.202   6.183   4.943  11.328
  5        0.202   6.185   4.940  11.326
  6        0.210   6.189   4.939  11.337
  7        0.254   6.215   4.946  11.415
  8        0.254   6.215   4.945  11.414
  9        0.254   6.215   4.946  11.416
 10        0.255   6.220   4.949  11.424
 11        0.255   6.217   4.948  11.420
 12        0.284   6.276   4.918  11.478
 13        0.640   0.047   0.000   0.687
 14        0.638   0.047   0.000   0.686
 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        0.632   0.049   0.000   0.681
 19        0.640   0.047   0.000   0.687
 20        0.639   0.047   0.000   0.686
 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        0.616   0.123   0.000   0.739
 26        0.864   1.773   0.000   2.637
 27        0.865   1.695   0.000   2.560
 28        0.873   1.765   0.000   2.637
 29        0.854   1.707   0.000   2.561
 30        0.864   1.772   0.000   2.636
 31        0.865   1.697   0.000   2.561
 32        0.872   1.763   0.000   2.635
 33        0.854   1.701   0.000   2.555
 34        0.863   1.770   0.000   2.633
 35        0.864   1.690   0.000   2.554
 36        0.873   1.767   0.000   2.640
 37        0.852   1.700   0.000   2.552
 38        0.863   1.772   0.000   2.635
 39        0.865   1.693   0.000   2.557
 40        0.873   1.766   0.000   2.638
 41        0.853   1.703   0.000   2.555
 42        0.864   1.774   0.000   2.639
 43        0.865   1.695   0.000   2.560
 44        0.873   1.767   0.000   2.640
 45        0.853   1.706   0.000   2.560
 46        0.863   1.770   0.000   2.633
 47        0.864   1.692   0.000   2.556
 48        0.873   1.762   0.000   2.635
 49        0.853   1.702   0.000   2.556
 50        0.864   1.774   0.000   2.638
 51        0.865   1.696   0.000   2.561
 52        0.873   1.767   0.000   2.640
 53        0.853   1.706   0.000   2.559
 54        0.865   1.769   0.000   2.634
 55        0.865   1.698   0.000   2.564
 56        0.873   1.764   0.000   2.636
 57        0.852   1.708   0.000   2.560
 58        0.861   1.759   0.000   2.620
 59        0.862   1.685   0.000   2.547
 60        0.871   1.759   0.000   2.630
 61        0.854   1.707   0.000   2.561
 62        0.864   1.767   0.000   2.630
 63        0.863   1.693   0.000   2.556
 64        0.872   1.764   0.000   2.635
 65        0.854   1.707   0.000   2.560
 66        0.864   1.772   0.000   2.636
 67        0.865   1.695   0.000   2.560
 68        0.872   1.765   0.000   2.637
 69        0.854   1.708   0.000   2.561
 70        0.866   1.774   0.000   2.640
 71        0.866   1.698   0.000   2.564
 72        0.872   1.767   0.000   2.639
 73        0.854   1.708   0.000   2.561
 74        1.326   2.426   0.000   3.752
 75        1.326   2.423   0.000   3.748
 76        1.325   2.422   0.000   3.747
 77        1.326   2.424   0.000   3.749
 78        1.327   2.424   0.000   3.751
 79        1.326   2.423   0.000   3.749
 80        1.326   2.425   0.000   3.750
 81        1.334   2.401   0.000   3.735
 82        1.326   2.432   0.000   3.758
 83        1.326   2.426   0.000   3.752
 84        1.326   2.426   0.000   3.752
 85        1.333   2.420   0.000   3.753
 86        1.567   3.568   0.000   5.135
 87        1.576   3.574   0.000   5.151
 88        1.568   3.568   0.000   5.136
 89        1.576   3.571   0.000   5.147
 90        1.567   3.567   0.000   5.134
 91        1.576   3.569   0.000   5.145
 92        1.567   3.570   0.000   5.136
 93        1.577   3.570   0.000   5.147
 94        1.567   3.570   0.000   5.137
 95        1.576   3.575   0.000   5.151
 96        1.567   3.568   0.000   5.134
 97        1.576   3.572   0.000   5.148
 98        1.567   3.569   0.000   5.136
 99        1.577   3.572   0.000   5.149
100        1.567   3.568   0.000   5.136
101        1.578   3.574   0.000   5.151
102        1.566   3.550   0.000   5.116
103        1.578   3.574   0.000   5.152
104        1.568   3.565   0.000   5.133
105        1.575   3.573   0.000   5.148
106        1.567   3.568   0.000   5.135
107        1.577   3.569   0.000   5.147
108        1.569   3.566   0.000   5.135
109        1.577   3.572   0.000   5.149
110        1.572   3.503   0.000   5.075
------------------------------------------------
tot      107.720 276.582  59.291 443.593
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.026   4.289   4.338
  2        0.023   0.026   4.290   4.338
  3        0.023   0.026   4.280   4.329
  4       -0.023  -0.026  -4.276  -4.325
  5       -0.023  -0.026  -4.279  -4.328
  6       -0.025  -0.028  -4.271  -4.324
