 vasp.5.4.1 05Feb16 (build Feb 21 2018 19:02:46) complex                        
  
 executed on             LinuxIFC date 2018.06.26  00:07:55
 running on  108 total cores
 distrk:  each k-point on  108 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  18 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 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 Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     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=           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
  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  =           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 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 Zn 06Sep2000                  :
 energy of atom  2       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (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 Zn  H  C  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 Zn  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.111  0.289  0.289- 112 1.62  86 1.92  94 2.02  97 2.02  88 2.02
   2  0.888  0.704  0.704- 106 2.03 100 2.03 109 2.03  87 2.05
   3  0.293  0.120  0.293-  89 1.95  92 1.96  98 1.97  86 2.02
   4  0.293  0.293  0.120-  96 1.95  93 1.96  90 1.97  86 2.02
   5  0.291  0.293  0.293-  95 1.95  99 1.97  91 1.97  86 2.01
   6  0.708  0.881  0.706- 110 1.98  87 1.98 104 1.98 101 1.99
   7  0.706  0.707  0.707-  87 1.98 105 1.98 102 1.98 108 1.98
   8  0.707  0.706  0.881- 111 1.98  87 1.98 103 1.98 107 1.99
   9  0.936  0.168  0.477-  37 1.09
  10  0.165  0.932  0.461-  38 1.09
  11  0.451  0.453  0.933-  39 1.09
  12  0.453  0.451  0.165-  40 1.09
  13  0.455  0.933  0.164-  41 1.09
  14  0.455  0.164  0.932-  42 1.09
  15  0.926  0.451  0.450-  43 1.09
  16  0.161  0.449  0.449-  44 1.09
  17  0.165  0.461  0.932-  45 1.09
  18  0.936  0.477  0.168-  46 1.09
  19  0.451  0.933  0.453-  47 1.09
  20  0.453  0.165  0.450-  48 1.09
  21  0.065  0.841  0.550-  49 1.09
  22  0.836  0.077  0.563-  50 1.09
  23  0.546  0.549  0.838-  51 1.09
  24  0.548  0.547  0.069-  52 1.09
  25  0.548  0.069  0.547-  53 1.09
  26  0.546  0.838  0.549-  54 1.09
  27  0.065  0.550  0.841-  55 1.09
  28  0.836  0.563  0.077-  56 1.09
  29  0.830  0.546  0.546-  57 1.09
  30  0.065  0.545  0.545-  58 1.09
  31  0.549  0.068  0.837-  59 1.09
  32  0.548  0.837  0.068-  60 1.09
  33  0.142  0.167  0.180-  85 1.10
  34  0.133  0.083  0.167-  85 1.10
  35  0.240  0.076  0.150-  85 1.10
  36  0.185  0.160  0.072-  85 1.10
  37  0.964  0.096  0.494-   9 1.09  50 1.40  62 1.40
  38  0.093  0.963  0.485-  10 1.09  49 1.39  62 1.41
  39  0.472  0.474  0.963-  11 1.09  51 1.39  64 1.40
  40  0.473  0.472  0.093-  12 1.09  52 1.39  64 1.40
  41  0.476  0.962  0.092-  13 1.09  60 1.39  66 1.40
  42  0.476  0.092  0.962-  14 1.09  59 1.39  66 1.40
  43  0.956  0.471  0.471-  15 1.09  57 1.39  68 1.40
  44  0.088  0.471  0.471-  16 1.09  58 1.39  68 1.41
  45  0.093  0.485  0.963-  17 1.09  55 1.39  70 1.41
  46  0.964  0.494  0.096-  18 1.09  56 1.40  70 1.40
  47  0.472  0.963  0.474-  19 1.09  54 1.39  72 1.40
  48  0.474  0.093  0.472-  20 1.09  53 1.39  72 1.40
  49  0.038  0.913  0.534-  21 1.09  38 1.39  74 1.40
  50  0.908  0.046  0.541-  22 1.09  37 1.40  74 1.41
  51  0.525  0.527  0.909-  23 1.09  39 1.39  76 1.40
  52  0.527  0.526  0.040-  24 1.09  40 1.39  76 1.40
  53  0.527  0.040  0.526-  25 1.09  48 1.39  78 1.40
  54  0.525  0.909  0.527-  26 1.09  47 1.39  78 1.40
  55  0.038  0.534  0.913-  27 1.09  45 1.39  80 1.40
  56  0.908  0.541  0.046-  28 1.09  46 1.40  80 1.41
  57  0.903  0.525  0.525-  29 1.09  43 1.39  82 1.41
  58  0.035  0.524  0.524-  30 1.09  44 1.39  82 1.40
  59  0.528  0.039  0.908-  31 1.09  42 1.39  84 1.40
  60  0.528  0.908  0.039-  32 1.09  41 1.39  84 1.40
  61  0.119  0.108  0.408-  89 1.28  88 1.28  62 1.50
  62  0.057  0.056  0.464-  37 1.40  38 1.41  61 1.50
  63  0.389  0.388  0.112-  90 1.28  91 1.28  64 1.50
  64  0.446  0.446  0.055-  40 1.40  39 1.40  63 1.50
  65  0.393  0.112  0.111-  93 1.28  92 1.28  66 1.50
  66  0.449  0.054  0.054-  42 1.40  41 1.40  65 1.50
  67  0.109  0.386  0.386-  94 1.28  95 1.28  68 1.50
  68  0.049  0.444  0.444-  43 1.40  44 1.41  67 1.50
  69  0.119  0.408  0.108-  96 1.28  97 1.28  70 1.50
  70  0.057  0.464  0.056-  46 1.40  45 1.41  69 1.50
  71  0.389  0.112  0.388-  98 1.28  99 1.28  72 1.50
  72  0.446  0.055  0.446-  48 1.40  47 1.40  71 1.50
  73  0.886  0.897  0.614- 101 1.28 100 1.28  74 1.50
  74  0.944  0.953  0.562-  49 1.40  50 1.41  73 1.50
  75  0.611  0.611  0.890- 102 1.28 103 1.28  76 1.50
  76  0.553  0.554  0.947-  52 1.40  51 1.40  75 1.50
  77  0.611  0.890  0.611- 105 1.28 104 1.28  78 1.50
  78  0.553  0.947  0.554-  53 1.40  54 1.40  77 1.50
  79  0.886  0.614  0.897- 107 1.28 106 1.28  80 1.50
  80  0.944  0.562  0.953-  55 1.40  56 1.41  79 1.50
  81  0.885  0.609  0.609- 108 1.28 109 1.28  82 1.50
  82  0.942  0.552  0.552-  58 1.40  57 1.41  81 1.50
  83  0.610  0.889  0.889- 111 1.28 110 1.28  84 1.50
  84  0.554  0.947  0.947-  60 1.40  59 1.40  83 1.50
  85  0.175  0.122  0.142-  35 1.10  36 1.10  34 1.10  33 1.10
  86  0.238  0.253  0.253-   1 1.92   5 2.01   4 2.02   3 2.02
  87  0.752  0.750  0.750-   7 1.98   8 1.98   6 1.98   2 2.05
  88  0.091  0.189  0.404-  61 1.28   1 2.02
  89  0.198  0.068  0.365-  61 1.28   3 1.95
  90  0.367  0.365  0.073-  63 1.28   4 1.97
  91  0.367  0.365  0.196-  63 1.28   5 1.97
  92  0.371  0.073  0.195-  65 1.28   3 1.96
  93  0.371  0.195  0.072-  65 1.28   4 1.96
  94  0.073  0.362  0.362-  67 1.28   1 2.02
  95  0.193  0.366  0.366-  67 1.28   5 1.95
  96  0.198  0.365  0.068-  69 1.28   4 1.95
  97  0.091  0.404  0.188-  69 1.28   1 2.02
  98  0.367  0.073  0.365-  71 1.28   3 1.97
  99  0.367  0.196  0.364-  71 1.28   5 1.97
 100  0.924  0.814  0.633-  73 1.28   2 2.03
 101  0.801  0.937  0.635-  73 1.28   6 1.99
 102  0.632  0.634  0.806-  75 1.28   7 1.98
 103  0.634  0.632  0.929-  75 1.28   8 1.98
 104  0.634  0.929  0.632-  77 1.28   6 1.98
 105  0.632  0.806  0.634-  77 1.28   7 1.98
 106  0.924  0.633  0.814-  79 1.28   2 2.03
 107  0.801  0.635  0.937-  79 1.28   8 1.99
 108  0.800  0.632  0.632-  81 1.28   7 1.98
 109  0.925  0.631  0.631-  81 1.28   2 2.03
 110  0.632  0.928  0.806-  83 1.28   6 1.98
 111  0.632  0.806  0.928-  83 1.28   8 1.98
 112  0.072  0.255  0.255-   1 1.62
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     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
  0.013572  0.007695  0.005460      2.000000
 -0.013572  0.023509  0.016680      2.000000
  0.013572 -0.023509  0.016379      2.000000
 -0.013572 -0.007695  0.027599      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    306
   number of dos      NEDOS =    301   number of ions     NIONS =    112
   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=  18848
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               2   6  28  49  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.64, 12.55, 12.55 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.27, 25.10, 25.10 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   137 NGY =  138 NGZ =  138
 SYSTEM =  unknown system                          
 POSCAR =  Mn Zn  H  C  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.  34.25 34.48 34.48*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=  -0.775E-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 65.39  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  13.00 12.00  1.00  4.00  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 =     484.0000    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 =  0.82E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      39.86       268.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.780625  1.475168  8.291062  0.609376
  Thomas-Fermi vector in A             =   1.883975
 
 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           64
 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 :     4464.18
      direct lattice vectors                 reciprocal lattice vectors
    18.420200000  0.000000000  0.000000000     0.054288227 -0.031627207 -0.022439903
     9.335173132 16.023861883  0.000000000     0.000000000  0.062406928 -0.021839476
     9.335173132  5.292852985 15.124478732     0.000000000  0.000000000  0.066117981

  length of vectors
    18.420200000 18.544800000 18.544800000     0.066716123  0.066117981  0.066117981


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4464.18
      direct lattice vectors                 reciprocal lattice vectors
    18.420200000  0.000000000  0.000000000     0.054288227 -0.031627207 -0.022439903
     9.335173132 16.023861883  0.000000000     0.000000000  0.062406928 -0.021839476
     9.335173132  5.292852985 15.124478732     0.000000000  0.000000000  0.066117981

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01357206  0.00769493  0.00545965       0.250
  -0.01357206  0.02350853  0.01667960       0.250
   0.01357206 -0.02350853  0.01637939       0.250
  -0.01357206 -0.00769493  0.02759934       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) 
   0.11103380  0.28927942  0.28897393
   0.88837741  0.70382396  0.70384574
   0.29284997  0.11994297  0.29324647
   0.29277413  0.29330746  0.11991488
   0.29080596  0.29317021  0.29319556
   0.70750432  0.88074412  0.70629542
   0.70616922  0.70715343  0.70717082
   0.70745876  0.70631296  0.88076292
   0.93641280  0.16796209  0.47699958
   0.16535434  0.93205871  0.46117094
   0.45080144  0.45263442  0.93325068
   0.45276095  0.45059169  0.16506618
   0.45493453  0.93252881  0.16413590
   0.45486467  0.16423580  0.93237395
   0.92588363  0.45061387  0.45046511
   0.16061614  0.44896624  0.44921085
   0.16528606  0.46129532  0.93206584
   0.93637017  0.47706655  0.16799852
   0.45081549  0.93324983  0.45264502
   0.45290167  0.16505584  0.45048825
   0.06535786  0.84108755  0.54964671
   0.83606256  0.07706633  0.56298932
   0.54602958  0.54898623  0.83755217
   0.54821749  0.54677059  0.06917131
   0.54835164  0.06915104  0.54667934
   0.54603442  0.83754225  0.54900801
   0.06527018  0.54966981  0.84111858
   0.83599992  0.56295144  0.07712927
   0.83017111  0.54647035  0.54631304
   0.06514181  0.54461677  0.54484721
   0.54853297  0.06830780  0.83658949
   0.54848859  0.83669972  0.06827872
   0.14243356  0.16667938  0.17962007
   0.13306430  0.08287794  0.16675418
   0.24008460  0.07645067  0.15030931
   0.18454089  0.16008608  0.07180677
   0.96416411  0.09630685  0.49355089
   0.09320640  0.96319317  0.48471885
   0.47235204  0.47353933  0.96256805
   0.47344943  0.47234030  0.09329644
   0.47576636  0.96172119  0.09236087
   0.47575090  0.09246286  0.96157364
   0.95592978  0.47144190  0.47138286
   0.08818003  0.47059126  0.47074812
   0.09313681  0.48482028  0.96320014
   0.96411237  0.49361801  0.09634183
   0.47238973  0.96256236  0.47353169
   0.47356245  0.09328678  0.47226619
   0.03759008  0.91265176  0.53351459
   0.90831224  0.04563911  0.54139519
   0.52533242  0.52712404  0.90932192
   0.52653050  0.52586977  0.03997758
   0.52663817  0.03996110  0.52580126
   0.52536572  0.90931136  0.52712032
   0.03751179  0.53356003  0.91267939
   0.90824897  0.54140726  0.04569083
   0.90264655  0.52481418  0.52474536
   0.03501655  0.52383305  0.52398236
   0.52772403  0.03917177  0.90836585
   0.52770694  0.90847179  0.03910812
   0.11884298  0.10826884  0.40776215
   0.05715255  0.05551329  0.46436443
   0.38898832  0.38761244  0.11223660
   0.44592816  0.44556047  0.05508950
   0.39304722  0.11153810  0.11132351
   0.44938143  0.05417746  0.05403095
   0.10861980  0.38629842  0.38632803
   0.04927370  0.44379119  0.44384406
   0.11884528  0.40792986  0.10819084
   0.05709737  0.46448202  0.05551530
   0.38904601  0.11222962  0.38759022
   0.44600254  0.05508390  0.44552213
   0.88566450  0.89741045  0.61385587
   0.94448185  0.95329099  0.56207623
   0.61065586  0.61123220  0.88987728
   0.55303996  0.55373593  0.94749315
   0.61070561  0.88985991  0.61121247
   0.55310551  0.94747744  0.55370371
   0.88559317  0.61384140  0.89746498
   0.94440761  0.56208970  0.95334261
   0.88480486  0.60903038  0.60905173
   0.94162406  0.55157070  0.55160182
   0.61042291  0.88922343  0.88918899
   0.55415113  0.94671475  0.94665081
   0.17523623  0.12158685  0.14197051
   0.23844079  0.25304501  0.25300376
   0.75176398  0.74974862  0.74976799
   0.09089695  0.18856853  0.40393789
   0.19803417  0.06816161  0.36549623
   0.36701130  0.36529185  0.07297838
   0.36665589  0.36452346  0.19598626
   0.37148054  0.07264097  0.19494424
   0.37071523  0.19512320  0.07244349
   0.07279318  0.36220762  0.36217050
   0.19253198  0.36557125  0.36563773
   0.19792347  0.36542416  0.06815111
   0.09109457  0.40436277  0.18837608
   0.36702443  0.07297283  0.36531970
   0.36673489  0.19598393  0.36447273
   0.92400158  0.81355148  0.63330183
   0.80124033  0.93686235  0.63529198
   0.63167671  0.63447340  0.80632994
   0.63424429  0.63225955  0.92886771
   0.63431472  0.92884627  0.63222344
   0.63168934  0.80631451  0.63448534
   0.92394072  0.63325461  0.81360953
   0.80116937  0.63529595  0.93691163
   0.80016391  0.63234983  0.63234774
   0.92465400  0.63097251  0.63100819
   0.63220106  0.92840707  0.80563041
   0.63218080  0.80566938  0.92839629
   0.07168161  0.25548804  0.25476713
 
 position of ions in cartesian coordinates  (Angst):
   7.44336000  6.16487000  4.37058000
  29.50493000 15.00333000 10.64530000
   9.25155000  3.47406000  4.43520000
   9.25046000  5.33461000  1.81365000
  10.83053000  6.24956000  4.43443000
  27.84766000 17.85124000 10.68235000
  26.21074000 15.07428000 10.69559000
  27.84716000 15.97961000 13.32108000
  23.26974000  5.21609000  7.21437000
  16.05190000 17.37609000  6.97497000
  21.24133000 12.19251000 14.11493000
  14.08722000  8.09389000  2.49654000
  18.61754000 15.81146000  2.48247000
  18.61574000  7.56661000 14.10167000
  25.46669000  9.60482000  6.81305000
  11.34322000  9.57178000  6.79408000
  16.05187000 12.32502000 14.09701000
  23.26992000  8.53364000  2.54089000
  21.24168000 17.35005000  6.84602000
  14.08875000  5.02920000  6.81340000
  14.18665000 16.38667000  8.31312000
  21.37547000  4.21472000  8.51492000
  23.00155000 13.22992000 12.66754000
  15.84820000  9.12749000  1.04618000
  15.84963000  4.00156000  8.26824000
  23.00175000 16.32648000  8.30346000
  14.18554000 13.25975000 12.72148000
  21.37455000  9.42889000  1.16654000
  25.49324000 11.64812000  8.26270000
  11.37026000 11.61066000  8.24053000
  18.55146000  5.52250000 12.65298000
  18.55140000 13.76855000  1.03268000
   5.85642000  3.62155000  2.71666000
   4.78143000  2.21063000  2.52207000
   6.53925000  2.02060000  2.27335000
   5.56404000  2.94526000  1.08604000
  23.26652000  4.15550000  7.46470000
  15.23339000 17.99962000  7.33112000
  22.10713000 12.68266000 14.55834000
  14.00135000  8.06252000  1.41106000
  18.60375000 15.89934000  1.39691000
  18.60304000  6.57108000 14.54330000
  26.40985000 10.04928000  7.12942000
  10.41186000 10.03229000  7.11982000
  15.23312000 12.86677000 14.56790000
  23.26652000  8.41959000  1.45712000
  22.10770000 17.93030000  7.16192000
  14.00265000  3.99445000  7.14278000
  14.19263000 17.44802000  8.06913000
  22.21136000  3.59684000  8.18832000
  23.08620000 13.25947000 13.75302000
  14.98108000  8.63806000  0.60464000
  14.98227000  3.42332000  7.95247000
  23.08668000 17.36065000  7.97242000
  14.19187000 13.38037000 13.80380000
  22.21079000  8.91727000  0.69105000
  26.42475000 11.18695000  7.93650000
  10.42655000 11.16719000  7.92496000
  18.56621000  5.43553000 13.73856000
  18.56629000 14.76422000  0.59149000
   7.00635000  3.89311000  6.16719000
   5.90591000  3.34735000  7.02327000
  11.83142000  6.80510000  1.69752000
  12.88774000  7.43118000  0.83320000
   9.32046000  2.37649000  1.68371000
   9.28784000  1.15411000  0.81719000
   9.21340000  8.23477000  5.84301000
   9.19386000  9.46045000  6.71291000
   7.00723000  7.10925000  1.63633000
   5.90601000  7.73663000  0.83964000
  11.83221000  3.84981000  5.86210000
  12.88870000  3.24074000  6.73829000
  30.42205000 17.62903000  9.28425000
  31.54376000 18.25039000  8.50111000
  25.26152000 14.50429000 13.45893000
  24.20134000 13.88793000 14.33034000
  25.26209000 17.49405000  9.24427000
  24.20210000 18.11292000  8.37448000
  30.42111000 14.58626000 13.57369000
  31.54300000 14.05275000 14.41881000
  27.66929000 12.98264000  9.21159000
  27.64321000 11.75784000  8.34269000
  27.84590000 18.95514000 13.44852000
  27.88247000 20.18051000 14.31760000
   5.68824000  2.69972000  2.14723000
   9.11618000  5.39387000  3.82655000
  27.84589000 15.98228000 11.33985000
   7.20549000  5.15958000  6.10935000
   7.69610000  3.02673000  5.52794000
  10.85175000  6.23965000  1.10376000
  11.98633000  6.87840000  2.96419000
   9.34070000  2.19580000  2.94843000
   9.32643000  3.51006000  1.09567000
   8.10306000  7.72088000  5.47764000
  10.37244000  7.79313000  5.53008000
   7.69329000  6.21622000  1.03075000
   7.21130000  7.47650000  2.84909000
  10.85220000  3.10289000  5.52527000
  11.98729000  5.06952000  5.51246000
  30.52692000 16.38821000  9.57836000
  29.43534000 18.37466000  9.60846000
  25.08576000 14.43450000 12.19532000
  26.25630000 15.04760000 14.04864000
  26.25706000 18.22997000  9.56205000
  25.08596000 16.27851000  9.59626000
  30.52590000 14.45350000 12.30542000
  29.43453000 15.13883000 14.17030000
  26.54535000 13.47961000  9.56393000
  28.81312000 13.45045000  9.54367000
  27.83281000 19.14075000 12.18474000
  27.83270000 17.82380000 14.04151000
   6.08371000  5.44235000  3.85322000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  120196
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  120193
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  120173
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  120173

 maximum and minimum number of plane-waves per node :      6723     6640

 maximum number of plane-waves:    120196
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34

 NGX is ok and might be reduce to 138
 NGY is ok and might be reduce to 138
 NGZ is ok and might be reduce to 138

 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   243779. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      31339. kBytes
   fftplans  :      12375. kBytes
   grid      :      37188. kBytes
   one-center:        217. kBytes
   wavefun   :     132660. kBytes
 
     INWAV:  cpu time   15.1609: real time   15.1821
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

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


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


 Maximum index for augmentation-charges          403 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.108
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0120: real time    0.0114


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


    POTLOK:  cpu time    0.6600: real time    0.6610
    SETDIJ:  cpu time    0.0240: real time    0.0223
    TRIAL :  cpu time   23.0894: real time   23.1265
    CORREC:  cpu time    7.6205: real time    7.6285
    CHARGE:  cpu time    2.2081: real time    2.2072
    --------------------------------------------
      LOOP:  cpu time   33.6701: real time   33.7194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7651095E+03  (-0.6091477E-06)
 number of electron     483.9999971 magnetization       7.9999994
 augmentation part       85.8105734 magnetization       5.1373199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.20493049
  Ewald energy   TEWEN  =     34251.45433731
  -Hartree energ DENC   =    -63778.01109351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1994.44704185
  PAW double counting   =     47110.29917071   -48378.37901938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6032.23223737
  atomic energy  EATOM  =     33777.10740187
  ---------------------------------------------------
  free energy    TOTEN  =      -765.10946803 eV

  energy without entropy =     -765.10946803  energy(sigma->0) =     -765.10946803


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




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


    POTLOK:  cpu time    0.6480: real time    0.6486
    SETDIJ:  cpu time    0.0240: real time    0.0216
    TRIAL :  cpu time   22.9534: real time   22.9767
    CORREC:  cpu time    7.4525: real time    7.4569
    CHARGE:  cpu time    2.2041: real time    2.2065
    --------------------------------------------
      LOOP:  cpu time   33.2901: real time  148.6666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6107221E-06  (-0.2956702E-06)
 number of electron     483.9999971 magnetization       7.9999994
 augmentation part       85.8106002 magnetization       5.1373224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.20493049
  Ewald energy   TEWEN  =     34251.45433731
  -Hartree energ DENC   =    -63777.97802871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1994.44669337
  PAW double counting   =     47110.28395674   -48378.36081571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6032.26794400
  atomic energy  EATOM  =     33777.10740187
  ---------------------------------------------------
  free energy    TOTEN  =      -765.10946864 eV

  energy without entropy =     -765.10946864  energy(sigma->0) =     -765.10946864


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


  average scaling for gradient   0.9870


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.9521  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -79.3375       2 -77.3421       3 -41.9329       4 -41.9317       5 -41.9514
       6 -41.7164       7 -41.7233       8 -41.7164       9 -40.9097      10 -40.8918
      11 -40.9240      12 -40.9250      13 -40.8948      14 -40.8900      15 -40.9412
      16 -40.8896      17 -40.8950      18 -40.9111      19 -40.9231      20 -40.9250
      21 -40.9123      22 -40.8941      23 -40.8988      24 -40.8935      25 -40.8935
      26 -40.8985      27 -40.9137      28 -40.8949      29 -40.9098      30 -40.9316
      31 -40.8681      32 -40.8687      33 -39.5171      34 -39.6845      35 -39.7401
      36 -39.6873      37 -57.8249      38 -57.7813      39 -57.8177      40 -57.8214
      41 -57.7846      42 -57.7826      43 -57.8337      44 -57.7932      45 -57.7828
      46 -57.8267      47 -57.8170      48 -57.8212      49 -57.7827      50 -57.8074
      51 -57.8003      52 -57.8008      53 -57.8007      54 -57.7999      55 -57.7837
      56 -57.8086      57 -57.8198      58 -57.8082      59 -57.7669      60 -57.7674
      61 -60.7164      62 -58.1261      63 -60.8170      64 -58.1568      65 -60.7887
      66 -58.1132      67 -60.7700      68 -58.1474      69 -60.7169      70 -58.1272
      71 -60.8155      72 -58.1563      73 -60.7083      74 -58.1275      75 -60.7107
      76 -58.1232      77 -60.7104      78 -58.1226      79 -60.7082      80 -58.1282
      81 -60.7240      82 -58.1376      83 -60.6759      84 -58.0863      85 -56.0325
      86 -79.4329      87 -78.7634      88 -79.4178      89 -79.5122      90 -79.5540
      91 -79.5585      92 -79.5377      93 -79.5392      94 -79.5250      95 -79.4971
      96 -79.5130      97 -79.4178      98 -79.5517      99 -79.5574     100 -79.4201
     101 -79.4200     102 -79.4133     103 -79.4139     104 -79.4140     105 -79.4133
     106 -79.4201     107 -79.4201     108 -79.4336     109 -79.4404     110 -79.3811
     111 -79.3811     112 -78.7375
 
 
 