  7       -0.041  -0.051  -4.130  -4.222
  8       -0.042  -0.051  -4.135  -4.228
  9       -0.041  -0.052  -4.127  -4.220
 10        0.041   0.052   4.120   4.213
 11        0.042   0.051   4.120   4.213
 12        0.038   0.029   3.509   3.577
 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        0.007   0.001   0.000   0.008
 26       -0.000  -0.006   0.000  -0.006
 27        0.002   0.012   0.000   0.014
 28        0.000   0.004   0.000   0.004
 29       -0.001   0.001   0.000  -0.001
 30       -0.000  -0.003   0.000  -0.004
 31        0.002   0.012   0.000   0.013
 32       -0.000  -0.003   0.000  -0.003
 33       -0.002  -0.006   0.000  -0.008
 34       -0.000  -0.006   0.000  -0.006
 35        0.002   0.012   0.000   0.014
 36        0.000   0.004   0.000   0.004
 37       -0.001  -0.000   0.000  -0.002
 38       -0.000  -0.006   0.000  -0.007
 39        0.002   0.012   0.000   0.013
 40        0.000   0.004   0.000   0.004
 41       -0.001   0.001   0.000  -0.001
 42       -0.000  -0.006   0.000  -0.007
 43        0.002   0.012   0.000   0.014
 44        0.000   0.004   0.000   0.004
 45       -0.001   0.001   0.000  -0.000
 46       -0.000  -0.004   0.000  -0.005
 47        0.002   0.012   0.000   0.013
 48       -0.000  -0.001   0.000  -0.001
 49       -0.002  -0.005   0.000  -0.006
 50        0.000   0.006   0.000   0.006
 51       -0.002  -0.013   0.000  -0.014
 52       -0.000  -0.004   0.000  -0.004
 53        0.001  -0.001   0.000   0.001
 54        0.000  -0.000   0.000  -0.000
 55       -0.002  -0.014   0.000  -0.015
 56        0.000  -0.002   0.000  -0.002
 57        0.000  -0.000   0.000  -0.000
 58       -0.000   0.003   0.000   0.003
 59       -0.001  -0.014   0.000  -0.015
 60       -0.000  -0.004   0.000  -0.004
 61        0.001  -0.002   0.000  -0.001
 62        0.001   0.007   0.000   0.008
 63       -0.002  -0.016   0.000  -0.019
 64       -0.000  -0.004   0.000  -0.004
 65        0.001  -0.001   0.000   0.000
 66        0.000   0.006   0.000   0.006
 67       -0.001  -0.012   0.000  -0.013
 68       -0.000  -0.004   0.000  -0.004
 69        0.001  -0.001   0.000   0.001
 70       -0.000   0.000   0.000   0.000
 71       -0.001  -0.011   0.000  -0.013
 72        0.000  -0.002   0.000  -0.002
 73        0.000  -0.001   0.000  -0.001
 74        0.002   0.006   0.000   0.009
 75        0.002   0.002   0.000   0.004
 76        0.002   0.006   0.000   0.008
 77        0.002   0.008   0.000   0.010
 78        0.002   0.005   0.000   0.007
 79        0.002   0.001   0.000   0.003
 80       -0.002  -0.005   0.000  -0.008
 81       -0.003  -0.036   0.000  -0.039
 82       -0.002  -0.004   0.000  -0.006
 83       -0.002  -0.006   0.000  -0.008
 84       -0.002  -0.006   0.000  -0.009
 85       -0.004  -0.039   0.000  -0.043
 86        0.001  -0.014   0.000  -0.013
 87        0.005   0.025   0.000   0.030
 88        0.001  -0.016   0.000  -0.015
 89        0.005   0.025   0.000   0.030
 90        0.001  -0.013   0.000  -0.013
 91        0.005   0.025   0.000   0.030
 92        0.001  -0.015   0.000  -0.014
 93        0.005   0.025   0.000   0.030
 94        0.001  -0.015   0.000  -0.014
 95        0.005   0.025   0.000   0.030
 96        0.001  -0.015   0.000  -0.014
 97        0.005   0.026   0.000   0.031
 98       -0.001   0.014   0.000   0.014
 99       -0.005  -0.028   0.000  -0.033
100       -0.001   0.013   0.000   0.013
101       -0.005  -0.027   0.000  -0.032
102       -0.005  -0.024   0.000  -0.029
103       -0.005  -0.026   0.000  -0.031
104        0.001   0.017   0.000   0.017
105       -0.005  -0.032   0.000  -0.037
106       -0.001   0.015   0.000   0.015
107       -0.005  -0.025   0.000  -0.031
108       -0.001   0.018   0.000   0.017
109       -0.005  -0.026   0.000  -0.031
110        0.002   0.046   0.000   0.048
------------------------------------------------
tot       -0.008  -0.131  -0.611  -0.750
 

 total amount of memory used by VASP on root node   236604. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40507. 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):      239.506
                            User time (sec):      237.092
                          System time (sec):        2.414
                         Elapsed time (sec):      241.426
  
                   Maximum memory used (kb):      442892.
                   Average memory used (kb):           0.
  
                          Minor page faults:        96613
                          Major page faults:            8
                 Voluntary context switches:         9529