 E-fermi :  -3.4122     XC(G=0):  -3.0807     alpha+bet : -1.9706


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.1203      1.00000
      2     -53.9770      1.00000
      3     -53.8532      1.00000
      4     -52.9475      1.00000
      5     -52.9416      1.00000
      6     -52.9378      1.00000
      7     -26.0047      1.00000
      8     -25.9742      1.00000
      9     -25.9628      1.00000
     10     -25.9406      1.00000
     11     -25.8992      1.00000
     12     -25.8955      1.00000
     13     -25.8852      1.00000
     14     -25.8617      1.00000
     15     -25.8552      1.00000
     16     -25.8410      1.00000
     17     -25.8262      1.00000
     18     -25.8044      1.00000
     19     -23.7700      1.00000
     20     -23.7633      1.00000
     21     -23.7208      1.00000
     22     -23.7199      1.00000
     23     -23.6535      1.00000
     24     -23.6394      1.00000
     25     -23.6308      1.00000
     26     -23.6233      1.00000
     27     -23.6023      1.00000
     28     -23.5983      1.00000
     29     -23.5971      1.00000
     30     -23.5811      1.00000
     31     -22.3829      1.00000
     32     -21.8298      1.00000
     33     -20.9780      1.00000
     34     -20.3422      1.00000
     35     -20.3406      1.00000
     36     -20.3389      1.00000
     37     -20.3253      1.00000
     38     -20.3234      1.00000
     39     -20.3153      1.00000
     40     -18.0332      1.00000
     41     -18.0207      1.00000
     42     -18.0189      1.00000
     43     -18.0149      1.00000
     44     -18.0081      1.00000
     45     -17.9955      1.00000
     46     -17.4227      1.00000
     47     -17.4220      1.00000
     48     -17.4218      1.00000
     49     -17.4092      1.00000
     50     -17.4073      1.00000
     51     -17.3974      1.00000
     52     -15.3727      1.00000
     53     -15.3143      1.00000
     54     -15.3058      1.00000
     55     -15.2949      1.00000
     56     -15.2645      1.00000
     57     -15.2625      1.00000
     58     -15.0227      1.00000
     59     -13.9290      1.00000
     60     -13.9187      1.00000
     61     -13.9169      1.00000
     62     -13.9044      1.00000
     63     -13.9024      1.00000
     64     -13.8919      1.00000
     65     -13.5442      1.00000
     66     -13.4070      1.00000
     67     -13.3699      1.00000
     68     -13.3452      1.00000
     69     -13.2479      1.00000
     70     -13.2394      1.00000
     71     -12.6890      1.00000
     72     -12.6248      1.00000
     73     -12.6195      1.00000
     74     -12.6063      1.00000
     75     -12.5635      1.00000
     76     -12.5622      1.00000
     77     -11.8342      1.00000
     78     -11.8115      1.00000
     79     -11.7666      1.00000
     80     -11.7299      1.00000
     81     -11.7073      1.00000
     82     -11.6989      1.00000
     83     -11.6692      1.00000
     84     -11.6411      1.00000
     85     -11.6113      1.00000
     86     -11.6005      1.00000
     87     -11.5038      1.00000
     88     -11.4733      1.00000
     89     -11.4480      1.00000
     90     -11.3476      1.00000
     91     -11.3197      1.00000
     92     -11.3027      1.00000
     93     -11.1607      1.00000
     94     -11.0880      1.00000
     95     -10.8151      1.00000
     96     -10.8069      1.00000
     97     -10.7957      1.00000
     98     -10.7823      1.00000
     99     -10.7514      1.00000
    100     -10.7193      1.00000
    101     -10.2568      1.00000
    102     -10.2335      1.00000
    103     -10.2073      1.00000
    104     -10.1980      1.00000
    105     -10.1324      1.00000
    106     -10.0615      1.00000
    107     -10.0538      1.00000
    108     -10.0234      1.00000
    109     -10.0181      1.00000
    110     -10.0000      1.00000
    111      -9.9810      1.00000
    112      -9.9796      1.00000
    113      -9.9663      1.00000
    114      -9.9231      1.00000
    115      -9.8673      1.00000
    116      -9.8494      1.00000
    117      -9.8287      1.00000
    118      -9.8117      1.00000
    119      -9.7981      1.00000
    120      -9.7907      1.00000
    121      -9.7844      1.00000
    122      -9.7687      1.00000
    123      -9.7500      1.00000
    124      -9.7391      1.00000
    125      -9.7246      1.00000
    126      -9.7207      1.00000
    127      -9.7010      1.00000
    128      -9.6370      1.00000
    129      -9.6320      1.00000
    130      -9.4922      1.00000
    131      -9.4902      1.00000
    132      -9.3716      1.00000
    133      -9.3414      1.00000
    134      -9.3376      1.00000
    135      -9.3159      1.00000
    136      -9.2754      1.00000
    137      -9.2389      1.00000
    138      -9.2344      1.00000
    139      -9.1312      1.00000
    140      -9.1270      1.00000
    141      -9.1230      1.00000
    142      -9.1160      1.00000
    143      -9.1108      1.00000
    144      -9.1011      1.00000
    145      -9.0795      1.00000
    146      -9.0790      1.00000
    147      -9.0740      1.00000
    148      -9.0644      1.00000
    149      -8.9471      1.00000
    150      -8.9327      1.00000
    151      -8.8763      1.00000
    152      -8.8038      1.00000
    153      -8.7544      1.00000
    154      -8.7429      1.00000
    155      -8.6787      1.00000
    156      -8.5983      1.00000
    157      -8.5639      1.00000
    158      -8.5288      1.00000
    159      -8.5255      1.00000
    160      -8.4256      1.00000
    161      -8.4245      1.00000
    162      -8.3534      1.00000
    163      -8.3279      1.00000
    164      -8.2925      1.00000
    165      -8.2664      1.00000
    166      -8.2327      1.00000
    167      -8.2190      1.00000
    168      -8.1290      1.00000
    169      -8.0702      1.00000
    170      -7.9239      1.00000
    171      -7.9139      1.00000
    172      -7.8699      1.00000
    173      -7.8584      1.00000
    174      -7.8281      1.00000
    175      -7.8104      1.00000
    176      -7.6687      1.00000
    177      -7.6175      1.00000
    178      -7.6136      1.00000
    179      -7.5778      1.00000
    180      -7.5090      1.00000
    181      -7.4775      1.00000
    182      -7.4698      1.00000
    183      -7.4305      1.00000
    184      -7.1029      1.00000
    185      -7.0863      1.00000
    186      -7.0814      1.00000
    187      -7.0761      1.00000
    188      -7.0606      1.00000
    189      -7.0375      1.00000
    190      -7.0345      1.00000
    191      -6.9381      1.00000
    192      -6.8681      1.00000
    193      -6.6834      1.00000
    194      -6.6822      1.00000
    195      -6.6625      1.00000
    196      -6.6290      1.00000
    197      -6.5454      1.00000
    198      -6.5440      1.00000
    199      -6.4712      1.00000
    200      -6.4367      1.00000
    201      -6.2874      1.00000
    202      -6.2822      1.00000
    203      -6.2781      1.00000
    204      -6.2147      1.00000
    205      -6.1988      1.00000
    206      -6.1429      1.00000
    207      -6.1307      1.00000
    208      -6.0904      1.00000
    209      -6.0012      1.00000
    210      -5.9472      1.00000
    211      -5.8878      1.00000
    212      -5.8426      1.00000
    213      -5.8304      1.00000
    214      -5.8049      1.00000
    215      -5.7964      1.00000
    216      -5.7709      1.00000
    217      -5.7273      1.00000
    218      -5.7190      1.00000
    219      -5.7171      1.00000
    220      -5.6742      1.00000
    221      -5.6671      1.00000
    222      -5.6284      1.00000
    223      -5.5527      1.00000
    224      -5.5435      1.00000
    225      -5.5329      1.00000
    226      -5.5310      1.00000
    227      -5.4540      1.00000
    228      -5.4364      1.00000
    229      -5.4252      1.00000
    230      -5.4135      1.00000
    231      -5.3863      1.00000
    232      -5.3601      1.00000
    233      -5.3215      1.00000
    234      -5.3174      1.00000
    235      -5.3167      1.00000
    236      -5.2988      1.00000
    237      -5.2896      1.00000
    238      -5.2883      1.00000
    239      -4.9640      1.00000
    240      -4.5799      1.00000
    241      -4.5676      1.00000
    242      -4.1574      1.00000
    243      -4.0547      1.00000
    244      -4.0359      1.00000
    245      -3.8695      1.00000
    246      -3.5884      1.00000
    247      -2.9524      0.00000
    248      -2.1796      0.00000
    249      -1.7014      0.00000
    250      -1.6742      0.00000
    251      -1.6226      0.00000
    252      -1.6103      0.00000
    253      -1.5741      0.00000
    254      -1.3556      0.00000
    255      -0.3376      0.00000
    256      -0.1788      0.00000
    257      -0.1762      0.00000
    258      -0.1638      0.00000
    259      -0.1629      0.00000
    260      -0.1468      0.00000
    261      -0.1421      0.00000
    262      -0.1323      0.00000
    263       0.0158      0.00000
    264       0.0523      0.00000
    265       0.0926      0.00000
    266       0.1802      0.00000
    267       0.2544      0.00000
    268       0.2854      0.00000
    269       0.7019      0.00000
    270       0.8398      0.00000
    271       0.8957      0.00000
    272       0.9136      0.00000
    273       1.0348      0.00000
    274       1.1065      0.00000
    275       1.1773      0.00000
    276       1.3678      0.00000
    277       1.3746      0.00000
    278       1.3870      0.00000
    279       1.4645      0.00000
    280       1.5578      0.00000
    281       1.5621      0.00000
    282       1.6326      0.00000
    283       1.6761      0.00000
    284       1.7018      0.00000
    285       1.7421      0.00000
    286       1.7929      0.00000
    287       1.8080      0.00000
    288       1.8307      0.00000
    289       1.8488      0.00000
    290       1.8879      0.00000
    291       1.9095      0.00000
    292       1.9766      0.00000
    293       1.9813      0.00000
    294       1.9918      0.00000
    295       1.9984      0.00000
    296       2.1098      0.00000
    297       2.1747      0.00000
    298       2.1997      0.00000
    299       2.2157      0.00000
    300       2.3228      0.00000
    301       2.3614      0.00000
    302       2.4097      0.00000
    303       2.4489      0.00000
    304       2.5078      0.00000
    305       2.5899      0.00000
    306       2.6403      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.1203      1.00000
      2     -53.9770      1.00000
      3     -53.8532      1.00000
      4     -52.9475      1.00000
      5     -52.9416      1.00000
      6     -52.9378      1.00000
      7     -26.0047      1.00000
      8     -25.9742      1.00000
      9     -25.9628      1.00000
     10     -25.9406      1.00000
     11     -25.8992      1.00000
     12     -25.8955      1.00000
     13     -25.8852      1.00000
     14     -25.8617      1.00000
     15     -25.8552      1.00000
     16     -25.8410      1.00000
     17     -25.8262      1.00000
     18     -25.8044      1.00000
     19     -23.7700      1.00000
     20     -23.7633      1.00000
     21     -23.7209      1.00000
     22     -23.7199      1.00000
     23     -23.6536      1.00000
     24     -23.6394      1.00000
     25     -23.6308      1.00000
     26     -23.6233      1.00000
     27     -23.6023      1.00000
     28     -23.5983      1.00000
     29     -23.5971      1.00000
     30     -23.5811      1.00000
     31     -22.3829      1.00000
     32     -21.8298      1.00000
     33     -20.9780      1.00000
     34     -20.3419      1.00000
     35     -20.3406      1.00000
     36     -20.3392      1.00000
     37     -20.3252      1.00000
     38     -20.3234      1.00000
     39     -20.3154      1.00000
     40     -18.0292      1.00000
     41     -18.0232      1.00000
     42     -18.0207      1.00000
     43     -18.0129      1.00000
     44     -18.0080      1.00000
     45     -17.9973      1.00000
     46     -17.4224      1.00000
     47     -17.4222      1.00000
     48     -17.4219      1.00000
     49     -17.4092      1.00000
     50     -17.4073      1.00000
     51     -17.3974      1.00000
     52     -15.3531      1.00000
     53     -15.3180      1.00000
     54     -15.3057      1.00000
     55     -15.2946      1.00000
     56     -15.2808      1.00000
     57     -15.2644      1.00000
     58     -15.0227      1.00000
     59     -13.9273      1.00000
     60     -13.9200      1.00000
     61     -13.9185      1.00000
     62     -13.9051      1.00000
     63     -13.9001      1.00000
     64     -13.8953      1.00000
     65     -13.4957      1.00000
     66     -13.4055      1.00000
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     68     -13.3644      1.00000
     69     -13.2881      1.00000
     70     -13.2387      1.00000
     71     -12.6635      1.00000
     72     -12.6266      1.00000
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     76     -12.5627      1.00000
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     78     -11.8203      1.00000
     79     -11.7760      1.00000
     80     -11.7262      1.00000
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     84     -11.6390      1.00000
     85     -11.6125      1.00000
     86     -11.5968      1.00000
     87     -11.5197      1.00000
     88     -11.4886      1.00000
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     91     -11.3205      1.00000
     92     -11.2967      1.00000
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    240      -4.5798      1.00000
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    250      -1.6426      0.00000
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    284       1.7473      0.00000
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    286       1.8060      0.00000
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    289       1.8539      0.00000
    290       1.8914      0.00000
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    294       2.0130      0.00000
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    300       2.2086      0.00000
    301       2.2792      0.00000
    302       2.3555      0.00000
    303       2.3796      0.00000
    304       2.4037      0.00000
    305       2.4678      0.00000
    306       2.6044      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -53.9770      1.00000
      3     -53.8532      1.00000
      4     -52.9475      1.00000
      5     -52.9416      1.00000
      6     -52.9378      1.00000
      7     -26.0047      1.00000
      8     -25.9742      1.00000
      9     -25.9628      1.00000
     10     -25.9406      1.00000
     11     -25.8992      1.00000
     12     -25.8955      1.00000
     13     -25.8852      1.00000
     14     -25.8616      1.00000
     15     -25.8553      1.00000
     16     -25.8410      1.00000
     17     -25.8262      1.00000
     18     -25.8044      1.00000
     19     -23.7700      1.00000
     20     -23.7633      1.00000
     21     -23.7208      1.00000
     22     -23.7199      1.00000
     23     -23.6535      1.00000
     24     -23.6394      1.00000
     25     -23.6308      1.00000
     26     -23.6233      1.00000
     27     -23.6023      1.00000
     28     -23.5983      1.00000
     29     -23.5971      1.00000
     30     -23.5811      1.00000
     31     -22.3829      1.00000
     32     -21.8298      1.00000
     33     -20.9780      1.00000
     34     -20.3416      1.00000
     35     -20.3411      1.00000
     36     -20.3390      1.00000
     37     -20.3252      1.00000
     38     -20.3235      1.00000
     39     -20.3153      1.00000
     40     -18.0288      1.00000
     41     -18.0247      1.00000
     42     -18.0193      1.00000
     43     -18.0119      1.00000
     44     -18.0105      1.00000
     45     -17.9961      1.00000
     46     -17.4225      1.00000
     47     -17.4220      1.00000
     48     -17.4219      1.00000
     49     -17.4092      1.00000
     50     -17.4073      1.00000
     51     -17.3974      1.00000
     52     -15.3504      1.00000
     53     -15.3312      1.00000
     54     -15.2998      1.00000
     55     -15.2940      1.00000
     56     -15.2782      1.00000
     57     -15.2628      1.00000
     58     -15.0227      1.00000
     59     -13.9260      1.00000
     60     -13.9228      1.00000
     61     -13.9170      1.00000
     62     -13.9041      1.00000
     63     -13.9023      1.00000
     64     -13.8937      1.00000
     65     -13.4897      1.00000
     66     -13.4412      1.00000
     67     -13.3682      1.00000
     68     -13.3415      1.00000
     69     -13.2751      1.00000
     70     -13.2438      1.00000
     71     -12.6595      1.00000
     72     -12.6427      1.00000
     73     -12.6144      1.00000
     74     -12.6019      1.00000
     75     -12.5744      1.00000
     76     -12.5628      1.00000
     77     -11.8429      1.00000
     78     -11.8134      1.00000
     79     -11.7487      1.00000
     80     -11.7424      1.00000
     81     -11.7044      1.00000
     82     -11.6883      1.00000
     83     -11.6689      1.00000
     84     -11.6495      1.00000
     85     -11.6178      1.00000
     86     -11.5861      1.00000
     87     -11.5064      1.00000
     88     -11.4682      1.00000
     89     -11.4625      1.00000
     90     -11.3650      1.00000
     91     -11.3314      1.00000
     92     -11.2492      1.00000
     93     -11.1553      1.00000
     94     -11.1136      1.00000
     95     -10.8160      1.00000
     96     -10.8012      1.00000
     97     -10.7965      1.00000
     98     -10.7818      1.00000
     99     -10.7613      1.00000
    100     -10.7133      1.00000
    101     -10.2565      1.00000
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    103     -10.2068      1.00000
    104     -10.1994      1.00000
    105     -10.1287      1.00000
    106     -10.0658      1.00000
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    108     -10.0301      1.00000
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    110      -9.9972      1.00000
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    200      -6.4372      1.00000
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    203      -6.2790      1.00000
    204      -6.2154      1.00000
    205      -6.1984      1.00000
    206      -6.1427      1.00000
    207      -6.1312      1.00000
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    210      -5.9434      1.00000
    211      -5.8868      1.00000
    212      -5.8391      1.00000
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    214      -5.8090      1.00000
    215      -5.7867      1.00000
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    220      -5.6774      1.00000
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    223      -5.5629      1.00000
    224      -5.5512      1.00000
    225      -5.5372      1.00000
    226      -5.5233      1.00000
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    232      -5.3778      1.00000
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    236      -5.2998      1.00000
    237      -5.2902      1.00000
    238      -5.2866      1.00000
    239      -4.9638      1.00000
    240      -4.5800      1.00000
    241      -4.5667      1.00000
    242      -4.1557      1.00000
    243      -4.0547      1.00000
    244      -4.0360      1.00000
    245      -3.8698      1.00000
    246      -3.5883      1.00000
    247      -2.9527      0.00000
    248      -2.1817      0.00000
    249      -1.6895      0.00000
    250      -1.6693      0.00000
    251      -1.6385      0.00000
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    253      -1.5779      0.00000
    254      -1.3514      0.00000
    255      -0.3285      0.00000
    256      -0.1784      0.00000
    257      -0.1721      0.00000
    258      -0.1698      0.00000
    259      -0.1666      0.00000
    260      -0.1477      0.00000
    261      -0.1426      0.00000
    262      -0.1336      0.00000
    263       0.0322      0.00000
    264       0.0827      0.00000
    265       0.0991      0.00000
    266       0.1746      0.00000
    267       0.2088      0.00000
    268       0.2813      0.00000
    269       0.6910      0.00000
    270       0.8108      0.00000
    271       0.8426      0.00000
    272       0.9207      0.00000
    273       1.0439      0.00000
    274       1.1661      0.00000
    275       1.2166      0.00000
    276       1.2896      0.00000
    277       1.3373      0.00000
    278       1.4988      0.00000
    279       1.5401      0.00000
    280       1.5637      0.00000
    281       1.6022      0.00000
    282       1.6661      0.00000
    283       1.7162      0.00000
    284       1.7273      0.00000
    285       1.7722      0.00000
    286       1.7999      0.00000
    287       1.8113      0.00000
    288       1.8354      0.00000
    289       1.8590      0.00000
    290       1.8927      0.00000
    291       1.9089      0.00000
    292       1.9299      0.00000
    293       1.9599      0.00000
    294       1.9822      0.00000
    295       2.0043      0.00000
    296       2.0411      0.00000
    297       2.0802      0.00000
    298       2.1488      0.00000
    299       2.1780      0.00000
    300       2.2183      0.00000
    301       2.3040      0.00000
    302       2.3509      0.00000
    303       2.3919      0.00000
    304       2.4230      0.00000
    305       2.4730      0.00000
    306       2.5344      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.1203      1.00000
      2     -53.9770      1.00000
      3     -53.8532      1.00000
      4     -52.9475      1.00000
      5     -52.9416      1.00000
      6     -52.9378      1.00000
      7     -26.0047      1.00000
      8     -25.9742      1.00000
      9     -25.9628      1.00000
     10     -25.9406      1.00000
     11     -25.8992      1.00000
     12     -25.8955      1.00000
     13     -25.8852      1.00000
     14     -25.8616      1.00000
     15     -25.8553      1.00000
     16     -25.8410      1.00000
     17     -25.8262      1.00000
     18     -25.8044      1.00000
     19     -23.7700      1.00000
     20     -23.7633      1.00000
     21     -23.7208      1.00000
     22     -23.7199      1.00000
     23     -23.6535      1.00000
     24     -23.6394      1.00000
     25     -23.6308      1.00000
     26     -23.6233      1.00000
     27     -23.6023      1.00000
     28     -23.5983      1.00000
     29     -23.5971      1.00000
     30     -23.5811      1.00000
     31     -22.3829      1.00000
     32     -21.8298      1.00000
     33     -20.9780      1.00000
     34     -20.3415      1.00000
     35     -20.3413      1.00000
     36     -20.3390      1.00000
     37     -20.3252      1.00000
     38     -20.3234      1.00000
     39     -20.3154      1.00000
     40     -18.0286      1.00000
     41     -18.0251      1.00000
     42     -18.0192      1.00000
     43     -18.0122      1.00000
     44     -18.0100      1.00000
     45     -17.9962      1.00000
     46     -17.4224      1.00000
     47     -17.4223      1.00000
     48     -17.4218      1.00000
     49     -17.4092      1.00000
     50     -17.4073      1.00000
     51     -17.3974      1.00000
     52     -15.3504      1.00000
     53     -15.3313      1.00000
     54     -15.2998      1.00000
     55     -15.2944      1.00000
     56     -15.2772      1.00000
     57     -15.2633      1.00000
     58     -15.0227      1.00000
     59     -13.9259      1.00000
     60     -13.9230      1.00000
     61     -13.9169      1.00000
     62     -13.9047      1.00000
     63     -13.9015      1.00000
     64     -13.8939      1.00000
     65     -13.4897      1.00000
     66     -13.4412      1.00000
     67     -13.3685      1.00000
     68     -13.3414      1.00000
     69     -13.2754      1.00000
     70     -13.2433      1.00000
     71     -12.6594      1.00000
     72     -12.6429      1.00000
     73     -12.6144      1.00000
     74     -12.6022      1.00000
     75     -12.5737      1.00000
     76     -12.5633      1.00000
     77     -11.8427      1.00000
     78     -11.8135      1.00000
     79     -11.7490      1.00000
     80     -11.7424      1.00000
     81     -11.7042      1.00000
     82     -11.6884      1.00000
     83     -11.6688      1.00000
     84     -11.6495      1.00000
     85     -11.6177      1.00000
     86     -11.5864      1.00000
     87     -11.5063      1.00000
     88     -11.4680      1.00000
     89     -11.4626      1.00000
     90     -11.3649      1.00000
     91     -11.3315      1.00000
     92     -11.2493      1.00000
     93     -11.1552      1.00000
     94     -11.1136      1.00000
     95     -10.8160      1.00000
     96     -10.8009      1.00000
     97     -10.7968      1.00000
     98     -10.7825      1.00000
     99     -10.7606      1.00000
    100     -10.7133      1.00000
    101     -10.2564      1.00000
    102     -10.2362      1.00000
    103     -10.2068      1.00000
    104     -10.1995      1.00000
    105     -10.1288      1.00000
    106     -10.0658      1.00000
    107     -10.0459      1.00000
    108     -10.0306      1.00000
    109     -10.0188      1.00000
    110      -9.9968      1.00000
    111      -9.9896      1.00000
    112      -9.9858      1.00000
    113      -9.9617      1.00000
    114      -9.9089      1.00000
    115      -9.8664      1.00000
    116      -9.8377      1.00000
    117      -9.8299      1.00000
    118      -9.8160      1.00000
    119      -9.8019      1.00000
    120      -9.7927      1.00000
    121      -9.7856      1.00000
    122      -9.7734      1.00000
    123      -9.7513      1.00000
    124      -9.7322      1.00000
    125      -9.7259      1.00000
    126      -9.7149      1.00000
    127      -9.7023      1.00000
    128      -9.6570      1.00000
    129      -9.6166      1.00000
    130      -9.5125      1.00000
    131      -9.4663      1.00000
    132      -9.3938      1.00000
    133      -9.3588      1.00000
    134      -9.3326      1.00000
    135      -9.3190      1.00000
    136      -9.2641      1.00000
    137      -9.2454      1.00000
    138      -9.2162      1.00000
    139      -9.1350      1.00000
    140      -9.1261      1.00000
    141      -9.1182      1.00000
    142      -9.1099      1.00000
    143      -9.1041      1.00000
    144      -9.1007      1.00000
    145      -9.0919      1.00000
    146      -9.0766      1.00000
    147      -9.0674      1.00000
    148      -9.0543      1.00000
    149      -8.9472      1.00000
    150      -8.9335      1.00000
    151      -8.8705      1.00000
    152      -8.8145      1.00000
    153      -8.7551      1.00000
    154      -8.7465      1.00000
    155      -8.6784      1.00000
    156      -8.5955      1.00000
    157      -8.5705      1.00000
    158      -8.5334      1.00000
    159      -8.4968      1.00000
    160      -8.4328      1.00000
    161      -8.4195      1.00000
    162      -8.3805      1.00000
    163      -8.3502      1.00000
    164      -8.2911      1.00000
    165      -8.2688      1.00000
    166      -8.2333      1.00000
    167      -8.2160      1.00000
    168      -8.1155      1.00000
    169      -8.0725      1.00000
    170      -7.9151      1.00000
    171      -7.8892      1.00000
    172      -7.8592      1.00000
    173      -7.8513      1.00000
    174      -7.8401      1.00000
    175      -7.8136      1.00000
    176      -7.6624      1.00000
    177      -7.6307      1.00000
    178      -7.6244      1.00000
    179      -7.5794      1.00000
    180      -7.5199      1.00000
    181      -7.4757      1.00000
    182      -7.4698      1.00000
    183      -7.4304      1.00000
    184      -7.1012      1.00000
    185      -7.0881      1.00000
    186      -7.0782      1.00000
    187      -7.0741      1.00000
    188      -7.0655      1.00000
    189      -7.0385      1.00000
    190      -7.0161      1.00000
    191      -6.9384      1.00000
    192      -6.8782      1.00000
    193      -6.6838      1.00000
    194      -6.6766      1.00000
    195      -6.6732      1.00000
    196      -6.6234      1.00000
    197      -6.5460      1.00000
    198      -6.5425      1.00000
    199      -6.4706      1.00000
    200      -6.4372      1.00000
    201      -6.2874      1.00000
    202      -6.2809      1.00000
    203      -6.2790      1.00000
    204      -6.2153      1.00000
    205      -6.1984      1.00000
    206      -6.1427      1.00000
    207      -6.1312      1.00000
    208      -6.0901      1.00000
    209      -6.0037      1.00000
    210      -5.9434      1.00000
    211      -5.8867      1.00000
    212      -5.8392      1.00000
    213      -5.8320      1.00000
    214      -5.8089      1.00000
    215      -5.7869      1.00000
    216      -5.7697      1.00000
    217      -5.7402      1.00000
    218      -5.7240      1.00000
    219      -5.7166      1.00000
    220      -5.6766      1.00000
    221      -5.6585      1.00000
    222      -5.6241      1.00000
    223      -5.5629      1.00000
    224      -5.5512      1.00000
    225      -5.5373      1.00000
    226      -5.5235      1.00000
    227      -5.4514      1.00000
    228      -5.4269      1.00000
    229      -5.4214      1.00000
    230      -5.4059      1.00000
    231      -5.3842      1.00000
    232      -5.3778      1.00000
    233      -5.3212      1.00000
    234      -5.3171      1.00000
    235      -5.3168      1.00000
    236      -5.2998      1.00000
    237      -5.2902      1.00000
    238      -5.2866      1.00000
    239      -4.9638      1.00000
    240      -4.5800      1.00000
    241      -4.5667      1.00000
    242      -4.1557      1.00000
    243      -4.0547      1.00000
    244      -4.0360      1.00000
    245      -3.8698      1.00000
    246      -3.5883      1.00000
    247      -2.9527      0.00000
    248      -2.1817      0.00000
    249      -1.6890      0.00000
    250      -1.6699      0.00000
    251      -1.6382      0.00000
    252      -1.6118      0.00000
    253      -1.5783      0.00000
    254      -1.3514      0.00000
    255      -0.3285      0.00000
    256      -0.1783      0.00000
    257      -0.1723      0.00000
    258      -0.1696      0.00000
    259      -0.1668      0.00000
    260      -0.1479      0.00000
    261      -0.1417      0.00000
    262      -0.1342      0.00000
    263       0.0328      0.00000
    264       0.0820      0.00000
    265       0.0990      0.00000
    266       0.1749      0.00000
    267       0.2093      0.00000
    268       0.2809      0.00000
    269       0.6907      0.00000
    270       0.8104      0.00000
    271       0.8434      0.00000
    272       0.9206      0.00000
    273       1.0452      0.00000
    274       1.1655      0.00000
    275       1.2150      0.00000
    276       1.2887      0.00000
    277       1.3371      0.00000
    278       1.4960      0.00000
    279       1.5430      0.00000
    280       1.5642      0.00000
    281       1.6054      0.00000
    282       1.6668      0.00000
    283       1.7164      0.00000
    284       1.7276      0.00000
    285       1.7714      0.00000
    286       1.8002      0.00000
    287       1.8121      0.00000
    288       1.8343      0.00000
    289       1.8584      0.00000
    290       1.8924      0.00000
    291       1.9083      0.00000
    292       1.9303      0.00000
    293       1.9613      0.00000
    294       1.9832      0.00000
    295       2.0053      0.00000
    296       2.0435      0.00000
    297       2.0791      0.00000
    298       2.1487      0.00000
    299       2.1774      0.00000
    300       2.2303      0.00000
    301       2.3100      0.00000
    302       2.3578      0.00000
    303       2.3996      0.00000
    304       2.4418      0.00000
    305       2.4769      0.00000
    306       2.5762      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7504      1.00000
      2     -50.7883      1.00000
      3     -50.6004      1.00000
      4     -48.2388      1.00000
      5     -48.2362      1.00000
      6     -48.2006      1.00000
      7     -26.0026      1.00000
      8     -25.9729      1.00000
      9     -25.9628      1.00000
     10     -25.9269      1.00000
     11     -25.8854      1.00000
     12     -25.8814      1.00000
     13     -25.8603      1.00000
     14     -25.8312      1.00000
     15     -25.8260      1.00000
     16     -25.8231      1.00000
     17     -25.8083      1.00000
     18     -25.7989      1.00000
     19     -23.7678      1.00000
     20     -23.7629      1.00000
     21     -23.7193      1.00000
     22     -23.7069      1.00000
     23     -23.6452      1.00000
     24     -23.6319      1.00000
     25     -23.6070      1.00000
     26     -23.5907      1.00000
     27     -23.5900      1.00000
     28     -23.5856      1.00000
     29     -23.5605      1.00000
     30     -23.5482      1.00000
     31     -22.3032      1.00000
     32     -21.6898      1.00000
     33     -20.8220      1.00000
     34     -20.3419      1.00000
     35     -20.3405      1.00000
     36     -20.3358      1.00000
     37     -20.3227      1.00000
     38     -20.3208      1.00000
     39     -20.3152      1.00000
     40     -18.0313      1.00000
     41     -18.0200      1.00000
     42     -18.0139      1.00000
     43     -18.0095      1.00000
     44     -18.0026      1.00000
     45     -17.9946      1.00000
     46     -17.4224      1.00000
     47     -17.4218      1.00000
     48     -17.4195      1.00000
     49     -17.4073      1.00000
     50     -17.4054      1.00000
     51     -17.3974      1.00000
     52     -15.3669      1.00000
     53     -15.3081      1.00000
     54     -15.3030      1.00000
     55     -15.2805      1.00000
     56     -15.2516      1.00000
     57     -15.2505      1.00000
     58     -15.0262      1.00000
     59     -13.9279      1.00000
     60     -13.9184      1.00000
     61     -13.9126      1.00000
     62     -13.9005      1.00000
     63     -13.8992      1.00000
     64     -13.8904      1.00000
     65     -13.5335      1.00000
     66     -13.3974      1.00000
     67     -13.3659      1.00000
     68     -13.3090      1.00000
     69     -13.2145      1.00000
     70     -13.2107      1.00000
     71     -12.6838      1.00000
     72     -12.6190      1.00000
     73     -12.6179      1.00000
     74     -12.5898      1.00000
     75     -12.5512      1.00000
     76     -12.5502      1.00000
     77     -11.8244      1.00000
     78     -11.8078      1.00000
     79     -11.7593      1.00000
     80     -11.7039      1.00000
     81     -11.7018      1.00000
     82     -11.6751      1.00000
     83     -11.6393      1.00000
     84     -11.6286      1.00000
     85     -11.5782      1.00000
     86     -11.5754      1.00000
     87     -11.4783      1.00000
     88     -11.4479      1.00000
     89     -11.3838      1.00000
     90     -11.3233      1.00000
     91     -11.2918      1.00000
     92     -11.2151      1.00000
     93     -11.0433      1.00000
     94     -11.0030      1.00000
     95     -10.8047      1.00000
     96     -10.7928      1.00000
     97     -10.7793      1.00000
     98     -10.7753      1.00000
     99     -10.6987      1.00000
    100     -10.6704      1.00000
    101     -10.2416      1.00000
    102     -10.1857      1.00000
    103     -10.1525      1.00000
    104     -10.1334      1.00000
    105     -10.1222      1.00000
    106     -10.0567      1.00000
    107     -10.0306      1.00000
    108      -9.9953      1.00000
    109      -9.9901      1.00000
    110      -9.9739      1.00000
    111      -9.9435      1.00000
    112      -9.9420      1.00000
    113      -9.9048      1.00000
    114      -9.9035      1.00000
    115      -9.8470      1.00000
    116      -9.8330      1.00000
    117      -9.8103      1.00000
    118      -9.8001      1.00000
    119      -9.7880      1.00000
    120      -9.7839      1.00000
    121      -9.7654      1.00000
    122      -9.7557      1.00000
    123      -9.7431      1.00000
    124      -9.7281      1.00000
    125      -9.7159      1.00000
    126      -9.7057      1.00000
    127      -9.6807      1.00000
    128      -9.6178      1.00000
    129      -9.6148      1.00000
    130      -9.4738      1.00000
    131      -9.4232      1.00000
    132      -9.3527      1.00000
    133      -9.3303      1.00000
    134      -9.3270      1.00000
    135      -9.3031      1.00000
    136      -9.2636      1.00000
    137      -9.2304      1.00000
    138      -9.2141      1.00000
    139      -9.1276      1.00000
    140      -9.1244      1.00000
    141      -9.1214      1.00000
    142      -9.1120      1.00000
    143      -9.1084      1.00000
    144      -9.0987      1.00000
    145      -9.0748      1.00000
    146      -9.0728      1.00000
    147      -9.0685      1.00000
    148      -9.0573      1.00000
    149      -8.9284      1.00000
    150      -8.9229      1.00000
    151      -8.8619      1.00000
    152      -8.7673      1.00000
    153      -8.7467      1.00000
    154      -8.7355      1.00000
    155      -8.6455      1.00000
    156      -8.5829      1.00000
    157      -8.4752      1.00000
    158      -8.4463      1.00000
    159      -8.4209      1.00000
    160      -8.4073      1.00000
    161      -8.3960      1.00000
    162      -8.3450      1.00000
    163      -8.3004      1.00000
    164      -8.2808      1.00000
    165      -8.2559      1.00000
    166      -8.2288      1.00000
    167      -8.0541      1.00000
    168      -7.9649      1.00000
    169      -7.9334      1.00000
    170      -7.8788      1.00000
    171      -7.8749      1.00000
    172      -7.8552      1.00000
    173      -7.8414      1.00000
    174      -7.8100      1.00000
    175      -7.7507      1.00000
    176      -7.6029      1.00000
    177      -7.5258      1.00000
    178      -7.5135      1.00000
    179      -7.4761      1.00000
    180      -7.4373      1.00000
    181      -7.4054      1.00000
    182      -7.2480      1.00000
    183      -7.0779      1.00000
    184      -7.0711      1.00000
    185      -7.0692      1.00000
    186      -7.0585      1.00000
    187      -7.0573      1.00000
    188      -7.0327      1.00000
    189      -6.9202      1.00000
    190      -6.9090      1.00000
    191      -6.7094      1.00000
    192      -6.6235      1.00000
    193      -6.6039      1.00000
    194      -6.5750      1.00000
    195      -6.5241      1.00000
    196      -6.5204      1.00000
    197      -6.3933      1.00000
    198      -6.3567      1.00000
    199      -6.3553      1.00000
    200      -6.3194      1.00000
    201      -6.2558      1.00000
    202      -6.2369      1.00000
    203      -6.1014      1.00000
    204      -6.0145      1.00000
    205      -5.9942      1.00000
    206      -5.9744      1.00000
    207      -5.9384      1.00000
    208      -5.9183      1.00000
    209      -5.8830      1.00000
    210      -5.8708      1.00000
    211      -5.8395      1.00000
    212      -5.8199      1.00000
    213      -5.7656      1.00000
    214      -5.7364      1.00000
    215      -5.7277      1.00000
    216      -5.7010      1.00000
    217      -5.6699      1.00000
    218      -5.6562      1.00000
    219      -5.6029      1.00000
    220      -5.5883      1.00000
    221      -5.5852      1.00000
    222      -5.5335      1.00000
    223      -5.5163      1.00000
    224      -5.4469      1.00000
    225      -5.4327      1.00000
    226      -5.4246      1.00000
    227      -5.4095      1.00000
    228      -5.4010      1.00000
    229      -5.3955      1.00000
    230      -5.3946      1.00000
    231      -5.3766      1.00000
    232      -5.3172      1.00000
    233      -5.3168      1.00000
    234      -5.3142      1.00000
    235      -5.2903      1.00000
    236      -5.2838      1.00000
    237      -5.2827      1.00000
    238      -5.2291      1.00000
    239      -2.4341      0.00000
    240      -1.9517      0.00000
    241      -1.9320      0.00000
    242      -1.8720      0.00000
    243      -1.7068      0.00000
    244      -1.6714      0.00000
    245      -1.6177      0.00000
    246      -1.6140      0.00000
    247      -1.5938      0.00000
    248      -1.4705      0.00000
    249      -0.8818      0.00000
    250      -0.7542      0.00000
    251      -0.6252      0.00000
    252      -0.4751      0.00000
    253      -0.3496      0.00000
    254      -0.3192      0.00000
    255      -0.1756      0.00000
    256      -0.1733      0.00000
    257      -0.1600      0.00000
    258      -0.1441      0.00000
    259      -0.1303      0.00000
    260      -0.1269      0.00000
    261      -0.1187      0.00000
    262      -0.0727      0.00000
    263       0.0378      0.00000
    264       0.1480      0.00000
    265       0.1621      0.00000
    266       0.2545      0.00000
    267       0.4371      0.00000
    268       0.5341      0.00000
    269       0.7341      0.00000
    270       0.8647      0.00000
    271       0.9214      0.00000
    272       0.9929      0.00000
    273       1.0459      0.00000
    274       1.1227      0.00000
    275       1.1979      0.00000
    276       1.3754      0.00000
    277       1.3813      0.00000
    278       1.4068      0.00000
    279       1.4889      0.00000
    280       1.5694      0.00000
    281       1.5724      0.00000
    282       1.6483      0.00000
    283       1.6932      0.00000
    284       1.7081      0.00000
    285       1.7784      0.00000
    286       1.8185      0.00000
    287       1.8515      0.00000
    288       1.8595      0.00000
    289       1.8903      0.00000
    290       1.9262      0.00000
    291       1.9429      0.00000
    292       1.9972      0.00000
    293       2.0007      0.00000
    294       2.0297      0.00000
    295       2.0357      0.00000
    296       2.1847      0.00000
    297       2.2063      0.00000
    298       2.2253      0.00000
    299       2.2787      0.00000
    300       2.3573      0.00000
    301       2.3959      0.00000
    302       2.4275      0.00000
    303       2.4798      0.00000
    304       2.5183      0.00000
    305       2.6172      0.00000
    306       2.6444      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7504      1.00000
      2     -50.7883      1.00000
      3     -50.6004      1.00000
      4     -48.2388      1.00000
      5     -48.2362      1.00000
      6     -48.2006      1.00000
      7     -26.0026      1.00000
      8     -25.9729      1.00000
      9     -25.9628      1.00000
     10     -25.9269      1.00000
     11     -25.8854      1.00000
     12     -25.8814      1.00000
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     44     -18.0026      1.00000
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    291       1.9453      0.00000
    292       1.9556      0.00000
    293       1.9994      0.00000
    294       2.0148      0.00000
    295       2.0265      0.00000
    296       2.0702      0.00000
    297       2.1164      0.00000
    298       2.1782      0.00000
    299       2.1873      0.00000
    300       2.2716      0.00000
    301       2.3379      0.00000
    302       2.3827      0.00000
    303       2.4151      0.00000
    304       2.4493      0.00000
    305       2.4931      0.00000
    306       2.5823      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7504      1.00000
      2     -50.7883      1.00000
      3     -50.6004      1.00000
      4     -48.2388      1.00000
      5     -48.2362      1.00000
      6     -48.2006      1.00000
      7     -26.0026      1.00000
      8     -25.9729      1.00000
      9     -25.9628      1.00000
     10     -25.9269      1.00000
     11     -25.8854      1.00000
     12     -25.8814      1.00000
     13     -25.8603      1.00000
     14     -25.8312      1.00000
     15     -25.8260      1.00000
     16     -25.8231      1.00000
     17     -25.8083      1.00000
     18     -25.7989      1.00000
     19     -23.7678      1.00000
     20     -23.7629      1.00000
     21     -23.7193      1.00000
     22     -23.7069      1.00000
     23     -23.6452      1.00000
     24     -23.6319      1.00000
     25     -23.6070      1.00000
     26     -23.5907      1.00000
     27     -23.5900      1.00000
     28     -23.5856      1.00000
     29     -23.5605      1.00000
     30     -23.5482      1.00000
     31     -22.3032      1.00000
     32     -21.6898      1.00000
     33     -20.8220      1.00000
     34     -20.3413      1.00000
     35     -20.3410      1.00000
     36     -20.3358      1.00000
     37     -20.3226      1.00000
     38     -20.3208      1.00000
     39     -20.3153      1.00000
     40     -18.0264      1.00000
     41     -18.0243      1.00000
     42     -18.0145      1.00000
     43     -18.0070      1.00000
     44     -18.0042      1.00000
     45     -17.9956      1.00000
     46     -17.4223      1.00000
     47     -17.4220      1.00000
     48     -17.4195      1.00000
     49     -17.4073      1.00000
     50     -17.4054      1.00000
     51     -17.3974      1.00000
     52     -15.3452      1.00000
     53     -15.3272      1.00000
     54     -15.2948      1.00000
     55     -15.2827      1.00000
     56     -15.2616      1.00000
     57     -15.2508      1.00000
     58     -15.0262      1.00000
     59     -13.9246      1.00000
     60     -13.9226      1.00000
     61     -13.9130      1.00000
     62     -13.9011      1.00000
     63     -13.8972      1.00000
     64     -13.8929      1.00000
     65     -13.4806      1.00000
     66     -13.4326      1.00000
     67     -13.3592      1.00000
     68     -13.3140      1.00000
     69     -13.2400      1.00000
     70     -13.2108      1.00000
     71     -12.6545      1.00000
     72     -12.6396      1.00000
     73     -12.6072      1.00000
     74     -12.5908      1.00000
     75     -12.5590      1.00000
     76     -12.5509      1.00000
     77     -11.8366      1.00000
     78     -11.8080      1.00000
     79     -11.7405      1.00000
     80     -11.7123      1.00000
     81     -11.6943      1.00000
     82     -11.6740      1.00000
     83     -11.6495      1.00000
     84     -11.6273      1.00000
     85     -11.5830      1.00000
     86     -11.5571      1.00000
     87     -11.4807      1.00000
     88     -11.4434      1.00000
     89     -11.3995      1.00000
     90     -11.3368      1.00000
     91     -11.2999      1.00000
     92     -11.1658      1.00000
     93     -11.0621      1.00000
     94     -11.0091      1.00000
     95     -10.8010      1.00000
     96     -10.7979      1.00000
     97     -10.7796      1.00000
     98     -10.7665      1.00000
     99     -10.7143      1.00000
    100     -10.6617      1.00000
    101     -10.2411      1.00000
    102     -10.1894      1.00000
    103     -10.1520      1.00000
    104     -10.1349      1.00000
    105     -10.1168      1.00000
    106     -10.0592      1.00000
    107     -10.0233      1.00000
    108     -10.0097      1.00000
    109      -9.9906      1.00000
    110      -9.9677      1.00000
    111      -9.9523      1.00000
    112      -9.9441      1.00000
    113      -9.9047      1.00000
    114      -9.8894      1.00000
    115      -9.8356      1.00000
    116      -9.8302      1.00000
    117      -9.8159      1.00000
    118      -9.8029      1.00000
    119      -9.7894      1.00000
    120      -9.7766      1.00000
    121      -9.7744      1.00000
    122      -9.7637      1.00000
    123      -9.7420      1.00000
    124      -9.7241      1.00000
    125      -9.7116      1.00000
    126      -9.6986      1.00000
    127      -9.6808      1.00000
    128      -9.6342      1.00000
    129      -9.6037      1.00000
    130      -9.4884      1.00000
    131      -9.4053      1.00000
    132      -9.3822      1.00000
    133      -9.3437      1.00000
    134      -9.3245      1.00000
    135      -9.3055      1.00000
    136      -9.2493      1.00000
    137      -9.2251      1.00000
    138      -9.2101      1.00000
    139      -9.1320      1.00000
    140      -9.1233      1.00000
    141      -9.1175      1.00000
    142      -9.1058      1.00000
    143      -9.1016      1.00000
    144      -9.0974      1.00000
    145      -9.0854      1.00000
    146      -9.0720      1.00000
    147      -9.0610      1.00000
    148      -9.0483      1.00000
    149      -8.9297      1.00000
    150      -8.9219      1.00000
    151      -8.8580      1.00000
    152      -8.7759      1.00000
    153      -8.7470      1.00000
    154      -8.7393      1.00000
    155      -8.6432      1.00000
    156      -8.5787      1.00000
    157      -8.4642      1.00000
    158      -8.4500      1.00000
    159      -8.4216      1.00000
    160      -8.4090      1.00000
    161      -8.3972      1.00000
    162      -8.3503      1.00000
    163      -8.3384      1.00000
    164      -8.2668      1.00000
    165      -8.2602      1.00000
    166      -8.2303      1.00000
    167      -8.0477      1.00000
    168      -7.9577      1.00000
    169      -7.9181      1.00000
    170      -7.8809      1.00000
    171      -7.8613      1.00000
    172      -7.8502      1.00000
    173      -7.8432      1.00000
    174      -7.8147      1.00000
    175      -7.7575      1.00000
    176      -7.6059      1.00000
    177      -7.5383      1.00000
    178      -7.5102      1.00000
    179      -7.4761      1.00000
    180      -7.4372      1.00000
    181      -7.4059      1.00000
    182      -7.2472      1.00000
    183      -7.0757      1.00000
    184      -7.0693      1.00000
    185      -7.0667      1.00000
    186      -7.0639      1.00000
    187      -7.0562      1.00000
    188      -7.0350      1.00000
    189      -6.9233      1.00000
    190      -6.9015      1.00000
    191      -6.7135      1.00000
    192      -6.6234      1.00000
    193      -6.6028      1.00000
    194      -6.5753      1.00000
    195      -6.5243      1.00000
    196      -6.5203      1.00000
    197      -6.3899      1.00000
    198      -6.3586      1.00000
    199      -6.3558      1.00000
    200      -6.3195      1.00000
    201      -6.2559      1.00000
    202      -6.2364      1.00000
    203      -6.1021      1.00000
    204      -6.0139      1.00000
    205      -5.9937      1.00000
    206      -5.9753      1.00000
    207      -5.9395      1.00000
    208      -5.9150      1.00000
    209      -5.8807      1.00000
    210      -5.8672      1.00000
    211      -5.8429      1.00000
    212      -5.8155      1.00000
    213      -5.7753      1.00000
    214      -5.7428      1.00000
    215      -5.7229      1.00000
    216      -5.6993      1.00000
    217      -5.6656      1.00000
    218      -5.6542      1.00000
    219      -5.6030      1.00000
    220      -5.5943      1.00000
    221      -5.5877      1.00000
    222      -5.5455      1.00000
    223      -5.5105      1.00000
    224      -5.4466      1.00000
    225      -5.4300      1.00000
    226      -5.4247      1.00000
    227      -5.4140      1.00000
    228      -5.4001      1.00000
    229      -5.3954      1.00000
    230      -5.3918      1.00000
    231      -5.3676      1.00000
    232      -5.3169      1.00000
    233      -5.3165      1.00000
    234      -5.3141      1.00000
    235      -5.2915      1.00000
    236      -5.2837      1.00000
    237      -5.2804      1.00000
    238      -5.2334      1.00000
    239      -2.4347      0.00000
    240      -1.9610      0.00000
    241      -1.9250      0.00000
    242      -1.8220      0.00000
    243      -1.7003      0.00000
    244      -1.6844      0.00000
    245      -1.6636      0.00000
    246      -1.6047      0.00000
    247      -1.5849      0.00000
    248      -1.5217      0.00000
    249      -0.8006      0.00000
    250      -0.7467      0.00000
    251      -0.6274      0.00000
    252      -0.4684      0.00000
    253      -0.3971      0.00000
    254      -0.3397      0.00000
    255      -0.1741      0.00000
    256      -0.1715      0.00000
    257      -0.1626      0.00000
    258      -0.1432      0.00000
    259      -0.1383      0.00000
    260      -0.1323      0.00000
    261      -0.1102      0.00000
    262      -0.0863      0.00000
    263       0.0708      0.00000
    264       0.1129      0.00000
    265       0.1741      0.00000
    266       0.3346      0.00000
    267       0.4093      0.00000
    268       0.4995      0.00000
    269       0.7282      0.00000
    270       0.8288      0.00000
    271       0.8902      0.00000
    272       0.9319      0.00000
    273       1.0947      0.00000
    274       1.1945      0.00000
    275       1.2324      0.00000
    276       1.2955      0.00000
    277       1.3625      0.00000
    278       1.5104      0.00000
    279       1.5578      0.00000
    280       1.5780      0.00000
    281       1.6244      0.00000
    282       1.6917      0.00000
    283       1.7305      0.00000
    284       1.7483      0.00000
    285       1.7893      0.00000
    286       1.8266      0.00000
    287       1.8457      0.00000
    288       1.8644      0.00000
    289       1.9005      0.00000
    290       1.9184      0.00000
    291       1.9453      0.00000
    292       1.9544      0.00000
    293       1.9965      0.00000
    294       2.0153      0.00000
    295       2.0247      0.00000
    296       2.0716      0.00000
    297       2.1136      0.00000
    298       2.1799      0.00000
    299       2.1873      0.00000
    300       2.2535      0.00000
    301       2.3258      0.00000
    302       2.3723      0.00000
    303       2.4181      0.00000
    304       2.4455      0.00000
    305       2.5018      0.00000
    306       2.5395      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
-50.765  -0.035   0.036  11.710   0.010  -0.018   0.087   0.029
 -0.035 -50.740   0.025   0.010  11.704  -0.013   0.012   0.037
  0.036   0.025 -50.882  -0.018  -0.013  11.751   0.077   0.012
 11.710   0.010  -0.018   4.070  -0.004   0.003  -0.035  -0.013
  0.010  11.704  -0.013  -0.004   4.072   0.002   0.001  -0.019
 -0.018  -0.013  11.751   0.003   0.002   4.051  -0.033   0.001
  0.087   0.012   0.077  -0.035   0.001  -0.033 -10.242   0.058
  0.029   0.037   0.012  -0.013  -0.019   0.001   0.058 -10.110
 -0.032   0.019  -0.060   0.015  -0.013   0.022  -0.011  -0.069
  0.012   0.079   0.055   0.001  -0.035  -0.024   0.048   0.051
 -0.015   0.013   0.095   0.012  -0.005  -0.039  -0.050   0.055
  0.085   0.012   0.076  -0.034   0.001  -0.033 -10.623   0.057
  0.029   0.036   0.012  -0.013  -0.018   0.001   0.057 -10.492
 -0.031   0.018  -0.059   0.015  -0.013   0.022  -0.011  -0.069
  0.012   0.077   0.054   0.001  -0.035  -0.023   0.047   0.051
 -0.014   0.013   0.093   0.011  -0.005  -0.038  -0.049   0.054
 -0.020  -0.014  -0.036   0.007   0.005   0.008  -0.011   0.003
 -0.041  -0.029  -0.074   0.014   0.010   0.016  -0.022   0.004
 pseudopotential strength for first ion, spin component:           2
-48.644  -0.103  -0.137  10.728   0.042   0.060   0.072   0.030
 -0.103 -48.572  -0.099   0.042  10.699   0.043   0.040   0.027
 -0.137  -0.099 -49.180   0.060   0.043  10.960   0.036   0.040
 10.728   0.042   0.060   4.382  -0.014  -0.015  -0.025  -0.012
  0.042  10.699   0.043  -0.014   4.392  -0.011  -0.013  -0.012
  0.060   0.043  10.960  -0.015  -0.011   4.316  -0.009  -0.013
  0.072   0.040   0.036  -0.025  -0.013  -0.009  -8.516  -0.153
  0.030   0.027   0.040  -0.012  -0.012  -0.013  -0.153  -8.267
 -0.014   0.006  -0.052   0.005  -0.006   0.017   0.062   0.077
  0.040   0.044   0.026  -0.013  -0.016  -0.006  -0.199  -0.132
 -0.015  -0.002   0.063   0.011   0.003  -0.020   0.066  -0.022
  0.071   0.039   0.036  -0.025  -0.012  -0.009  -8.921  -0.151
  0.029   0.027   0.039  -0.012  -0.012  -0.012  -0.151  -8.677
 -0.014   0.005  -0.052   0.004  -0.006   0.017   0.061   0.076
  0.039   0.044   0.026  -0.012  -0.016  -0.006  -0.196  -0.130
 -0.015  -0.002   0.062   0.011   0.003  -0.020   0.065  -0.022
 -0.010  -0.007  -0.023   0.004   0.003   0.005   0.032   0.021
 -0.020  -0.014  -0.046   0.008   0.006   0.010   0.063   0.042
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.000  -0.000  -0.047   0.001   0.001   0.015   0.004  -0.019   0.010   0.028  -0.017  -0.005   0.018  -0.013  -0.026
 -0.000   1.988  -0.000   0.001  -0.048   0.001   0.010   0.003  -0.012   0.009   0.021  -0.013  -0.004   0.012  -0.009  -0.019
 -0.000  -0.000   1.987   0.001   0.001  -0.046   0.067   0.004  -0.015   0.048   0.024  -0.063  -0.009   0.018  -0.045  -0.025
 -0.047   0.001   0.001   0.201   0.014   0.055   0.192  -0.002  -0.200  -0.064   0.286  -0.249  -0.046   0.245   0.025  -0.309
  0.001  -0.048   0.001   0.014   0.191   0.039  -0.064   0.018  -0.089   0.241   0.233   0.025  -0.059   0.104  -0.271  -0.260
  0.001   0.001  -0.046   0.055   0.039   0.291   0.779  -0.351  -0.054   0.554   0.341  -0.889   0.254   0.129  -0.633  -0.405
  0.015   0.010   0.067   0.192  -0.064   0.779   6.932  -1.305  -1.072  -0.129   1.732  -6.380   0.356   1.321  -0.883  -1.498
  0.004   0.003   0.004  -0.002   0.018  -0.351  -1.305   7.072  -0.455  -0.588  -0.177   0.399  -6.043   1.022  -0.068  -0.170
 -0.019  -0.012  -0.015  -0.200  -0.089  -0.054  -1.072  -0.455   5.381   0.101   0.884   1.307   1.051  -4.296   0.055   0.200
  0.010   0.009   0.048  -0.064   0.241   0.554  -0.129  -0.588   0.101   7.040   1.706  -0.883  -0.095   0.075  -5.787  -1.555
  0.028   0.021   0.024   0.286   0.233   0.341   1.732  -0.177   0.884   1.706   4.290  -1.492  -0.220   0.220  -1.557  -3.979
 -0.017  -0.013  -0.063  -0.249   0.025  -0.889  -6.380   0.399   1.307  -0.883  -1.492   6.931   0.385  -1.607   1.741   1.351
 -0.005  -0.004  -0.009  -0.046  -0.059   0.254   0.356  -6.043   1.051  -0.095  -0.220   0.385   6.094  -1.514   0.669   0.502
  0.018   0.012   0.018   0.245   0.104   0.129   1.321   1.022  -4.296   0.075   0.220  -1.607  -1.514   4.313  -0.176  -1.127
 -0.013  -0.009  -0.045   0.025  -0.271  -0.633  -0.883  -0.068   0.055  -5.787  -1.557   1.741   0.669  -0.176   5.744   1.522
 -0.026  -0.019  -0.025  -0.309  -0.260  -0.405  -1.498  -0.170   0.200  -1.555  -3.979   1.351   0.502  -1.127   1.522   4.652
 -0.001  -0.000   0.041  -0.145  -0.104  -0.115  -1.067  -0.033   0.441  -0.764  -0.748   1.246   0.059  -0.503   0.892   0.838
  0.001   0.000  -0.021   0.009   0.007  -0.003   0.085   0.157  -0.082   0.061   0.034  -0.118  -0.095   0.052  -0.084  -0.025
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.000  -0.000  -0.007   0.001  -0.000  -0.003  -0.002   0.005   0.006   0.000   0.003   0.001  -0.005  -0.006  -0.001
  0.000  -0.002  -0.000   0.001  -0.008  -0.000   0.006  -0.004  -0.003  -0.007  -0.004  -0.006   0.004   0.004   0.008   0.004
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.007  -0.011   0.000   0.004  -0.008  -0.007   0.011  -0.002  -0.003   0.008   0.007
 -0.007   0.001  -0.000   0.012  -0.002  -0.003   0.008  -0.064  -0.015  -0.090  -0.005   0.008   0.047   0.001   0.063   0.010
  0.001  -0.008  -0.000  -0.002   0.013  -0.002  -0.089  -0.022   0.051   0.070   0.032   0.062   0.020  -0.036  -0.036  -0.013
 -0.000  -0.000  -0.007  -0.003  -0.002   0.029   0.122  -0.337   0.085   0.086   0.088  -0.053   0.224  -0.065  -0.037  -0.042
 -0.003   0.006  -0.011   0.008  -0.089   0.122   2.935  -2.457   0.008  -2.275   0.732  -1.450   1.708   0.055   1.587  -0.437
 -0.002  -0.004   0.000  -0.064  -0.022  -0.337  -2.457   3.924   0.979  -1.445  -0.979   1.750  -2.127  -0.651   0.980   0.719
  0.005  -0.003   0.004  -0.015   0.051   0.085   0.008   0.979   3.245   0.809   2.340   0.029  -0.625  -1.591  -0.673  -1.557
  0.006  -0.007  -0.008  -0.090   0.070   0.086  -2.275  -1.445   0.809   4.513   0.941   1.588   0.946  -0.665  -2.550  -0.687
  0.000  -0.004  -0.007  -0.005   0.032   0.088   0.732  -0.979   2.340   0.941   1.598  -0.434   0.673  -1.539  -0.679  -0.530
  0.003  -0.006   0.011   0.008   0.062  -0.053  -1.450   1.750   0.029   1.588  -0.434   0.536  -1.239  -0.007  -1.153   0.261
  0.001   0.004  -0.002   0.047   0.020   0.224   1.708  -2.127  -0.625   0.946   0.673  -1.239   1.051   0.453  -0.687  -0.502
 -0.005   0.004  -0.003   0.001  -0.036  -0.065   0.055  -0.651  -1.591  -0.665  -1.539  -0.007   0.453   0.665   0.504   1.090
 -0.006   0.008   0.008   0.063  -0.036  -0.037   1.587   0.980  -0.673  -2.550  -0.679  -1.153  -0.687   0.504   1.335   0.458
 -0.001   0.004   0.007   0.010  -0.013  -0.042  -0.437   0.719  -1.557  -0.687  -0.530   0.261  -0.502   1.090   0.458  -0.073
  0.004   0.003   0.007  -0.003  -0.002  -0.034  -0.022   0.083  -0.006  -0.015  -0.046   0.059  -0.017  -0.039   0.042   0.079
 -0.002  -0.001  -0.003   0.001   0.001   0.007  -0.052   0.166  -0.053  -0.037  -0.023  -0.007  -0.130   0.067  -0.005  -0.025


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.322   6.399   5.018  11.739
  2        0.211   6.208   4.956  11.375
  3        0.424   0.454   9.893  10.771
  4        0.424   0.455   9.893  10.771
  5        0.421   0.453   9.893  10.767
  6        0.419   0.445   9.892  10.757
  7        0.420   0.447   9.893  10.760
  8        0.419   0.445   9.892  10.757
  9        0.641   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.688
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.688
 25        0.641   0.047   0.000   0.688
 26        0.641   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.641   0.047   0.000   0.689
 32        0.641   0.047   0.000   0.689
 33        0.633   0.046   0.000   0.680
 34        0.640   0.043   0.000   0.684
 35        0.642   0.044   0.000   0.686
 36        0.641   0.043   0.000   0.684
 37        0.870   1.763   0.000   2.633
 38        0.872   1.768   0.000   2.640
 39        0.871   1.767   0.000   2.638
 40        0.871   1.766   0.000   2.637
 41        0.871   1.767   0.000   2.639
 42        0.871   1.767   0.000   2.639
 43        0.870   1.765   0.000   2.635
 44        0.871   1.767   0.000   2.639
 45        0.872   1.768   0.000   2.640
 46        0.870   1.763   0.000   2.633
 47        0.871   1.767   0.000   2.638
 48        0.871   1.766   0.000   2.637
 49        0.872   1.769   0.000   2.641
 50        0.870   1.763   0.000   2.633
 51        0.871   1.767   0.000   2.638
 52        0.871   1.767   0.000   2.638
 53        0.871   1.767   0.000   2.638
 54        0.871   1.767   0.000   2.638
 55        0.872   1.769   0.000   2.641
 56        0.870   1.763   0.000   2.633
 57        0.870   1.764   0.000   2.634
 58        0.871   1.768   0.000   2.639
 59        0.871   1.768   0.000   2.639
 60        0.871   1.768   0.000   2.639
 61        0.862   1.684   0.000   2.546
 62        0.865   1.766   0.000   2.632
 63        0.861   1.687   0.000   2.548
 64        0.865   1.766   0.000   2.631
 65        0.862   1.688   0.000   2.550
 66        0.866   1.768   0.000   2.634
 67        0.860   1.686   0.000   2.546
 68        0.865   1.764   0.000   2.629
 69        0.863   1.684   0.000   2.546
 70        0.866   1.767   0.000   2.632
 71        0.861   1.687   0.000   2.548
 72        0.865   1.766   0.000   2.631
 73        0.860   1.685   0.000   2.545
 74        0.865   1.763   0.000   2.628
 75        0.861   1.686   0.000   2.546
 76        0.866   1.764   0.000   2.630
 77        0.861   1.686   0.000   2.546
 78        0.866   1.764   0.000   2.630
 79        0.860   1.685   0.000   2.545
 80        0.865   1.763   0.000   2.628
 81        0.860   1.685   0.000   2.545
 82        0.865   1.765   0.000   2.630
 83        0.861   1.687   0.000   2.548
 84        0.866   1.765   0.000   2.631
 85        0.841   1.808   0.000   2.649
 86        1.552   3.451   0.000   5.003
 87        1.547   3.462   0.000   5.010
 88        1.572   3.555   0.000   5.127
 89        1.570   3.568   0.000   5.138
 90        1.567   3.572   0.000   5.139
 91        1.567   3.570   0.000   5.137
 92        1.566   3.574   0.000   5.141
 93        1.566   3.574   0.000   5.141
 94        1.569   3.572   0.000   5.141
 95        1.567   3.577   0.000   5.143
 96        1.570   3.568   0.000   5.137
 97        1.572   3.555   0.000   5.127
 98        1.567   3.572   0.000   5.139
 99        1.567   3.570   0.000   5.137
100        1.564   3.582   0.000   5.147
101        1.568   3.564   0.000   5.132
102        1.566   3.572   0.000   5.138
103        1.566   3.571   0.000   5.138
104        1.566   3.571   0.000   5.138
105        1.566   3.572   0.000   5.138
106        1.564   3.582   0.000   5.147
107        1.568   3.564   0.000   5.132
108        1.568   3.566   0.000   5.134
109        1.565   3.581   0.000   5.145
110        1.566   3.573   0.000   5.139
111        1.566   3.573   0.000   5.139
112        1.605   3.309   0.000   4.914
------------------------------------------------
tot      105.792 198.149  69.329 373.270
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.031   2.612   2.663
  2        0.023   0.051   4.303   4.376
  3        0.001   0.001   0.001   0.003
  4        0.001   0.001   0.001   0.003
  5        0.002   0.003   0.002   0.007
  6        0.001   0.001   0.003   0.005
  7        0.001   0.001   0.003   0.005
  8        0.001   0.001   0.003   0.005
  9        0.000  -0.000   0.000   0.000
 10        0.000  -0.000   0.000  -0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000  -0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000  -0.000   0.000  -0.001
 34       -0.000  -0.000   0.000  -0.000
 35       -0.000  -0.000   0.000  -0.000
 36        0.000  -0.000   0.000  -0.000
 37        0.000  -0.001   0.000  -0.001
 38       -0.000  -0.001   0.000  -0.001
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000   0.000   0.000   0.000
 45       -0.000  -0.001   0.000  -0.001
 46        0.000  -0.001   0.000  -0.001
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.002   0.000   0.002
 50        0.000   0.002   0.000   0.002
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.002   0.000   0.002
 56        0.000   0.002   0.000   0.002
 57        0.000   0.002   0.000   0.002
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.001   0.002   0.000   0.003
 62        0.000   0.002   0.000   0.002
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.002   0.009   0.000   0.011
 68       -0.000   0.001   0.000   0.001
 69        0.001   0.002   0.000   0.003
 70        0.000   0.002   0.000   0.002
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.002   0.012   0.000   0.014
 74        0.000  -0.001   0.000  -0.000
 75       -0.000   0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79        0.002   0.012   0.000   0.014
 80        0.000  -0.001   0.000  -0.000
 81        0.002   0.012   0.000   0.014
 82        0.000   0.001   0.000   0.001
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.002   0.000  -0.002
 86        0.002   0.031   0.000   0.033
 87        0.005   0.063   0.000   0.068
 88        0.002   0.009   0.000   0.011
 89        0.000   0.005   0.000   0.005
 90        0.000   0.000   0.000   0.001
 91        0.000   0.001   0.000   0.001
 92        0.000  -0.001   0.000  -0.001
 93        0.000  -0.001   0.000  -0.001
 94        0.004  -0.003   0.000   0.000
 95        0.000   0.008   0.000   0.008
 96        0.000   0.005   0.000   0.005
 97        0.002   0.009   0.000   0.011
 98        0.000   0.000   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.003   0.025   0.000   0.028
101        0.000   0.009   0.000   0.009
102        0.000   0.001   0.000   0.001
103        0.000   0.001   0.000   0.001
104        0.000   0.001   0.000   0.001
105        0.000   0.001   0.000   0.001
106        0.003   0.025   0.000   0.028
107        0.000   0.009   0.000   0.009
108        0.000   0.009   0.000   0.009
109        0.003   0.023   0.000   0.026
110        0.000   0.001   0.000   0.001
111        0.000   0.001   0.000   0.001
112        0.001   0.056   0.000   0.057
------------------------------------------------
tot        0.087   0.438   6.929   7.454
 
    FORLOC:  cpu time    0.1160: real time    0.1127
    FORNL :  cpu time   23.0214: real time   23.0392
    STRESS:  cpu time   34.2581: real time   34.2833
    FORCOR:  cpu time    0.7320: real time    0.7379
    OFIELD:  cpu time    0.0040: real time    0.0024

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

         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)   -5.72136

 E6    (eV) :    -3.8922
 E8    (eV) :    -1.8291
 % E8        : 31.97
    FORVDW:  cpu time    0.6440: real time    0.6598

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   290.20493   290.20493   290.20493
  Ewald   11229.37373 11622.57368 11399.40577   765.90785   318.74431   447.91909
  Hartree 21119.19432 21374.31701 21284.46483   552.85937   125.77975   298.27358
  E(xc)   -2220.55261 -2219.59736 -2220.41932     1.08444     1.15527     0.78572
  Local  -37415.35598-38045.26009-37749.70248 -1302.84612  -419.87121  -734.50630
  n-local -1167.78645 -1174.60463 -1173.64263    -1.00723    -1.31179    -0.73912
  augment   593.94683   597.39387   598.39526    -0.95969    -1.41378    -0.72039
  Kinetic  7565.66600  7550.58321  7566.43656   -15.79590   -22.45228   -11.54163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.48223    -3.41699    -3.40911    -0.06177    -0.02926    -0.03460
  -------------------------------------------------------------------------------------
  Total      -8.79148    -7.80638    -8.26619    -0.81907     0.60101    -0.56365
  in kB      -3.15523    -2.80168    -2.96670    -0.29396     0.21570    -0.20229
  external pressure =       -2.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4464.18
      direct lattice vectors                 reciprocal lattice vectors
    18.420200000  0.000000000  0.000000000     0.054288227 -0.031627207 -0.022439903
     9.335173132 16.023861883  0.000000000     0.000000000  0.062406928 -0.021839476
     9.335173132  5.292852985 15.124478732     0.000000000  0.000000000  0.066117981

  length of vectors
    18.420200000 18.544800000 18.544800000     0.066716123  0.066117981  0.066117981


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.596E+03 -.452E+03 -.318E+03   -.596E+03 0.449E+03 0.316E+03   -.988E-02 0.243E+01 0.172E+01
   -.669E+03 0.427E+03 0.302E+03   0.666E+03 -.425E+03 -.300E+03   0.304E+01 -.196E+01 -.139E+01
   -.114E+03 0.717E+03 -.235E+03   0.114E+03 -.717E+03 0.235E+03   0.790E+00 -.315E+00 -.447E+00
   -.110E+03 0.165E+02 0.759E+03   0.109E+03 -.160E+02 -.759E+03   0.822E+00 -.500E+00 -.141E+00
   -.662E+03 -.337E+03 -.239E+03   0.661E+03 0.338E+03 0.239E+03   0.104E+01 -.528E+00 -.369E+00
   0.111E+02 -.645E+03 0.248E+03   -.110E+02 0.643E+03 -.248E+03   -.346E-01 0.201E+01 -.972E+00
   0.572E+03 0.323E+03 0.229E+03   -.570E+03 -.322E+03 -.228E+03   -.192E+01 -.111E+01 -.782E+00
   0.110E+02 0.219E+02 -.691E+03   -.110E+02 -.217E+02 0.689E+03   -.396E-01 -.251E+00 0.222E+01
   0.436E+02 -.821E+02 -.179E+02   -.436E+02 0.878E+02 0.165E+02   -.667E-01 -.572E+01 0.138E+01
   -.431E+02 0.871E+02 -.467E+01   0.476E+02 -.904E+02 0.268E+01   -.445E+01 0.333E+01 0.199E+01
   0.434E+02 0.246E+02 0.774E+02   -.481E+02 -.273E+02 -.797E+02   0.471E+01 0.267E+01 0.234E+01
   -.490E+02 -.262E+02 -.748E+02   0.495E+02 0.264E+02 0.807E+02   -.409E+00 -.138E+00 -.588E+01
   -.450E+01 0.585E+02 -.745E+02   0.457E+01 -.589E+02 0.804E+02   -.750E-01 0.409E+00 -.589E+01
   -.395E+01 -.513E+02 0.798E+02   0.402E+01 0.568E+02 -.821E+02   -.664E-01 -.542E+01 0.233E+01
   0.925E+02 -.581E+01 -.404E+01   -.976E+02 0.337E+01 0.231E+01   0.506E+01 0.244E+01 0.174E+01
   -.940E+02 -.402E+01 -.300E+01   0.991E+02 0.146E+01 0.120E+01   -.502E+01 0.256E+01 0.181E+01
   -.430E+02 0.248E+02 0.836E+02   0.475E+02 -.278E+02 -.861E+02   -.445E+01 0.298E+01 0.249E+01
   0.436E+02 -.438E+02 -.714E+02   -.436E+02 0.444E+02 0.773E+02   -.672E-01 -.588E+00 -.586E+01
   0.433E+02 0.811E+02 -.243E+01   -.480E+02 -.842E+02 0.684E+00   0.471E+01 0.309E+01 0.175E+01
   -.491E+02 -.793E+02 -.239E-01   0.495E+02 0.849E+02 -.179E+01   -.410E+00 -.560E+01 0.182E+01
   -.402E+02 0.835E+02 0.411E+01   0.401E+02 -.892E+02 -.275E+01   0.911E-01 0.574E+01 -.135E+01
   0.457E+02 -.814E+02 -.796E+01   -.503E+02 0.847E+02 0.976E+01   0.455E+01 -.329E+01 -.179E+01
   0.465E+02 0.250E+02 0.749E+02   -.469E+02 -.251E+02 -.808E+02   0.393E+00 0.122E+00 0.589E+01
   -.465E+02 -.254E+02 -.752E+02   0.512E+02 0.281E+02 0.775E+02   -.473E+01 -.267E+01 -.232E+01
   -.465E+02 -.794E+02 0.842E+00   0.512E+02 0.825E+02 0.904E+00   -.473E+01 -.307E+01 -.175E+01
   0.465E+02 0.789E+02 -.118E+01   -.469E+02 -.845E+02 0.301E+01   0.395E+00 0.560E+01 -.183E+01
   -.402E+02 0.317E+02 0.773E+02   0.401E+02 -.323E+02 -.831E+02   0.931E-01 0.618E+00 0.586E+01
   0.457E+02 -.342E+02 -.741E+02   -.503E+02 0.370E+02 0.767E+02   0.456E+01 -.277E+01 -.251E+01
   0.922E+02 -.341E+01 -.235E+01   -.972E+02 0.596E+01 0.415E+01   0.500E+01 -.255E+01 -.180E+01
   -.921E+02 -.147E+00 -.282E+00   0.972E+02 0.259E+01 0.202E+01   -.507E+01 -.244E+01 -.174E+01
   0.350E+00 -.530E+02 0.763E+02   -.433E+00 0.534E+02 -.822E+02   0.817E-01 -.396E+00 0.589E+01
   0.259E+00 0.546E+02 -.751E+02   -.343E+00 -.600E+02 0.774E+02   0.826E-01 0.543E+01 -.232E+01
   0.660E+02 0.787E+01 0.843E+01   -.652E+02 -.316E+01 -.552E+01   -.806E+00 -.473E+01 -.292E+01
   0.906E+02 0.530E+02 0.172E+01   -.952E+02 -.555E+02 0.149E+00   0.455E+01 0.243E+01 -.190E+01
   0.242E+02 0.749E+02 0.135E+02   -.200E+02 -.783E+02 -.129E+02   -.424E+01 0.341E+01 -.659E+00
   0.590E+02 0.178E+02 0.776E+02   -.597E+02 -.166E+02 -.830E+02   0.625E+00 -.126E+01 0.532E+01
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 -----------------------------------------------------------------------------------------------
   -.166E+02 -.862E+01 -.634E+01   -.136E-11 0.909E-12 0.412E-12   0.166E+02 0.862E+01 0.634E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44336      6.16487      4.37058         0.004855      0.000906     -0.000102
     29.50493     15.00333     10.64530        -0.001832      0.003655      0.002572
      9.25155      3.47406      4.43520         0.008475     -0.000143      0.003932
      9.25046      5.33461      1.81365         0.005786      0.003882     -0.003296
     10.83053      6.24956      4.43443        -0.009965      0.001915      0.003665
     27.84766     17.85124     10.68235         0.001980      0.000681      0.000370
     26.21074     15.07428     10.69559        -0.001972      0.002635      0.003981
     27.84716     15.97961     13.32108         0.000153      0.000191      0.000655
     23.26974      5.21609      7.21437         0.002113      0.001435      0.004523
     16.05190     17.37609      6.97497         0.003001     -0.001246     -0.001885
     21.24133     12.19251     14.11493        -0.001055     -0.002140      0.002540
     14.08722      8.09389      2.49654        -0.004316     -0.003850      0.001877
     18.61754     15.81146      2.48247        -0.001024      0.002812      0.001260
     18.61574      7.56661     14.10167        -0.001523      0.002267      0.001457
     25.46669      9.60482      6.81305        -0.007470     -0.000711     -0.000381
     11.34322      9.57178      6.79408        -0.002607     -0.001054     -0.000892
     16.05187     12.32502     14.09701         0.003200     -0.001743     -0.001853
     23.26992      8.53364      2.54089         0.002667      0.004527     -0.001076
     21.24168     17.35005      6.84602        -0.001188      0.001901     -0.002654
     14.08875      5.02920      6.81340        -0.003893      0.000867     -0.004216
     14.18665     16.38667      8.31312         0.000705     -0.001324      0.004532
     21.37547      4.21472      8.51492         0.002717     -0.003034      0.011652
     23.00155     13.22992     12.66754         0.002054      0.000280     -0.004745
     15.84820      9.12749      1.04618         0.003628      0.000478      0.004496
     15.84963      4.00156      8.26824         0.003980      0.004242     -0.000965
     23.00175     16.32648      8.30346         0.001894     -0.004181      0.001659
     14.18554     13.25975     12.72148         0.000445      0.005046     -0.003133
     21.37455      9.42889      1.16654         0.002884      0.010596     -0.006707
     25.49324     11.64812      8.26270        -0.001721      0.001163      0.000804
     11.37026     11.61066      8.24053        -0.006806      0.001492      0.000874
     18.55146      5.52250     12.65298        -0.001413     -0.002878     -0.004191
     18.55140     13.76855      1.03268        -0.001108     -0.005116     -0.001057
      5.85642      3.62155      2.71666         0.001209     -0.020265     -0.008557
      4.78143      2.21063      2.52207        -0.008477     -0.010416     -0.021831
      6.53925      2.02060      2.27335        -0.003661     -0.014062     -0.000522
      5.56404      2.94526      1.08604         0.005021     -0.023745     -0.009292
     23.26652      4.15550      7.46470         0.007290     -0.002567      0.007826
     15.23339     17.99962      7.33112         0.001461      0.001316      0.004288
     22.10713     12.68266     14.55834        -0.001230     -0.001283      0.003812
     14.00135      8.06252      1.41106        -0.001409     -0.001572     -0.001197
     18.60375     15.89934      1.39691         0.001744      0.003122     -0.001801
     18.60304      6.57108     14.54330         0.000279     -0.001814      0.003582
     26.40985     10.04928      7.12942        -0.000291     -0.003375     -0.002768
     10.41186     10.03229      7.11982        -0.002496     -0.000896     -0.000716
     15.23312     12.86677     14.56790         0.000702      0.004119      0.000079
     23.26652      8.41959      1.45712         0.007892      0.007350     -0.004360
     22.10770     17.93030      7.16192        -0.001313      0.004698     -0.003296
     14.00265      3.99445      7.14278        -0.002024     -0.001742     -0.000398
     14.19263     17.44802      8.06913         0.000531      0.002223      0.006381
     22.21136      3.59684      8.18832         0.004152     -0.003906      0.007032
     23.08620     13.25947     13.75302         0.001447      0.000439      0.002552
     14.98108      8.63806      0.60464         0.001777      0.001156      0.000099
     14.98227      3.42332      7.95247         0.001651      0.001227      0.000133
     23.08668     17.36065      7.97242         0.000911      0.001280     -0.001132
     14.19187     13.38037     13.80380         0.000710      0.006505     -0.001186
     22.21079      8.91727      0.69105         0.004267      0.005443     -0.006587
     26.42475     11.18695      7.93650         0.000299      0.000290     -0.000040
     10.42655     11.16719      7.92496        -0.005286     -0.001069     -0.000396
     18.56621      5.43553     13.73856        -0.000875     -0.003280     -0.000285
     18.56629     14.76422      0.59149        -0.001307     -0.001556     -0.004266
      7.00635      3.89311      6.16719         0.003732     -0.002176      0.004254
      5.90591      3.34735      7.02327         0.006935     -0.002379      0.004252
     11.83142      6.80510      1.69752        -0.000135     -0.000532      0.006350
     12.88774      7.43118      0.83320        -0.002737     -0.003400      0.003819
      9.32046      2.37649      1.68371        -0.000435      0.006484      0.004768
      9.28784      1.15411      0.81719         0.000824      0.008107      0.003766
      9.21340      8.23477      5.84301        -0.005300      0.002511     -0.000074
      9.19386      9.46045      6.71291        -0.003716     -0.001372     -0.000984
      7.00723      7.10925      1.63633         0.005884      0.003848     -0.002420
      5.90601      7.73663      0.83964         0.008127      0.004674     -0.004489
     11.83221      3.84981      5.86210        -0.000040      0.005150     -0.002078
     12.88870      3.24074      6.73829        -0.003029      0.002467     -0.004546
     30.42205     17.62903      9.28425         0.000617     -0.000257      0.001277
     31.54376     18.25039      8.50111        -0.003480     -0.002126      0.003301
     25.26152     14.50429     13.45893         0.002099      0.000662     -0.001029
     24.20134     13.88793     14.33034         0.001659      0.000525     -0.000642
     25.26209     17.49405      9.24427         0.002052     -0.000675      0.001311
     24.20210     18.11292      8.37448         0.002133      0.001208     -0.000412
     30.42111     14.58626     13.57369         0.001020      0.001282     -0.000376
     31.54300     14.05275     14.41881        -0.004094      0.002101     -0.003608
     27.66929     12.98264      9.21159        -0.001861     -0.000303     -0.001104
     27.64321     11.75784      8.34269        -0.001702     -0.001827     -0.001104
     27.84590     18.95514     13.44852        -0.001896     -0.001861     -0.001397
     27.88247     20.18051     14.31760        -0.003597     -0.003283     -0.003108
      5.68824      2.69972      2.14723        -0.002919     -0.021729     -0.011061
      9.11618      5.39387      3.82655         0.012243     -0.006161     -0.005469
     27.84589     15.98228     11.33985        -0.003398      0.003175      0.003046
      7.20549      5.15958      6.10935        -0.001463     -0.003934      0.001741
      7.69610      3.02673      5.52794         0.005568      0.003499     -0.006578
     10.85175      6.23965      1.10376         0.001269     -0.000950      0.006186
     11.98633      6.87840      2.96419        -0.006725     -0.001095      0.004276
      9.34070      2.19580      2.94843        -0.000388      0.004815      0.002893
      9.32643      3.51006      1.09567        -0.001643      0.005451      0.003220
      8.10306      7.72088      5.47764        -0.003386      0.002563      0.002841
     10.37244      7.79313      5.53008        -0.007239     -0.002864     -0.000585
      7.69329      6.21622      1.03075         0.002385     -0.001752      0.006333
      7.21130      7.47650      2.84909         0.002185      0.002616     -0.001735
     10.85220      3.10289      5.52527         0.001029      0.007418     -0.000745
     11.98729      5.06952      5.51246        -0.007869      0.006308     -0.004477
     30.52692     16.38821      9.57836        -0.001232      0.000598     -0.001466
     29.43534     18.37466      9.60846         0.000711     -0.003051      0.007984
     25.08576     14.43450     12.19532         0.003314      0.002448      0.001191
     26.25630     15.04760     14.04864         0.003307      0.001233     -0.001224
     26.25706     18.22997      9.56205         0.003199     -0.000538      0.001440
     25.08596     16.27851      9.59626         0.002864      0.002163      0.002514
     30.52590     14.45350     12.30542        -0.001301     -0.000223     -0.000066
     29.43453     15.13883     14.17030        -0.000137      0.005619     -0.003920
     26.54535     13.47961      9.56393        -0.002413      0.003544      0.002797
     28.81312     13.45045      9.54367        -0.006557      0.001046      0.001007
     27.83281     19.14075     12.18474        -0.000684     -0.002013     -0.000881
     27.83270     17.82380     14.04151         0.001679     -0.002137     -0.001610
      6.08371      5.44235      3.85322        -0.011071      0.003950      0.005766
 -----------------------------------------------------------------------------------
    total drift:                                0.003432     -0.004300     -0.001386


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -770.83083122 eV

  energy  without entropy=     -770.83083122  energy(sigma->0) =     -770.83083122
 


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


    POTLOK:  cpu time    0.6920: real time    0.6934


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


 stress matrix after NEB project (eV)
     -8.79148     -0.81907     -0.56365
     -0.81907     -7.80638      0.60101
     -0.56365      0.60101     -8.26619
  FORCES: max atom, RMS     0.025988    0.007724
  FORCE total and by dimension    0.081741    0.023745
  Stress total and by dimension   14.465791    8.791483
 writing wavefunctions
     LOOP+:  cpu time  221.0658: real time  357.2082
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.322   6.399   5.018  11.739
  2        0.211   6.208   4.956  11.375
  3        0.424   0.454   9.893  10.771
  4        0.424   0.455   9.893  10.771
  5        0.421   0.453   9.893  10.767
  6        0.419   0.445   9.892  10.757
  7        0.420   0.447   9.893  10.760
  8        0.419   0.445   9.892  10.757
  9        0.641   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.688
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.688
 25        0.641   0.047   0.000   0.688
 26        0.641   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.641   0.047   0.000   0.689
 32        0.641   0.047   0.000   0.689
 33        0.633   0.046   0.000   0.680
 34        0.640   0.043   0.000   0.684
 35        0.642   0.044   0.000   0.686
 36        0.641   0.043   0.000   0.684
 37        0.870   1.763   0.000   2.633
 38        0.872   1.768   0.000   2.640
 39        0.871   1.767   0.000   2.638
 40        0.871   1.766   0.000   2.637
 41        0.871   1.767   0.000   2.639
 42        0.871   1.767   0.000   2.639
 43        0.870   1.765   0.000   2.635
 44        0.871   1.767   0.000   2.639
 45        0.872   1.768   0.000   2.640
 46        0.870   1.763   0.000   2.633
 47        0.871   1.767   0.000   2.638
 48        0.871   1.766   0.000   2.637
 49        0.872   1.769   0.000   2.641
 50        0.870   1.763   0.000   2.633
 51        0.871   1.767   0.000   2.638
 52        0.871   1.767   0.000   2.638
 53        0.871   1.767   0.000   2.638
 54        0.871   1.767   0.000   2.638
 55        0.872   1.769   0.000   2.641
 56        0.870   1.763   0.000   2.633
 57        0.870   1.764   0.000   2.634
 58        0.871   1.768   0.000   2.639
 59        0.871   1.768   0.000   2.639
 60        0.871   1.768   0.000   2.639
 61        0.862   1.684   0.000   2.546
 62        0.865   1.766   0.000   2.632
 63        0.861   1.687   0.000   2.548
 64        0.865   1.766   0.000   2.631
 65        0.862   1.688   0.000   2.550
 66        0.866   1.768   0.000   2.634
 67        0.860   1.686   0.000   2.546
 68        0.865   1.764   0.000   2.629
 69        0.863   1.684   0.000   2.546
 70        0.866   1.767   0.000   2.632
 71        0.861   1.687   0.000   2.548
 72        0.865   1.766   0.000   2.631
 73        0.860   1.685   0.000   2.545
 74        0.865   1.763   0.000   2.628
 75        0.861   1.686   0.000   2.546
 76        0.866   1.764   0.000   2.630
 77        0.861   1.686   0.000   2.546
 78        0.866   1.764   0.000   2.630
 79        0.860   1.685   0.000   2.545
 80        0.865   1.763   0.000   2.628
 81        0.860   1.685   0.000   2.545
 82        0.865   1.765   0.000   2.630
 83        0.861   1.687   0.000   2.548
 84        0.866   1.765   0.000   2.631
 85        0.841   1.808   0.000   2.649
 86        1.552   3.451   0.000   5.003
 87        1.547   3.462   0.000   5.010
 88        1.572   3.555   0.000   5.127
 89        1.570   3.568   0.000   5.138
 90        1.567   3.572   0.000   5.139
 91        1.567   3.570   0.000   5.137
 92        1.566   3.574   0.000   5.141
 93        1.566   3.574   0.000   5.141
 94        1.569   3.572   0.000   5.141
 95        1.567   3.577   0.000   5.143
 96        1.570   3.568   0.000   5.137
 97        1.572   3.555   0.000   5.127
 98        1.567   3.572   0.000   5.139
 99        1.567   3.570   0.000   5.137
100        1.564   3.582   0.000   5.147
101        1.568   3.564   0.000   5.132
102        1.566   3.572   0.000   5.138
103        1.566   3.571   0.000   5.138
104        1.566   3.571   0.000   5.138
105        1.566   3.572   0.000   5.138
106        1.564   3.582   0.000   5.147
107        1.568   3.564   0.000   5.132
108        1.568   3.566   0.000   5.134
109        1.565   3.581   0.000   5.145
110        1.566   3.573   0.000   5.139
111        1.566   3.573   0.000   5.139
112        1.605   3.309   0.000   4.914
------------------------------------------------
tot      105.792 198.149  69.329 373.270
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.031   2.612   2.663
  2        0.023   0.051   4.303   4.376
  3        0.001   0.001   0.001   0.003
  4        0.001   0.001   0.001   0.003
  5        0.002   0.003   0.002   0.007
  6        0.001   0.001   0.003   0.005
  7        0.001   0.001   0.003   0.005
  8        0.001   0.001   0.003   0.005
  9        0.000  -0.000   0.000   0.000
 10        0.000  -0.000   0.000  -0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000  -0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000  -0.000   0.000  -0.001
 34       -0.000  -0.000   0.000  -0.000
 35       -0.000  -0.000   0.000  -0.000
 36        0.000  -0.000   0.000  -0.000
 37        0.000  -0.001   0.000  -0.001
 38       -0.000  -0.001   0.000  -0.001
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000   0.000   0.000   0.000
 45       -0.000  -0.001   0.000  -0.001
 46        0.000  -0.001   0.000  -0.001
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.002   0.000   0.002
 50        0.000   0.002   0.000   0.002
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.002   0.000   0.002
 56        0.000   0.002   0.000   0.002
 57        0.000   0.002   0.000   0.002
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.001   0.002   0.000   0.003
 62        0.000   0.002   0.000   0.002
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.002   0.009   0.000   0.011
 68       -0.000   0.001   0.000   0.001
 69        0.001   0.002   0.000   0.003
 70        0.000   0.002   0.000   0.002
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.002   0.012   0.000   0.014
 74        0.000  -0.001   0.000  -0.000
 75       -0.000   0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79        0.002   0.012   0.000   0.014
 80        0.000  -0.001   0.000  -0.000
 81        0.002   0.012   0.000   0.014
 82        0.000   0.001   0.000   0.001
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.002   0.000  -0.002
 86        0.002   0.031   0.000   0.033
 87        0.005   0.063   0.000   0.068
 88        0.002   0.009   0.000   0.011
 89        0.000   0.005   0.000   0.005
 90        0.000   0.000   0.000   0.001
 91        0.000   0.001   0.000   0.001
 92        0.000  -0.001   0.000  -0.001
 93        0.000  -0.001   0.000  -0.001
 94        0.004  -0.003   0.000   0.000
 95        0.000   0.008   0.000   0.008
 96        0.000   0.005   0.000   0.005
 97        0.002   0.009   0.000   0.011
 98        0.000   0.000   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.003   0.025   0.000   0.028
101        0.000   0.009   0.000   0.009
102        0.000   0.001   0.000   0.001
103        0.000   0.001   0.000   0.001
104        0.000   0.001   0.000   0.001
105        0.000   0.001   0.000   0.001
106        0.003   0.025   0.000   0.028
107        0.000   0.009   0.000   0.009
108        0.000   0.009   0.000   0.009
109        0.003   0.023   0.000   0.026
110        0.000   0.001   0.000   0.001
111        0.000   0.001   0.000   0.001
112        0.001   0.056   0.000   0.057
------------------------------------------------
tot        0.087   0.438   6.929   7.454
 

 total amount of memory used by VASP on root node   243779. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      31339. kBytes
   fftplans  :      12375. kBytes
   grid      :      37188. kBytes
   one-center:        217. kBytes
   wavefun   :     132660. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      458.661
                            User time (sec):      312.884
                          System time (sec):      145.777
                         Elapsed time (sec):      608.090
  
                   Maximum memory used (kb):      443100.
                   Average memory used (kb):           0.
  
                          Minor page faults:       132750
                          Major page faults:            0
                 Voluntary context switches:         5747
